Import Upstream version 2.2.dfsg.0
Georges Khaznadar
5 years ago
| 0 | Jerome Pansanel - main author | |
| 1 | Jean Brefort - debugging and feature ideas | |
| 2 | I-Yuan Chiang - traditional chinese translation and debugging | |
| 3 | George Khaznadar - debugging, feature ideas and debian package maintainer | |
| 4 | Jerome Kieffer - debugging with ghemical | |
| 5 | Patrick Lax - debugging and add-on for nucleobases | |
| 6 | Carsten Niehaus - debugging and feature ideas and german translations | |
| 7 | Noel O'Boyle - InChI bug fix | |
| 8 | Egon Willighagen - support for semantic markup and dutch translation |
| 0 | project(chemical-structures) | |
| 1 | ||
| 2 | set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/cmake/modules) | |
| 3 | ||
| 4 | cmake_minimum_required(VERSION 2.4.0) | |
| 5 | ||
| 6 | ################################################################# | |
| 7 | # Define global variables # | |
| 8 | ################################################################# | |
| 9 | set(VERSION 2.2) | |
| 10 | set(AVAILABLE_LANG "en" "es" "de" "fr" "nl" "tw") | |
| 11 | set(SHARE_HOME ${CMAKE_INSTALL_PREFIX}/share/chemical-structures) | |
| 12 | ||
| 13 | ################################################################# | |
| 14 | # Python Settings # | |
| 15 | ################################################################# | |
| 16 | find_package(PythonInterp REQUIRED) | |
| 17 | set(MAKEINDEXFILES ${CMAKE_SOURCE_DIR}/tools/make_index_files.py) | |
| 18 | set(MAKEXHTMLFILES ${CMAKE_SOURCE_DIR}/tools/make_xhtml_files.py) | |
| 19 | ||
| 20 | ################################################################# | |
| 21 | # Open Babel Settings # | |
| 22 | ################################################################# | |
| 23 | find_package(OpenBabel2Exe) | |
| 24 | ||
| 25 | ################################################################# | |
| 26 | # Define global target # | |
| 27 | ################################################################# | |
| 28 | add_custom_target(clean_xhtml) | |
| 29 | add_custom_target(clean_structure) | |
| 30 | ||
| 31 | ################################################################# | |
| 32 | # Add subdirectories # | |
| 33 | ################################################################# | |
| 34 | add_subdirectory(src) | |
| 35 |
| 0 | Copyright 2006-2009 The Chemical Structures Project. All rights reserved. | |
| 1 | ||
| 2 | Redistribution and use in source and binary forms, with or without | |
| 3 | modification, are permitted provided that the following conditions | |
| 4 | are met: | |
| 5 | 1. Redistributions of source code must retain the above copyright | |
| 6 | notice, this list of conditions and the following disclaimer. | |
| 7 | 2. Redistributions in binary form must reproduce the above copyright | |
| 8 | notice, this list of conditions and the following disclaimer in the | |
| 9 | documentation and/or other materials provided with the distribution. | |
| 10 | ||
| 11 | THIS SOFTWARE IS PROVIDED BY THE CHEMICAL STRUCTURES PROJECT ``AS IS'' AND ANY | |
| 12 | EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED | |
| 13 | WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE | |
| 14 | DISCLAIMED. IN NO EVENT SHALL THE CHEMICAL STRUCTURES PROJECT OR CONTRIBUTORS | |
| 15 | BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR | |
| 16 | CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE | |
| 17 | GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) | |
| 18 | HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT | |
| 19 | LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT | |
| 20 | OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. |
| 0 | 2009-07-08 17:00:43 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 1 | ||
| 2 | * Release 2.2 | |
| 3 | ||
| 4 | * Many fixes in tools | |
| 5 | ||
| 6 | * New htdocs/notices.html file | |
| 7 | ||
| 8 | * Compounds and directory are now sorted by alphabetic order | |
| 9 | ||
| 10 | * New version of Jmol included | |
| 11 | ||
| 12 | 2009-07-07 17:44:36 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 13 | ||
| 14 | * New categories added: | |
| 15 | Natural products | |
| 16 | Peptides | |
| 17 | ||
| 18 | * New structures added: | |
| 19 | carboxylic_acids/4-aminobutanoic_acid.cml | |
| 20 | ethers/tetrahydropyran.cml | |
| 21 | ketones/pyrrol-2-one.cml | |
| 22 | ketones/1_5-dihydro-2H-pyrrol-2-one.cml | |
| 23 | natural_products/norepinephrine.cml | |
| 24 | natural_products/coelenterazine.cml | |
| 25 | natural_products/D-luciferin.cml | |
| 26 | natural_products/R-adrenaline.cml | |
| 27 | peptides/aspartame.cml | |
| 28 | ||
| 29 | 2008-02-23 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 30 | ||
| 31 | * Traditionnal Chinese translation added | |
| 32 | ||
| 33 | 2009-02-04 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 34 | ||
| 35 | * The build system has been updated. The out-of-source build is now | |
| 36 | supported. | |
| 37 | ||
| 38 | 2008-01-03 15:05:40 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 39 | ||
| 40 | * Release 2.1 | |
| 41 | ||
| 42 | 2008-01-01 13:45:18 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 43 | ||
| 44 | * Fix some html lines for xhtml1.0-strict compliancy | |
| 45 | ||
| 46 | * Many table element are replaced by div element | |
| 47 | ||
| 48 | * style.css is updated to fit new html | |
| 49 | ||
| 50 | 2007-12-10 12:54:05 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 51 | ||
| 52 | * Spanish translation available | |
| 53 | ||
| 54 | * Minor bug fixes | |
| 55 | ||
| 56 | 2007-12-06 14:34:22 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 57 | ||
| 58 | * Switch from RDFa to MicroFormat | |
| 59 | ||
| 60 | 2007-12-03 11:38:40 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 61 | ||
| 62 | * New structures: | |
| 63 | polycyclic_alkanes/norbornane.cml | |
| 64 | drugs/diazepam.cml | |
| 65 | aromatics/5-phenyl-1_3-dihydro-2H-1_4-benzodiazepin-2-one.cml | |
| 66 | aromatics/1H-1_4-benzodiazepine.cml | |
| 67 | aromatics/1H-1_2-benzodiazepine.cml | |
| 68 | amino_acids/L-4-nitrophenylalanine.cml | |
| 69 | ||
| 70 | 2007-11-30 13:52:33 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 71 | ||
| 72 | * RDFa support is added | |
| 73 | ||
| 74 | * Some bug fixes | |
| 75 | ||
| 76 | * Some german translation issues have been fixed | |
| 77 | ||
| 78 | * Improved formula index | |
| 79 | ||
| 80 | * French translations are available for each compound | |
| 81 | ||
| 82 | 2007-11-30 12:05:28 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 83 | ||
| 84 | * Renamed structures: | |
| 85 | water/water.cml | |
| 86 | thiols/R_butane-2-thiol.cml | |
| 87 | polycyclic_aromatics/caffeine.cml | |
| 88 | polycyclic_aromatics/acenaphthenequinone.cml | |
| 89 | polycyclic_aromatics/uric_acid.cml | |
| 90 | polycyclic_aromatics/D-warfarin.cml | |
| 91 | polycyclic_aromatics/2-Benzofuranyl_methyl_ketone.cml | |
| 92 | polycyclic_aromatics/phthalimide.cml | |
| 93 | polycyclic_aromatics/coumarin.cml | |
| 94 | polycyclic_aromatics/chromone.cml | |
| 95 | polycyclic_aromatics/N-2-hydroxyethylphthalimide.cml | |
| 96 | ||
| 97 | 2007-11-28 12:01:44 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 98 | ||
| 99 | * Renamed structures: | |
| 100 | sulfones/p-toluenesulfonic_acid.cml | |
| 101 | sulfoxides/dimethyl_sulfoxide.cml | |
| 102 | ||
| 103 | 2007-11-27 17:45:46 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 104 | ||
| 105 | * Renamed structures | |
| 106 | polycyclic_alkanes/1R-camphor.cml | |
| 107 | polycyclic_alkanes/1R-camphene.cml | |
| 108 | nitriles/isobutyronitrile.cml | |
| 109 | nitriles/butyronitrile.cml | |
| 110 | nitriles/propionitrile.cml | |
| 111 | macrocycles/porphin.cml | |
| 112 | ketones/acetone.cml | |
| 113 | ketones/p-benzoquinone.cml | |
| 114 | ketones/o-benzoquinone.cml | |
| 115 | ketones/hexafluoroacetone.cml | |
| 116 | ketones/methyl_vinyl_ketone.cml | |
| 117 | heteroaromatics/nicotinamide.cml | |
| 118 | heteroaromatics/picolinic_acid.cml | |
| 119 | heteroaromatics/picolinamide.cml | |
| 120 | heteroaromatics/nicotinic_acid.cml | |
| 121 | heteroaromatics/isonicotinamide.cml | |
| 122 | heteroaromatics/isonicotinic_acid.cml | |
| 123 | ||
| 124 | 2007-11-26 20:45:34 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 125 | ||
| 126 | * Renamed structures: | |
| 127 | haloalkanes/2-chloro-2-methylpropane.cml | |
| 128 | nucleobases/*.cml | |
| 129 | ||
| 130 | 2007-11-25 16:35:33 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 131 | ||
| 132 | * Renamed structures: | |
| 133 | fatty_acids/cervonic_acid.cml | |
| 134 | fatty_acids/arachidonic_acid.cml | |
| 135 | fatty_acids/linolenic_acid.cml | |
| 136 | fatty_acids/stearic_acid.cml | |
| 137 | fatty_acids/oleic_acid.cml | |
| 138 | fatty_acids/lauric_acid.cml | |
| 139 | fatty_acids/myristic_acid.cml | |
| 140 | fatty_acids/palmitic_acid.cml | |
| 141 | fatty_acids/linoleic_acid.cml | |
| 142 | ||
| 143 | 2007-11-24 11:30:56 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 144 | ||
| 145 | * Renamed structures: | |
| 146 | drugs/D-amphetamine.cml | |
| 147 | carboxylic_acids/D-lactic_acid.cml | |
| 148 | carboxylic_acids/D-malic_acid.cml | |
| 149 | carboxylic_acids/L-ascorbic_acid.cml | |
| 150 | carboxylic_acids/L-lactic_acid.cml | |
| 151 | carboxylic_acids/L-malic_acid.cml | |
| 152 | ethers/dipropylether.cml | |
| 153 | ethers/di-tert-butylether.cml | |
| 154 | ethers/dibutylether.cml | |
| 155 | ethers/diisopropylether.cml | |
| 156 | ethers/diethylether.cml | |
| 157 | ethers/dimethylether.cml | |
| 158 | ethers/tetrahydrofuran.cml | |
| 159 | ||
| 160 | 2007-11-23 23:10:13 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 161 | ||
| 162 | * Renamed structures: | |
| 163 | carboxylic_acids/L-tartaric_acid.cml | |
| 164 | carboxylic_acids/D-tartaric_acid.cml | |
| 165 | carboxylic_acids/citric_acid.cml | |
| 166 | amino_acids/*.cml | |
| 167 | amines/{many}.cml | |
| 168 | ||
| 169 | 2007-10-03 13:39:45 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 170 | ||
| 171 | * Many carbohydrate structures have been added: | |
| 172 | carbohydrates/d-allose.cml | |
| 173 | carbohydrates/d-altrose.cml | |
| 174 | carbohydrates/d-arabinose.cml | |
| 175 | carbohydrates/d-erythrose.cml | |
| 176 | carbohydrates/d-erythrulose.cml | |
| 177 | carbohydrates/d-fructose.cml | |
| 178 | carbohydrates/d-galactose.cml | |
| 179 | carbohydrates/d-glucose.cml | |
| 180 | carbohydrates/d-glyceraldehyde.cml | |
| 181 | carbohydrates/d-gulose.cml | |
| 182 | carbohydrates/d-idose.cml | |
| 183 | carbohydrates/d-lyxose.cml | |
| 184 | carbohydrates/d-mannose.cml | |
| 185 | carbohydrates/d-psicose.cml | |
| 186 | carbohydrates/d-ribose.cml | |
| 187 | carbohydrates/d-ribulose.cml | |
| 188 | carbohydrates/d-sorbose.cml | |
| 189 | carbohydrates/d-tagatose.cml | |
| 190 | carbohydrates/d-talose.cml | |
| 191 | carbohydrates/d-threose.cml | |
| 192 | carbohydrates/d-xylose.cml | |
| 193 | carbohydrates/d-xylulose.cml | |
| 194 | carbohydrates/dihydroxyacetone.cml | |
| 195 | ||
| 196 | 2007-08-08 10:58:37 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 197 | ||
| 198 | * Update each file to UTF-8 (<?xml version="1.0" encoding="UTF-8"?> and | |
| 199 | recode ISO-8859-1..UTF-8) | |
| 200 | ||
| 201 | 2007-08-06 14:20:21 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 202 | ||
| 203 | * Update all files with new name for exact mass (monoisotopic mass) | |
| 204 | ||
| 205 | * Chage bpt and mpt to bp and mp | |
| 206 | ||
| 207 | * Uppercase for the first letter of the first word in each property title | |
| 208 | ||
| 209 | * Update indentation | |
| 210 | ||
| 211 | * Change xsd:decimal to xsd:double | |
| 212 | ||
| 213 | * Fix InChi identifiers | |
| 214 | ||
| 215 | 2007-07-18 18:30:15 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 216 | ||
| 217 | * Fix cml namespace for the 524 structures | |
| 218 | ||
| 219 | 2007-02-28 19:40:11 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 220 | ||
| 221 | * Add dutch translation | |
| 222 | ||
| 223 | * Fix InChI code | |
| 224 | ||
| 225 | * Fix width | |
| 226 | ||
| 227 | * Release 2.0.1 | |
| 228 | ||
| 229 | 2007-02-27 09:47:24 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 230 | ||
| 231 | * Create formulaindexwriter and nameindexwriter from dataindexwriter | |
| 232 | ||
| 233 | * Add a sort function for chemical formula to make_index.py | |
| 234 | ||
| 235 | * Add Kelvin units | |
| 236 | ||
| 237 | * Fix src/CMakeLists.txt | |
| 238 | ||
| 239 | * Release 2.0.0 | |
| 240 | ||
| 241 | 2007-02-26 15:59:25 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 242 | ||
| 243 | * Fix some translations in xml/l10n.xsl | |
| 244 | ||
| 245 | * Change many entries in src/styles/style.css | |
| 246 | ||
| 247 | * Move to cmake build system | |
| 248 | ||
| 249 | * Add a cmake module: FindOpenBabel2Exe.cmake | |
| 250 | ||
| 251 | * Add several python scripts for building and checking the webpages | |
| 252 | ||
| 253 | * Move some files to other directories: | |
| 254 | ||
| 255 | - pyridine derivatives to heteraromatics | |
| 256 | ||
| 257 | - bromosuccinimide to amides | |
| 258 | ||
| 259 | * Fix some IUPAC names | |
| 260 | ||
| 261 | 2006-11-24 13:58:25 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 262 | ||
| 263 | * Update xml/l10n.xsl | |
| 264 | ||
| 265 | * Add new structure directories: macrocycles, nitroalkanes, sulfones, | |
| 266 | sulfoxides and thiols | |
| 267 | ||
| 268 | * alcohols/Z-hex-3-en-1-ol.cml | |
| 269 | ||
| 270 | * alcohols/2_2_2-trifluoroethanol.cml | |
| 271 | ||
| 272 | * alcohols/2-thioethanol.cml | |
| 273 | ||
| 274 | * alcohols/1_1_1_3_3_3-hexafluoropropan-2-ol.cml | |
| 275 | ||
| 276 | * aldehydes/prop-2-enal.cml | |
| 277 | ||
| 278 | * alkenes/cycloocta-1_3-diene.cml | |
| 279 | ||
| 280 | * alkenes/cyclopenta-1_3-diene.cml | |
| 281 | ||
| 282 | * alkenes/cycloocta-1_3_5_7-tetraene.cml | |
| 283 | ||
| 284 | * alkenes/cycloocta-1_3_5-triene.cml | |
| 285 | ||
| 286 | * alkenes/cyclohexa-1_4-diene.cml | |
| 287 | ||
| 288 | * alkenes/cyclohexa-1_3-diene.cml | |
| 289 | ||
| 290 | * alkenes/cyclohepta-1_4-diene.cml | |
| 291 | ||
| 292 | * alkenes/cyclohepta-1_3_5-triene.cml | |
| 293 | ||
| 294 | * alkenes/cyclohepta-1_3-diene.cml | |
| 295 | ||
| 296 | * amides/N_N-dimethylacetamide.cml | |
| 297 | ||
| 298 | * amides/ethyl_carbamate.cml | |
| 299 | ||
| 300 | * amines/1R_2S-cyclohexane-1_2-diamine.cml | |
| 301 | ||
| 302 | * amines/1S_2S-cyclohexane-1_2-diamine.cml | |
| 303 | ||
| 304 | * amines/1_4-diazabicyclo_2_2_2_octane.cml | |
| 305 | ||
| 306 | * amines/2-methylpropan-2-amine.cml | |
| 307 | ||
| 308 | * amines/2S-butan-2-amine.cml | |
| 309 | ||
| 310 | * amines/N-ethylethanamine.cml | |
| 311 | ||
| 312 | * amines/N-methylmethanamine.cml | |
| 313 | ||
| 314 | * amines/N_N_N2_N2-tetramethylethane-1_2-diamine.cml | |
| 315 | ||
| 316 | * amines/cyclohexanamine.cml | |
| 317 | ||
| 318 | * amines/cyclopentamine.cml | |
| 319 | ||
| 320 | * amines/pentane-1_5-diamine.cml | |
| 321 | ||
| 322 | * aromatics/1-chloro-2-ethenylbenzene.cml | |
| 323 | ||
| 324 | * aromatics/1-chloro-2-methoxybenzene.cml | |
| 325 | ||
| 326 | * aromatics/1-chloro-3-methoxybenzene.cml | |
| 327 | ||
| 328 | * aromatics/1-chloro-4-methoxybenzene.cml | |
| 329 | ||
| 330 | * aromatics/1-phenylbutan-1-one.cml | |
| 331 | ||
| 332 | * aromatics/1_3_5-trichloro-2-methoxybenzene.cml | |
| 333 | ||
| 334 | * aromatics/2-chloro-4-nitroaniline.cml | |
| 335 | ||
| 336 | * aromatics/2-chloro-5-methylphenol.cml | |
| 337 | ||
| 338 | * aromatics/2_2-dimethyl-3H-benzofuran-7-yl_N-methylcarbamate.cml | |
| 339 | ||
| 340 | * aromatics/2_3_4_5_6-pentachlorophenol.cml | |
| 341 | ||
| 342 | * aromatics/2_4_6-trichlorophenol.cml | |
| 343 | ||
| 344 | * aromatics/4-bromo-5-methyl-2-propan-2-yl-phenol.cml | |
| 345 | ||
| 346 | * aromatics/4-chloro-2-methylphenol.cml | |
| 347 | ||
| 348 | * aromatics/4-chloro-3-methylphenol.cml | |
| 349 | ||
| 350 | * aromatics/4-chloroaniline.cml | |
| 351 | ||
| 352 | * aromatics/4-methoxybenzaldehyde.cml | |
| 353 | ||
| 354 | * aromatics/4-methylbenzoic_acid.cml | |
| 355 | ||
| 356 | * aromatics/4-octylphenol.cml | |
| 357 | ||
| 358 | * aromatics/5-chloro-2-2_4-dichlorophenoxy_phenol.cml | |
| 359 | ||
| 360 | * aromatics/E-2-chloroethenyl_benzene.cml | |
| 361 | ||
| 362 | * aromatics/E-2-phenylethenyl_benzene.cml | |
| 363 | ||
| 364 | * aromatics/benzhydrylbenzene.cml | |
| 365 | ||
| 366 | * aromatics/benzonitrile.cml | |
| 367 | ||
| 368 | * aromatics/nitrobenzene.cml | |
| 369 | ||
| 370 | * carboxylic_acids/2_2-dichloroacetic_acid.cml | |
| 371 | ||
| 372 | * carboxylic_acids/2_2_2-trichloroacetic_acid.cml | |
| 373 | ||
| 374 | * drugs/2S-1-phenylpropan-2-amine.cml | |
| 375 | ||
| 376 | * ethers/1_4_7_10_13_16-hexaoxacyclooctadecane.cml | |
| 377 | ||
| 378 | * ethers/2-2-hydroxyethoxy_ethanol.cml | |
| 379 | ||
| 380 | * haloalkanes/1-chloro-1_1_2_2_2-pentafluoroethane.cml | |
| 381 | ||
| 382 | * haloalkanes/1_1_1-trichloroethane.cml | |
| 383 | ||
| 384 | * haloalkanes/1_1_1_2_2-pentafluoroethane.cml | |
| 385 | ||
| 386 | * haloalkanes/1_1_1_2_2_2-hexafluoroethane.cml | |
| 387 | ||
| 388 | * haloalkanes/2-bromo-2-methylpropane.cml | |
| 389 | ||
| 390 | * haloalkanes/2S-2-bromobutane.cml | |
| 391 | ||
| 392 | * haloalkanes/2S-2-chlorobutane.cml | |
| 393 | ||
| 394 | * haloalkanes/difluoromethane.cml | |
| 395 | ||
| 396 | * heteroaromatics/1H-pyridine-2-thione.cml | |
| 397 | ||
| 398 | * heteroaromatics/pyridine-2-thiol.cml | |
| 399 | ||
| 400 | * ketones/1_1_1_3_3_3-hexafluoropropanone.cml | |
| 401 | ||
| 402 | * ketones/Z-4-hydroxypent-3-en-2-one.cml | |
| 403 | ||
| 404 | * ketones/but-3-en-2-one.cml | |
| 405 | ||
| 406 | * ketones/cyclohex-2-en-1-one.cml | |
| 407 | ||
| 408 | * ketones/cyclohexanone.cml | |
| 409 | ||
| 410 | * ketones/cyclopent-2-en-1-one.cml | |
| 411 | ||
| 412 | * macrocycles/molecules.xml | |
| 413 | ||
| 414 | * macrocycles/porphyrin.cml | |
| 415 | ||
| 416 | * nitriles/1_1_1-trichloroacetonitrile.cml | |
| 417 | ||
| 418 | * nitriles/2-methylpropanenitrile.cml | |
| 419 | ||
| 420 | * nitriles/butanenitrile.cml | |
| 421 | ||
| 422 | * nitriles/propanenitrile.cml | |
| 423 | ||
| 424 | * nitroalkanes/molecules.xml | |
| 425 | ||
| 426 | * nitroalkanes/nitroethane.cml | |
| 427 | ||
| 428 | * nitroalkanes/nitromethane.cml | |
| 429 | ||
| 430 | * polycyclic_alkanes/1R_4S-1_7_7-trimethylnorbornan-2-one.cml | |
| 431 | ||
| 432 | * polycyclic_alkanes/1R_4S-2_2-dimethyl-3-methylidenenorbornane.cml | |
| 433 | ||
| 434 | * polycyclic_alkanes/cubane.cml | |
| 435 | ||
| 436 | * polycyclic_aromatics/1_3_7-trimethylpurine-2_6-dione.cml | |
| 437 | ||
| 438 | * polycyclic_aromatics/2-hydroxy-3-1R-3-oxo-1-phenylbutyl_chromen-4-one.cml | |
| 439 | ||
| 440 | * polycyclic_aromatics/7_9-dihydro-3H-purine-2_6_8-trione.cml | |
| 441 | ||
| 442 | * sulfones/4-methylbenzenesulfonic_acid.cml | |
| 443 | ||
| 444 | * sulfones/benzenesulfonic_acid.cml | |
| 445 | ||
| 446 | * sulfones/methanesulfonic_acid.cml | |
| 447 | ||
| 448 | * sulfones/molecules.xml | |
| 449 | ||
| 450 | * sulfoxides/methylsulfinylmethane.cml | |
| 451 | ||
| 452 | * sulfoxides/molecules.xml | |
| 453 | ||
| 454 | * thiols/2-methylproprane-2-thiol.cml | |
| 455 | ||
| 456 | * thiols/butane-1-thiol.cml | |
| 457 | ||
| 458 | * thiols/butane-2-thiol.cml | |
| 459 | ||
| 460 | * thiols/ethane-1_2-dithiol.cml | |
| 461 | ||
| 462 | * thiols/ethanethiol.cml | |
| 463 | ||
| 464 | * thiols/heptane-1-thiol.cml | |
| 465 | ||
| 466 | * thiols/hexane-1-thiol.cml | |
| 467 | ||
| 468 | * thiols/methanethiol.cml | |
| 469 | ||
| 470 | * thiols/molecules.xml | |
| 471 | ||
| 472 | * thiols/octane-1-thiol.cml | |
| 473 | ||
| 474 | * thiols/pentane-1-thiol.cml | |
| 475 | ||
| 476 | * thiols/proprane-1-thiol.cml | |
| 477 | ||
| 478 | * thiols/proprane-2-thiol.cml | |
| 479 | ||
| 480 | 2006-11-13 14:34:03 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 481 | ||
| 482 | * Modify xml/molecule_data.xsl : using Jmol.js script | |
| 483 | ||
| 484 | * Move src/bin to src/jmol | |
| 485 | ||
| 486 | * Add complete jmol binary distribution (v10.2) to /src/jmol | |
| 487 | ||
| 488 | 2006-11-09 12:06:23 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 489 | ||
| 490 | * Add new structure directories: alkynes, drugs | |
| 491 | ||
| 492 | * Update directories.xml | |
| 493 | ||
| 494 | * Add alcohols/cyclohexanol.cml | |
| 495 | ||
| 496 | * Add alcohols/cyclopentanol.cml | |
| 497 | ||
| 498 | * Add alcohols/but-2-yne-1_4-diol.cml | |
| 499 | ||
| 500 | * Update alcohols/molecules.xml | |
| 501 | ||
| 502 | * Add alkynes/acetylene.cml | |
| 503 | ||
| 504 | * Add alkynes/but-1-yne.cml | |
| 505 | ||
| 506 | * Add alkynes/but-2-yne.cml | |
| 507 | ||
| 508 | * Add alkynes/propyne.cml | |
| 509 | ||
| 510 | * Add alkynes/molecules.xml | |
| 511 | ||
| 512 | * Add amides/acetamide.cml | |
| 513 | ||
| 514 | * Update amides/molecules.xml | |
| 515 | ||
| 516 | * Add aromatics/2-bromophenol.cml | |
| 517 | ||
| 518 | * Add aromatics/2-chlorophenol.cml | |
| 519 | ||
| 520 | * Add aromatics/2-phenylacetic_acid.cml | |
| 521 | ||
| 522 | * Add aromatics/2-pyridin-2-ylpyridine.cml | |
| 523 | ||
| 524 | * Add aromatics/3-bromophenol.cml | |
| 525 | ||
| 526 | * Add aromatics/3-chlorophenol.cml | |
| 527 | ||
| 528 | * Add aromatics/3-pyridin-3-ylpyridine.cml | |
| 529 | ||
| 530 | * Add aromatics/4-bromophenol.cml | |
| 531 | ||
| 532 | * Add aromatics/4-chlorophenol.cml | |
| 533 | ||
| 534 | * Add aromatics/4-pyridin-4-ylpyridine.cml | |
| 535 | ||
| 536 | * Add aromatics/N_N-dimethylaniline.cml | |
| 537 | ||
| 538 | * Add aromatics/anisol.cml | |
| 539 | ||
| 540 | * Add aromatics/benzoyl_chloride.cml | |
| 541 | ||
| 542 | * Add aromatis/benzamide.cml | |
| 543 | ||
| 544 | * Add aromatics/bromobenzene.cml | |
| 545 | ||
| 546 | * Add aromatics/chlorobenzene.cml | |
| 547 | ||
| 548 | * Add aromatics/pyridine-2-carboxamide.cml | |
| 549 | ||
| 550 | * Add aromatics/pyridine-2-carboxylic_acid.cml | |
| 551 | ||
| 552 | * Add aromatics/pyridine-3-carboxamide.cml | |
| 553 | ||
| 554 | * Add aromatics/pyridine-3-carboxylic_acid.cml | |
| 555 | ||
| 556 | * Add aromatics/pyridine-4-carboxamide.cml | |
| 557 | ||
| 558 | * Add aromatics/pyridine-4-carboxylic_acid.cml | |
| 559 | ||
| 560 | * Update aromatics/molecules.xml | |
| 561 | ||
| 562 | * Add drugs/4-acetamidophenyl_2-hydroxybenzoate.cml | |
| 563 | ||
| 564 | * Add drugs/N-4-hydroxyphenyl_acetamide.cml | |
| 565 | ||
| 566 | * Add drugs/acepromazine.cml | |
| 567 | ||
| 568 | * Add drugs/molecules.xml | |
| 569 | ||
| 570 | * Add ethers/R-2-ethoxybutane.cml | |
| 571 | ||
| 572 | * Update ethers/molecules.xml | |
| 573 | ||
| 574 | * Add haloalkanes/1-bromopropane.cml | |
| 575 | ||
| 576 | * Add haloalkanes/1_4-dichlorobut-2-yne.cml | |
| 577 | ||
| 578 | * Add haloalkanes/2-bromopropane.cml | |
| 579 | ||
| 580 | * Add haloalkanes/2-chloropropane.cml | |
| 581 | ||
| 582 | * Add haloalkanes/bromocyclohexane.cml | |
| 583 | ||
| 584 | * Add haloalkanes/bromoethane.cml | |
| 585 | ||
| 586 | * Add haloalkanes/bromomethane.cml | |
| 587 | ||
| 588 | * Add haloalkanes/bromotrifluoromethane.cml | |
| 589 | ||
| 590 | * Add haloalkanes/chloro-chloromethoxy_methane.cml | |
| 591 | ||
| 592 | * Add haloalkanes/chlorocyclohexane.cml | |
| 593 | ||
| 594 | * Update haloalkanes/molecules.xml | |
| 595 | ||
| 596 | * Add polycyclic_aromatics/acenaphthene-1_2-dione.cml | |
| 597 | ||
| 598 | * Add polycyclic_aromatics/acenaphthene.cml | |
| 599 | ||
| 600 | * Add polycyclic_aromatics/acenaphthylene.cml | |
| 601 | ||
| 602 | * Update polycyclic_aromatics/molecules.xml | |
| 603 | ||
| 604 | * Add polycyclic_alkanes/abietic_acid.cml | |
| 605 | ||
| 606 | * Update polycyclic_alkanes/molecules.xml | |
| 607 | ||
| 608 | 2006-10-17 10:43:45 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 609 | ||
| 610 | * Update german translations in alcohols/molecules.xml | |
| 611 | ||
| 612 | * Update german translations in aldehydes/molecules.xml | |
| 613 | ||
| 614 | * Update german translations in alkanes/molecules.xml | |
| 615 | ||
| 616 | * Update german translations in alkenes/molecules.xml | |
| 617 | ||
| 618 | * Update german translations in amides/molecules.xml | |
| 619 | ||
| 620 | * Update german translations in amines/molecules.xml | |
| 621 | ||
| 622 | * Update german translations in amino_acids/molecules.xml | |
| 623 | ||
| 624 | * Update german translations in aromatics/molecules.xml | |
| 625 | ||
| 626 | * Update german translations in carbamides/molecules.xml | |
| 627 | ||
| 628 | * Update german translations in carbohydrates/molecules.xml | |
| 629 | ||
| 630 | * Update german translations in carboxylic_acids/molecules.xml | |
| 631 | ||
| 632 | 2006-10-16 13:44:03 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 633 | ||
| 634 | * Add alkanes/1S_2S-1-ethyl-2-methylcyclopentane.cml | |
| 635 | ||
| 636 | * Update alkanes/molecules.xml | |
| 637 | ||
| 638 | * Add alkenes/3Z_3-ethylhepta-1_3-diene.cml | |
| 639 | ||
| 640 | * Update alkenes/molecules.xml | |
| 641 | ||
| 642 | * Add aromatics/tris_4-dimethylaminophenyl_methanol.cml | |
| 643 | ||
| 644 | * Add aromatics/tris_4-aminophenyl_methanol.cml | |
| 645 | ||
| 646 | * Add aromatics/triphenylmethanol.cml | |
| 647 | ||
| 648 | * Add aromatics/4_bis_4-dimethylaminophenyl_methylene-2_5-\ | |
| 649 | cyclohexadien-1-iminium.cml | |
| 650 | ||
| 651 | * Update aromatics/molecules.xml | |
| 652 | ||
| 653 | * Add polycyclic_aromatics/1_1-benzofuran-2-yl_ethanone.cml | |
| 654 | ||
| 655 | * Update polycyclic_aromatics/molecules.xml | |
| 656 | ||
| 657 | 2006-10-11 16:45:11 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 658 | ||
| 659 | * Release 1.05 | |
| 660 | ||
| 661 | * Remove 8Z_12Z_16Z_19Z-docosa-8_12_16_19-tetraenoic_acid.cml | |
| 662 | (Structure was false and non-relevant) | |
| 663 | ||
| 664 | * Update fatty_acids with MOPAC/PM3 optimized structures | |
| 665 | ||
| 666 | 2006-10-03 08:43:10 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 667 | ||
| 668 | * Update alcohols with MOPAC/PM3 optimized structures | |
| 669 | ||
| 670 | * Update aldehydes with MOPAC/PM3 optimized structures | |
| 671 | ||
| 672 | * Update alkanes with MOPAC/PM3 optimized structures | |
| 673 | ||
| 674 | * Update alkenes with MOPAC/PM3 optimized structures | |
| 675 | ||
| 676 | * Update amides with MOPAC/PM3 optimized structures | |
| 677 | ||
| 678 | * Update amines with MOPAC/PM3 optimized structures | |
| 679 | ||
| 680 | * Update amino_acids with MOPAC/PM3 optimized structures | |
| 681 | ||
| 682 | * Update aromatics with MOPAC/PM3 optimized structures | |
| 683 | ||
| 684 | * Update carbamides with MOPAC/PM3 optimized structures | |
| 685 | ||
| 686 | * Update carbohydrates with MOPAC/PM3 optimized structures | |
| 687 | ||
| 688 | * Update carboxylic_acid with MOPAC/PM3 optimized structures | |
| 689 | ||
| 690 | * Update esters with MOPAC/PM3 optimized structures | |
| 691 | ||
| 692 | * Update ethers with MOPAC/PM3 optimized structures | |
| 693 | ||
| 694 | * Update haloalkanes with MOPAC/PM3 optimized structures | |
| 695 | ||
| 696 | * Update heteroaromatics with MOPAC/PM3 optimized structures | |
| 697 | ||
| 698 | * Update ketones with MOPAC/PM3 optimized structures | |
| 699 | ||
| 700 | * Update nitriles with MOPAC/PM3 optimized structures | |
| 701 | ||
| 702 | * Update nucleobases with MOPAC/PM3 optimized structures | |
| 703 | ||
| 704 | * Update polycyclic_alkanes with MOPAC/PM3 optimized structures | |
| 705 | ||
| 706 | * Update polycyclic_aromatics with MOPAC/PM3 optimized structures | |
| 707 | ||
| 708 | * Update thioethers with MOPAC/PM3 optimized structures | |
| 709 | ||
| 710 | * Update water with MOPAC/PM3 optimized structures | |
| 711 | ||
| 712 | 2006-06-29 08:43:10 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 713 | ||
| 714 | * Add cyclohexa-2,5-diene-1,4-dione | |
| 715 | ||
| 716 | * Add cyclohexa-2,4-diene-1,6-dione | |
| 717 | ||
| 718 | * Add benzene-1,2-diol | |
| 719 | ||
| 720 | * Add benzene-1,3-diol | |
| 721 | ||
| 722 | * Add benzene-1,4-diol | |
| 723 | ||
| 724 | * Add 2,4,6-trimethylaniline | |
| 725 | ||
| 726 | * Change make.sh to Makefile | |
| 727 | ||
| 728 | * Add chemwt.xml to xml directory | |
| 729 | ||
| 730 | 2006-06-28 08:02:52 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 731 | ||
| 732 | * Update README | |
| 733 | ||
| 734 | 2006-06-27 08:51:28 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 735 | ||
| 736 | * Release 1.0 | |
| 737 | ||
| 738 | * Add (2R,3R)-2-Amino-3-hydroxy-butanoic acid (D-allo-Threonine) | |
| 739 | ||
| 740 | * Add (2S,3R)-2-Amino-3-methyl-pentanoic acid (L-allo-Leucine) | |
| 741 | ||
| 742 | * Add Linolein | |
| 743 | ||
| 744 | 2006-06-26 08:51:28 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 745 | ||
| 746 | * Add Pyrrolidine | |
| 747 | ||
| 748 | * Add missing mpt values | |
| 749 | ||
| 750 | * Add missing bpt values | |
| 751 | ||
| 752 | 2006-06-23 21:26:45 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 753 | ||
| 754 | * Add Butoxybutane | |
| 755 | ||
| 756 | * Add missing mpt values | |
| 757 | ||
| 758 | * Add missing bpt values | |
| 759 | ||
| 760 | 2006-06-22 08:34:56 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 761 | ||
| 762 | * Add formula to each cml file | |
| 763 | ||
| 764 | * Add InChI (version 1) to each cml file | |
| 765 | ||
| 766 | * Add property:molwt to each cml file | |
| 767 | ||
| 768 | * Add property:exact_molwt to each cml file | |
| 769 | ||
| 770 | * Add property:mpt tag to each cml file | |
| 771 | ||
| 772 | * Add property:bpt tag to each cml file | |
| 773 | ||
| 774 | * Add some bpt and mpt values | |
| 775 | ||
| 776 | * Update l10n.xml | |
| 777 | ||
| 778 | * Update molecule_data.xsl | |
| 779 | ||
| 780 | 2006-06-20 08:01:04 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 781 | ||
| 782 | * Release 0.9 | |
| 783 | ||
| 784 | * Fixes some issues in amino_acids directory | |
| 785 | ||
| 786 | * Remove "(),[]" from molecule filenames | |
| 787 | ||
| 788 | 2006-06-19 19:12:26 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 789 | ||
| 790 | * Add l10n.xml (Localization) | |
| 791 | ||
| 792 | * Add l10n.xsl (Internationalization) | |
| 793 | ||
| 794 | * update make.sh (add support for fr and de languages) | |
| 795 | ||
| 796 | 2006-06-16 08:47:39 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 797 | ||
| 798 | * change applet to object in molecule_data.xsl | |
| 799 | ||
| 800 | * add README | |
| 801 | ||
| 802 | 2006-06-15 08:39:11 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 803 | ||
| 804 | * release version 0.8 | |
| 805 | ||
| 806 | * add src/images/cml.png | |
| 807 | ||
| 808 | * add src/images/mol.png | |
| 809 | ||
| 810 | * add xsl style sheet for cml files | |
| 811 | ||
| 812 | * add Jmol applet | |
| 813 | ||
| 814 | * update directory_index.xsl | |
| 815 | ||
| 816 | * update molecule_index.xsl | |
| 817 | ||
| 818 | * use xsltproc by default (was sabcmd) | |
| 819 | ||
| 820 | 2006-06-14 18:12:50 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 821 | ||
| 822 | * add xsl stylesheet for directories and molecules | |
| 823 | ||
| 824 | * update make.sh | |
| 825 | ||
| 826 | * add some translation (german and french) | |
| 827 | ||
| 828 | 2006-06-13 18:48:19 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 829 | ||
| 830 | * change structure mol file to cml file type (was mol file type) | |
| 831 | ||
| 832 | * add filename tag to index.xml | |
| 833 | ||
| 834 | * change description tag to comments | |
| 835 | ||
| 836 | * update the index files | |
| 837 | ||
| 838 | * fix make.sh | |
| 839 | ||
| 840 | 2006-05-09 09:23:14 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 841 | ||
| 842 | * add new molecule types: | |
| 843 | - fatty acids | |
| 844 | - nucleobases | |
| 845 | ||
| 846 | 2006-05-08 14:12:23 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 847 | ||
| 848 | * add new molecule types: | |
| 849 | - amides | |
| 850 | - amines | |
| 851 | - amino acids | |
| 852 | - aromatics | |
| 853 | - esters | |
| 854 | - ethers | |
| 855 | - nitriles | |
| 856 | ||
| 857 | * remove molecule types: | |
| 858 | - others | |
| 859 | ||
| 860 | * create build script make.sh | |
| 861 | ||
| 862 | * add licensing informations (COPYING file) | |
| 863 | ||
| 864 | 2006-05-05 10:33:52 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 865 | ||
| 866 | * add new molecule types: | |
| 867 | - alcohols | |
| 868 | - aldehydes | |
| 869 | - alkanes | |
| 870 | - alkenes | |
| 871 | - carboxylics_acid | |
| 872 | - others | |
| 873 | - haloalkanes | |
| 874 | - ketones | |
| 875 | - other | |
| 876 | - water |
| 0 | Requirements | |
| 1 | ============ | |
| 2 | ||
| 3 | The chemical structures project depends on: | |
| 4 | - CMake >= 2.4 (see http://www.cmake.org) | |
| 5 | - Python >= 2.2 (see http://www.pymol.org) | |
| 6 | ||
| 7 | You can also access extended features by using: | |
| 8 | - OpenBabel >= 2.1.1 (see http://www.openbabel.org) | |
| 9 | ||
| 10 | Basic Installation | |
| 11 | ================== | |
| 12 | The project can be easily compiled in 4 steps: | |
| 13 | 1. 'cd' to the directory containing the project's source code | |
| 14 | 2. Create a 'build' directory and go in this directory | |
| 15 | 2. Type 'cmake ..' | |
| 16 | 4. Type 'make install' to build and install the data files | |
| 17 | ||
| 18 | Options | |
| 19 | ======= | |
| 20 | By default, 'make install' will install the project's files in a default directory. You can specify another path for the installation: | |
| 21 | 'cmake -DCMAKE_INSTALL_PREFIX=/another/path .' | |
| 22 |
| 0 | Chemical Structures 2.1 (2008-01-03) | |
| 1 | ||
| 2 | What's new from 2.0.1: | |
| 3 | - New structures (carbohydrates, i.e.) | |
| 4 | - Many french translation added | |
| 5 | - Spanish translation available | |
| 6 | - The structure file is named according the usual name | |
| 7 | - More documentation in Python modules | |
| 8 | - MicroFormat support | |
| 9 | - New style for the html pages | |
| 10 | - All html pages are xhtml1.0-strict compliant | |
| 11 | - Bug fixes | |
| 12 | ||
| 13 | Chemical Structures 2.0.1 (2007-02-28) | |
| 14 | ||
| 15 | What's new from 2.0.0: | |
| 16 | - Dutch translation has been added | |
| 17 | - Fix formula | |
| 18 | - Fix InChI code | |
| 19 | - Fix witdh | |
| 20 | ||
| 21 | Chemical Structures 2.0.0 (2007-02-27) | |
| 22 | ||
| 23 | What's new from 1.2: | |
| 24 | - Bug fixes | |
| 25 | - The build system is based on CMake | |
| 26 | - The project has 524 structures | |
| 27 | - A new stylesheet and new pictures make the presentation better | |
| 28 | - Support of OpenBabel2 has been added | |
| 29 | - InChI semantic markup have been added (many thanks to Egon Willighagen) | |
| 30 | - SMILES code have been added | |
| 31 | - Python scripts are used to generate HTML pages | |
| 32 | - Name and formula index | |
| 33 | - Boiling and melting points are also available in K units |
| 0 | # | |
| 1 | # Chemical-Structures: Presentation | |
| 2 | # | |
| 3 | The chemical-structures package aims to provide a complete set of molecular | |
| 4 | structures. The version 2.2 contains over 550 structures of organic compounds. | |
| 5 | In addition to structural data, each file contains complementary informations, | |
| 6 | like molecular weight, boiling point, melting point or InChI string. | |
| 7 | ||
| 8 | The structures are provided in CML format, but can easily be converted to other | |
| 9 | formats by using the OpenBabel software | |
| 10 | (http://openbabel.sourceforge.net/wiki/Main_Page). | |
| 11 | ||
| 12 | At this time, 6 languages are supported (dutch, english, french, german, | |
| 13 | spanish and traditional chinese). New languages are easy to add (a single file | |
| 14 | to edit: l10n.xml). | |
| 15 | Structures are visualized with the Jmol applet (http://jmol.sourceforge.net/) | |
| 16 | ||
| 17 | # | |
| 18 | # Chemical-Structures: Data Generation | |
| 19 | # | |
| 20 | Each structure is generated with the ghemical software, and the best | |
| 21 | conformation is chosen by using a Monte Carlo modellisation and optimized | |
| 22 | with MOPAC/PM3 method. Additional data, like molecular weight, exact molecular | |
| 23 | weight and molecular formula are calculated with Open Babel. InChI code are | |
| 24 | generated by the official InChI CLI tool. At least, boiling point and melting | |
| 25 | point are the mean-values of data found in scientific literature. | |
| 26 | ||
| 27 | # | |
| 28 | # Chemical-Structures: License | |
| 29 | # | |
| 30 | All the files are released under the BSD license (see COPYING), except: | |
| 31 | src/jmol/* (LGPL license) - http://jmol.sourceforge.net | |
| 32 | ||
| 33 | # | |
| 34 | # Chemical-Structures: Contact | |
| 35 | # | |
| 36 | If you want so add some molecules to the archive, send a mail with the list of | |
| 37 | molecule to Jerome Pansanel <j.pansanel@pansanel.net>. | |
| 38 | ||
| 39 | # | |
| 40 | # Icon | |
| 41 | # | |
| 42 | The "Download" icon is issued from the Crystal icon set for KDE. This set is | |
| 43 | released under the GPL license. For further informations, look on this | |
| 44 | website: | |
| 45 | http://www.everaldo.com/crystal.html | |
| 46 |
| 0 | ################################################################# | |
| 1 | # New molecule requests # | |
| 2 | ################################################################# | |
| 3 | Apiol | |
| 4 | Statine | |
| 5 | Serotonin | |
| 6 | AMP, ADP, ATP | |
| 7 | GMP, GDP, GTP | |
| 8 | Aminochlorothenoxazin | |
| 9 | dipanone | |
| 10 | prolidine | |
| 11 | hexalgon | |
| 12 | cyclic carbohydrates | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Optimization # | |
| 16 | ################################################################# | |
| 17 | Get a better minimization of linolein | |
| 18 | ||
| 19 | ################################################################# | |
| 20 | # Misc # | |
| 21 | ################################################################# | |
| 22 | Add a custom clean target to the build system | |
| 23 | ||
| 24 | Add javascript that display a small help | |
| 25 | Melting point: The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid | |
| 26 | (?) | |
| 27 | ||
| 28 | write a cml parser to verify the integrity of each file: | |
| 29 | 1. parse against cml dtd | |
| 30 | 1. check the content of each field and value | |
| 31 | ||
| 32 | Add the version on the html pages |
| 0 | # - Find OpenBabel2 executable | |
| 1 | # This module find if OpenBabel2 executable is installed and determines where | |
| 2 | # the executable is. It sets the following variables: | |
| 3 | # | |
| 4 | # OPENBABEL2_EXECUTABLE_FOUND - set to true if the OpenBabel2 executable is | |
| 5 | # found | |
| 6 | # OPENBABEL2_EXECUTABLE - path to OpenBabel2 executable | |
| 7 | ||
| 8 | # Copyright (c) 2007 Jerome Pansanel <j.pansanel@pansanel.net> | |
| 9 | # | |
| 10 | # Redistribution and use is allowed according to the terms of the BSD license. | |
| 11 | # For details see the accompanying COPYING file. | |
| 12 | ||
| 13 | IF( OPENBABEL2_EXECUTABLE ) | |
| 14 | # in cache already | |
| 15 | SET( OPENBABEL2_EXECUTABLE_FOUND TRUE ) | |
| 16 | ||
| 17 | ELSE( OPENBABEL2_EXECUTABLE ) | |
| 18 | FIND_PROGRAM(OPENBABEL2_EXECUTABLE | |
| 19 | NAMES babel | |
| 20 | PATHS | |
| 21 | [HKEY_LOCAL_MACHINE\\SOFTWARE\\OpenBabel\\Current;BinPath] | |
| 22 | ) | |
| 23 | ||
| 24 | SET(OPENBABEL2_EXECUTABLE_FOUND) | |
| 25 | IF(OPENBABEL2_EXECUTABLE) | |
| 26 | SET(OPENBABEL2_EXECUTABLE_FOUND ON) | |
| 27 | ENDIF(OPENBABEL2_EXECUTABLE) | |
| 28 | ||
| 29 | ENDIF( OPENBABEL2_EXECUTABLE ) | |
| 30 | ||
| 31 | IF( NOT ${OPENBABEL2_EXECUTABLE_FOUND} ) | |
| 32 | IF( ${OPENBABEL2EXE_FIND_REQUIRED} ) | |
| 33 | MESSAGE( FATAL_ERROR "OpenBabel2 executable was not found on the system." ) | |
| 34 | ENDIF( ${OPENBABEL2EXE_FIND_REQUIRED} ) | |
| 35 | ENDIF( NOT ${OPENBABEL2_EXECUTABLE_FOUND} ) | |
| 36 | ||
| 37 |
| 0 | message(STATUS "Generating src Makefile") | |
| 1 | ||
| 2 | set(level "0") | |
| 3 | add_custom_target(index ALL) | |
| 4 | set(index_files "") | |
| 5 | set(main_index_files "") | |
| 6 | ||
| 7 | ################################################################# | |
| 8 | # Index file handle # | |
| 9 | ################################################################# | |
| 10 | foreach(lang ${AVAILABLE_LANG}) | |
| 11 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 12 | endforeach(lang) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Main index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(main_index_files ${main_index_files} "${CMAKE_CURRENT_BINARY_DIR}/name_index_${lang}.html") | |
| 19 | set(main_index_files ${main_index_files} "${CMAKE_CURRENT_BINARY_DIR}/formula_index_${lang}.html") | |
| 20 | endforeach(lang) | |
| 21 | ||
| 22 | ################################################################# | |
| 23 | # Build XHTML files # | |
| 24 | ################################################################# | |
| 25 | add_custom_command(TARGET index | |
| 26 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEINDEXFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 27 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 28 | ) | |
| 29 | ||
| 30 | add_custom_command(TARGET clean_xhtml | |
| 31 | COMMAND rm *.html | |
| 32 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 33 | ) | |
| 34 | ################################################################# | |
| 35 | # Install files # | |
| 36 | ################################################################# | |
| 37 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}) | |
| 38 | install(FILES ${main_index_files} DESTINATION ${SHARE_HOME}) | |
| 39 | ||
| 40 | ################################################################# | |
| 41 | # Add subdirectories # | |
| 42 | ################################################################# | |
| 43 | add_subdirectory(acid_anhydrides) | |
| 44 | add_subdirectory(alcohols) | |
| 45 | add_subdirectory(aldehydes) | |
| 46 | add_subdirectory(alkanes) | |
| 47 | add_subdirectory(alkenes) | |
| 48 | add_subdirectory(alkynes) | |
| 49 | add_subdirectory(amides) | |
| 50 | add_subdirectory(amines) | |
| 51 | add_subdirectory(amino_acids) | |
| 52 | add_subdirectory(aromatics) | |
| 53 | add_subdirectory(carbamides) | |
| 54 | add_subdirectory(carbohydrates) | |
| 55 | add_subdirectory(carboxylic_acids) | |
| 56 | add_subdirectory(drugs) | |
| 57 | add_subdirectory(esters) | |
| 58 | add_subdirectory(ethers) | |
| 59 | add_subdirectory(fatty_acids) | |
| 60 | add_subdirectory(haloalkanes) | |
| 61 | add_subdirectory(heteroaromatics) | |
| 62 | add_subdirectory(htdocs) | |
| 63 | add_subdirectory(images) | |
| 64 | add_subdirectory(jmol) | |
| 65 | add_subdirectory(ketones) | |
| 66 | add_subdirectory(macrocycles) | |
| 67 | add_subdirectory(natural_products) | |
| 68 | add_subdirectory(nitriles) | |
| 69 | add_subdirectory(nitroalkanes) | |
| 70 | add_subdirectory(nucleobases) | |
| 71 | add_subdirectory(peptides) | |
| 72 | add_subdirectory(polycyclic_alkanes) | |
| 73 | add_subdirectory(polycyclic_aromatics) | |
| 74 | add_subdirectory(styles) | |
| 75 | add_subdirectory(sulfones) | |
| 76 | add_subdirectory(sulfoxides) | |
| 77 | add_subdirectory(thioethers) | |
| 78 | add_subdirectory(thiols) | |
| 79 | add_subdirectory(water) |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3-methylfuran-2_5-dione"> | |
| 7 | <formula concise=" C 5 H 4 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H4O3/c1-3-2-4(6)8-5(3)7/h2H,1H3"/> | |
| 9 | <name convention="IUPAC">3-Methylfuran-2,5-dione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.289231" y3="-0.070597" z3="-0.050056"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.824954" y3="-0.702208" z3="-0.467462"/> | |
| 13 | <atom id="a3" elementType="C" x3="-2.003657" y3="0.059887" z3="0.056912"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.695437" y3="-0.411881" z3="-0.292143"/> | |
| 15 | <atom id="a5" elementType="O" x3="-1.545583" y3="1.159671" z3="0.796021"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.148403" y3="1.124688" z3="0.760958"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.915287" y3="-1.602377" z3="-1.074420"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.795050" y3="-1.322201" z3="-0.896951"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.223902" y3="-0.573852" z3="0.657684"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.206864" y3="0.405462" z3="-0.819534"/> | |
| 21 | <atom id="a11" elementType="O" x3="0.422229" y3="2.002024" z3="1.349186"/> | |
| 22 | <atom id="a12" elementType="O" x3="-3.194830" y3="-0.068617" z3="-0.020195"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="2"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a1 a4" order="1"/> | |
| 28 | <bond atomRefs2="a3 a5" order="1"/> | |
| 29 | <bond atomRefs2="a1 a6" order="1"/> | |
| 30 | <bond atomRefs2="a2 a7" order="1"/> | |
| 31 | <bond atomRefs2="a4 a8" order="1"/> | |
| 32 | <bond atomRefs2="a4 a9" order="1"/> | |
| 33 | <bond atomRefs2="a4 a10" order="1"/> | |
| 34 | <bond atomRefs2="a6 a5" order="1"/> | |
| 35 | <bond atomRefs2="a6 a11" order="2"/> | |
| 36 | <bond atomRefs2="a3 a12" order="2"/> | |
| 37 | </bondArray> | |
| 38 | <propertyList> | |
| 39 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.0835</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.0160440</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:mp" title="Melting point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">7</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:bp" title="Boiling point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">213</scalar> | |
| 50 | </property> | |
| 51 | </propertyList> | |
| 52 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "acid_anhydrides") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_furan-2_5-dione"> | |
| 7 | <formula concise=" C 4 H 2 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H"/> | |
| 9 | <name convention="IUPAC">Furan-2,5-dione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.017046" y3="-0.248048" z3="-0.176007"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.093885" y3="-0.876608" z3="-0.591382"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.274073" y3="-0.109316" z3="-0.063463"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.810677" y3="0.987646" z3="0.673790"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.588544" y3="0.944426" z3="0.633131"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.192652" y3="-1.776046" z3="-1.197900"/> | |
| 17 | <atom id="a7" elementType="O" x3="1.169088" y3="1.817072" z3="1.218119"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.464824" y3="-0.238503" z3="-0.141066"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.061432" y3="-0.500623" z3="-0.355221"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="2"/> | |
| 23 | <bond atomRefs2="a2 a3" order="1"/> | |
| 24 | <bond atomRefs2="a3 a4" order="1"/> | |
| 25 | <bond atomRefs2="a1 a5" order="1"/> | |
| 26 | <bond atomRefs2="a2 a6" order="1"/> | |
| 27 | <bond atomRefs2="a5 a4" order="1"/> | |
| 28 | <bond atomRefs2="a5 a7" order="2"/> | |
| 29 | <bond atomRefs2="a3 a8" order="2"/> | |
| 30 | <bond atomRefs2="a1 a9" order="1"/> | |
| 31 | </bondArray> | |
| 32 | <propertyList> | |
| 33 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">98.0569</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">98.0003939</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:mp" title="Melting point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">54</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:bp" title="Boiling point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">200</scalar> | |
| 44 | </property> | |
| 45 | </propertyList> | |
| 46 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Acid anhydrides</title> | |
| 4 | <title xml:lang="de">Säureanhydride</title> | |
| 5 | <title xml:lang="es">Anhídridos de ácido</title> | |
| 6 | <title xml:lang="fr">Anhydrides d'acide</title> | |
| 7 | <title xml:lang="nl">Carbonzuuranhydride</title> | |
| 8 | <title xml:lang="tw">Acid anhydrides 酸酐</title> | |
| 9 | <entry id="CS_3-methylfuran-2_5-dione"> | |
| 10 | <name xml:lang="en">3-Methylfuran-2,5-dione</name> | |
| 11 | <name xml:lang="fr">3-Méthylfuran-2,5-dione</name> | |
| 12 | <name xml:lang="tw">3-Methylfuran-2,5-dione 3-甲基夫喃-2,5-二酮</name> | |
| 13 | <filename>3-methylfuran-2_5-dione</filename> | |
| 14 | <synonym xml:lang="en">Citraconic anhydride</synonym> | |
| 15 | <synonym xml:lang="en">2-Methylmaleic anhydride</synonym> | |
| 16 | <synonym xml:lang="fr">Anhydride citraconique</synonym> | |
| 17 | <synonym xml:lang="fr">Anhydride 2-méthylmaléique</synonym> | |
| 18 | <synonym xml:lang="tw">Citraconic anhydride 檸康酐</synonym> | |
| 19 | <authors>Jerome Pansanel</authors> | |
| 20 | <date>2007-09-17</date> | |
| 21 | </entry> | |
| 22 | <entry id="CS_furan-2_5-dione"> | |
| 23 | <name xml:lang="en">Furan-2,5-dione</name> | |
| 24 | <name xml:lang="fr">Furan-2,5-dione</name> | |
| 25 | <name xml:lang="tw">Furan-2,5-dione 呋喃-2,5-二酮</name> | |
| 26 | <filename>furan-2_5-dione</filename> | |
| 27 | <synonym xml:lang="en">Maleic anhydride</synonym> | |
| 28 | <synonym xml:lang="fr">Anhydride maléique</synonym> | |
| 29 | <synonym xml:lang="tw">Maleic anhydride 順丁烯二酸酐</synonym> | |
| 30 | <authors>Jerome Pansanel</authors> | |
| 31 | <date>2007-09-17</date> | |
| 32 | </entry> | |
| 33 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_1_1_3_3_3-hexafluoropropan-2-ol"> | |
| 7 | <formula concise=" C 3 H 2 O 1 F 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H"/> | |
| 9 | <name convention="IUPAC">1,1,1,3,3,3-Hexafluoropropan-2-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.280455" y3="-0.201864" z3="-0.089684"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.123628" y3="0.535503" z3="-0.090701"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.249430" y3="-0.572920" z3="-0.154815"/> | |
| 14 | <atom id="a4" elementType="F" x3="1.650423" y3="-0.620767" z3="-1.316893"/> | |
| 15 | <atom id="a5" elementType="F" x3="1.302447" y3="-1.302055" z3="0.685754"/> | |
| 16 | <atom id="a6" elementType="F" x3="2.287726" y3="0.581601" z3="0.345457"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.328732" y3="1.232211" z3="1.098812"/> | |
| 18 | <atom id="a8" elementType="F" x3="-2.458390" y3="-0.082844" z3="-0.489069"/> | |
| 19 | <atom id="a9" elementType="F" x3="-1.430305" y3="-1.245650" z3="0.996853"/> | |
| 20 | <atom id="a10" elementType="F" x3="-0.965010" y3="-1.517442" z3="-1.076681"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.193365" y3="1.193945" z3="-0.988775"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.227810" y3="2.000282" z3="1.079743"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a1 a4" order="1"/> | |
| 28 | <bond atomRefs2="a1 a5" order="1"/> | |
| 29 | <bond atomRefs2="a1 a6" order="1"/> | |
| 30 | <bond atomRefs2="a2 a7" order="1"/> | |
| 31 | <bond atomRefs2="a3 a8" order="1"/> | |
| 32 | <bond atomRefs2="a3 a9" order="1"/> | |
| 33 | <bond atomRefs2="a3 a10" order="1"/> | |
| 34 | <bond atomRefs2="a2 a11" order="1"/> | |
| 35 | <bond atomRefs2="a7 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">168.0378</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">168.0009840</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-4</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">59</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-aminoethanol"> | |
| 7 | <formula concise=" C 2 H 7 N 1 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H7NO/c3-1-2-4/h4H,1-3H2"/> | |
| 9 | <name convention="IUPAC">2-Aminoethanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="1.755238" y3="-0.030552" z3="-0.153047"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.461282" y3="0.622572" z3="0.105890"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.744915" y3="-0.320278" z3="-0.012069"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.896750" y3="0.440719" z3="0.260708"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.767839" y3="-0.406472" z3="-1.078473"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.898014" y3="-0.774237" z3="0.498474"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.362383" y3="1.469945" z3="-0.601842"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.505654" y3="1.071838" z3="1.118284"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.664866" y3="-1.163290" z3="0.703828"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.809446" y3="-0.761388" z3="-1.027347"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.634433" y3="-0.148857" z3="0.185595"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="1"/> | |
| 25 | <bond atomRefs2="a2 a3" order="1"/> | |
| 26 | <bond atomRefs2="a3 a4" order="1"/> | |
| 27 | <bond atomRefs2="a1 a5" order="1"/> | |
| 28 | <bond atomRefs2="a1 a6" order="1"/> | |
| 29 | <bond atomRefs2="a2 a7" order="1"/> | |
| 30 | <bond atomRefs2="a2 a8" order="1"/> | |
| 31 | <bond atomRefs2="a3 a9" order="1"/> | |
| 32 | <bond atomRefs2="a3 a10" order="1"/> | |
| 33 | <bond atomRefs2="a4 a11" order="1"/> | |
| 34 | </bondArray> | |
| 35 | <propertyList> | |
| 36 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">61.0831</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">61.0527638</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:mp" title="Melting point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">10</scalar> | |
| 44 | </property> | |
| 45 | </propertyList> | |
| 46 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylbutan-2-ol"> | |
| 7 | <formula concise=" C 5 H 12 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3"/> | |
| 9 | <name convention="IUPAC">2-Methylbutan-2-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.648132" y3="-0.705873" z3="0.781663"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.425044" y3="0.114247" z3="0.355464"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.673518" y3="-0.841912" z3="-0.167778"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.972858" y3="-0.141296" z3="-0.499178"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.834755" y3="1.118306" z3="-0.730454"/> | |
| 16 | <atom id="a6" elementType="O" x3="-0.004193" y3="0.808217" z3="1.521899"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.449039" y3="-0.061020" z3="1.166922"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.052850" y3="-1.268503" z3="-0.069289"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.398594" y3="-1.426332" z3="1.571739"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.859258" y3="-1.626145" z3="0.593677"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.290289" y3="-1.373778" z3="-1.060272"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.284455" y3="0.531327" z3="0.317002"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.783877" y3="-0.861995" z3="-0.660538"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.892278" y3="0.469196" z3="-1.408750"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.639866" y3="1.777297" z3="-0.379771"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.004550" y3="1.759104" z3="-1.032813"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.195724" y3="0.598905" z3="-1.627102"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.878730" y3="1.130255" z3="1.327579"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a2 a5" order="1"/> | |
| 35 | <bond atomRefs2="a2 a6" order="1"/> | |
| 36 | <bond atomRefs2="a1 a7" order="1"/> | |
| 37 | <bond atomRefs2="a1 a8" order="1"/> | |
| 38 | <bond atomRefs2="a1 a9" order="1"/> | |
| 39 | <bond atomRefs2="a3 a10" order="1"/> | |
| 40 | <bond atomRefs2="a3 a11" order="1"/> | |
| 41 | <bond atomRefs2="a4 a12" order="1"/> | |
| 42 | <bond atomRefs2="a4 a13" order="1"/> | |
| 43 | <bond atomRefs2="a4 a14" order="1"/> | |
| 44 | <bond atomRefs2="a5 a15" order="1"/> | |
| 45 | <bond atomRefs2="a5 a16" order="1"/> | |
| 46 | <bond atomRefs2="a5 a17" order="1"/> | |
| 47 | <bond atomRefs2="a6 a18" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">88.1482</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">88.0888150</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:mp" title="Melting point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">-10</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:bp" title="Boiling point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">102</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylpropan-1-ol"> | |
| 7 | <formula concise=" C 4 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">2-Methylpropan-1-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.251628" y3="-1.615922" z3="0.279164"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.514708" y3="-0.551045" z3="0.217565"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.057500" y3="-0.293258" z3="1.136159"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.210232" y3="-0.431843" z3="-0.623413"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.285311" y3="0.320817" z3="0.045145"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.609855" y3="1.387604" z3="-0.030792"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.647488" y3="0.182973" z3="1.237093"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.894368" y3="-0.867451" z3="1.441923"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.595851" y3="0.713646" z3="1.052310"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.202018" y3="0.601233" z3="2.147993"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.448955" y3="-0.060771" z3="-1.252241"/> | |
| 22 | <atom id="a12" elementType="O" x3="-1.515783" y3="0.796895" z3="-1.558443"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.811916" y3="-1.106621" z3="-1.202635"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.210796" y3="0.026992" z3="-2.132674"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.023651" y3="0.896752" z3="-0.757156"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a4" order="1"/> | |
| 31 | <bond atomRefs2="a2 a5" order="1"/> | |
| 32 | <bond atomRefs2="a5 a6" order="1"/> | |
| 33 | <bond atomRefs2="a5 a7" order="1"/> | |
| 34 | <bond atomRefs2="a5 a11" order="1"/> | |
| 35 | <bond atomRefs2="a7 a8" order="1"/> | |
| 36 | <bond atomRefs2="a7 a9" order="1"/> | |
| 37 | <bond atomRefs2="a7 a10" order="1"/> | |
| 38 | <bond atomRefs2="a11 a12" order="1"/> | |
| 39 | <bond atomRefs2="a11 a13" order="1"/> | |
| 40 | <bond atomRefs2="a11 a14" order="1"/> | |
| 41 | <bond atomRefs2="a12 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">74.1216</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">74.0731649</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-108</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">108</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylpropan-2-ol"> | |
| 7 | <formula concise=" C 4 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10O/c1-4(2,3)5/h5H,1-3H3"/> | |
| 9 | <name convention="IUPAC">2-Methylpropan-2-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.899766" y3="-0.749823" z3="-0.770910"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.386258" y3="-0.384158" z3="0.127869"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.590536" y3="-1.096472" z3="0.938579"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.845390" y3="0.572835" z3="0.406440"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.119402" y3="-0.216411" z3="-0.115626"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.801739" y3="0.263901" z3="1.172085"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.639400" y3="-0.435116" z3="2.003571"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.885885" y3="0.370137" z3="1.036013"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.408417" y3="1.240692" z3="1.480959"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.360059" y3="0.789670" z3="-1.244377"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.058159" y3="1.770416" z3="-0.984132"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.431572" y3="0.924545" z3="-1.441838"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.109678" y3="0.463611" z3="-2.181585"/> | |
| 24 | <atom id="a14" elementType="O" x3="-0.694268" y3="-1.441331" z3="-0.559506"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.549053" y3="-2.072495" z3="0.132460"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a4" order="1"/> | |
| 31 | <bond atomRefs2="a2 a5" order="1"/> | |
| 32 | <bond atomRefs2="a5 a6" order="1"/> | |
| 33 | <bond atomRefs2="a5 a10" order="1"/> | |
| 34 | <bond atomRefs2="a5 a14" order="1"/> | |
| 35 | <bond atomRefs2="a6 a7" order="1"/> | |
| 36 | <bond atomRefs2="a6 a8" order="1"/> | |
| 37 | <bond atomRefs2="a6 a9" order="1"/> | |
| 38 | <bond atomRefs2="a10 a11" order="1"/> | |
| 39 | <bond atomRefs2="a10 a12" order="1"/> | |
| 40 | <bond atomRefs2="a10 a13" order="1"/> | |
| 41 | <bond atomRefs2="a14 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">74.1216</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">74.0731649</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">24</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">82</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-thioethanol"> | |
| 7 | <formula concise=" C 2 H 6 O 1 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H6OS/c3-1-2-4/h3-4H,1-2H2"/> | |
| 9 | <name convention="IUPAC">2-Thioethanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.656668" y3="0.158801" z3="-0.324858"/> | |
| 12 | <atom id="a2" elementType="S" x3="1.873043" y3="-1.084715" z3="0.186802"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.751983" y3="-0.095941" z3="0.212887"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.661088" y3="0.894902" z3="-0.180262"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.661262" y3="0.127753" z3="-1.432358"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.990148" y3="1.176967" z3="-0.051525"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.868390" y3="-0.891572" z3="1.480195"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.783054" y3="-0.034281" z3="1.315399"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.110864" y3="-1.101812" z3="-0.081465"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.742522" y3="0.849898" z3="-1.124814"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a1 a3" order="1"/> | |
| 25 | <bond atomRefs2="a3 a4" order="1"/> | |
| 26 | <bond atomRefs2="a1 a5" order="1"/> | |
| 27 | <bond atomRefs2="a1 a6" order="1"/> | |
| 28 | <bond atomRefs2="a2 a7" order="1"/> | |
| 29 | <bond atomRefs2="a3 a8" order="1"/> | |
| 30 | <bond atomRefs2="a3 a9" order="1"/> | |
| 31 | <bond atomRefs2="a4 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">78.1334</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">78.0139358</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-100</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:bp" title="Boiling point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">157</scalar> | |
| 45 | </property> | |
| 46 | </propertyList> | |
| 47 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-butan-2-ol"> | |
| 7 | <formula concise=" C 4 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-Butan-2-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.002012" y3="0.084773" z3="0.174115"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.613413" y3="0.661113" z3="0.014823"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.469392" y3="-0.426988" z3="-0.011909"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.853678" y3="0.184745" z3="0.204858"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.757872" y3="0.879965" z3="0.206934"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.262889" y3="-0.581846" z3="-0.658151"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.097415" y3="-0.496955" z3="1.100866"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.559474" y3="1.273598" z3="-0.907390"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.398294" y3="1.356478" z3="0.850555"/> | |
| 20 | <atom id="a10" elementType="O" x3="-0.380137" y3="-1.073418" z3="-1.270067"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.092455" y3="0.932839" z3="-0.562553"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.913783" y3="0.682057" z3="1.181254"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.643864" y3="-0.577535" z3="0.177135"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.264889" y3="-1.179383" z3="0.790390"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.073170" y3="-1.719445" z3="-1.290860"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a1 a5" order="1"/> | |
| 30 | <bond atomRefs2="a1 a6" order="1"/> | |
| 31 | <bond atomRefs2="a1 a7" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a2 a8" order="1"/> | |
| 34 | <bond atomRefs2="a2 a9" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a3 a10" order="1"/> | |
| 37 | <bond atomRefs2="a3 a14" order="1"/> | |
| 38 | <bond atomRefs2="a4 a11" order="1"/> | |
| 39 | <bond atomRefs2="a4 a12" order="1"/> | |
| 40 | <bond atomRefs2="a4 a13" order="1"/> | |
| 41 | <bond atomRefs2="a10 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">74.1216</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">74.0731649</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">99</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R_3R_4R_5S-hexane-1_2_3_4_5_6-hexol"> | |
| 7 | <formula concise=" C 6 H 14 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.168095" y3="-0.303131" z3="-0.298122"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.937187" y3="0.637266" z3="-0.241477"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.667694" y3="-0.142969" z3="0.197323"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.653155" y3="0.580585" z3="-0.209858"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.857821" y3="-0.371688" z3="0.086280"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.214296" y3="0.325302" z3="-0.161189"/> | |
| 17 | <atom id="a7" elementType="O" x3="3.008896" y3="-1.142081" z3="-1.418473"/> | |
| 18 | <atom id="a8" elementType="O" x3="0.748169" y3="-0.365428" z3="1.592601"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.838269" y3="-1.508002" z3="-0.756846"/> | |
| 20 | <atom id="a10" elementType="O" x3="-4.288658" y3="-0.393106" z3="0.377207"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.251790" y3="-0.909803" z3="0.625230"/> | |
| 22 | <atom id="a12" elementType="H" x3="4.098542" y3="0.291278" z3="-0.390376"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.673664" y3="-1.140916" z3="-0.320134"/> | |
| 24 | <atom id="a14" elementType="O" x3="-0.824180" y3="1.835444" z3="0.389081"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.793180" y3="-0.723448" z3="1.152129"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.365769" y3="0.520726" z3="-1.240846"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.267811" y3="1.289951" z3="0.373648"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.813154" y3="-1.635782" z3="-1.500380"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.093161" y3="-0.730738" z3="1.851300"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.937919" y3="-1.817168" z3="-0.783089"/> | |
| 31 | <atom id="a21" elementType="H" x3="-4.345111" y3="-1.216937" z3="-0.090771"/> | |
| 32 | <atom id="a22" elementType="O" x3="2.214091" y3="1.761606" z3="0.553081"/> | |
| 33 | <atom id="a23" elementType="H" x3="1.754259" y3="1.099544" z3="-1.240127"/> | |
| 34 | <atom id="a24" elementType="H" x3="-0.627353" y3="0.837904" z3="-1.294294"/> | |
| 35 | <atom id="a25" elementType="H" x3="-0.591241" y3="1.760023" z3="1.306416"/> | |
| 36 | <atom id="a26" elementType="H" x3="2.362384" y3="1.461567" z3="1.441685"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a1 a7" order="1"/> | |
| 41 | <bond atomRefs2="a1 a11" order="1"/> | |
| 42 | <bond atomRefs2="a1 a12" order="1"/> | |
| 43 | <bond atomRefs2="a2 a3" order="1"/> | |
| 44 | <bond atomRefs2="a2 a22" order="1"/> | |
| 45 | <bond atomRefs2="a2 a23" order="1"/> | |
| 46 | <bond atomRefs2="a3 a4" order="1"/> | |
| 47 | <bond atomRefs2="a3 a8" order="1"/> | |
| 48 | <bond atomRefs2="a3 a13" order="1"/> | |
| 49 | <bond atomRefs2="a4 a5" order="1"/> | |
| 50 | <bond atomRefs2="a4 a14" order="1"/> | |
| 51 | <bond atomRefs2="a4 a24" order="1"/> | |
| 52 | <bond atomRefs2="a5 a6" order="1"/> | |
| 53 | <bond atomRefs2="a5 a9" order="1"/> | |
| 54 | <bond atomRefs2="a5 a15" order="1"/> | |
| 55 | <bond atomRefs2="a6 a10" order="1"/> | |
| 56 | <bond atomRefs2="a6 a16" order="1"/> | |
| 57 | <bond atomRefs2="a6 a17" order="1"/> | |
| 58 | <bond atomRefs2="a7 a18" order="1"/> | |
| 59 | <bond atomRefs2="a8 a19" order="1"/> | |
| 60 | <bond atomRefs2="a9 a20" order="1"/> | |
| 61 | <bond atomRefs2="a10 a21" order="1"/> | |
| 62 | <bond atomRefs2="a14 a25" order="1"/> | |
| 63 | <bond atomRefs2="a22 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">182.1718</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">182.0790382</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:mp" title="Melting point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">99</scalar> | |
| 74 | </property> | |
| 75 | </propertyList> | |
| 76 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-butan-2-ol"> | |
| 7 | <formula concise=" C 4 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-Butan-2-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.906234" y3="0.066110" z3="-0.109384"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.518524" y3="0.657214" z3="0.000484"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.567649" y3="-0.423191" z3="-0.139928"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.957728" y3="0.201267" z3="-0.096561"/> | |
| 15 | <atom id="a5" elementType="O" x3="-0.510125" y3="-1.382674" z3="0.901610"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.679978" y3="0.806659" z3="0.126335"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.108977" y3="-0.314077" z3="-1.119208"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.030222" y3="-0.778936" z3="0.588168"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.366762" y3="1.426917" z3="-0.780432"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.403197" y3="1.184119" z3="0.968780"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.427529" y3="-0.966029" z3="-1.107639"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.094018" y3="0.898814" z3="-0.932678"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.126715" y3="0.758742" z3="0.834341"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.743737" y3="-0.561658" z3="-0.167668"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.413606" y3="-1.573278" z3="1.033779"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a1 a6" order="1"/> | |
| 30 | <bond atomRefs2="a1 a7" order="1"/> | |
| 31 | <bond atomRefs2="a1 a8" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a2 a9" order="1"/> | |
| 34 | <bond atomRefs2="a2 a10" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a3 a5" order="1"/> | |
| 37 | <bond atomRefs2="a3 a11" order="1"/> | |
| 38 | <bond atomRefs2="a4 a12" order="1"/> | |
| 39 | <bond atomRefs2="a4 a13" order="1"/> | |
| 40 | <bond atomRefs2="a4 a14" order="1"/> | |
| 41 | <bond atomRefs2="a5 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">74.1216</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">74.0731649</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">99</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-heptan-2-ol"> | |
| 7 | <formula concise=" C 7 H 16 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-Heptan-2-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.214377" y3="-0.104950" z3="2.327871"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.676582" y3="-0.082353" z3="1.371571"/> | |
| 13 | <atom id="a3" elementType="H" x3="4.021657" y3="0.803420" z3="0.821746"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.990700" y3="-0.964242" z3="0.797488"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.179717" y3="-0.059054" z3="1.583649"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.866767" y3="-0.946480" z3="2.169141"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.898146" y3="0.817577" z3="2.200515"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.430286" y3="-0.021794" z3="0.261412"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.740531" y3="0.867888" z3="-0.322922"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.714240" y3="-0.896727" z3="-0.357673"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.074448" y3="-0.002422" z3="0.478096"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.383405" y3="-0.895194" z3="1.058845"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.356230" y3="0.870330" z3="1.100438"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.818433" y3="0.041537" z3="-0.846695"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.513545" y3="0.937646" z3="-1.424288"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.528383" y3="-0.829663" z3="-1.468213"/> | |
| 27 | <atom id="a17" elementType="C" x3="-2.341458" y3="0.028290" z3="-0.656419"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.618952" y3="-0.739887" z3="0.108152"/> | |
| 29 | <atom id="a19" elementType="O" x3="-2.713239" y3="1.305721" z3="-0.167774"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.657839" y3="1.300614" z3="-0.091356"/> | |
| 31 | <atom id="a21" elementType="C" x3="-3.043974" y3="-0.291829" z3="-1.976117"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.790416" y3="0.435229" z3="-2.758935"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.755844" y3="-1.285456" z3="-2.342177"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.136834" y3="-0.288201" z3="-1.866352"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a2 a4" order="1"/> | |
| 40 | <bond atomRefs2="a2 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a5 a7" order="1"/> | |
| 43 | <bond atomRefs2="a5 a8" order="1"/> | |
| 44 | <bond atomRefs2="a8 a9" order="1"/> | |
| 45 | <bond atomRefs2="a8 a10" order="1"/> | |
| 46 | <bond atomRefs2="a8 a11" order="1"/> | |
| 47 | <bond atomRefs2="a11 a12" order="1"/> | |
| 48 | <bond atomRefs2="a11 a13" order="1"/> | |
| 49 | <bond atomRefs2="a11 a14" order="1"/> | |
| 50 | <bond atomRefs2="a14 a15" order="1"/> | |
| 51 | <bond atomRefs2="a14 a16" order="1"/> | |
| 52 | <bond atomRefs2="a14 a17" order="1"/> | |
| 53 | <bond atomRefs2="a17 a18" order="1"/> | |
| 54 | <bond atomRefs2="a17 a19" order="1"/> | |
| 55 | <bond atomRefs2="a17 a21" order="1"/> | |
| 56 | <bond atomRefs2="a19 a20" order="1"/> | |
| 57 | <bond atomRefs2="a21 a22" order="1"/> | |
| 58 | <bond atomRefs2="a21 a23" order="1"/> | |
| 59 | <bond atomRefs2="a21 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.2013</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.1201151</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:bp" title="Boiling point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">161</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-hexan-2-ol"> | |
| 7 | <formula concise=" C 6 H 14 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-Hexan-2-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.509981" y3="0.196077" z3="2.264113"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.023092" y3="0.175281" z3="1.280881"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.321881" y3="1.087341" z3="0.747156"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.438665" y3="-0.676780" z3="0.726582"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.520432" y3="0.073603" z3="1.414058"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.252340" y3="-0.837057" z3="1.985911"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.135172" y3="0.923607" z3="2.011961"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.842125" y3="0.047032" z3="0.053338"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.110003" y3="0.958607" z3="-0.518470"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.227847" y3="-0.803166" z3="-0.543874"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.667794" y3="-0.057472" z3="0.193554"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.934171" y3="-0.971912" z3="0.761437"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.047811" y3="0.792080" z3="0.796324"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.377175" y3="-0.055183" z3="-1.167539"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.934316" y3="0.736897" z3="-1.821907"/> | |
| 26 | <atom id="a16" elementType="O" x3="-1.139947" y3="-1.318488" z3="-1.764746"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.610658" y3="-1.320378" z3="-2.587199"/> | |
| 28 | <atom id="a18" elementType="C" x3="-2.873141" y3="0.208029" z3="-0.992711"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.346873" y3="-0.547078" z3="-0.351598"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.047282" y3="1.188804" z3="-0.532201"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.402371" y3="0.200155" z3="-1.955070"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a4" order="1"/> | |
| 37 | <bond atomRefs2="a2 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a5 a7" order="1"/> | |
| 40 | <bond atomRefs2="a5 a8" order="1"/> | |
| 41 | <bond atomRefs2="a8 a9" order="1"/> | |
| 42 | <bond atomRefs2="a8 a10" order="1"/> | |
| 43 | <bond atomRefs2="a8 a11" order="1"/> | |
| 44 | <bond atomRefs2="a11 a12" order="1"/> | |
| 45 | <bond atomRefs2="a11 a13" order="1"/> | |
| 46 | <bond atomRefs2="a11 a14" order="1"/> | |
| 47 | <bond atomRefs2="a14 a15" order="1"/> | |
| 48 | <bond atomRefs2="a14 a16" order="1"/> | |
| 49 | <bond atomRefs2="a14 a18" order="1"/> | |
| 50 | <bond atomRefs2="a16 a17" order="1"/> | |
| 51 | <bond atomRefs2="a18 a19" order="1"/> | |
| 52 | <bond atomRefs2="a18 a20" order="1"/> | |
| 53 | <bond atomRefs2="a18 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1748</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.1044651</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">138</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-octan-2-ol"> | |
| 7 | <formula concise=" C 8 H 18 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-Octan-2-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.556774" y3="0.260255" z3="2.979650"/> | |
| 12 | <atom id="a2" elementType="C" x3="4.091431" y3="0.258085" z3="1.985828"/> | |
| 13 | <atom id="a3" elementType="H" x3="4.385169" y3="1.189527" z3="1.483681"/> | |
| 14 | <atom id="a4" elementType="H" x3="4.534036" y3="-0.571087" z3="1.417906"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.588303" y3="0.127049" z3="2.083274"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.323912" y3="-0.803930" z3="2.623263"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.175176" y3="0.952846" z3="2.696174"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.939068" y3="0.128911" z3="0.708562"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.201416" y3="1.061103" z3="0.168710"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.353571" y3="-0.695739" z3="0.094253"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.428423" y3="-0.006887" z3="0.808118"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.167283" y3="-0.941981" z3="1.343577"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.014417" y3="0.814903" z3="1.426822"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.218004" y3="0.000512" z3="-0.568023"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.042956" y3="0.936419" z3="-1.102615"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.196870" y3="-0.821070" z3="-1.185476"/> | |
| 27 | <atom id="a17" elementType="C" x3="-1.728254" y3="-0.138055" z3="-0.465006"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.988424" y3="-1.076818" z3="0.064772"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.138288" y3="0.682367" z3="0.158102"/> | |
| 30 | <atom id="a20" elementType="C" x3="-2.407873" y3="-0.101893" z3="-1.840736"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.968299" y3="0.722194" z3="-2.456660"/> | |
| 32 | <atom id="a22" elementType="O" x3="-2.130164" y3="-1.337641" z3="-2.476845"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.584924" y3="-1.321044" z3="-3.308105"/> | |
| 34 | <atom id="a24" elementType="C" x3="-3.912592" y3="0.123498" z3="-1.689988"/> | |
| 35 | <atom id="a25" elementType="H" x3="-4.383331" y3="-0.663505" z3="-1.086100"/> | |
| 36 | <atom id="a26" elementType="H" x3="-4.117804" y3="1.083575" z3="-1.199640"/> | |
| 37 | <atom id="a27" elementType="H" x3="-4.420853" y3="0.138407" z3="-2.663502"/> | |
| 38 | </atomArray> | |
| 39 | <bondArray> | |
| 40 | <bond atomRefs2="a1 a2" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a2 a4" order="1"/> | |
| 43 | <bond atomRefs2="a2 a5" order="1"/> | |
| 44 | <bond atomRefs2="a5 a6" order="1"/> | |
| 45 | <bond atomRefs2="a5 a7" order="1"/> | |
| 46 | <bond atomRefs2="a5 a8" order="1"/> | |
| 47 | <bond atomRefs2="a8 a9" order="1"/> | |
| 48 | <bond atomRefs2="a8 a10" order="1"/> | |
| 49 | <bond atomRefs2="a8 a11" order="1"/> | |
| 50 | <bond atomRefs2="a11 a12" order="1"/> | |
| 51 | <bond atomRefs2="a11 a13" order="1"/> | |
| 52 | <bond atomRefs2="a11 a14" order="1"/> | |
| 53 | <bond atomRefs2="a14 a15" order="1"/> | |
| 54 | <bond atomRefs2="a14 a16" order="1"/> | |
| 55 | <bond atomRefs2="a14 a17" order="1"/> | |
| 56 | <bond atomRefs2="a17 a18" order="1"/> | |
| 57 | <bond atomRefs2="a17 a19" order="1"/> | |
| 58 | <bond atomRefs2="a17 a20" order="1"/> | |
| 59 | <bond atomRefs2="a20 a21" order="1"/> | |
| 60 | <bond atomRefs2="a20 a22" order="1"/> | |
| 61 | <bond atomRefs2="a20 a24" order="1"/> | |
| 62 | <bond atomRefs2="a22 a23" order="1"/> | |
| 63 | <bond atomRefs2="a24 a25" order="1"/> | |
| 64 | <bond atomRefs2="a24 a26" order="1"/> | |
| 65 | <bond atomRefs2="a24 a27" order="1"/> | |
| 66 | </bondArray> | |
| 67 | <propertyList> | |
| 68 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.2279</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 72 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.1357652</scalar> | |
| 73 | </property> | |
| 74 | <property dictRef="cml:bp" title="Boiling point"> | |
| 75 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">175</scalar> | |
| 76 | </property> | |
| 77 | </propertyList> | |
| 78 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-pentan-2-ol"> | |
| 7 | <formula concise=" C 5 H 12 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-Pentan-2-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.147183" y3="0.000036" z3="1.623554"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.560146" y3="0.087107" z3="0.700486"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.797700" y3="1.060645" z3="0.251299"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.919490" y3="-0.686695" z3="0.008941"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.079973" y3="-0.053165" z3="0.976849"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.877465" y3="-1.029581" z3="1.460856"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.756844" y3="0.714433" z3="1.707360"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.265627" y3="0.072362" z3="-0.300804"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.464160" y3="1.051538" z3="-0.781757"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.596473" y3="-0.693452" z3="-1.031128"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.238780" y3="-0.099095" z3="-0.050245"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.410428" y3="-0.971115" z3="0.629330"/> | |
| 23 | <atom id="a13" elementType="O" x3="-1.691194" y3="1.075758" z3="0.600904"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.626774" y3="0.977291" z3="0.715145"/> | |
| 25 | <atom id="a15" elementType="C" x3="-1.979404" y3="-0.328672" z3="-1.367949"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.829808" y3="0.502956" z3="-2.069151"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.627290" y3="-1.243749" z3="-1.860825"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.061382" y3="-0.436602" z3="-1.212866"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a2 a4" order="1"/> | |
| 34 | <bond atomRefs2="a2 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a6" order="1"/> | |
| 36 | <bond atomRefs2="a5 a7" order="1"/> | |
| 37 | <bond atomRefs2="a5 a8" order="1"/> | |
| 38 | <bond atomRefs2="a8 a9" order="1"/> | |
| 39 | <bond atomRefs2="a8 a10" order="1"/> | |
| 40 | <bond atomRefs2="a8 a11" order="1"/> | |
| 41 | <bond atomRefs2="a11 a12" order="1"/> | |
| 42 | <bond atomRefs2="a11 a13" order="1"/> | |
| 43 | <bond atomRefs2="a11 a15" order="1"/> | |
| 44 | <bond atomRefs2="a13 a14" order="1"/> | |
| 45 | <bond atomRefs2="a15 a16" order="1"/> | |
| 46 | <bond atomRefs2="a15 a17" order="1"/> | |
| 47 | <bond atomRefs2="a15 a18" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">88.1482</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">88.0888150</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">118</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S_3R-butane-1_2_3_4-tetrol"> | |
| 7 | <formula concise=" C 4 H 10 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+"/> | |
| 9 | <name convention="IUPAC">(2S,3R)-Butane-1,2,3,4-tetrol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.995643" y3="0.136976" z3="-0.015369"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.531626" y3="0.434285" z3="-0.439306"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.495497" y3="-0.398457" z3="0.384335"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.951531" y3="-0.160593" z3="-0.102362"/> | |
| 15 | <atom id="a5" elementType="O" x3="2.612790" y3="-0.826950" z3="-0.817538"/> | |
| 16 | <atom id="a6" elementType="O" x3="0.247856" y3="1.810288" z3="-0.332404"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.141342" y3="-1.756932" z3="0.212713"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.552046" y3="0.934305" z3="0.528486"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.048665" y3="-0.147213" z3="1.054203"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.643560" y3="1.021010" z3="-0.160979"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.393166" y3="0.254328" z3="-1.531308"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.407838" y3="-0.131390" z3="1.468199"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.613177" y3="-0.999178" z3="0.183470"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.991499" y3="-0.064271" z3="-1.204716"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.126763" y3="-1.637077" z3="-0.722897"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.436228" y3="2.071079" z3="0.561543"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.733098" y3="-2.260722" z3="0.755298"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.150268" y3="1.720512" z3="0.178631"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a1 a5" order="1"/> | |
| 35 | <bond atomRefs2="a2 a6" order="1"/> | |
| 36 | <bond atomRefs2="a3 a7" order="1"/> | |
| 37 | <bond atomRefs2="a4 a8" order="1"/> | |
| 38 | <bond atomRefs2="a1 a9" order="1"/> | |
| 39 | <bond atomRefs2="a1 a10" order="1"/> | |
| 40 | <bond atomRefs2="a2 a11" order="1"/> | |
| 41 | <bond atomRefs2="a3 a12" order="1"/> | |
| 42 | <bond atomRefs2="a4 a13" order="1"/> | |
| 43 | <bond atomRefs2="a4 a14" order="1"/> | |
| 44 | <bond atomRefs2="a5 a15" order="1"/> | |
| 45 | <bond atomRefs2="a6 a16" order="1"/> | |
| 46 | <bond atomRefs2="a7 a17" order="1"/> | |
| 47 | <bond atomRefs2="a8 a18" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1198</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0579088</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:mp" title="Melting point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">121</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:bp" title="Boiling point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">330</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_2_2-trifluoroethanol"> | |
| 7 | <formula concise=" C 2 H 3 O 1 F 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2"/> | |
| 9 | <name convention="IUPAC">2,2,2-Trifluoroethanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.878015" y3="0.256868" z3="0.350970"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.395732" y3="-0.397122" z3="-0.293557"/> | |
| 13 | <atom id="a3" elementType="F" x3="-1.973668" y3="-0.530468" z3="0.256637"/> | |
| 14 | <atom id="a4" elementType="F" x3="-0.754889" y3="0.522325" z3="1.667765"/> | |
| 15 | <atom id="a5" elementType="F" x3="-1.242532" y3="1.426143" z3="-0.214279"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.609445" y3="-1.357927" z3="0.210917"/> | |
| 17 | <atom id="a7" elementType="O" x3="1.431936" y3="0.527464" z3="-0.112676"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.203485" y3="-0.595370" z3="-1.364542"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.208505" y3="0.148087" z3="-0.501236"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="1"/> | |
| 23 | <bond atomRefs2="a1 a3" order="1"/> | |
| 24 | <bond atomRefs2="a1 a4" order="1"/> | |
| 25 | <bond atomRefs2="a1 a5" order="1"/> | |
| 26 | <bond atomRefs2="a2 a6" order="1"/> | |
| 27 | <bond atomRefs2="a2 a7" order="1"/> | |
| 28 | <bond atomRefs2="a2 a8" order="1"/> | |
| 29 | <bond atomRefs2="a7 a9" order="1"/> | |
| 30 | </bondArray> | |
| 31 | <propertyList> | |
| 32 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 33 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.0398</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 36 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.0135994</scalar> | |
| 37 | </property> | |
| 38 | <property dictRef="cml:mp" title="Melting point"> | |
| 39 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-45</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:bp" title="Boiling point"> | |
| 42 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">76</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3S-heptan-3-ol"> | |
| 7 | <formula concise=" C 7 H 16 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3/t7-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(3S)-Heptan-3-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.060550" y3="0.218146" z3="2.499660"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.548002" y3="0.186395" z3="1.529863"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.824017" y3="1.097590" z3="0.982605"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.956689" y3="-0.665454" z3="0.970132"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.050349" y3="0.071869" z3="1.703285"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.805909" y3="-0.837936" z3="2.286966"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.673197" y3="0.921748" z3="2.306533"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.336988" y3="0.031418" z3="0.360920"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.577238" y3="0.944477" z3="-0.220646"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.718694" y3="-0.815441" z3="-0.243575"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.167246" y3="-0.092927" z3="0.540587"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.406595" y3="-1.013828" z3="1.109827"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.540422" y3="0.748827" z3="1.158540"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.910550" y3="-0.093405" z3="-0.802221"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.508203" y3="0.717440" z3="-1.460072"/> | |
| 26 | <atom id="a16" elementType="O" x3="-0.646331" y3="-1.334714" z3="-1.433459"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.296853" y3="-1.422828" z3="-2.123462"/> | |
| 28 | <atom id="a18" elementType="C" x3="-2.417862" y3="0.130983" z3="-0.581517"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.829022" y3="-0.677869" z3="0.054734"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.569601" y3="1.068428" z3="-0.012286"/> | |
| 31 | <atom id="a21" elementType="C" x3="-3.167442" y3="0.194920" z3="-1.893695"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.898716" y3="1.087547" z3="-2.473795"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.940131" y3="-0.682473" z3="-2.521873"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.252661" y3="0.217088" z3="-1.737054"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a2 a4" order="1"/> | |
| 40 | <bond atomRefs2="a2 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a5 a7" order="1"/> | |
| 43 | <bond atomRefs2="a5 a8" order="1"/> | |
| 44 | <bond atomRefs2="a8 a9" order="1"/> | |
| 45 | <bond atomRefs2="a8 a10" order="1"/> | |
| 46 | <bond atomRefs2="a8 a11" order="1"/> | |
| 47 | <bond atomRefs2="a11 a12" order="1"/> | |
| 48 | <bond atomRefs2="a11 a13" order="1"/> | |
| 49 | <bond atomRefs2="a11 a14" order="1"/> | |
| 50 | <bond atomRefs2="a14 a15" order="1"/> | |
| 51 | <bond atomRefs2="a14 a16" order="1"/> | |
| 52 | <bond atomRefs2="a14 a18" order="1"/> | |
| 53 | <bond atomRefs2="a16 a17" order="1"/> | |
| 54 | <bond atomRefs2="a18 a19" order="1"/> | |
| 55 | <bond atomRefs2="a18 a20" order="1"/> | |
| 56 | <bond atomRefs2="a18 a21" order="1"/> | |
| 57 | <bond atomRefs2="a21 a22" order="1"/> | |
| 58 | <bond atomRefs2="a21 a23" order="1"/> | |
| 59 | <bond atomRefs2="a21 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.2013</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.1201151</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:bp" title="Boiling point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">156</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3S-hexan-3-ol"> | |
| 7 | <formula concise=" C 6 H 14 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3/t6-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(3S)-Hexan-3-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.781529" y3="-0.222378" z3="1.622430"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.164479" y3="-0.086913" z3="0.725135"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.462746" y3="0.863292" z3="0.262397"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.428017" y3="-0.888169" z3="0.021808"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.691101" y3="-0.103088" z3="1.065648"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.428977" y3="-1.058605" z3="1.562564"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.464999" y3="0.689582" z3="1.805806"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.835414" y3="0.087945" z3="-0.176423"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.091688" y3="1.047874" z3="-0.668512"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.072989" y3="-0.702577" z3="-0.916817"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.665259" y3="0.039803" z3="0.141209"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.882254" y3="-0.820778" z3="0.822688"/> | |
| 23 | <atom id="a13" elementType="O" x3="-0.991897" y3="1.233223" z3="0.832806"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.940933" y3="1.305646" z3="0.798914"/> | |
| 25 | <atom id="a15" elementType="C" x3="-1.483321" y3="-0.117681" z3="-1.153703"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.288434" y3="0.739712" z3="-1.828286"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.135523" y3="-1.015651" z3="-1.700059"/> | |
| 28 | <atom id="a18" elementType="C" x3="-2.963829" y3="-0.228806" z3="-0.864708"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.207466" y3="-1.161013" z3="-0.338284"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.305947" y3="0.603977" z3="-0.227901"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.557076" y3="-0.205394" z3="-1.786711"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a4" order="1"/> | |
| 37 | <bond atomRefs2="a2 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a5 a7" order="1"/> | |
| 40 | <bond atomRefs2="a5 a8" order="1"/> | |
| 41 | <bond atomRefs2="a8 a9" order="1"/> | |
| 42 | <bond atomRefs2="a8 a10" order="1"/> | |
| 43 | <bond atomRefs2="a8 a11" order="1"/> | |
| 44 | <bond atomRefs2="a11 a12" order="1"/> | |
| 45 | <bond atomRefs2="a11 a13" order="1"/> | |
| 46 | <bond atomRefs2="a11 a15" order="1"/> | |
| 47 | <bond atomRefs2="a13 a14" order="1"/> | |
| 48 | <bond atomRefs2="a15 a16" order="1"/> | |
| 49 | <bond atomRefs2="a15 a17" order="1"/> | |
| 50 | <bond atomRefs2="a15 a18" order="1"/> | |
| 51 | <bond atomRefs2="a18 a19" order="1"/> | |
| 52 | <bond atomRefs2="a18 a20" order="1"/> | |
| 53 | <bond atomRefs2="a18 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1748</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.1044651</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">134</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3S-octan-3-ol"> | |
| 7 | <formula concise=" C 8 H 18 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(3S)-Octan-3-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.810641" y3="-0.182581" z3="2.456677"/> | |
| 12 | <atom id="a2" elementType="C" x3="4.253963" y3="0.004882" z3="1.529726"/> | |
| 13 | <atom id="a3" elementType="H" x3="4.505228" y3="1.020428" z3="1.195733"/> | |
| 14 | <atom id="a4" elementType="H" x3="4.636329" y3="-0.690842" z3="0.770930"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.765818" y3="-0.161113" z3="1.739500"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.547361" y3="-1.183180" z3="2.108206"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.417132" y3="0.523240" z3="2.538498"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.989865" y3="0.103117" z3="0.459124"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.204278" y3="1.127480" z3="0.093185"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.341892" y3="-0.577533" z3="-0.342237"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.494464" y3="-0.070488" z3="0.671995"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.281192" y3="-1.097376" z3="1.032234"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.145457" y3="0.606403" z3="1.477233"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.276719" y3="0.203430" z3="-0.609008"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.072899" y3="1.234733" z3="-0.961581"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.086520" y3="-0.467332" z3="-1.413887"/> | |
| 27 | <atom id="a17" elementType="C" x3="-1.786713" y3="-0.005393" z3="-0.430296"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.975797" y3="-0.960227" z3="0.121649"/> | |
| 29 | <atom id="a19" elementType="O" x3="-2.271935" y3="1.060238" z3="0.368522"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.218273" y3="1.059815" z3="0.261191"/> | |
| 31 | <atom id="a21" elementType="C" x3="-2.486289" y3="-0.062408" z3="-1.800819"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.320141" y3="0.887152" z3="-2.347581"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.017366" y3="-0.851884" z3="-2.419377"/> | |
| 34 | <atom id="a24" elementType="C" x3="-3.968032" y3="-0.329681" z3="-1.656683"/> | |
| 35 | <atom id="a25" elementType="H" x3="-4.164480" y3="-1.338367" z3="-1.270040"/> | |
| 36 | <atom id="a26" elementType="H" x3="-4.432132" y3="0.384156" z3="-0.955901"/> | |
| 37 | <atom id="a27" elementType="H" x3="-4.489361" y3="-0.236667" z3="-2.616993"/> | |
| 38 | </atomArray> | |
| 39 | <bondArray> | |
| 40 | <bond atomRefs2="a1 a2" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a2 a4" order="1"/> | |
| 43 | <bond atomRefs2="a2 a5" order="1"/> | |
| 44 | <bond atomRefs2="a5 a6" order="1"/> | |
| 45 | <bond atomRefs2="a5 a7" order="1"/> | |
| 46 | <bond atomRefs2="a5 a8" order="1"/> | |
| 47 | <bond atomRefs2="a8 a9" order="1"/> | |
| 48 | <bond atomRefs2="a8 a10" order="1"/> | |
| 49 | <bond atomRefs2="a8 a11" order="1"/> | |
| 50 | <bond atomRefs2="a11 a12" order="1"/> | |
| 51 | <bond atomRefs2="a11 a13" order="1"/> | |
| 52 | <bond atomRefs2="a11 a14" order="1"/> | |
| 53 | <bond atomRefs2="a14 a15" order="1"/> | |
| 54 | <bond atomRefs2="a14 a16" order="1"/> | |
| 55 | <bond atomRefs2="a14 a17" order="1"/> | |
| 56 | <bond atomRefs2="a17 a18" order="1"/> | |
| 57 | <bond atomRefs2="a17 a19" order="1"/> | |
| 58 | <bond atomRefs2="a17 a21" order="1"/> | |
| 59 | <bond atomRefs2="a19 a20" order="1"/> | |
| 60 | <bond atomRefs2="a21 a22" order="1"/> | |
| 61 | <bond atomRefs2="a21 a23" order="1"/> | |
| 62 | <bond atomRefs2="a21 a24" order="1"/> | |
| 63 | <bond atomRefs2="a24 a25" order="1"/> | |
| 64 | <bond atomRefs2="a24 a26" order="1"/> | |
| 65 | <bond atomRefs2="a24 a27" order="1"/> | |
| 66 | </bondArray> | |
| 67 | <propertyList> | |
| 68 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.2279</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 72 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.1357652</scalar> | |
| 73 | </property> | |
| 74 | <property dictRef="cml:bp" title="Boiling point"> | |
| 75 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">175</scalar> | |
| 76 | </property> | |
| 77 | </propertyList> | |
| 78 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4R-octan-4-ol"> | |
| 7 | <formula concise=" C 8 H 18 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18O/c1-3-5-7-8(9)6-4-2/h8-9H,3-7H2,1-2H3/t8-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(4R)-Octan-4-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.767812" y3="-0.129354" z3="2.331154"/> | |
| 12 | <atom id="a2" elementType="C" x3="4.189668" y3="0.058100" z3="1.417435"/> | |
| 13 | <atom id="a3" elementType="H" x3="4.469742" y3="1.054634" z3="1.050669"/> | |
| 14 | <atom id="a4" elementType="H" x3="4.520414" y3="-0.670291" z3="0.664972"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.703508" y3="-0.042585" z3="1.678811"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.458353" y3="-1.045332" z3="2.082622"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.408461" y3="0.676875" z3="2.467883"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.901936" y3="0.217721" z3="0.413410"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.143178" y3="1.223013" z3="0.012830"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.206708" y3="-0.501036" z3="-0.374045"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.390590" y3="0.090408" z3="0.648961"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.176517" y3="-0.826751" z3="1.253347"/> | |
| 23 | <atom id="a13" elementType="O" x3="-0.016234" y3="1.215354" z3="1.409493"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.964634" y3="1.256279" z3="1.332594"/> | |
| 25 | <atom id="a15" elementType="C" x3="-0.354913" y3="0.001572" z3="-0.694861"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.173757" y3="0.920040" z3="-1.289110"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.062870" y3="-0.831435" z3="-1.293589"/> | |
| 28 | <atom id="a18" elementType="C" x3="-1.847121" y3="-0.206354" z3="-0.489976"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.030651" y3="-1.178748" z3="0.009845"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.236906" y3="0.565188" z3="0.212199"/> | |
| 31 | <atom id="a21" elementType="C" x3="-2.605454" y3="-0.146396" z3="-1.805100"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.430178" y3="0.830457" z3="-2.298453"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.203873" y3="-0.907670" z3="-2.503167"/> | |
| 34 | <atom id="a24" elementType="C" x3="-4.087684" y3="-0.362777" z3="-1.599690"/> | |
| 35 | <atom id="a25" elementType="H" x3="-4.295695" y3="-1.341008" z3="-1.146038"/> | |
| 36 | <atom id="a26" elementType="H" x3="-4.521216" y3="0.400908" z3="-0.940239"/> | |
| 37 | <atom id="a27" elementType="H" x3="-4.631438" y3="-0.320812" z3="-2.551960"/> | |
| 38 | </atomArray> | |
| 39 | <bondArray> | |
| 40 | <bond atomRefs2="a1 a2" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a2 a4" order="1"/> | |
| 43 | <bond atomRefs2="a2 a5" order="1"/> | |
| 44 | <bond atomRefs2="a5 a6" order="1"/> | |
| 45 | <bond atomRefs2="a5 a7" order="1"/> | |
| 46 | <bond atomRefs2="a5 a8" order="1"/> | |
| 47 | <bond atomRefs2="a8 a9" order="1"/> | |
| 48 | <bond atomRefs2="a8 a10" order="1"/> | |
| 49 | <bond atomRefs2="a8 a11" order="1"/> | |
| 50 | <bond atomRefs2="a11 a12" order="1"/> | |
| 51 | <bond atomRefs2="a11 a13" order="1"/> | |
| 52 | <bond atomRefs2="a11 a15" order="1"/> | |
| 53 | <bond atomRefs2="a13 a14" order="1"/> | |
| 54 | <bond atomRefs2="a15 a16" order="1"/> | |
| 55 | <bond atomRefs2="a15 a17" order="1"/> | |
| 56 | <bond atomRefs2="a15 a18" order="1"/> | |
| 57 | <bond atomRefs2="a18 a19" order="1"/> | |
| 58 | <bond atomRefs2="a18 a20" order="1"/> | |
| 59 | <bond atomRefs2="a18 a21" order="1"/> | |
| 60 | <bond atomRefs2="a21 a22" order="1"/> | |
| 61 | <bond atomRefs2="a21 a23" order="1"/> | |
| 62 | <bond atomRefs2="a21 a24" order="1"/> | |
| 63 | <bond atomRefs2="a24 a25" order="1"/> | |
| 64 | <bond atomRefs2="a24 a26" order="1"/> | |
| 65 | <bond atomRefs2="a24 a27" order="1"/> | |
| 66 | </bondArray> | |
| 67 | <propertyList> | |
| 68 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.2279</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 72 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.1357652</scalar> | |
| 73 | </property> | |
| 74 | </propertyList> | |
| 75 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "alcohols") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-hex-3-en-1-ol"> | |
| 7 | <formula concise=" C 6 H 12 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-"/> | |
| 9 | <name convention="IUPAC">(Z)-Hex-3-en-1-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="0.855292" y3="-1.631854" z3="2.900380"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.057407" y3="-0.483697" z3="2.793366"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.110882" y3="0.170974" z3="1.412465"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.627079" y3="-0.604365" z3="0.382006"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.560746" y3="-0.352653" z3="-0.927827"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.271220" y3="0.724699" z3="-1.524646"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.037892" y3="0.872287" z3="-3.011903"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.603238" y3="-2.215672" z3="2.194895"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.478573" y3="0.180503" z3="3.567965"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.986250" y3="-0.719383" z3="3.081672"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.165739" y3="0.314630" z3="1.097061"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.324439" y3="1.189271" z3="1.475348"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.271267" y3="-1.415532" z3="0.744653"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.143911" y3="-0.962251" z3="-1.629238"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.341982" y3="0.509825" z3="-1.325470"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.060709" y3="1.684353" z3="-1.008187"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.277034" y3="-0.051832" z3="-3.554503"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.661862" y3="1.670842" z3="-3.432945"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.008139" y3="1.119858" z3="-3.235094"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="1"/> | |
| 35 | <bond atomRefs2="a4 a5" order="2"/> | |
| 36 | <bond atomRefs2="a5 a6" order="1"/> | |
| 37 | <bond atomRefs2="a6 a7" order="1"/> | |
| 38 | <bond atomRefs2="a1 a8" order="1"/> | |
| 39 | <bond atomRefs2="a2 a9" order="1"/> | |
| 40 | <bond atomRefs2="a2 a10" order="1"/> | |
| 41 | <bond atomRefs2="a3 a11" order="1"/> | |
| 42 | <bond atomRefs2="a3 a12" order="1"/> | |
| 43 | <bond atomRefs2="a4 a13" order="1"/> | |
| 44 | <bond atomRefs2="a5 a14" order="1"/> | |
| 45 | <bond atomRefs2="a6 a15" order="1"/> | |
| 46 | <bond atomRefs2="a6 a16" order="1"/> | |
| 47 | <bond atomRefs2="a7 a17" order="1"/> | |
| 48 | <bond atomRefs2="a7 a18" order="1"/> | |
| 49 | <bond atomRefs2="a7 a19" order="1"/> | |
| 50 | </bondArray> | |
| 51 | <propertyList> | |
| 52 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.1589</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.0888150</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:bp" title="Boiling point"> | |
| 59 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">156</scalar> | |
| 60 | </property> | |
| 61 | </propertyList> | |
| 62 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_but-2-yne-1_4-diol"> | |
| 7 | <formula concise=" C 4 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2"/> | |
| 9 | <name convention="IUPAC">But-2-yne-1,4-diol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.589445" y3="0.190529" z3="-0.096238"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.596968" y3="0.179628" z3="0.019026"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.031063" y3="0.207955" z3="-0.249785"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.038871" y3="0.177436" z3="0.170368"/> | |
| 15 | <atom id="a5" elementType="O" x3="2.726047" y3="0.134014" z3="0.966967"/> | |
| 16 | <atom id="a6" elementType="O" x3="-2.651705" y3="-0.989054" z3="-0.312443"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.369398" y3="1.166366" z3="-0.682924"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.335704" y3="-0.612113" z3="-0.930555"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.460623" y3="1.079108" z3="-0.317346"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.319579" y3="0.193834" z3="1.238834"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.432876" y3="-0.645774" z3="1.421168"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.416787" y3="-1.081927" z3="-1.227072"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="3"/> | |
| 26 | <bond atomRefs2="a1 a3" order="1"/> | |
| 27 | <bond atomRefs2="a2 a4" order="1"/> | |
| 28 | <bond atomRefs2="a3 a5" order="1"/> | |
| 29 | <bond atomRefs2="a4 a6" order="1"/> | |
| 30 | <bond atomRefs2="a3 a7" order="1"/> | |
| 31 | <bond atomRefs2="a3 a8" order="1"/> | |
| 32 | <bond atomRefs2="a4 a9" order="1"/> | |
| 33 | <bond atomRefs2="a4 a10" order="1"/> | |
| 34 | <bond atomRefs2="a5 a11" order="1"/> | |
| 35 | <bond atomRefs2="a6 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.0892</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.0367794</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">56</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">238</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butan-1-ol"> | |
| 7 | <formula concise=" C 4 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3"/> | |
| 9 | <name convention="IUPAC">Butan-1-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.455543" y3="0.160379" z3="1.603232"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.987939" y3="0.140833" z3="0.610668"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.360337" y3="1.011975" z3="0.055244"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.354414" y3="-0.755803" z3="0.093231"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.479607" y3="0.148023" z3="0.715600"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.135841" y3="-0.720955" z3="1.311227"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.142146" y3="1.043071" z3="1.275279"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.173409" y3="0.123226" z3="-0.656130"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.160812" y3="0.999654" z3="-1.245796"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.172552" y3="-0.765417" z3="-1.222794"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.699663" y3="0.139705" z3="-0.575434"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.068548" y3="0.948662" z3="0.079611"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.134051" y3="0.296045" z3="-1.582354"/> | |
| 24 | <atom id="a14" elementType="O" x3="-2.257299" y3="-1.009190" z3="0.004143"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.916224" y3="-1.760207" z3="-0.465724"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a4" order="1"/> | |
| 31 | <bond atomRefs2="a2 a5" order="1"/> | |
| 32 | <bond atomRefs2="a5 a6" order="1"/> | |
| 33 | <bond atomRefs2="a5 a7" order="1"/> | |
| 34 | <bond atomRefs2="a5 a8" order="1"/> | |
| 35 | <bond atomRefs2="a8 a9" order="1"/> | |
| 36 | <bond atomRefs2="a8 a10" order="1"/> | |
| 37 | <bond atomRefs2="a8 a11" order="1"/> | |
| 38 | <bond atomRefs2="a11 a12" order="1"/> | |
| 39 | <bond atomRefs2="a11 a13" order="1"/> | |
| 40 | <bond atomRefs2="a11 a14" order="1"/> | |
| 41 | <bond atomRefs2="a14 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">74.1216</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">74.0731649</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-90</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">117</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohexanol"> | |
| 7 | <formula concise=" C 6 H 12 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2"/> | |
| 9 | <name convention="IUPAC">Cyclohexanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.112736" y3="1.349145" z3="-0.158962"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.197895" y3="0.668690" z3="0.268738"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.036426" y3="-0.943649" z3="0.404201"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.234852" y3="0.321815" z3="-0.409118"/> | |
| 15 | <atom id="a5" elementType="O" x3="-0.437090" y3="2.267402" z3="0.869709"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.056404" y3="1.929443" z3="-1.099533"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.231904" y3="0.542808" z3="1.370726"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.057019" y3="1.320237" z3="0.018135"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.030081" y3="-0.689261" z3="1.483051"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.897344" y3="-1.625220" z3="0.263925"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.228206" y3="0.760985" z3="-0.187343"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.257154" y3="0.067295" z3="-1.487286"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.260336" y3="2.669646" z3="0.627341"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.348903" y3="-0.683094" z3="-0.404949"/> | |
| 25 | <atom id="a15" elementType="C" x3="0.257051" y3="-1.654718" z3="0.026948"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.345238" y3="-1.108877" z3="-0.178580"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.326335" y3="-0.550692" z3="-1.505348"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.602588" y3="-2.261211" z3="0.886629"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.070889" y3="-2.380744" z3="-0.788284"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a4 a1" order="1"/> | |
| 35 | <bond atomRefs2="a1 a5" order="1"/> | |
| 36 | <bond atomRefs2="a1 a6" order="1"/> | |
| 37 | <bond atomRefs2="a2 a7" order="1"/> | |
| 38 | <bond atomRefs2="a2 a8" order="1"/> | |
| 39 | <bond atomRefs2="a3 a9" order="1"/> | |
| 40 | <bond atomRefs2="a3 a10" order="1"/> | |
| 41 | <bond atomRefs2="a4 a11" order="1"/> | |
| 42 | <bond atomRefs2="a4 a12" order="1"/> | |
| 43 | <bond atomRefs2="a5 a13" order="1"/> | |
| 44 | <bond atomRefs2="a2 a14" order="1"/> | |
| 45 | <bond atomRefs2="a14 a15" order="1"/> | |
| 46 | <bond atomRefs2="a15 a3" order="1"/> | |
| 47 | <bond atomRefs2="a14 a16" order="1"/> | |
| 48 | <bond atomRefs2="a14 a17" order="1"/> | |
| 49 | <bond atomRefs2="a15 a18" order="1"/> | |
| 50 | <bond atomRefs2="a15 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.1589</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.0888150</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:mp" title="Melting point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">23</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">160</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclopentanol"> | |
| 7 | <formula concise=" C 5 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2"/> | |
| 9 | <name convention="IUPAC">Cyclopentanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.127209" y3="1.099259" z3="-0.221614"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.288733" y3="0.121901" z3="0.035688"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.709874" y3="-1.281643" z3="-0.094834"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.780765" y3="-1.155193" z3="0.194044"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.172664" y3="0.265399" z3="-0.193772"/> | |
| 16 | <atom id="a6" elementType="O" x3="0.172414" y3="2.094239" z3="0.781138"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.244989" y3="1.600180" z3="-1.211721"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.726522" y3="0.274794" z3="1.042095"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.117399" y3="0.288261" z3="-0.675859"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.202489" y3="-1.995146" z3="0.589725"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.877471" y3="-1.681007" z3="-1.113160"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.985688" y3="-1.336640" z3="1.266078"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.371863" y3="-1.910101" z3="-0.354803"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.923246" y3="0.679052" z3="0.506008"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.654485" y3="0.281615" z3="-1.189045"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.578386" y3="2.655029" z3="0.640032"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a1" order="1"/> | |
| 34 | <bond atomRefs2="a1 a6" order="1"/> | |
| 35 | <bond atomRefs2="a1 a7" order="1"/> | |
| 36 | <bond atomRefs2="a2 a8" order="1"/> | |
| 37 | <bond atomRefs2="a2 a9" order="1"/> | |
| 38 | <bond atomRefs2="a3 a10" order="1"/> | |
| 39 | <bond atomRefs2="a3 a11" order="1"/> | |
| 40 | <bond atomRefs2="a4 a12" order="1"/> | |
| 41 | <bond atomRefs2="a4 a13" order="1"/> | |
| 42 | <bond atomRefs2="a5 a14" order="1"/> | |
| 43 | <bond atomRefs2="a5 a15" order="1"/> | |
| 44 | <bond atomRefs2="a6 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1323</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.0731649</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-19</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">140</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_decan-1-ol"> | |
| 7 | <formula concise=" C 10 H 22 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3"/> | |
| 9 | <name convention="IUPAC">Decan-1-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.129599" y3="-0.273280" z3="0.017493"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.805070" y3="0.468441" z3="-0.061359"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.371364" y3="-0.490422" z3="0.024056"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.695615" y3="0.252098" z3="-0.052683"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.872146" y3="-0.706589" z3="0.033918"/> | |
| 16 | <atom id="a6" elementType="C" x3="-4.195304" y3="0.035155" z3="-0.040797"/> | |
| 17 | <atom id="a7" elementType="C" x3="-5.368049" y3="-0.941844" z3="0.050994"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.305928" y3="0.685674" z3="-0.067298"/> | |
| 19 | <atom id="a9" elementType="C" x3="4.631611" y3="-0.054316" z3="0.012788"/> | |
| 20 | <atom id="a10" elementType="C" x3="5.803168" y3="0.897763" z3="-0.071631"/> | |
| 21 | <atom id="a11" elementType="O" x3="-6.615211" y3="-0.318198" z3="-0.095668"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.192791" y3="-1.022716" z3="-0.797169"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.182413" y3="-0.854866" z3="0.960013"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.752187" y3="1.049241" z3="-1.004365"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.742198" y3="1.218422" z3="0.752894"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.317619" y3="-1.072745" z3="0.966082"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.309415" y3="-1.239173" z3="-0.791326"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.749722" y3="0.833257" z3="-0.995394"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.756975" y3="1.001758" z3="0.761991"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.817028" y3="-1.289750" z3="0.975464"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.812280" y3="-1.454296" z3="-0.782584"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.254273" y3="0.615856" z3="-0.983049"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.256699" y3="0.785666" z3="0.773599"/> | |
| 34 | <atom id="a24" elementType="H" x3="-5.332304" y3="-1.511659" z3="1.000653"/> | |
| 35 | <atom id="a25" elementType="H" x3="-5.357958" y3="-1.671335" z3="-0.777883"/> | |
| 36 | <atom id="a26" elementType="H" x3="3.242917" y3="1.436054" z3="0.746486"/> | |
| 37 | <atom id="a27" elementType="H" x3="3.254444" y3="1.266294" z3="-1.010413"/> | |
| 38 | <atom id="a28" elementType="H" x3="4.694057" y3="-0.804219" z3="-0.800810"/> | |
| 39 | <atom id="a29" elementType="H" x3="4.682686" y3="-0.634785" z3="0.955478"/> | |
| 40 | <atom id="a30" elementType="H" x3="6.758235" y3="0.360577" z3="-0.011656"/> | |
| 41 | <atom id="a31" elementType="H" x3="5.787906" y3="1.632368" z3="0.744551"/> | |
| 42 | <atom id="a32" elementType="H" x3="5.801286" y3="1.459578" z3="-1.015210"/> | |
| 43 | <atom id="a33" elementType="H" x3="-6.684535" y3="0.341992" z3="0.582836"/> | |
| 44 | </atomArray> | |
| 45 | <bondArray> | |
| 46 | <bond atomRefs2="a1 a2" order="1"/> | |
| 47 | <bond atomRefs2="a2 a3" order="1"/> | |
| 48 | <bond atomRefs2="a3 a4" order="1"/> | |
| 49 | <bond atomRefs2="a4 a5" order="1"/> | |
| 50 | <bond atomRefs2="a5 a6" order="1"/> | |
| 51 | <bond atomRefs2="a6 a7" order="1"/> | |
| 52 | <bond atomRefs2="a1 a8" order="1"/> | |
| 53 | <bond atomRefs2="a8 a9" order="1"/> | |
| 54 | <bond atomRefs2="a9 a10" order="1"/> | |
| 55 | <bond atomRefs2="a7 a11" order="1"/> | |
| 56 | <bond atomRefs2="a1 a12" order="1"/> | |
| 57 | <bond atomRefs2="a1 a13" order="1"/> | |
| 58 | <bond atomRefs2="a2 a14" order="1"/> | |
| 59 | <bond atomRefs2="a2 a15" order="1"/> | |
| 60 | <bond atomRefs2="a3 a16" order="1"/> | |
| 61 | <bond atomRefs2="a3 a17" order="1"/> | |
| 62 | <bond atomRefs2="a4 a18" order="1"/> | |
| 63 | <bond atomRefs2="a4 a19" order="1"/> | |
| 64 | <bond atomRefs2="a5 a20" order="1"/> | |
| 65 | <bond atomRefs2="a5 a21" order="1"/> | |
| 66 | <bond atomRefs2="a6 a22" order="1"/> | |
| 67 | <bond atomRefs2="a6 a23" order="1"/> | |
| 68 | <bond atomRefs2="a7 a24" order="1"/> | |
| 69 | <bond atomRefs2="a7 a25" order="1"/> | |
| 70 | <bond atomRefs2="a8 a26" order="1"/> | |
| 71 | <bond atomRefs2="a8 a27" order="1"/> | |
| 72 | <bond atomRefs2="a9 a28" order="1"/> | |
| 73 | <bond atomRefs2="a9 a29" order="1"/> | |
| 74 | <bond atomRefs2="a10 a30" order="1"/> | |
| 75 | <bond atomRefs2="a10 a31" order="1"/> | |
| 76 | <bond atomRefs2="a10 a32" order="1"/> | |
| 77 | <bond atomRefs2="a11 a33" order="1"/> | |
| 78 | </bondArray> | |
| 79 | <propertyList> | |
| 80 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 81 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">158.2811</scalar> | |
| 82 | </property> | |
| 83 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 84 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">158.1670653</scalar> | |
| 85 | </property> | |
| 86 | <property dictRef="cml:mp" title="Melting point"> | |
| 87 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">6</scalar> | |
| 88 | </property> | |
| 89 | <property dictRef="cml:bp" title="Boiling point"> | |
| 90 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">230</scalar> | |
| 91 | </property> | |
| 92 | </propertyList> | |
| 93 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethane-1_2-diol"> | |
| 7 | <formula concise=" C 2 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H6O2/c3-1-2-4/h3-4H,1-2H2"/> | |
| 9 | <name convention="IUPAC">Ethane-1,2-diol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.408675" y3="-0.160093" z3="0.827057"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.773787" y3="-0.077623" z3="-0.072111"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.066642" y3="0.849125" z3="-0.605433"/> | |
| 14 | <atom id="a4" elementType="O" x3="1.131128" y3="-1.207165" z3="-0.817493"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.617832" y3="-1.196739" z3="-1.616080"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.725352" y3="-0.057057" z3="0.283874"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.016016" y3="-0.932806" z3="0.889698"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.349636" y3="-0.061309" z3="-0.632238"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.065536" y3="1.024163" z3="1.105157"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.841525" y3="1.819505" z3="0.637568"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a2 a3" order="1"/> | |
| 25 | <bond atomRefs2="a2 a4" order="1"/> | |
| 26 | <bond atomRefs2="a2 a6" order="1"/> | |
| 27 | <bond atomRefs2="a4 a5" order="1"/> | |
| 28 | <bond atomRefs2="a6 a7" order="1"/> | |
| 29 | <bond atomRefs2="a6 a8" order="1"/> | |
| 30 | <bond atomRefs2="a6 a9" order="1"/> | |
| 31 | <bond atomRefs2="a9 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">62.0678</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">62.0367794</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-13</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:bp" title="Boiling point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">197</scalar> | |
| 45 | </property> | |
| 46 | </propertyList> | |
| 47 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethanol"> | |
| 7 | <formula concise=" C 2 H 6 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H6O/c1-2-3/h3H,2H2,1H3"/> | |
| 9 | <name convention="IUPAC">Ethanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.626544" y3="-0.037693" z3="0.845612"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.011200" y3="-0.045292" z3="-0.062605"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.325261" y3="0.803088" z3="-0.684698"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.250124" y3="-0.961175" z3="-0.618887"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.462076" y3="0.030628" z3="0.294699"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.758002" y3="-0.826323" z3="0.931560"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.682225" y3="0.953690" z3="0.866556"/> | |
| 18 | <atom id="a8" elementType="O" x3="-1.198129" y3="0.018094" z3="-0.907245"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.112696" y3="0.064982" z3="-0.664993"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="1"/> | |
| 23 | <bond atomRefs2="a2 a3" order="1"/> | |
| 24 | <bond atomRefs2="a2 a4" order="1"/> | |
| 25 | <bond atomRefs2="a2 a5" order="1"/> | |
| 26 | <bond atomRefs2="a5 a6" order="1"/> | |
| 27 | <bond atomRefs2="a5 a7" order="1"/> | |
| 28 | <bond atomRefs2="a5 a8" order="1"/> | |
| 29 | <bond atomRefs2="a8 a9" order="1"/> | |
| 30 | </bondArray> | |
| 31 | <propertyList> | |
| 32 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 33 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">46.0684</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 36 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">46.0418648</scalar> | |
| 37 | </property> | |
| 38 | <property dictRef="cml:mp" title="Melting point"> | |
| 39 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-114</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:bp" title="Boiling point"> | |
| 42 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">78</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_heptan-1-ol"> | |
| 7 | <formula concise=" C 7 H 16 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3"/> | |
| 9 | <name convention="IUPAC">Heptan-1-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.293244" y3="-0.306155" z3="2.321114"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.746668" y3="-0.178883" z3="1.378104"/> | |
| 13 | <atom id="a3" elementType="H" x3="4.060246" y3="0.779776" z3="0.943618"/> | |
| 14 | <atom id="a4" elementType="H" x3="4.081771" y3="-0.970769" z3="0.694939"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.251700" y3="-0.228776" z3="1.598767"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.970387" y3="-1.192391" z3="2.068378"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.949471" y3="0.553610" z3="2.323213"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.490810" y3="-0.047576" z3="0.295082"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.770085" y3="0.917601" z3="-0.173639"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.794982" y3="-0.828385" z3="-0.430856"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.011789" y3="-0.102112" z3="0.517870"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.290595" y3="-1.069045" z3="0.983472"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.315019" y3="0.676472" z3="1.246774"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.770243" y3="0.083752" z3="-0.786343"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.492805" y3="1.051615" z3="-1.250990"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.465957" y3="-0.694031" z3="-1.515590"/> | |
| 27 | <atom id="a17" elementType="C" x3="-2.271672" y3="0.025269" z3="-0.565396"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.552088" y3="-0.944090" z3="-0.106785"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.578523" y3="0.799074" z3="0.167670"/> | |
| 30 | <atom id="a20" elementType="C" x3="-3.019944" y3="0.220780" z3="-1.884579"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.768274" y3="1.199670" z3="-2.338570"/> | |
| 32 | <atom id="a22" elementType="O" x3="-4.409513" y3="0.088344" z3="-1.752467"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.765990" y3="-0.564063" z3="-2.618590"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.696954" y3="0.730313" z3="-1.115193"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a2 a4" order="1"/> | |
| 40 | <bond atomRefs2="a2 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a5 a7" order="1"/> | |
| 43 | <bond atomRefs2="a5 a8" order="1"/> | |
| 44 | <bond atomRefs2="a8 a9" order="1"/> | |
| 45 | <bond atomRefs2="a8 a10" order="1"/> | |
| 46 | <bond atomRefs2="a8 a11" order="1"/> | |
| 47 | <bond atomRefs2="a11 a12" order="1"/> | |
| 48 | <bond atomRefs2="a11 a13" order="1"/> | |
| 49 | <bond atomRefs2="a11 a14" order="1"/> | |
| 50 | <bond atomRefs2="a14 a15" order="1"/> | |
| 51 | <bond atomRefs2="a14 a16" order="1"/> | |
| 52 | <bond atomRefs2="a14 a17" order="1"/> | |
| 53 | <bond atomRefs2="a17 a18" order="1"/> | |
| 54 | <bond atomRefs2="a17 a19" order="1"/> | |
| 55 | <bond atomRefs2="a17 a20" order="1"/> | |
| 56 | <bond atomRefs2="a20 a21" order="1"/> | |
| 57 | <bond atomRefs2="a20 a22" order="1"/> | |
| 58 | <bond atomRefs2="a20 a23" order="1"/> | |
| 59 | <bond atomRefs2="a22 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.2013</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.1201151</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:mp" title="Melting point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-36</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:bp" title="Boiling point"> | |
| 72 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">176</scalar> | |
| 73 | </property> | |
| 74 | </propertyList> | |
| 75 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_heptan-4-ol"> | |
| 7 | <formula concise=" C 7 H 16 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Heptan-4-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.342172" y3="-0.163884" z3="1.822985"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.700351" y3="-0.050188" z3="0.940156"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.992893" y3="0.882647" z3="0.439931"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.936599" y3="-0.874958" z3="0.254523"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.237442" y3="-0.042426" z3="1.323449"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.982003" y3="-0.980104" z3="1.856505"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.039658" y3="0.774223" z3="2.045429"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.347635" y3="0.118949" z3="0.101293"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.596615" y3="1.061816" z3="-0.426240"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.558171" y3="-0.694987" z3="-0.621720"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.143747" y3="0.092532" z3="0.462968"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.346340" y3="-0.745172" z3="1.176771"/> | |
| 23 | <atom id="a13" elementType="O" x3="-0.441153" y3="1.309196" z3="1.126936"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.390145" y3="1.388370" z3="1.118723"/> | |
| 25 | <atom id="a15" elementType="C" x3="-0.998336" y3="-0.097684" z3="-0.802943"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.831397" y3="0.745799" z3="-1.503021"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.663336" y3="-1.005766" z3="-1.341391"/> | |
| 28 | <atom id="a18" elementType="C" x3="-2.476751" y3="-0.213448" z3="-0.465312"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.655029" y3="-1.121064" z3="0.144948"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.775295" y3="0.641794" z3="0.181794"/> | |
| 31 | <atom id="a21" elementType="C" x3="-3.331846" y3="-0.248762" z3="-1.710470"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.212282" y3="0.662561" z3="-2.311546"/> | |
| 33 | <atom id="a23" elementType="H" x3="-3.071435" y3="-1.099825" z3="-2.353674"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.396449" y3="-0.339619" z3="-1.460104"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a2 a4" order="1"/> | |
| 40 | <bond atomRefs2="a2 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a5 a7" order="1"/> | |
| 43 | <bond atomRefs2="a5 a8" order="1"/> | |
| 44 | <bond atomRefs2="a8 a9" order="1"/> | |
| 45 | <bond atomRefs2="a8 a10" order="1"/> | |
| 46 | <bond atomRefs2="a8 a11" order="1"/> | |
| 47 | <bond atomRefs2="a11 a12" order="1"/> | |
| 48 | <bond atomRefs2="a11 a13" order="1"/> | |
| 49 | <bond atomRefs2="a11 a15" order="1"/> | |
| 50 | <bond atomRefs2="a13 a14" order="1"/> | |
| 51 | <bond atomRefs2="a15 a16" order="1"/> | |
| 52 | <bond atomRefs2="a15 a17" order="1"/> | |
| 53 | <bond atomRefs2="a15 a18" order="1"/> | |
| 54 | <bond atomRefs2="a18 a19" order="1"/> | |
| 55 | <bond atomRefs2="a18 a20" order="1"/> | |
| 56 | <bond atomRefs2="a18 a21" order="1"/> | |
| 57 | <bond atomRefs2="a21 a22" order="1"/> | |
| 58 | <bond atomRefs2="a21 a23" order="1"/> | |
| 59 | <bond atomRefs2="a21 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.2013</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.1201151</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:bp" title="Melting point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-42</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:bp" title="Boiling point"> | |
| 72 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">155</scalar> | |
| 73 | </property> | |
| 74 | </propertyList> | |
| 75 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hexan-1-ol"> | |
| 7 | <formula concise=" C 6 H 14 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3"/> | |
| 9 | <name convention="IUPAC">Hexan-1-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.914740" y3="0.150162" z3="1.683448"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.275276" y3="-0.026881" z3="0.809377"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.590128" y3="0.674207" z3="0.024870"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.490326" y3="-1.040407" z3="0.445311"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.813247" y3="0.142839" z3="1.155478"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.534414" y3="-0.552770" z3="1.971887"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.635192" y3="1.159839" z3="1.558337"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.923845" y3="-0.097098" z3="-0.053942"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.202111" y3="0.598818" z3="-0.870995"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.101957" y3="-1.114239" z3="-0.457592"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.545531" y3="0.072858" z3="0.296362"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.824244" y3="-0.626920" z3="1.110033"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.722683" y3="1.088650" z3="0.704254"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.432391" y3="-0.162542" z3="-0.913806"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.154204" y3="0.534894" z3="-1.730141"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.259393" y3="-1.178679" z3="-1.321488"/> | |
| 27 | <atom id="a17" elementType="C" x3="-2.906215" y3="0.014546" z3="-0.546383"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.095503" y3="1.035261" z3="-0.159000"/> | |
| 29 | <atom id="a19" elementType="O" x3="-3.775353" y3="-0.271606" z3="-1.608653"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.222471" y3="-0.702927" z3="0.231142"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.543249" y3="0.301998" z3="-2.328497"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a4" order="1"/> | |
| 37 | <bond atomRefs2="a2 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a5 a7" order="1"/> | |
| 40 | <bond atomRefs2="a5 a8" order="1"/> | |
| 41 | <bond atomRefs2="a8 a9" order="1"/> | |
| 42 | <bond atomRefs2="a8 a10" order="1"/> | |
| 43 | <bond atomRefs2="a8 a11" order="1"/> | |
| 44 | <bond atomRefs2="a11 a12" order="1"/> | |
| 45 | <bond atomRefs2="a11 a13" order="1"/> | |
| 46 | <bond atomRefs2="a11 a14" order="1"/> | |
| 47 | <bond atomRefs2="a14 a15" order="1"/> | |
| 48 | <bond atomRefs2="a14 a16" order="1"/> | |
| 49 | <bond atomRefs2="a14 a17" order="1"/> | |
| 50 | <bond atomRefs2="a17 a18" order="1"/> | |
| 51 | <bond atomRefs2="a17 a19" order="1"/> | |
| 52 | <bond atomRefs2="a17 a20" order="1"/> | |
| 53 | <bond atomRefs2="a19 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1748</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.1044651</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-52</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:bp" title="Boiling point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">156</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Alcohols</title> | |
| 4 | <title xml:lang="es">Alcohols</title> | |
| 5 | <title xml:lang="de">Alkohole</title> | |
| 6 | <title xml:lang="fr">Alcools</title> | |
| 7 | <title xml:lang="nl">Alcoholen</title> | |
| 8 | <title xml:lang="tw">Alcohols 醇類</title> | |
| 9 | <entry id="CS_2-methylpropan-1-ol"> | |
| 10 | <name xml:lang="en">2-Methylpropan-1-ol</name> | |
| 11 | <name xml:lang="fr">2-Méthylpropan-1-ol</name> | |
| 12 | <name xml:lang="tw">2-Methylpropan-1-ol 2-甲基-1-丙醇</name> | |
| 13 | <filename>2-methylpropan-1-ol</filename> | |
| 14 | <synonym xml:lang="en">Isobutanol</synonym> | |
| 15 | <synonym xml:lang="fr">Isobutanol</synonym> | |
| 16 | <synonym xml:lang="tw">Isobutanol 異丁醇</synonym> | |
| 17 | <authors>Jerome Pansanel</authors> | |
| 18 | <date>2006-05-10</date> | |
| 19 | </entry> | |
| 20 | <entry id="CS_2-methylpropan-2-ol"> | |
| 21 | <name xml:lang="en">2-Methylpropan-2-ol</name> | |
| 22 | <name xml:lang="fr">2-Méthylpropan-2-ol</name> | |
| 23 | <name xml:lang="tw">2-Methylpropan-2-ol 2-甲基-2-丙醇</name> | |
| 24 | <filename>2-methylpropan-2-ol</filename> | |
| 25 | <synonym xml:lang="en">tert-Butanol</synonym> | |
| 26 | <synonym xml:lang="fr">tert-Butanol</synonym> | |
| 27 | <synonym xml:lang="tw">tert-Butanol 第三丁醇</synonym> | |
| 28 | <authors>Jerome Pansanel</authors> | |
| 29 | <date>2006-05-10</date> | |
| 30 | </entry> | |
| 31 | <entry id="CS_2R_3R_4R_5S-hexane-1_2_3_4_5_6-hexol"> | |
| 32 | <name xml:lang="en">(2R,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexol</name> | |
| 33 | <name xml:lang="de">(2R,3R,4R,5S)-Hexan-1,2,3,4,5,6-hexol</name> | |
| 34 | <name xml:lang="fr">(2R,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexol</name> | |
| 35 | <name xml:lang="tw">(2R,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexol (2R,3R,4R,5S)-己-1,2,3,4,5,6-六醇)</name> | |
| 36 | <filename>2R_3R_4R_5S-hexane-1_2_3_4_5_6-hexol</filename> | |
| 37 | <synonym xml:lang="en">D-Sorbitol</synonym> | |
| 38 | <synonym xml:lang="fr">D-Sorbitol</synonym> | |
| 39 | <synonym xml:lang="tw">D-Sorbitol D-山梨醇</synonym> | |
| 40 | <authors>Jerome Pansanel</authors> | |
| 41 | <date>2006-05-10</date> | |
| 42 | </entry> | |
| 43 | <entry id="CS_2R-butan-2-ol"> | |
| 44 | <name xml:lang="en">(2R)-Butan-2-ol</name> | |
| 45 | <name xml:lang="fr">(2R)-Butan-2-ol</name> | |
| 46 | <name xml:lang="tw">(2R)-Butan-2-ol (2R)-丁醇</name> | |
| 47 | <filename>2R-butan-2-ol</filename> | |
| 48 | <authors>Jerome Pansanel</authors> | |
| 49 | <date>2006-05-10</date> | |
| 50 | </entry> | |
| 51 | <entry id="CS_2S-butan-2-ol"> | |
| 52 | <name xml:lang="en">(2S)-Butan-2-ol</name> | |
| 53 | <name xml:lang="fr">(2S)-Butan-2-ol</name> | |
| 54 | <name xml:lang="tw">(2S)-Butan-2-ol (2S)-丁醇</name> | |
| 55 | <filename>2S-butan-2-ol</filename> | |
| 56 | <authors>Jerome Pansanel</authors> | |
| 57 | <date>2006-05-10</date> | |
| 58 | </entry> | |
| 59 | <entry id="CS_2S-heptan-2-ol"> | |
| 60 | <name xml:lang="en">(2S)-Heptan-2-ol</name> | |
| 61 | <name xml:lang="fr">(2S)-Heptan-2-ol</name> | |
| 62 | <name xml:lang="tw">(2S)-Heptan-2-ol (2S)-庚-2-醇</name> | |
| 63 | <filename>2S-heptan-2-ol</filename> | |
| 64 | <authors>Jerome Pansanel</authors> | |
| 65 | <date>2006-05-10</date> | |
| 66 | </entry> | |
| 67 | <entry id="CS_2S-hexan-2-ol"> | |
| 68 | <name xml:lang="en">(2S)-Hexan-2-ol</name> | |
| 69 | <name xml:lang="fr">(2S)-Hexan-2-ol</name> | |
| 70 | <name xml:lang="tw">(2S)-Hexan-2-ol (2S)-己-2-醇</name> | |
| 71 | <filename>2S-hexan-2-ol</filename> | |
| 72 | <authors>Jerome Pansanel</authors> | |
| 73 | <date>2006-05-10</date> | |
| 74 | </entry> | |
| 75 | <entry id="CS_2S-octan-2-ol"> | |
| 76 | <name xml:lang="en">(2S)-Octan-2-ol</name> | |
| 77 | <name xml:lang="fr">(2S)-Octan-2-ol</name> | |
| 78 | <name xml:lang="tw">(2S)-Octan-2-ol (2S)-辛-2-醇</name> | |
| 79 | <filename>2S-octan-2-ol</filename> | |
| 80 | <authors>Jerome Pansanel</authors> | |
| 81 | <date>2006-05-10</date> | |
| 82 | </entry> | |
| 83 | <entry id="CS_2S-pentan-2-ol"> | |
| 84 | <name xml:lang="en">(2S)-Pentan-2-ol</name> | |
| 85 | <name xml:lang="fr">(2S)-Pentan-2-ol</name> | |
| 86 | <name xml:lang="tw">(2S)-Pentan-2-ol (2S)-戊-2-醇</name> | |
| 87 | <filename>2S-pentan-2-ol</filename> | |
| 88 | <authors>Jerome Pansanel</authors> | |
| 89 | <date>2006-05-10</date> | |
| 90 | </entry> | |
| 91 | <entry id="CS_3S-heptan-3-ol"> | |
| 92 | <name xml:lang="en">(3S)-Heptan-3-ol</name> | |
| 93 | <name xml:lang="fr">(3S)-Heptan-3-ol</name> | |
| 94 | <name xml:lang="tw">(3S)-Heptan-3-ol (2S)-庚-3-醇</name> | |
| 95 | <filename>3S-heptan-3-ol</filename> | |
| 96 | <authors>Jerome Pansanel</authors> | |
| 97 | <date>2006-05-10</date> | |
| 98 | </entry> | |
| 99 | <entry id="CS_3S-hexan-3-ol"> | |
| 100 | <name xml:lang="en">(3S)-Hexan-3-ol</name> | |
| 101 | <name xml:lang="fr">(3S)-Hexan-3-ol</name> | |
| 102 | <name xml:lang="tw">(3S)-Hexan-3-ol (3S)-己-3-醇</name> | |
| 103 | <filename>3S-hexan-3-ol</filename> | |
| 104 | <authors>Jerome Pansanel</authors> | |
| 105 | <date>2006-05-10</date> | |
| 106 | </entry> | |
| 107 | <entry id="CS_3S-octan-3-ol"> | |
| 108 | <name xml:lang="en">(3S)-Octan-3-ol</name> | |
| 109 | <name xml:lang="fr">(3S)-Octan-3-ol</name> | |
| 110 | <name xml:lang="tw">(3S)-Octan-3-ol (3S)-辛-3-醇</name> | |
| 111 | <filename>3S-octan-3-ol</filename> | |
| 112 | <authors>Jerome Pansanel</authors> | |
| 113 | <date>2006-05-10</date> | |
| 114 | </entry> | |
| 115 | <entry id="CS_4R-octan-4-ol"> | |
| 116 | <name xml:lang="en">(4R)-Octan-4-ol</name> | |
| 117 | <name xml:lang="fr">(4R)-Octan-4-ol</name> | |
| 118 | <name xml:lang="tw">(4R)-Octan-4-ol (4R)-辛-4-醇</name> | |
| 119 | <filename>4R-octan-4-ol</filename> | |
| 120 | <authors>Jerome Pansanel</authors> | |
| 121 | <date>2006-05-10</date> | |
| 122 | </entry> | |
| 123 | <entry id="CS_butan-1-ol"> | |
| 124 | <name xml:lang="en">Butan-1-ol</name> | |
| 125 | <name xml:lang="fr">Butan-1-ol</name> | |
| 126 | <name xml:lang="tw">Butan-1-ol 丁-1-醇</name> | |
| 127 | <filename>butan-1-ol</filename> | |
| 128 | <authors>Jerome Pansanel</authors> | |
| 129 | <date>2006-05-10</date> | |
| 130 | </entry> | |
| 131 | <entry id="CS_ethane-1_2-diol"> | |
| 132 | <name xml:lang="en">Ethane-1,2-diol</name> | |
| 133 | <name xml:lang="fr">Ethane-1,2-diol</name> | |
| 134 | <name xml:lang="tw">Ethane-1,2-diol 乙-1,2-二醇</name> | |
| 135 | <filename>ethane-1_2-diol</filename> | |
| 136 | <synonym xml:lang="en">Ethylene glycol</synonym> | |
| 137 | <synonym xml:lang="de">Ethylenglykol</synonym> | |
| 138 | <synonym xml:lang="fr">Éthylène glycol</synonym> | |
| 139 | <synonym xml:lang="tw">Ethylene glycol 乙二醇</synonym> | |
| 140 | <authors>Jerome Pansanel</authors> | |
| 141 | <date>2006-05-10</date> | |
| 142 | </entry> | |
| 143 | <entry id="CS_ethanol"> | |
| 144 | <name xml:lang="en">Ethanol</name> | |
| 145 | <name xml:lang="fr">Ethanol</name> | |
| 146 | <name xml:lang="tw">Ethanol 乙醇</name> | |
| 147 | <filename>ethanol</filename> | |
| 148 | <authors>Jerome Pansanel</authors> | |
| 149 | <date>2006-05-10</date> | |
| 150 | </entry> | |
| 151 | <entry id="CS_heptan-1-ol"> | |
| 152 | <name xml:lang="en">Heptan-1-ol</name> | |
| 153 | <name xml:lang="fr">Heptan-1-ol</name> | |
| 154 | <name xml:lang="tw">Heptan-1-ol 庚-1-醇</name> | |
| 155 | <filename>heptan-1-ol</filename> | |
| 156 | <authors>Jerome Pansanel</authors> | |
| 157 | <date>2006-05-10</date> | |
| 158 | </entry> | |
| 159 | <entry id="CS_heptan-4-ol"> | |
| 160 | <name xml:lang="en">Heptan-4-ol</name> | |
| 161 | <name xml:lang="fr">Heptan-4-ol</name> | |
| 162 | <name xml:lang="tw">Heptan-4-ol 庚-4-醇</name> | |
| 163 | <filename>heptan-4-ol</filename> | |
| 164 | <authors>Jerome Pansanel</authors> | |
| 165 | <date>2006-05-10</date> | |
| 166 | </entry> | |
| 167 | <entry id="CS_hexan-1-ol"> | |
| 168 | <name xml:lang="en">Hexan-1-ol</name> | |
| 169 | <name xml:lang="fr">Hexan-1-ol</name> | |
| 170 | <name xml:lang="tw">Hexan-1-ol 己-1-醇</name> | |
| 171 | <filename>hexan-1-ol</filename> | |
| 172 | <authors>Jerome Pansanel</authors> | |
| 173 | <date>2006-05-10</date> | |
| 174 | </entry> | |
| 175 | <entry id="CS_methanol"> | |
| 176 | <name xml:lang="en">Methanol</name> | |
| 177 | <name xml:lang="fr">Méthanol</name> | |
| 178 | <name xml:lang="tw">Methanol 甲醇</name> | |
| 179 | <filename>methanol</filename> | |
| 180 | <authors>Jerome Pansanel</authors> | |
| 181 | <date>2006-05-10</date> | |
| 182 | </entry> | |
| 183 | <entry id="CS_octan-1-ol"> | |
| 184 | <name xml:lang="en">Octan-1-ol</name> | |
| 185 | <name xml:lang="fr">Octan-1-ol</name> | |
| 186 | <name xml:lang="tw">Octan-1-ol 辛-1-醇</name> | |
| 187 | <filename>octan-1-ol</filename> | |
| 188 | <authors>Jerome Pansanel</authors> | |
| 189 | <date>2006-05-10</date> | |
| 190 | </entry> | |
| 191 | <entry id="CS_pentan-1-ol"> | |
| 192 | <name xml:lang="en">Pentan-1-ol</name> | |
| 193 | <name xml:lang="fr">Pentan-1-ol</name> | |
| 194 | <name xml:lang="tw">Pentan-1-ol 戊-1-醇</name> | |
| 195 | <filename>pentan-1-ol</filename> | |
| 196 | <authors>Jerome Pansanel</authors> | |
| 197 | <date>2006-05-10</date> | |
| 198 | </entry> | |
| 199 | <entry id="CS_pentan-3-ol"> | |
| 200 | <name xml:lang="en">Pentan-3-ol</name> | |
| 201 | <name xml:lang="fr">Pentan-3-ol</name> | |
| 202 | <name xml:lang="tw">Pentan-3-ol 戊-3-醇</name> | |
| 203 | <filename>pentan-3-ol</filename> | |
| 204 | <authors>Jerome Pansanel</authors> | |
| 205 | <date>2006-05-10</date> | |
| 206 | </entry> | |
| 207 | <entry id="CS_propan-1-ol"> | |
| 208 | <name xml:lang="en">Propan-1-ol</name> | |
| 209 | <name xml:lang="fr">Propan-1-ol</name> | |
| 210 | <name xml:lang="tw">Propan-1-ol 丙-1-醇</name> | |
| 211 | <filename>propan-1-ol</filename> | |
| 212 | <authors>Jerome Pansanel</authors> | |
| 213 | <date>2006-05-10</date> | |
| 214 | </entry> | |
| 215 | <entry id="CS_propan-2-ol"> | |
| 216 | <name xml:lang="en">Propan-2-ol</name> | |
| 217 | <name xml:lang="fr">Propan-2-ol</name> | |
| 218 | <name xml:lang="tw">Propan-2-ol 丙-2-醇</name> | |
| 219 | <filename>propan-2-ol</filename> | |
| 220 | <synonym xml:lang="en">Isopropanol</synonym> | |
| 221 | <synonym xml:lang="fr">Isopropanol</synonym> | |
| 222 | <synonym xml:lang="tw">Isopropanol 異丙醇</synonym> | |
| 223 | <authors>Jerome Pansanel</authors> | |
| 224 | <date>2006-05-10</date> | |
| 225 | </entry> | |
| 226 | <entry id="CS_propane-1_2_3-triol"> | |
| 227 | <name xml:lang="en">Propane-1,2,3-triol</name> | |
| 228 | <name xml:lang="fr">Propane-1,2,3-triol</name> | |
| 229 | <name xml:lang="tw">Propane-1,2,3-triol 丙-1,2,3-三醇</name> | |
| 230 | <filename>propane-1_2_3-triol</filename> | |
| 231 | <synonym xml:lang="en">Glycerol</synonym> | |
| 232 | <synonym xml:lang="de">Glycerin</synonym> | |
| 233 | <synonym xml:lang="fr">Glycérine</synonym> | |
| 234 | <synonym xml:lang="fr">Glycérol</synonym> | |
| 235 | <synonym xml:lang="tw">Glycerol 甘油</synonym> | |
| 236 | <authors>Jerome Pansanel</authors> | |
| 237 | <date>2006-05-10</date> | |
| 238 | </entry> | |
| 239 | <entry id="CS_2-methylbutan-2-ol"> | |
| 240 | <name xml:lang="en">2-Methylbutan-2-ol</name> | |
| 241 | <name xml:lang="fr">2-Méthylbutan-2-ol</name> | |
| 242 | <name xml:lang="tw">2-Methylbutan-2-ol 2-甲基-2-丁醇</name> | |
| 243 | <filename>2-methylbutan-2-ol</filename> | |
| 244 | <synonym xml:lang="en">tert-Amyl alcohol</synonym> | |
| 245 | <synonym xml:lang="de">tert-Amylalkohol</synonym> | |
| 246 | <synonym xml:lang="fr">Alcool tert-amylique</synonym> | |
| 247 | <synonym xml:lang="tw">tert-Amyl alcohol 三級戊醇</synonym> | |
| 248 | <authors>Jerome Pansanel</authors> | |
| 249 | <date>2006-07-13</date> | |
| 250 | </entry> | |
| 251 | <entry id="CS_decan-1-ol"> | |
| 252 | <name xml:lang="en">Decan-1-ol</name> | |
| 253 | <name xml:lang="fr">Décan-1-ol</name> | |
| 254 | <name xml:lang="tw">Decan-1-ol 1-癸醇</name> | |
| 255 | <filename>decan-1-ol</filename> | |
| 256 | <synonym xml:lang="en">Decyl alcohol</synonym> | |
| 257 | <synonym xml:lang="de">Decylalkohol</synonym> | |
| 258 | <synonym xml:lang="fr">Alcool décylique</synonym> | |
| 259 | <synonym xml:lang="tw">Decyl alcohol 癸醇</synonym> | |
| 260 | <authors>Jerome Pansanel</authors> | |
| 261 | <date>2006-07-13</date> | |
| 262 | </entry> | |
| 263 | <entry id="CS_nonan-1-ol"> | |
| 264 | <name xml:lang="en">Nonan-1-ol</name> | |
| 265 | <name xml:lang="fr">Nonan-1-ol</name> | |
| 266 | <name xml:lang="tw">Nonan-1-ol 1-壬醇</name> | |
| 267 | <filename>nonan-1-ol</filename> | |
| 268 | <synonym xml:lang="en">Nonyl alcohol</synonym> | |
| 269 | <synonym xml:lang="de">Nonylalkohol</synonym> | |
| 270 | <synonym xml:lang="fr">Alcohol nonylique</synonym> | |
| 271 | <synonym xml:lang="tw">Nonyl alcohol 壬醇</synonym> | |
| 272 | <authors>Jerome Pansanel</authors> | |
| 273 | <date>2006-07-13</date> | |
| 274 | </entry> | |
| 275 | <entry id="CS_2-aminoethanol"> | |
| 276 | <name xml:lang="en">2-Aminoethanol</name> | |
| 277 | <name xml:lang="fr">2-Aminoéthanol</name> | |
| 278 | <name xml:lang="tw">2-Aminoethanol 乙醇胺</name> | |
| 279 | <filename>2-aminoethanol</filename> | |
| 280 | <authors>Jerome Pansanel</authors> | |
| 281 | <date>2006-07-31</date> | |
| 282 | </entry> | |
| 283 | <entry id="CS_but-2-yne-1_4-diol"> | |
| 284 | <name xml:lang="en">But-2-yne-1,4-diol</name> | |
| 285 | <name xml:lang="fr">But-2-yne-1,4-diol</name> | |
| 286 | <name xml:lang="tw">But-2-yne-1,4-diol 丁-2-炔-1,4-二醇</name> | |
| 287 | <filename>but-2-yne-1_4-diol</filename> | |
| 288 | <authors>Jerome Pansanel</authors> | |
| 289 | <date>2006-11-09</date> | |
| 290 | </entry> | |
| 291 | <entry id="CS_cyclohexanol"> | |
| 292 | <name xml:lang="en">Cyclohexanol</name> | |
| 293 | <name xml:lang="fr">Cyclohexanol</name> | |
| 294 | <name xml:lang="tw">Cyclohexanol 環已醇</name> | |
| 295 | <filename>cyclohexanol</filename> | |
| 296 | <authors>Jerome Pansanel</authors> | |
| 297 | <date>2006-11-09</date> | |
| 298 | </entry> | |
| 299 | <entry id="CS_cyclopentanol"> | |
| 300 | <name xml:lang="en">Cyclopentanol</name> | |
| 301 | <name xml:lang="fr">Cyclopentanol</name> | |
| 302 | <name xml:lang="tw">Cyclopentanol 環戊醇</name> | |
| 303 | <filename>cyclopentanol</filename> | |
| 304 | <authors>Jerome Pansanel</authors> | |
| 305 | <date>2006-11-09</date> | |
| 306 | </entry> | |
| 307 | <entry id="CS_1_1_1_3_3_3-hexafluoropropan-2-ol"> | |
| 308 | <name xml:lang="en">1,1,1,3,3,3-Hexafluoropropan-2-ol</name> | |
| 309 | <name xml:lang="fr">1,1,1,3,3,3-Hexafluoropropan-2-ol</name> | |
| 310 | <name xml:lang="tw">1,1,1,3,3,3-Hexafluoropropan-2-ol 1,1,1,3,3,3-六氟丙-2-醇</name> | |
| 311 | <filename>1_1_1_3_3_3-hexafluoropropan-2-ol</filename> | |
| 312 | <authors>Jerome Pansanel</authors> | |
| 313 | <date>2006-11-21</date> | |
| 314 | </entry> | |
| 315 | <entry id="CS_2_2_2-trifluoroethanol"> | |
| 316 | <name xml:lang="en">2,2,2-Trifluoroethanol</name> | |
| 317 | <name xml:lang="fr">2,2,2-Trifluoroéthanol</name> | |
| 318 | <name xml:lang="tw">2,2,2-Trifluoroethanol 2,2,2-三氟乙醇</name> | |
| 319 | <filename>2_2_2-trifluoroethanol</filename> | |
| 320 | <authors>Jerome Pansanel</authors> | |
| 321 | <date>2006-11-21</date> | |
| 322 | </entry> | |
| 323 | <entry id="CS_2-thioethanol"> | |
| 324 | <name xml:lang="en">2-Thioethanol</name> | |
| 325 | <name xml:lang="fr">2-Thioéthanol</name> | |
| 326 | <name xml:lang="tw">2-Thioethanol 2-硫代乙醇</name> | |
| 327 | <filename>2-thioethanol</filename> | |
| 328 | <synonym xml:lang="en">2-Mercaptoethanol</synonym> | |
| 329 | <synonym xml:lang="fr">2-Mercaptoéthanol</synonym> | |
| 330 | <synonym xml:lang="tw">2-Mercaptoethanol 巰基乙醇</synonym> | |
| 331 | <synonym xml:lang="en">Thioglycol</synonym> | |
| 332 | <synonym xml:lang="fr">Thioglycol</synonym> | |
| 333 | <synonym xml:lang="tw">Thioglycol 硫乙二醇</synonym> | |
| 334 | <synonym xml:lang="en">Monothio ethylene glycol</synonym> | |
| 335 | <synonym xml:lang="fr">Monothio éthylène glycol</synonym> | |
| 336 | <synonym xml:lang="tw">Monothio ethylene glycol 單硫乙二醇</synonym> | |
| 337 | <authors>Jerome Pansanel</authors> | |
| 338 | <date>2006-11-21</date> | |
| 339 | </entry> | |
| 340 | <entry id="CS_Z-hex-3-en-1-ol"> | |
| 341 | <name xml:lang="en">(Z)-Hex-3-en-1-ol</name> | |
| 342 | <name xml:lang="fr">(Z)-Hex-3-en-1-ol</name> | |
| 343 | <name xml:lang="tw">(Z)-Hex-3-en-1-ol (Z)-己-3-烯-1-醇</name> | |
| 344 | <filename>Z-hex-3-en-1-ol</filename> | |
| 345 | <authors>Jerome Pansanel</authors> | |
| 346 | <date>2006-11-21</date> | |
| 347 | </entry> | |
| 348 | <entry id="CS_2S_3R-butane-1_2_3_4-tetrol"> | |
| 349 | <name xml:lang="en">(2S,3R)-Butane-1,2,3,4-tetrol</name> | |
| 350 | <name xml:lang="de">(2S,3R)-Butan-1,2,3,4-tetrol</name> | |
| 351 | <name xml:lang="fr">(2S,3R)-Butane-1,2,3,4-tétrol</name> | |
| 352 | <name xml:lang="tw">(2S,3R)-Butane-1,2,3,4-tetrol (2R,3R)-1,2,3,4-丁炔</name> | |
| 353 | <filename>2S_3R-butane-1_2_3_4-tetrol</filename> | |
| 354 | <synonym xml:lang="en">meso-Erythritol</synonym> | |
| 355 | <synonym xml:lang="fr">méso-Erythritol</synonym> | |
| 356 | <synonym xml:lang="tw">meso-Erythritol 內消旋-丁四醇</synonym> | |
| 357 | <synonym xml:lang="en">(2S,3R)-1,2,3,4-Tetrahydroxybutane</synonym> | |
| 358 | <synonym xml:lang="fr">(2S,3R)-1,2,3,4-Tétrahydroxybutane</synonym> | |
| 359 | <synonym xml:lang="de">(2S,3R)-1,2,3,4-Tetrahydroxybutan</synonym> | |
| 360 | <synonym xml:lang="tw">(2S,3R)-1,2,3,4-Tetrahydroxybutane (2S,3R)-1,2,3,4-四羥丁烷</synonym> | |
| 361 | <authors>Jerome Pansanel</authors> | |
| 362 | <date>2006-07-13</date> | |
| 363 | </entry> | |
| 364 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methanol"> | |
| 7 | <formula concise=" C 1 H 4 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH4O/c1-2/h2H,1H3"/> | |
| 9 | <name convention="IUPAC">Methanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.847537" y3="0.034736" z3="1.034527"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.350482" y3="0.006745" z3="0.060835"/> | |
| 13 | <atom id="a3" elementType="H" x3="0.635075" y3="0.892764" z3="-0.520065"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.662936" y3="-0.893380" z3="-0.482833"/> | |
| 15 | <atom id="a5" elementType="O" x3="-1.010835" y3="-0.008234" z3="0.364387"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.485195" y3="-0.032631" z3="-0.456852"/> | |
| 17 | </atomArray> | |
| 18 | <bondArray> | |
| 19 | <bond atomRefs2="a1 a2" order="1"/> | |
| 20 | <bond atomRefs2="a2 a3" order="1"/> | |
| 21 | <bond atomRefs2="a2 a4" order="1"/> | |
| 22 | <bond atomRefs2="a2 a5" order="1"/> | |
| 23 | <bond atomRefs2="a5 a6" order="1"/> | |
| 24 | </bondArray> | |
| 25 | <propertyList> | |
| 26 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 27 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">32.0419</scalar> | |
| 28 | </property> | |
| 29 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 30 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">32.0262147</scalar> | |
| 31 | </property> | |
| 32 | <property dictRef="cml:mp" title="Melting point"> | |
| 33 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-98</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:bp" title="Boiling point"> | |
| 36 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">64</scalar> | |
| 37 | </property> | |
| 38 | </propertyList> | |
| 39 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_nonan-1-ol"> | |
| 7 | <formula concise=" C 9 H 20 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3"/> | |
| 9 | <name convention="IUPAC">Nonan-1-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.749200" y3="-0.153623" z3="0.007640"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.425595" y3="0.589544" z3="-0.071247"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.248176" y3="-0.368117" z3="0.013933"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.075454" y3="0.375471" z3="-0.062994"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.252641" y3="-0.582405" z3="0.023573"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.575382" y3="0.160089" z3="-0.051072"/> | |
| 17 | <atom id="a7" elementType="C" x3="-4.748571" y3="-0.816376" z3="0.040797"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.928257" y3="0.802592" z3="-0.076078"/> | |
| 19 | <atom id="a9" elementType="C" x3="5.245802" y3="0.065035" z3="0.002322"/> | |
| 20 | <atom id="a10" elementType="O" x3="-5.995484" y3="-0.192200" z3="-0.105605"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.812476" y3="-0.902715" z3="-0.807262"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.801730" y3="-0.735792" z3="0.949754"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.373389" y3="1.170544" z3="-1.014159"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.363415" y3="1.339483" z3="0.743091"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.301273" y3="-0.950548" z3="0.955932"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.309578" y3="-1.116908" z3="-0.801468"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.129048" y3="0.956581" z3="-1.005762"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.136346" y3="1.125250" z3="0.751601"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.197902" y3="-1.165647" z3="0.965103"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.193230" y3="-1.330154" z3="-0.792938"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.634151" y3="0.740812" z3="-0.993329"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.636304" y3="0.910645" z3="0.763312"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.712935" y3="-1.386345" z3="0.990379"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.738894" y3="-1.545755" z3="-0.788194"/> | |
| 35 | <atom id="a25" elementType="H" x3="3.864563" y3="1.551412" z3="0.738469"/> | |
| 36 | <atom id="a26" elementType="H" x3="3.875496" y3="1.383884" z3="-1.018179"/> | |
| 37 | <atom id="a27" elementType="H" x3="5.354578" y3="-0.658050" z3="-0.816993"/> | |
| 38 | <atom id="a28" elementType="H" x3="5.342637" y3="-0.492712" z3="0.943354"/> | |
| 39 | <atom id="a29" elementType="H" x3="-6.064455" y3="0.467895" z3="0.573065"/> | |
| 40 | <atom id="a30" elementType="H" x3="6.094630" y3="0.758108" z3="-0.057045"/> | |
| 41 | </atomArray> | |
| 42 | <bondArray> | |
| 43 | <bond atomRefs2="a1 a2" order="1"/> | |
| 44 | <bond atomRefs2="a2 a3" order="1"/> | |
| 45 | <bond atomRefs2="a3 a4" order="1"/> | |
| 46 | <bond atomRefs2="a4 a5" order="1"/> | |
| 47 | <bond atomRefs2="a5 a6" order="1"/> | |
| 48 | <bond atomRefs2="a6 a7" order="1"/> | |
| 49 | <bond atomRefs2="a1 a8" order="1"/> | |
| 50 | <bond atomRefs2="a8 a9" order="1"/> | |
| 51 | <bond atomRefs2="a7 a10" order="1"/> | |
| 52 | <bond atomRefs2="a1 a11" order="1"/> | |
| 53 | <bond atomRefs2="a1 a12" order="1"/> | |
| 54 | <bond atomRefs2="a2 a13" order="1"/> | |
| 55 | <bond atomRefs2="a2 a14" order="1"/> | |
| 56 | <bond atomRefs2="a3 a15" order="1"/> | |
| 57 | <bond atomRefs2="a3 a16" order="1"/> | |
| 58 | <bond atomRefs2="a4 a17" order="1"/> | |
| 59 | <bond atomRefs2="a4 a18" order="1"/> | |
| 60 | <bond atomRefs2="a5 a19" order="1"/> | |
| 61 | <bond atomRefs2="a5 a20" order="1"/> | |
| 62 | <bond atomRefs2="a6 a21" order="1"/> | |
| 63 | <bond atomRefs2="a6 a22" order="1"/> | |
| 64 | <bond atomRefs2="a7 a23" order="1"/> | |
| 65 | <bond atomRefs2="a7 a24" order="1"/> | |
| 66 | <bond atomRefs2="a8 a25" order="1"/> | |
| 67 | <bond atomRefs2="a8 a26" order="1"/> | |
| 68 | <bond atomRefs2="a9 a27" order="1"/> | |
| 69 | <bond atomRefs2="a9 a28" order="1"/> | |
| 70 | <bond atomRefs2="a10 a29" order="1"/> | |
| 71 | <bond atomRefs2="a9 a30" order="1"/> | |
| 72 | </bondArray> | |
| 73 | <propertyList> | |
| 74 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 75 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">144.2545</scalar> | |
| 76 | </property> | |
| 77 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 78 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">144.1514153</scalar> | |
| 79 | </property> | |
| 80 | <property dictRef="cml:mp" title="Melting point"> | |
| 81 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">-6</scalar> | |
| 82 | </property> | |
| 83 | <property dictRef="cml:bp" title="Boiling point"> | |
| 84 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">214</scalar> | |
| 85 | </property> | |
| 86 | </propertyList> | |
| 87 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_octan-1-ol"> | |
| 7 | <formula concise=" C 8 H 18 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3"/> | |
| 9 | <name convention="IUPAC">Octan-1-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.999092" y3="0.138741" z3="2.372401"/> | |
| 12 | <atom id="a2" elementType="C" x3="4.414510" y3="0.106833" z3="1.444224"/> | |
| 13 | <atom id="a3" elementType="H" x3="4.699956" y3="0.982553" z3="0.846167"/> | |
| 14 | <atom id="a4" elementType="H" x3="4.731590" y3="-0.784820" z3="0.887088"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.930040" y3="0.086730" z3="1.730639"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.678840" y3="-0.786999" z3="2.364440"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.647573" y3="0.976939" z3="2.327287"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.115908" y3="0.045136" z3="0.447378"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.367768" y3="0.918216" z3="-0.187873"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.397253" y3="-0.846065" z3="-0.149115"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.623910" y3="0.026485" z3="0.737289"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.372761" y3="-0.846711" z3="1.372761"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.342928" y3="0.917978" z3="1.333687"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.187835" y3="-0.015846" z3="-0.547226"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.063782" y3="0.856682" z3="-1.183467"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.092463" y3="-0.907871" z3="-1.143151"/> | |
| 27 | <atom id="a17" elementType="C" x3="-1.680074" y3="-0.033640" z3="-0.257808"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.931431" y3="-0.906727" z3="0.377820"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.960363" y3="0.858371" z3="0.338241"/> | |
| 30 | <atom id="a20" elementType="C" x3="-2.488910" y3="-0.075873" z3="-1.543644"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.239420" y3="0.796392" z3="-2.180737"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.210015" y3="-0.967046" z3="-2.141113"/> | |
| 33 | <atom id="a23" elementType="C" x3="-3.984585" y3="-0.094148" z3="-1.236630"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.249953" y3="-0.978309" z3="-0.623225"/> | |
| 35 | <atom id="a25" elementType="H" x3="-4.279404" y3="0.804950" z3="-0.659417"/> | |
| 36 | <atom id="a26" elementType="O" x3="-4.671143" y3="-0.130510" z3="-2.466922"/> | |
| 37 | <atom id="a27" elementType="H" x3="-5.595247" y3="-0.141441" z3="-2.259095"/> | |
| 38 | </atomArray> | |
| 39 | <bondArray> | |
| 40 | <bond atomRefs2="a1 a2" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a2 a4" order="1"/> | |
| 43 | <bond atomRefs2="a2 a5" order="1"/> | |
| 44 | <bond atomRefs2="a5 a6" order="1"/> | |
| 45 | <bond atomRefs2="a5 a7" order="1"/> | |
| 46 | <bond atomRefs2="a5 a8" order="1"/> | |
| 47 | <bond atomRefs2="a8 a9" order="1"/> | |
| 48 | <bond atomRefs2="a8 a10" order="1"/> | |
| 49 | <bond atomRefs2="a8 a11" order="1"/> | |
| 50 | <bond atomRefs2="a11 a12" order="1"/> | |
| 51 | <bond atomRefs2="a11 a13" order="1"/> | |
| 52 | <bond atomRefs2="a11 a14" order="1"/> | |
| 53 | <bond atomRefs2="a14 a15" order="1"/> | |
| 54 | <bond atomRefs2="a14 a16" order="1"/> | |
| 55 | <bond atomRefs2="a14 a17" order="1"/> | |
| 56 | <bond atomRefs2="a17 a18" order="1"/> | |
| 57 | <bond atomRefs2="a17 a19" order="1"/> | |
| 58 | <bond atomRefs2="a17 a20" order="1"/> | |
| 59 | <bond atomRefs2="a20 a21" order="1"/> | |
| 60 | <bond atomRefs2="a20 a22" order="1"/> | |
| 61 | <bond atomRefs2="a20 a23" order="1"/> | |
| 62 | <bond atomRefs2="a23 a24" order="1"/> | |
| 63 | <bond atomRefs2="a23 a25" order="1"/> | |
| 64 | <bond atomRefs2="a23 a26" order="1"/> | |
| 65 | <bond atomRefs2="a26 a27" order="1"/> | |
| 66 | </bondArray> | |
| 67 | <propertyList> | |
| 68 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.2279</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 72 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.1357652</scalar> | |
| 73 | </property> | |
| 74 | <property dictRef="cml:mp" title="Melting point"> | |
| 75 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-15</scalar> | |
| 76 | </property> | |
| 77 | <property dictRef="cml:bp" title="Boiling point"> | |
| 78 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">195</scalar> | |
| 79 | </property> | |
| 80 | </propertyList> | |
| 81 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentan-1-ol"> | |
| 7 | <formula concise=" C 5 H 12 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3"/> | |
| 9 | <name convention="IUPAC">Pentan-1-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.876153" y3="1.127194" z3="0.087706"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.385603" y3="1.037274" z3="-0.890669"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.731972" y3="1.874675" z3="-1.509621"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.752626" y3="0.112239" z3="-1.355046"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.879196" y3="1.036921" z3="-0.761411"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.536243" y3="1.995841" z3="-0.324212"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.413259" y3="0.985350" z3="-1.765633"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.394691" y3="-0.123110" z3="0.093661"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.739697" y3="-1.082785" z3="-0.341629"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.858028" y3="-0.069787" z3="1.099533"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.118641" y3="-0.123933" z3="0.220150"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.465641" y3="0.834113" z3="0.656372"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.583681" y3="-0.176622" z3="-0.785413"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.588131" y3="-1.296606" z3="1.081977"/> | |
| 25 | <atom id="a15" elementType="O" x3="-2.973529" y3="-1.299268" z3="1.297783"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.265481" y3="-2.261612" z3="0.643304"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.178787" y3="-1.240574" z3="2.106031"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.393576" y3="-1.329312" z3="0.447119"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a2 a4" order="1"/> | |
| 34 | <bond atomRefs2="a2 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a6" order="1"/> | |
| 36 | <bond atomRefs2="a5 a7" order="1"/> | |
| 37 | <bond atomRefs2="a5 a8" order="1"/> | |
| 38 | <bond atomRefs2="a8 a9" order="1"/> | |
| 39 | <bond atomRefs2="a8 a10" order="1"/> | |
| 40 | <bond atomRefs2="a8 a11" order="1"/> | |
| 41 | <bond atomRefs2="a11 a12" order="1"/> | |
| 42 | <bond atomRefs2="a11 a13" order="1"/> | |
| 43 | <bond atomRefs2="a11 a14" order="1"/> | |
| 44 | <bond atomRefs2="a14 a15" order="1"/> | |
| 45 | <bond atomRefs2="a14 a16" order="1"/> | |
| 46 | <bond atomRefs2="a14 a17" order="1"/> | |
| 47 | <bond atomRefs2="a15 a18" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">88.1482</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">88.0888150</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:mp" title="Melting point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-78</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:bp" title="Boiling point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">137</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentan-3-ol"> | |
| 7 | <formula concise=" C 5 H 12 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Pentan-3-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.855480" y3="0.023317" z3="2.004169"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.363649" y3="0.078874" z3="1.024531"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.606566" y3="1.058039" z3="0.590314"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.821909" y3="-0.685250" z3="0.383288"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.870637" y3="-0.121225" z3="1.153952"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.658271" y3="-1.101717" z3="1.624929"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.450158" y3="0.640376" z3="1.840704"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.151571" y3="-0.020303" z3="-0.198640"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.537888" y3="0.862110" z3="-0.767908"/> | |
| 20 | <atom id="a10" elementType="O" x3="0.472143" y3="-1.186909" z3="-0.937072"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.159750" y3="-1.229763" z3="-1.648310"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.366747" y3="0.130799" z3="0.007975"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.760997" y3="-0.748692" z3="0.554952"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.563107" y3="1.003837" z3="0.659989"/> | |
| 25 | <atom id="a15" elementType="C" x3="-2.092163" y3="0.294624" z3="-1.309061"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.842005" y3="1.245995" z3="-1.796718"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.823143" y3="-0.511898" z3="-2.011306"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.180361" y3="0.267785" z3="-1.175790"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a2 a4" order="1"/> | |
| 34 | <bond atomRefs2="a2 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a6" order="1"/> | |
| 36 | <bond atomRefs2="a5 a7" order="1"/> | |
| 37 | <bond atomRefs2="a5 a8" order="1"/> | |
| 38 | <bond atomRefs2="a8 a9" order="1"/> | |
| 39 | <bond atomRefs2="a8 a10" order="1"/> | |
| 40 | <bond atomRefs2="a8 a12" order="1"/> | |
| 41 | <bond atomRefs2="a10 a11" order="1"/> | |
| 42 | <bond atomRefs2="a12 a13" order="1"/> | |
| 43 | <bond atomRefs2="a12 a14" order="1"/> | |
| 44 | <bond atomRefs2="a12 a15" order="1"/> | |
| 45 | <bond atomRefs2="a15 a16" order="1"/> | |
| 46 | <bond atomRefs2="a15 a17" order="1"/> | |
| 47 | <bond atomRefs2="a15 a18" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">88.1482</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">88.0888150</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">115</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propan-1-ol"> | |
| 7 | <formula concise=" C 3 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3"/> | |
| 9 | <name convention="IUPAC">Propan-1-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.895884" y3="0.037921" z3="1.563801"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.435537" y3="-0.008593" z3="0.568751"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.835050" y3="0.830330" z3="-0.016688"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.782305" y3="-0.934326" z3="0.090332"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.072277" y3="0.041955" z3="0.661681"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.444511" y3="-0.793136" z3="1.287636"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.392217" y3="0.966393" z3="1.182103"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.701414" y3="-0.022892" z3="-0.728343"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.355570" y3="0.822570" z3="-1.355983"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.409247" y3="-0.956946" z3="-1.248425"/> | |
| 21 | <atom id="a11" elementType="O" x3="-2.100603" y3="0.028960" z3="-0.567433"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.472938" y3="-0.012235" z3="-1.437433"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a2 a4" order="1"/> | |
| 28 | <bond atomRefs2="a2 a5" order="1"/> | |
| 29 | <bond atomRefs2="a5 a6" order="1"/> | |
| 30 | <bond atomRefs2="a5 a7" order="1"/> | |
| 31 | <bond atomRefs2="a5 a8" order="1"/> | |
| 32 | <bond atomRefs2="a8 a9" order="1"/> | |
| 33 | <bond atomRefs2="a8 a10" order="1"/> | |
| 34 | <bond atomRefs2="a8 a11" order="1"/> | |
| 35 | <bond atomRefs2="a11 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">60.0950</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">60.0575149</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-131</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">97</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propan-2-ol"> | |
| 7 | <formula concise=" C 3 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H8O/c1-3(2)4/h3-4H,1-2H3"/> | |
| 9 | <name convention="IUPAC">Propan-2-ol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.968904" y3="-0.028022" z3="1.059642"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.370384" y3="-0.060751" z3="0.140144"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.628613" y3="0.828390" z3="-0.450287"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.684746" y3="-0.942964" z3="-0.431595"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.122380" y3="-0.124966" z3="0.444378"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.342327" y3="-1.042220" z3="1.044874"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.425535" y3="1.008964" z3="1.238514"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.365612" y3="1.013059" z3="1.358342"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.939836" y3="-0.153996" z3="-0.845989"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.777551" y3="0.747262" z3="-1.452004"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.662336" y3="-1.019266" z3="-1.460930"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.017071" y3="-0.225489" z3="-0.645088"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a2 a4" order="1"/> | |
| 28 | <bond atomRefs2="a2 a5" order="1"/> | |
| 29 | <bond atomRefs2="a5 a6" order="1"/> | |
| 30 | <bond atomRefs2="a5 a7" order="1"/> | |
| 31 | <bond atomRefs2="a5 a9" order="1"/> | |
| 32 | <bond atomRefs2="a7 a8" order="1"/> | |
| 33 | <bond atomRefs2="a9 a10" order="1"/> | |
| 34 | <bond atomRefs2="a9 a11" order="1"/> | |
| 35 | <bond atomRefs2="a9 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">60.0950</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">60.0575149</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-89</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">82</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propane-1_2_3-triol"> | |
| 7 | <formula concise=" C 3 H 8 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2"/> | |
| 9 | <name convention="IUPAC">Propane-1,2,3-triol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.554696" y3="0.968039" z3="0.253681"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.231494" y3="-0.056448" z3="-0.014320"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.451865" y3="-0.217023" z3="-1.084159"/> | |
| 14 | <atom id="a4" elementType="O" x3="2.016863" y3="-1.022562" z3="0.629748"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.068860" y3="-0.780445" z3="1.545803"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.278994" y3="-0.252462" z3="0.254726"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.577017" y3="-1.298037" z3="-0.006796"/> | |
| 18 | <atom id="a8" elementType="O" x3="-0.593549" y3="-0.002759" z3="1.611661"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.299683" y3="-0.762026" z3="2.096067"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.108190" y3="0.758098" z3="-0.572748"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.668994" y3="1.770951" z3="-0.542976"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.143656" y3="0.827609" z3="-0.185111"/> | |
| 23 | <atom id="a13" elementType="O" x3="-1.115074" y3="0.455044" z3="-1.940308"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.538621" y3="-0.387979" z3="-2.045269"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a2 a4" order="1"/> | |
| 30 | <bond atomRefs2="a2 a6" order="1"/> | |
| 31 | <bond atomRefs2="a4 a5" order="1"/> | |
| 32 | <bond atomRefs2="a6 a7" order="1"/> | |
| 33 | <bond atomRefs2="a6 a8" order="1"/> | |
| 34 | <bond atomRefs2="a6 a10" order="1"/> | |
| 35 | <bond atomRefs2="a8 a9" order="1"/> | |
| 36 | <bond atomRefs2="a10 a11" order="1"/> | |
| 37 | <bond atomRefs2="a10 a12" order="1"/> | |
| 38 | <bond atomRefs2="a10 a13" order="1"/> | |
| 39 | <bond atomRefs2="a13 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">92.0938</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">92.0473441</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">19</scalar> | |
| 50 | </property> | |
| 51 | </propertyList> | |
| 52 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylpropanal"> | |
| 7 | <formula concise=" C 4 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3"/> | |
| 9 | <name convention="IUPAC">2-Methylpropanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.216286" y3="-0.171551" z3="0.687454"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.245442" y3="0.003541" z3="0.322132"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.898382" y3="-1.266687" z3="-0.190522"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.423442" y3="-2.372680" z3="-0.085362"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.409553" y3="1.107022" z3="-0.709891"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.821469" y3="-0.443738" z3="-0.187358"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.351529" y3="-0.960485" z3="1.438428"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.632501" y3="0.756403" z3="1.100950"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.813939" y3="0.284470" z3="1.243504"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.880099" y3="-1.137238" z3="-0.677834"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.464131" y3="1.263955" z3="-0.972795"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.132221" y3="0.876083" z3="-1.636754"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.019019" y3="2.060904" z3="-0.331950"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a1 a6" order="1"/> | |
| 28 | <bond atomRefs2="a1 a7" order="1"/> | |
| 29 | <bond atomRefs2="a1 a8" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a2 a5" order="1"/> | |
| 32 | <bond atomRefs2="a2 a9" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="2"/> | |
| 34 | <bond atomRefs2="a3 a10" order="1"/> | |
| 35 | <bond atomRefs2="a5 a11" order="1"/> | |
| 36 | <bond atomRefs2="a5 a12" order="1"/> | |
| 37 | <bond atomRefs2="a5 a13" order="1"/> | |
| 38 | </bondArray> | |
| 39 | <propertyList> | |
| 40 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">72.1057</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">72.0575149</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:mp" title="Melting point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-65</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:bp" title="Boiling point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">64</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-methylbutanal"> | |
| 7 | <formula concise=" C 5 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Methylbutanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.280598" y3="-0.564330" z3="0.216142"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.580738" y3="-1.210544" z3="-0.236836"/> | |
| 13 | <atom id="a3" elementType="O" x3="-1.739437" y3="-2.407578" z3="-0.280665"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.250254" y3="0.310429" z3="-0.920155"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.556431" y3="0.242484" z3="1.473134"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.395514" y3="-0.527387" z3="-0.528924"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.156306" y3="-0.237305" z3="-1.879136"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.383559" y3="1.213585" z3="-1.026937"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.693512" y3="0.710329" z3="-0.710925"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.480326" y3="-1.349561" z3="0.450443"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.827623" y3="1.291004" z3="0.212182"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.352050" y3="-0.166022" z3="-0.643078"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.909391" y3="-0.400388" z3="2.289609"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.320700" y3="1.013409" z3="1.303254"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.350936" y3="0.752565" z3="1.823830"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.055361" y3="1.329309" z3="-1.541938"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a1 a4" order="1"/> | |
| 31 | <bond atomRefs2="a1 a5" order="1"/> | |
| 32 | <bond atomRefs2="a1 a10" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="2"/> | |
| 34 | <bond atomRefs2="a2 a6" order="1"/> | |
| 35 | <bond atomRefs2="a4 a7" order="1"/> | |
| 36 | <bond atomRefs2="a4 a8" order="1"/> | |
| 37 | <bond atomRefs2="a4 a9" order="1"/> | |
| 38 | <bond atomRefs2="a5 a13" order="1"/> | |
| 39 | <bond atomRefs2="a5 a14" order="1"/> | |
| 40 | <bond atomRefs2="a5 a15" order="1"/> | |
| 41 | <bond atomRefs2="a9 a11" order="1"/> | |
| 42 | <bond atomRefs2="a9 a12" order="1"/> | |
| 43 | <bond atomRefs2="a9 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1323</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.0731649</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">91</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3-methylbutanal"> | |
| 7 | <formula concise=" C 5 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">3-Methylbutanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.471638" y3="-0.418825" z3="0.954183"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.920021" y3="-0.753921" z3="0.696197"/> | |
| 13 | <atom id="a3" elementType="O" x3="-2.411997" y3="-1.818647" z3="0.992397"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.118339" y3="0.448234" z3="-0.156432"/> | |
| 15 | <atom id="a5" elementType="H" x3="-2.539676" y3="0.028839" z3="0.227147"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.254691" y3="-0.344598" z3="-1.446120"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.470257" y3="0.995842" z3="0.271615"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.139634" y3="-1.333900" z3="1.090478"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.387684" y3="1.611494" z3="1.176876"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.183724" y3="0.188652" z3="0.486063"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.910753" y3="1.622887" z3="-0.514515"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.422258" y3="0.121388" z3="1.921711"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.569209" y3="1.311049" z3="-0.340297"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.648564" y3="0.280585" z3="-2.257894"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.715255" y3="-0.741356" z3="-1.773797"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.936408" y3="-1.197724" z3="-1.327612"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a1 a4" order="1"/> | |
| 31 | <bond atomRefs2="a1 a8" order="1"/> | |
| 32 | <bond atomRefs2="a1 a12" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="2"/> | |
| 34 | <bond atomRefs2="a2 a5" order="1"/> | |
| 35 | <bond atomRefs2="a4 a6" order="1"/> | |
| 36 | <bond atomRefs2="a4 a7" order="1"/> | |
| 37 | <bond atomRefs2="a4 a13" order="1"/> | |
| 38 | <bond atomRefs2="a6 a14" order="1"/> | |
| 39 | <bond atomRefs2="a6 a15" order="1"/> | |
| 40 | <bond atomRefs2="a6 a16" order="1"/> | |
| 41 | <bond atomRefs2="a7 a9" order="1"/> | |
| 42 | <bond atomRefs2="a7 a10" order="1"/> | |
| 43 | <bond atomRefs2="a7 a11" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1323</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.0731649</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">90</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "aldehydes") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_acetaldehyde"> | |
| 7 | <formula concise=" C 2 H 4 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H4O/c1-2-3/h2H,1H3"/> | |
| 9 | <name convention="IUPAC">Acetaldehyde</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.274537" y3="0.011339" z3="0.681716"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.607834" y3="0.035721" z3="-0.190190"/> | |
| 13 | <atom id="a3" elementType="H" x3="0.840965" y3="0.942115" z3="-0.763826"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.853753" y3="-0.829974" z3="-0.819048"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.821652" y3="-0.040476" z3="0.253032"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.112648" y3="-0.931183" z3="0.833772"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.642789" y3="0.812458" z3="0.004544"/> | |
| 18 | </atomArray> | |
| 19 | <bondArray> | |
| 20 | <bond atomRefs2="a1 a2" order="1"/> | |
| 21 | <bond atomRefs2="a2 a3" order="1"/> | |
| 22 | <bond atomRefs2="a2 a4" order="1"/> | |
| 23 | <bond atomRefs2="a2 a5" order="1"/> | |
| 24 | <bond atomRefs2="a5 a6" order="1"/> | |
| 25 | <bond atomRefs2="a5 a7" order="2"/> | |
| 26 | </bondArray> | |
| 27 | <propertyList> | |
| 28 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 29 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">44.0526</scalar> | |
| 30 | </property> | |
| 31 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 32 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">44.0262147</scalar> | |
| 33 | </property> | |
| 34 | <property dictRef="cml:mp" title="Melting point"> | |
| 35 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-125</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:bp" title="Boiling point"> | |
| 38 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">21</scalar> | |
| 39 | </property> | |
| 40 | </propertyList> | |
| 41 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butanal"> | |
| 7 | <formula concise=" C 4 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3"/> | |
| 9 | <name convention="IUPAC">Butanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.660200" y3="0.366756" z3="0.497792"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.190571" y3="0.040082" z3="0.637239"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.466643" y3="-0.145868" z3="-0.719983"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.947084" y3="-0.393787" z3="-0.571528"/> | |
| 15 | <atom id="a5" elementType="O" x3="-2.546510" y3="-1.218109" z3="-1.222438"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.135987" y3="0.481328" z3="1.480222"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.817188" y3="1.302917" z3="-0.054661"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.201836" y3="-0.423322" z3="-0.039365"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.323194" y3="0.843858" z3="1.202056"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.063359" y3="-0.878593" z3="1.243165"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.031239" y3="-0.963423" z3="-1.279004"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.333269" y3="0.763339" z3="-1.340710"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.483681" y3="0.224821" z3="0.167216"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a4 a5" order="2"/> | |
| 30 | <bond atomRefs2="a1 a6" order="1"/> | |
| 31 | <bond atomRefs2="a1 a7" order="1"/> | |
| 32 | <bond atomRefs2="a1 a8" order="1"/> | |
| 33 | <bond atomRefs2="a2 a9" order="1"/> | |
| 34 | <bond atomRefs2="a2 a10" order="1"/> | |
| 35 | <bond atomRefs2="a3 a11" order="1"/> | |
| 36 | <bond atomRefs2="a3 a12" order="1"/> | |
| 37 | <bond atomRefs2="a4 a13" order="1"/> | |
| 38 | </bondArray> | |
| 39 | <propertyList> | |
| 40 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">72.1057</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">72.0575149</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:mp" title="Melting point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-96</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:bp" title="Boiling point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">75</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_formaldehyde"> | |
| 7 | <formula concise=" C 1 H 2 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH2O/c1-2/h1H2"/> | |
| 9 | <name convention="IUPAC">Formaldehyde</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.483843" y3="-0.155908" z3="0.973460"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.013060" y3="0.000317" z3="0.001484"/> | |
| 13 | <atom id="a3" elementType="H" x3="0.683934" y3="0.185421" z3="-0.839003"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.180838" y3="-0.029830" z3="-0.135942"/> | |
| 15 | </atomArray> | |
| 16 | <bondArray> | |
| 17 | <bond atomRefs2="a1 a2" order="1"/> | |
| 18 | <bond atomRefs2="a2 a3" order="1"/> | |
| 19 | <bond atomRefs2="a2 a4" order="2"/> | |
| 20 | </bondArray> | |
| 21 | <propertyList> | |
| 22 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 23 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">30.0260</scalar> | |
| 24 | </property> | |
| 25 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 26 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">30.0105647</scalar> | |
| 27 | </property> | |
| 28 | <property dictRef="cml:bp" title="Boiling point"> | |
| 29 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-20</scalar> | |
| 30 | </property> | |
| 31 | </propertyList> | |
| 32 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_heptanal"> | |
| 7 | <formula concise=" C 7 H 14 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3"/> | |
| 9 | <name convention="IUPAC">Heptanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-1.568280" y3="-1.638159" z3="1.517468"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.611972" y3="-2.684421" z3="1.214461"/> | |
| 13 | <atom id="a3" elementType="O" x3="-2.704357" y3="-3.721519" z3="1.829547"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.983553" y3="-1.069181" z3="0.235981"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.013175" y3="0.039813" z3="0.532277"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.611093" y3="0.599741" z3="-0.748159"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.601985" y3="1.715044" z3="-0.455187"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.203748" y3="2.268451" z3="-1.727059"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.761786" y3="-2.040270" z3="2.163127"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.053241" y3="-0.836079" z3="2.110376"/> | |
| 21 | <atom id="a11" elementType="H" x3="-3.314793" y3="-2.463217" z3="0.393848"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.793646" y3="-0.684694" z3="-0.416727"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.490982" y3="-1.875397" z3="-0.343506"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.819117" y3="-0.341548" z3="1.191460"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.481170" y3="0.849780" z3="1.105892"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.194600" y3="0.975305" z3="-1.410770"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.110977" y3="-0.209073" z3="-1.318457"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.404255" y3="1.340687" z3="0.211502"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.100290" y3="2.525481" z3="0.110322"/> | |
| 30 | <atom id="a20" elementType="H" x3="2.742290" y3="1.494810" z3="-2.290463"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.917177" y3="3.074230" z3="-1.512302"/> | |
| 32 | <atom id="a22" elementType="H" x3="1.434271" y3="2.680214" z3="-2.393632"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a1 a4" order="1"/> | |
| 37 | <bond atomRefs2="a2 a3" order="2"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a5 a6" order="1"/> | |
| 40 | <bond atomRefs2="a6 a7" order="1"/> | |
| 41 | <bond atomRefs2="a7 a8" order="1"/> | |
| 42 | <bond atomRefs2="a1 a9" order="1"/> | |
| 43 | <bond atomRefs2="a1 a10" order="1"/> | |
| 44 | <bond atomRefs2="a2 a11" order="1"/> | |
| 45 | <bond atomRefs2="a4 a12" order="1"/> | |
| 46 | <bond atomRefs2="a4 a13" order="1"/> | |
| 47 | <bond atomRefs2="a5 a14" order="1"/> | |
| 48 | <bond atomRefs2="a5 a15" order="1"/> | |
| 49 | <bond atomRefs2="a6 a16" order="1"/> | |
| 50 | <bond atomRefs2="a6 a17" order="1"/> | |
| 51 | <bond atomRefs2="a7 a18" order="1"/> | |
| 52 | <bond atomRefs2="a7 a19" order="1"/> | |
| 53 | <bond atomRefs2="a8 a20" order="1"/> | |
| 54 | <bond atomRefs2="a8 a21" order="1"/> | |
| 55 | <bond atomRefs2="a8 a22" order="1"/> | |
| 56 | </bondArray> | |
| 57 | <propertyList> | |
| 58 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.1855</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1044651</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:mp" title="Melting point"> | |
| 65 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-43</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:bp" title="Boiling point"> | |
| 68 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">154</scalar> | |
| 69 | </property> | |
| 70 | </propertyList> | |
| 71 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hexanal"> | |
| 7 | <formula concise=" C 6 H 12 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3"/> | |
| 9 | <name convention="IUPAC">Hexanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-1.384401" y3="-1.202900" z3="0.999164"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.569027" y3="-2.026458" z3="0.558564"/> | |
| 13 | <atom id="a3" elementType="O" x3="-2.821876" y3="-3.116478" z3="1.016989"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.701522" y3="-0.555919" z3="-0.193700"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.751721" y3="-0.427224" z3="1.701533"/> | |
| 16 | <atom id="a6" elementType="H" x3="-3.221711" y3="-1.585947" z3="-0.213543"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.330813" y3="-1.338802" z3="-0.885173"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.433816" y3="0.036709" z3="-0.779038"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.449699" y3="0.333328" z3="0.247846"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.657505" y3="-1.808657" z3="1.576902"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.078517" y3="1.122733" z3="0.932293"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.177616" y3="-0.255748" z3="0.841547"/> | |
| 23 | <atom id="a13" elementType="C" x3="1.147298" y3="0.967349" z3="-0.945070"/> | |
| 24 | <atom id="a14" elementType="C" x3="2.291526" y3="1.854426" z3="-0.509161"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.418791" y3="1.553788" z3="-1.539648"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.519532" y3="0.177185" z3="-1.627242"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.048472" y3="1.291927" z3="0.053453"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.946672" y3="2.672631" z3="0.136989"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.794270" y3="2.308058" z3="-1.372704"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a1 a4" order="1"/> | |
| 34 | <bond atomRefs2="a1 a5" order="1"/> | |
| 35 | <bond atomRefs2="a1 a10" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="2"/> | |
| 37 | <bond atomRefs2="a2 a6" order="1"/> | |
| 38 | <bond atomRefs2="a4 a7" order="1"/> | |
| 39 | <bond atomRefs2="a4 a8" order="1"/> | |
| 40 | <bond atomRefs2="a4 a9" order="1"/> | |
| 41 | <bond atomRefs2="a9 a11" order="1"/> | |
| 42 | <bond atomRefs2="a9 a12" order="1"/> | |
| 43 | <bond atomRefs2="a9 a13" order="1"/> | |
| 44 | <bond atomRefs2="a13 a14" order="1"/> | |
| 45 | <bond atomRefs2="a13 a15" order="1"/> | |
| 46 | <bond atomRefs2="a13 a16" order="1"/> | |
| 47 | <bond atomRefs2="a14 a17" order="1"/> | |
| 48 | <bond atomRefs2="a14 a18" order="1"/> | |
| 49 | <bond atomRefs2="a14 a19" order="1"/> | |
| 50 | </bondArray> | |
| 51 | <propertyList> | |
| 52 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.1589</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.0888150</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:bp" title="Boiling point"> | |
| 59 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">130</scalar> | |
| 60 | </property> | |
| 61 | </propertyList> | |
| 62 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Aldehydes</title> | |
| 4 | <title xml:lang="de">Aldehyde</title> | |
| 5 | <title xml:lang="es">Aldehídos</title> | |
| 6 | <title xml:lang="fr">Aldéhydes</title> | |
| 7 | <title xml:lang="nl">Aldehyden</title> | |
| 8 | <title xml:lang="tw">Aldehydes 醛類</title> | |
| 9 | <entry id="CS_2-methylpropanal"> | |
| 10 | <name xml:lang="en">2-Methylpropanal</name> | |
| 11 | <name xml:lang="fr">2-Méthylpropanal</name> | |
| 12 | <name xml:lang="tw">2-Methylpropanal 2-甲基丙醛</name> | |
| 13 | <filename>2-methylpropanal</filename> | |
| 14 | <synonym xml:lang="en">Isobutyraldehyde</synonym> | |
| 15 | <synonym xml:lang="de">Isobutyraldehyd</synonym> | |
| 16 | <synonym xml:lang="fr">Aldéhyde isobutyrique</synonym> | |
| 17 | <synonym xml:lang="tw">Isobutyraldehyde 異丁醛</synonym> | |
| 18 | <authors>Jerome Pansanel</authors> | |
| 19 | <date>2006-05-10</date> | |
| 20 | </entry> | |
| 21 | <entry id="CS_2R-2-methylbutanal"> | |
| 22 | <name xml:lang="en">(2R)-2-Methylbutanal</name> | |
| 23 | <name xml:lang="fr">(2R)-2-Méthylbutanal</name> | |
| 24 | <name xml:lang="tw">(2R)-2-Methylbutanal (2R)-2-甲基丁醛</name> | |
| 25 | <filename>2R-2-methylbutanal</filename> | |
| 26 | <synonym xml:lang="en">2-Methylbutyraldehyde</synonym> | |
| 27 | <synonym xml:lang="de">2-Methylbutyraldehyd</synonym> | |
| 28 | <synonym xml:lang="fr">2-Méthylbutyraldéhyde</synonym> | |
| 29 | <synonym xml:lang="tw">2-Methylbutyraldehyde 2-甲基丁醛</synonym> | |
| 30 | <synonym xml:lang="fr">Aldéhyde 2-méthylbutyrique</synonym> | |
| 31 | <authors>Jerome Pansanel</authors> | |
| 32 | <date>2006-05-10</date> | |
| 33 | </entry> | |
| 34 | <entry id="CS_3-methylbutanal"> | |
| 35 | <name xml:lang="en">3-Methylbutanal</name> | |
| 36 | <name xml:lang="fr">3-Méthylbutanal</name> | |
| 37 | <name xml:lang="tw">3-Methylbutanal 3-甲基丁醛</name> | |
| 38 | <filename>3-methylbutanal</filename> | |
| 39 | <synonym xml:lang="en">Isovaleraldehyde</synonym> | |
| 40 | <synonym xml:lang="de">Isovaleraldehyd</synonym> | |
| 41 | <synonym xml:lang="fr">Aldéhyde isovalérique</synonym> | |
| 42 | <synonym xml:lang="tw">Isovaleraldehyde 異戊醛</synonym> | |
| 43 | <authors>Jerome Pansanel</authors> | |
| 44 | <date>2006-05-10</date> | |
| 45 | </entry> | |
| 46 | <entry id="CS_butanal"> | |
| 47 | <name xml:lang="en">Butanal</name> | |
| 48 | <name xml:lang="de">Butanal</name> | |
| 49 | <name xml:lang="fr">Butanal</name> | |
| 50 | <name xml:lang="tw">Butanal 丁醛</name> | |
| 51 | <filename>butanal</filename> | |
| 52 | <synonym xml:lang="en">n-Butyraldehyde</synonym> | |
| 53 | <synonym xml:lang="de">n-Butyraldehyd</synonym> | |
| 54 | <synonym xml:lang="fr">n-Butyraldéhyde</synonym> | |
| 55 | <synonym xml:lang="fr">Aldéhyde butyrique</synonym> | |
| 56 | <synonym xml:lang="tw">n-Butyraldehyde 正-丁醛</synonym> | |
| 57 | <authors>Jerome Pansanel</authors> | |
| 58 | <date>2006-05-10</date> | |
| 59 | </entry> | |
| 60 | <entry id="CS_acetaldehyde"> | |
| 61 | <name xml:lang="en">Acetaldehyde</name> | |
| 62 | <name xml:lang="fr">Acétaldéhyde</name> | |
| 63 | <name xml:lang="tw">Acetaldehyde 乙醛</name> | |
| 64 | <filename>acetaldehyde</filename> | |
| 65 | <synonym xml:lang="en">Ethanal</synonym> | |
| 66 | <synonym xml:lang="fr">Ethanal</synonym> | |
| 67 | <synonym xml:lang="tw">Ethanal 乙醛</synonym> | |
| 68 | <authors>Jerome Pansanel</authors> | |
| 69 | <date>2006-05-10</date> | |
| 70 | </entry> | |
| 71 | <entry id="CS_heptanal"> | |
| 72 | <name xml:lang="en">Heptanal</name> | |
| 73 | <name xml:lang="fr">Heptanal</name> | |
| 74 | <name xml:lang="tw">Heptanal 庚醛</name> | |
| 75 | <filename>heptanal</filename> | |
| 76 | <authors>Jerome Pansanel</authors> | |
| 77 | <date>2006-05-10</date> | |
| 78 | </entry> | |
| 79 | <entry id="CS_hexanal"> | |
| 80 | <name xml:lang="en">Hexanal</name> | |
| 81 | <name xml:lang="fr">Hexanal</name> | |
| 82 | <name xml:lang="tw">Hexanal 已醛</name> | |
| 83 | <filename>hexanal</filename> | |
| 84 | <authors>Jerome Pansanel</authors> | |
| 85 | <date>2006-05-10</date> | |
| 86 | </entry> | |
| 87 | <entry id="CS_formaldehyde"> | |
| 88 | <name xml:lang="en">Formaldehyde</name> | |
| 89 | <name xml:lang="fr">Formaldéhyde</name> | |
| 90 | <name xml:lang="de">Formaldehyd</name> | |
| 91 | <name xml:lang="tw">Formaldehyde 甲醛</name> | |
| 92 | <filename>formaldehyde</filename> | |
| 93 | <synonym xml:lang="en">Methanal</synonym> | |
| 94 | <synonym xml:lang="fr">Méthanal</synonym> | |
| 95 | <synonym xml:lang="tw">Methanal 甲醛</synonym> | |
| 96 | <authors>Jerome Pansanel</authors> | |
| 97 | <date>2006-05-10</date> | |
| 98 | </entry> | |
| 99 | <entry id="CS_octanal"> | |
| 100 | <name xml:lang="en">Octanal</name> | |
| 101 | <name xml:lang="fr">Octanal</name> | |
| 102 | <name xml:lang="tw">Octanal 辛醛</name> | |
| 103 | <filename>octanal</filename> | |
| 104 | <synonym xml:lang="en">Octyl aldehyde</synonym> | |
| 105 | <synonym xml:lang="de">Octylaldehyd</synonym> | |
| 106 | <synonym xml:lang="fr">Aldéhyde octylique</synonym> | |
| 107 | <synonym xml:lang="tw">Octyl aldehyde 辛醛</synonym> | |
| 108 | <authors>Jerome Pansanel</authors> | |
| 109 | <date>2006-05-10</date> | |
| 110 | </entry> | |
| 111 | <entry id="CS_pentanal"> | |
| 112 | <name xml:lang="en">Pentanal</name> | |
| 113 | <name xml:lang="fr">Pentanal</name> | |
| 114 | <name xml:lang="tw">Pentanal 戊醛</name> | |
| 115 | <filename>pentanal</filename> | |
| 116 | <synonym xml:lang="en">n-Valeraldehyde</synonym> | |
| 117 | <synonym xml:lang="de">n-Valeraldehyd</synonym> | |
| 118 | <synonym xml:lang="fr">n-Valéraldéhyde</synonym> | |
| 119 | <synonym xml:lang="fr">Aldéhyde valérique</synonym> | |
| 120 | <synonym xml:lang="tw">n-Valeraldehyde 正戊醛</synonym> | |
| 121 | <authors>Jerome Pansanel</authors> | |
| 122 | <date>2006-05-10</date> | |
| 123 | </entry> | |
| 124 | <entry id="CS_propanal"> | |
| 125 | <name xml:lang="en">Propanal</name> | |
| 126 | <name xml:lang="fr">Propanal</name> | |
| 127 | <name xml:lang="tw">Propanal 丙醛</name> | |
| 128 | <filename>propanal</filename> | |
| 129 | <synonym xml:lang="en">Proprionaldehyde</synonym> | |
| 130 | <synonym xml:lang="de">Proprionaldehyd</synonym> | |
| 131 | <synonym xml:lang="fr">Proprionaldéhyde</synonym> | |
| 132 | <synonym xml:lang="fr">Aldéhyde proprionique</synonym> | |
| 133 | <synonym xml:lang="tw">Proprionaldehyde 丙醛</synonym> | |
| 134 | <authors>Jerome Pansanel</authors> | |
| 135 | <date>2006-05-10</date> | |
| 136 | </entry> | |
| 137 | <entry id="CS_prop-2-enal"> | |
| 138 | <name xml:lang="en">Prop-2-enal</name> | |
| 139 | <name xml:lang="fr">Prop-2-enal</name> | |
| 140 | <name xml:lang="tw">Prop-2-enal 丙-2-烯醛</name> | |
| 141 | <filename>prop-2-enal</filename> | |
| 142 | <synonym xml:lang="en">Acrolein</synonym> | |
| 143 | <synonym xml:lang="fr">Acroléine</synonym> | |
| 144 | <synonym xml:lang="tw">Acrolein 丙烯醛</synonym> | |
| 145 | <authors>Jerome Pansanel</authors> | |
| 146 | <date>2006-11-21</date> | |
| 147 | </entry> | |
| 148 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_octanal"> | |
| 7 | <formula concise=" C 8 H 16 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3"/> | |
| 9 | <name convention="IUPAC">Octanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-2.689654" y3="-1.609272" z3="1.148357"/> | |
| 12 | <atom id="a2" elementType="C" x3="-4.177342" y3="-1.638245" z3="0.899678"/> | |
| 13 | <atom id="a3" elementType="O" x3="-4.826591" y3="-2.658551" z3="0.905923"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.001515" y3="-0.628136" z3="0.214720"/> | |
| 15 | <atom id="a5" elementType="H" x3="-2.527019" y3="-1.315054" z3="2.205271"/> | |
| 16 | <atom id="a6" elementType="H" x3="-4.670725" y3="-0.669437" z3="0.714686"/> | |
| 17 | <atom id="a7" elementType="H" x3="-2.164281" y3="-0.932882" z3="-0.838369"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.461210" y3="0.376736" z3="0.309147"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.511731" y3="-0.546291" z3="0.506671"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.239698" y3="-2.617419" z3="1.046999"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.348257" y3="-0.232776" z3="1.557634"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.054077" y3="-1.552810" z3="0.422498"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.183210" y3="0.420611" z3="-0.438318"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.673537" y3="0.499401" z3="-0.149667"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.272692" y3="1.427596" z3="-0.352882"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.017383" y3="0.107771" z3="-1.488983"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.840717" y3="0.821435" z3="0.897961"/> | |
| 28 | <atom id="a18" elementType="C" x3="2.372340" y3="1.455553" z3="-1.103123"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.128406" y3="-0.508839" z3="-0.225926"/> | |
| 30 | <atom id="a20" elementType="H" x3="2.203886" y3="1.133413" z3="-2.150082"/> | |
| 31 | <atom id="a21" elementType="C" x3="3.855449" y3="1.534767" z3="-0.820022"/> | |
| 32 | <atom id="a22" elementType="H" x3="1.917746" y3="2.463329" z3="-1.026054"/> | |
| 33 | <atom id="a23" elementType="H" x3="4.340116" y3="0.554654" z3="-0.921919"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.055134" y3="1.892262" z3="0.198896"/> | |
| 35 | <atom id="a25" elementType="H" x3="4.356870" y3="2.222185" z3="-1.513098"/> | |
| 36 | </atomArray> | |
| 37 | <bondArray> | |
| 38 | <bond atomRefs2="a1 a2" order="1"/> | |
| 39 | <bond atomRefs2="a1 a4" order="1"/> | |
| 40 | <bond atomRefs2="a1 a5" order="1"/> | |
| 41 | <bond atomRefs2="a1 a10" order="1"/> | |
| 42 | <bond atomRefs2="a2 a3" order="2"/> | |
| 43 | <bond atomRefs2="a2 a6" order="1"/> | |
| 44 | <bond atomRefs2="a4 a7" order="1"/> | |
| 45 | <bond atomRefs2="a4 a8" order="1"/> | |
| 46 | <bond atomRefs2="a4 a9" order="1"/> | |
| 47 | <bond atomRefs2="a9 a11" order="1"/> | |
| 48 | <bond atomRefs2="a9 a12" order="1"/> | |
| 49 | <bond atomRefs2="a9 a13" order="1"/> | |
| 50 | <bond atomRefs2="a13 a14" order="1"/> | |
| 51 | <bond atomRefs2="a13 a15" order="1"/> | |
| 52 | <bond atomRefs2="a13 a16" order="1"/> | |
| 53 | <bond atomRefs2="a14 a17" order="1"/> | |
| 54 | <bond atomRefs2="a14 a18" order="1"/> | |
| 55 | <bond atomRefs2="a14 a19" order="1"/> | |
| 56 | <bond atomRefs2="a18 a20" order="1"/> | |
| 57 | <bond atomRefs2="a18 a21" order="1"/> | |
| 58 | <bond atomRefs2="a18 a22" order="1"/> | |
| 59 | <bond atomRefs2="a21 a23" order="1"/> | |
| 60 | <bond atomRefs2="a21 a24" order="1"/> | |
| 61 | <bond atomRefs2="a21 a25" order="1"/> | |
| 62 | </bondArray> | |
| 63 | <propertyList> | |
| 64 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">128.2120</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 68 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">128.1201151</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:mp" title="Melting point"> | |
| 71 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">13</scalar> | |
| 72 | </property> | |
| 73 | <property dictRef="cml:bp" title="Boiling point"> | |
| 74 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">171</scalar> | |
| 75 | </property> | |
| 76 | </propertyList> | |
| 77 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentanal"> | |
| 7 | <formula concise=" C 5 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3"/> | |
| 9 | <name convention="IUPAC">Pentanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.952804" y3="-0.740026" z3="0.909648"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.148509" y3="-1.529061" z3="0.436974"/> | |
| 13 | <atom id="a3" elementType="O" x3="-2.471130" y3="-2.590225" z3="0.918987"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.191022" y3="-0.154422" z3="-0.266842"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.320176" y3="0.068982" z3="1.573396"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.741897" y3="-1.090206" z3="-0.382522"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.182008" y3="-0.969993" z3="-0.917934"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.871761" y3="0.447125" z3="-0.902997"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.971940" y3="0.705379" z3="0.202201"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.277952" y3="-1.356788" z3="1.536677"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.598532" y3="1.523575" z3="0.849795"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.649332" y3="0.105725" z3="0.842331"/> | |
| 23 | <atom id="a13" elementType="C" x3="1.739462" y3="1.279894" z3="-0.966867"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.158926" y3="0.489665" z3="-1.603664"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.574916" y3="1.904355" z3="-0.625806"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.100136" y3="1.906020" z3="-1.603379"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a1 a4" order="1"/> | |
| 31 | <bond atomRefs2="a1 a5" order="1"/> | |
| 32 | <bond atomRefs2="a1 a10" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="2"/> | |
| 34 | <bond atomRefs2="a2 a6" order="1"/> | |
| 35 | <bond atomRefs2="a4 a7" order="1"/> | |
| 36 | <bond atomRefs2="a4 a8" order="1"/> | |
| 37 | <bond atomRefs2="a4 a9" order="1"/> | |
| 38 | <bond atomRefs2="a9 a11" order="1"/> | |
| 39 | <bond atomRefs2="a9 a12" order="1"/> | |
| 40 | <bond atomRefs2="a9 a13" order="1"/> | |
| 41 | <bond atomRefs2="a13 a14" order="1"/> | |
| 42 | <bond atomRefs2="a13 a15" order="1"/> | |
| 43 | <bond atomRefs2="a13 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1323</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.0731649</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-92</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:bp" title="Boiling point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">102</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_prop-2-enal"> | |
| 7 | <formula concise=" C 3 H 4 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H4O/c1-2-3-4/h2-3H,1H2"/> | |
| 9 | <name convention="IUPAC">Prop-2-enal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="1.617499" y3="1.678880" z3="0.056540"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.092060" y3="0.593953" z3="0.165714"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.330105" y3="0.361657" z3="-0.178847"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.883774" y3="-0.839548" z3="-0.048785"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.671453" y3="-0.269990" z3="0.533118"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.904772" y3="1.221477" z3="-0.545022"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.339072" y3="-1.709689" z3="0.311255"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.923290" y3="-1.036740" z3="-0.293974"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="2"/> | |
| 22 | <bond atomRefs2="a2 a3" order="1"/> | |
| 23 | <bond atomRefs2="a3 a4" order="2"/> | |
| 24 | <bond atomRefs2="a2 a5" order="1"/> | |
| 25 | <bond atomRefs2="a3 a6" order="1"/> | |
| 26 | <bond atomRefs2="a4 a7" order="1"/> | |
| 27 | <bond atomRefs2="a4 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">56.0633</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">56.0262147</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-87</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">53</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propanal"> | |
| 7 | <formula concise=" C 3 H 6 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H6O/c1-2-3-4/h3H,2H2,1H3"/> | |
| 9 | <name convention="IUPAC">Propanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.632539" y3="-0.307658" z3="0.412143"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.995148" y3="-0.313113" z3="-0.482438"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.241250" y3="0.583770" z3="-1.065697"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.283736" y3="-1.183880" z3="-1.084817"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.472714" y3="-0.360364" z3="-0.127250"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.090961" y3="-0.381944" z3="-1.046535"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.709349" y3="-1.298639" z3="0.413581"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.853226" y3="0.793322" z3="0.768079"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.134414" y3="1.066616" z3="1.558622"/> | |
| 20 | <atom id="a10" elementType="O" x3="-1.892011" y3="1.401891" z3="0.654309"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a2 a3" order="1"/> | |
| 25 | <bond atomRefs2="a2 a4" order="1"/> | |
| 26 | <bond atomRefs2="a2 a5" order="1"/> | |
| 27 | <bond atomRefs2="a5 a6" order="1"/> | |
| 28 | <bond atomRefs2="a5 a7" order="1"/> | |
| 29 | <bond atomRefs2="a5 a8" order="1"/> | |
| 30 | <bond atomRefs2="a8 a9" order="1"/> | |
| 31 | <bond atomRefs2="a8 a10" order="2"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">58.0791</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">58.0418648</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-81</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:bp" title="Boiling point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">48</scalar> | |
| 45 | </property> | |
| 46 | </propertyList> | |
| 47 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1R_2S-1_2-dimethylcyclopentane"> | |
| 7 | <formula concise=" C 7 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3/t6-,7+"/> | |
| 9 | <name convention="IUPAC">(1R,2S)-1,2-Dimethylcyclopentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.168280" y3="0.602056" z3="2.400697"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.421826" y3="0.757366" z3="1.478531"/> | |
| 13 | <atom id="a3" elementType="H" x3="-0.961606" y3="1.710737" z3="1.630012"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.479401" y3="0.846916" z3="0.238140"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.691540" y3="1.913035" z3="-0.009975"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.807447" y3="0.153412" z3="0.480384"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.330443" y3="0.590660" z3="1.341459"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.675666" y3="-0.918144" z3="0.683590"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.473935" y3="0.245448" z3="-0.387757"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.363242" y3="0.213346" z3="-0.886409"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.050361" y3="1.005027" z3="-1.273822"/> | |
| 22 | <atom id="a12" elementType="C" x3="0.425366" y3="-0.328065" z3="-2.058659"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.067538" y3="0.446531" z3="-2.497888"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.072530" y3="-1.169377" z3="-1.773165"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.247166" y3="-0.689568" z3="-2.847447"/> | |
| 26 | <atom id="a16" elementType="C" x3="-1.204033" y3="-0.863141" z3="-0.194374"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.162862" y3="-1.028261" z3="-0.717539"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.680385" y3="-1.838793" z3="-0.213628"/> | |
| 29 | <atom id="a19" elementType="C" x3="-1.407160" y3="-0.386445" z3="1.241278"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.447433" y3="-0.050944" z3="1.407780"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.246076" y3="-1.211793" z3="1.958792"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a4" order="1"/> | |
| 37 | <bond atomRefs2="a2 a19" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a4 a6" order="1"/> | |
| 40 | <bond atomRefs2="a4 a10" order="1"/> | |
| 41 | <bond atomRefs2="a6 a7" order="1"/> | |
| 42 | <bond atomRefs2="a6 a8" order="1"/> | |
| 43 | <bond atomRefs2="a6 a9" order="1"/> | |
| 44 | <bond atomRefs2="a10 a11" order="1"/> | |
| 45 | <bond atomRefs2="a10 a12" order="1"/> | |
| 46 | <bond atomRefs2="a10 a16" order="1"/> | |
| 47 | <bond atomRefs2="a12 a13" order="1"/> | |
| 48 | <bond atomRefs2="a12 a14" order="1"/> | |
| 49 | <bond atomRefs2="a12 a15" order="1"/> | |
| 50 | <bond atomRefs2="a16 a17" order="1"/> | |
| 51 | <bond atomRefs2="a16 a18" order="1"/> | |
| 52 | <bond atomRefs2="a16 a19" order="1"/> | |
| 53 | <bond atomRefs2="a19 a20" order="1"/> | |
| 54 | <bond atomRefs2="a19 a21" order="1"/> | |
| 55 | </bondArray> | |
| 56 | <propertyList> | |
| 57 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">98.1861</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">98.1095504</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1R_3S-1_3-dimethylcyclopentane"> | |
| 7 | <formula concise=" C 7 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7+"/> | |
| 9 | <name convention="IUPAC">(1R,3S)-1,3-Dimethylcyclopentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.707177" y3="-0.771299" z3="2.258991"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.112579" y3="-0.732971" z3="1.328111"/> | |
| 13 | <atom id="a3" elementType="H" x3="-0.563026" y3="-1.608499" z3="1.374960"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.021242" y3="-0.804460" z3="0.094529"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.050436" y3="-0.482869" z3="0.383081"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.101074" y3="-2.200885" z3="-0.486508"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.510636" y3="-2.911410" z3="0.242978"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.114511" y3="-2.576534" z3="-0.791326"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.748189" y3="-2.224383" z3="-1.372750"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.447885" y3="0.206714" z3="-0.901008"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.231450" y3="0.635599" z3="-1.550960"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.276240" y3="-0.279518" z3="-1.584447"/> | |
| 23 | <atom id="a13" elementType="C" x3="-0.239895" y3="1.278038" z3="-0.051835"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.507960" y3="2.062882" z3="0.214167"/> | |
| 25 | <atom id="a15" elementType="C" x3="-1.390597" y3="1.939725" z3="-0.781003"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.163689" y3="1.215495" z3="-1.072789"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.873894" y3="2.699021" z3="-0.152803"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.045426" y3="2.436594" z3="-1.696824"/> | |
| 29 | <atom id="a19" elementType="C" x3="-0.688999" y3="0.563084" z3="1.228137"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.536324" y3="1.205119" z3="2.114717"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.775051" y3="0.350555" z3="1.202586"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a4" order="1"/> | |
| 37 | <bond atomRefs2="a2 a19" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a4 a6" order="1"/> | |
| 40 | <bond atomRefs2="a4 a10" order="1"/> | |
| 41 | <bond atomRefs2="a6 a7" order="1"/> | |
| 42 | <bond atomRefs2="a6 a8" order="1"/> | |
| 43 | <bond atomRefs2="a6 a9" order="1"/> | |
| 44 | <bond atomRefs2="a10 a11" order="1"/> | |
| 45 | <bond atomRefs2="a10 a12" order="1"/> | |
| 46 | <bond atomRefs2="a10 a13" order="1"/> | |
| 47 | <bond atomRefs2="a13 a14" order="1"/> | |
| 48 | <bond atomRefs2="a13 a15" order="1"/> | |
| 49 | <bond atomRefs2="a13 a19" order="1"/> | |
| 50 | <bond atomRefs2="a15 a16" order="1"/> | |
| 51 | <bond atomRefs2="a15 a17" order="1"/> | |
| 52 | <bond atomRefs2="a15 a18" order="1"/> | |
| 53 | <bond atomRefs2="a19 a20" order="1"/> | |
| 54 | <bond atomRefs2="a19 a21" order="1"/> | |
| 55 | </bondArray> | |
| 56 | <propertyList> | |
| 57 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">98.1861</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">98.1095504</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:bp" title="Boiling point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">91</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1S_2S-1-ethyl-2-methylcyclopentane"> | |
| 7 | <formula concise=" C 8 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16/c1-3-8-6-4-5-7(8)2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(1S,2S)-1-Ethyl-2-methylcyclopentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.273621" y3="1.879797" z3="0.281083"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.893848" y3="0.492338" z3="0.348999"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.727471" y3="-0.496989" z3="0.256434"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.432468" y3="0.254410" z3="-0.434393"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.000861" y3="1.724821" z3="-0.541139"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.120553" y3="-1.757639" z3="-0.489083"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.753015" y3="0.123139" z3="0.322588"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.314303" y3="-1.280613" z3="0.280428"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.964043" y3="2.621258" z3="-0.159261"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.040193" y3="2.253450" z3="1.296217"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.481793" y3="0.345413" z3="1.272712"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.606174" y3="0.341728" z3="-0.485537"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.415821" y3="-0.784718" z3="1.290187"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.584046" y3="-0.157684" z3="-1.461394"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.787993" y3="2.419244" z3="-0.195909"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.185787" y3="1.991351" z3="-1.598737"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.953214" y3="-2.269106" z3="0.010730"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.437420" y3="-1.545587" z3="-1.519590"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.280483" y3="-2.463662" z3="-0.543489"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.492067" y3="0.824646" z3="-0.115128"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.621891" y3="0.448885" z3="1.374136"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.289328" y3="-1.332552" z3="0.781563"/> | |
| 33 | <atom id="a23" elementType="H" x3="-1.651216" y3="-2.001021" z3="0.779628"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.454956" y3="-1.630909" z3="-0.751045"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a1" order="1"/> | |
| 42 | <bond atomRefs2="a3 a6" order="1"/> | |
| 43 | <bond atomRefs2="a4 a7" order="1"/> | |
| 44 | <bond atomRefs2="a7 a8" order="1"/> | |
| 45 | <bond atomRefs2="a1 a9" order="1"/> | |
| 46 | <bond atomRefs2="a1 a10" order="1"/> | |
| 47 | <bond atomRefs2="a2 a11" order="1"/> | |
| 48 | <bond atomRefs2="a2 a12" order="1"/> | |
| 49 | <bond atomRefs2="a3 a13" order="1"/> | |
| 50 | <bond atomRefs2="a4 a14" order="1"/> | |
| 51 | <bond atomRefs2="a5 a15" order="1"/> | |
| 52 | <bond atomRefs2="a5 a16" order="1"/> | |
| 53 | <bond atomRefs2="a6 a17" order="1"/> | |
| 54 | <bond atomRefs2="a6 a18" order="1"/> | |
| 55 | <bond atomRefs2="a6 a19" order="1"/> | |
| 56 | <bond atomRefs2="a7 a20" order="1"/> | |
| 57 | <bond atomRefs2="a7 a21" order="1"/> | |
| 58 | <bond atomRefs2="a8 a22" order="1"/> | |
| 59 | <bond atomRefs2="a8 a23" order="1"/> | |
| 60 | <bond atomRefs2="a8 a24" order="1"/> | |
| 61 | </bondArray> | |
| 62 | <propertyList> | |
| 63 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.2126</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.1252005</scalar> | |
| 68 | </property> | |
| 69 | </propertyList> | |
| 70 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylbutane"> | |
| 7 | <formula concise=" C 5 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3"/> | |
| 9 | <name convention="IUPAC">2-Methylbutane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.433024" y3="-0.102424" z3="1.113399"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.891269" y3="-0.150376" z3="0.159769"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.197200" y3="0.720142" z3="-0.435993"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.236092" y3="-1.048339" z3="-0.369539"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.386991" y3="-0.175278" z3="0.380839"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.130073" y3="-1.097644" z3="0.957772"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.039320" y3="1.036547" z3="1.193553"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.455727" y3="1.053334" z3="2.173236"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.212073" y3="1.975619" z3="0.682117"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.123458" y3="1.039455" z3="1.370904"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.343254" y3="-0.227198" z3="-0.962606"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.268808" y3="0.756970" z3="-1.466963"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.170854" y3="-0.944631" z3="-1.633447"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.794140" y3="-0.628737" z3="-0.818372"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.896818" y3="-1.626155" z3="-0.370270"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.350352" y3="0.072728" z3="-0.180952"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.297154" y3="-0.654013" z3="-1.793449"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a2 a4" order="1"/> | |
| 33 | <bond atomRefs2="a2 a5" order="1"/> | |
| 34 | <bond atomRefs2="a5 a6" order="1"/> | |
| 35 | <bond atomRefs2="a5 a7" order="1"/> | |
| 36 | <bond atomRefs2="a5 a11" order="1"/> | |
| 37 | <bond atomRefs2="a7 a8" order="1"/> | |
| 38 | <bond atomRefs2="a7 a9" order="1"/> | |
| 39 | <bond atomRefs2="a7 a10" order="1"/> | |
| 40 | <bond atomRefs2="a11 a12" order="1"/> | |
| 41 | <bond atomRefs2="a11 a13" order="1"/> | |
| 42 | <bond atomRefs2="a11 a14" order="1"/> | |
| 43 | <bond atomRefs2="a14 a15" order="1"/> | |
| 44 | <bond atomRefs2="a14 a16" order="1"/> | |
| 45 | <bond atomRefs2="a14 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">72.1488</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">72.0939004</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:bp" title="Boiling point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">30</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylheptane"> | |
| 7 | <formula concise=" C 8 H 18 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3"/> | |
| 9 | <name convention="IUPAC">2-Methylheptane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.491364" y3="-0.220712" z3="2.108179"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.915487" y3="-0.096871" z3="1.182274"/> | |
| 13 | <atom id="a3" elementType="H" x3="4.133022" y3="0.906365" z3="0.792118"/> | |
| 14 | <atom id="a4" elementType="H" x3="4.305169" y3="-0.820560" z3="0.453991"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.436018" y3="-0.292220" z3="1.425312"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.252494" y3="-1.298107" z3="1.852788"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.080035" y3="0.425005" z3="2.191519"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.633727" y3="-0.120185" z3="0.145442"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.820462" y3="0.884697" z3="-0.284287"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.985076" y3="-0.840113" z3="-0.620922"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.147787" y3="-0.312885" z3="0.393387"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.037439" y3="-1.311147" z3="0.838144"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.222849" y3="0.420847" z3="1.146213"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.658069" y3="-0.156118" z3="-0.886836"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.382061" y3="0.788083" z3="-1.398923"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.401620" y3="-0.967335" z3="-1.597017"/> | |
| 27 | <atom id="a17" elementType="C" x3="-2.161778" y3="-0.168779" z3="-0.605775"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.401267" y3="-1.091504" z3="-0.021873"/> | |
| 29 | <atom id="a19" elementType="C" x3="-2.561188" y3="1.042737" z3="0.221605"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.904235" y3="1.137482" z3="1.102570"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.474463" y3="1.973990" z3="-0.353695"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.596588" y3="0.967058" z3="0.575034"/> | |
| 33 | <atom id="a23" elementType="C" x3="-2.943935" y3="-0.205260" z3="-1.907504"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.721009" y3="0.665782" z3="-2.538566"/> | |
| 35 | <atom id="a25" elementType="H" x3="-2.708564" y3="-1.103623" z3="-2.492968"/> | |
| 36 | <atom id="a26" elementType="H" x3="-4.025573" y3="-0.206628" z3="-1.720211"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a2 a4" order="1"/> | |
| 42 | <bond atomRefs2="a2 a5" order="1"/> | |
| 43 | <bond atomRefs2="a5 a6" order="1"/> | |
| 44 | <bond atomRefs2="a5 a7" order="1"/> | |
| 45 | <bond atomRefs2="a5 a8" order="1"/> | |
| 46 | <bond atomRefs2="a8 a9" order="1"/> | |
| 47 | <bond atomRefs2="a8 a10" order="1"/> | |
| 48 | <bond atomRefs2="a8 a11" order="1"/> | |
| 49 | <bond atomRefs2="a11 a12" order="1"/> | |
| 50 | <bond atomRefs2="a11 a13" order="1"/> | |
| 51 | <bond atomRefs2="a11 a14" order="1"/> | |
| 52 | <bond atomRefs2="a14 a15" order="1"/> | |
| 53 | <bond atomRefs2="a14 a16" order="1"/> | |
| 54 | <bond atomRefs2="a14 a17" order="1"/> | |
| 55 | <bond atomRefs2="a17 a18" order="1"/> | |
| 56 | <bond atomRefs2="a17 a19" order="1"/> | |
| 57 | <bond atomRefs2="a17 a23" order="1"/> | |
| 58 | <bond atomRefs2="a19 a20" order="1"/> | |
| 59 | <bond atomRefs2="a19 a21" order="1"/> | |
| 60 | <bond atomRefs2="a19 a22" order="1"/> | |
| 61 | <bond atomRefs2="a23 a24" order="1"/> | |
| 62 | <bond atomRefs2="a23 a25" order="1"/> | |
| 63 | <bond atomRefs2="a23 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.2285</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1408506</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:bp" title="Boiling point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">116</scalar> | |
| 74 | </property> | |
| 75 | </propertyList> | |
| 76 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylhexane"> | |
| 7 | <formula concise=" C 7 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3"/> | |
| 9 | <name convention="IUPAC">2-Methylhexane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.395695" y3="-3.204755" z3="0.929418"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.528115" y3="-2.880414" z3="0.432873"/> | |
| 13 | <atom id="a3" elementType="H" x3="-0.852067" y3="-3.695048" z3="-0.227675"/> | |
| 14 | <atom id="a4" elementType="H" x3="-1.295346" y3="-2.763133" z3="1.210184"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.318640" y3="-1.593056" z3="-0.345891"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.490692" y3="-1.760997" z3="-1.098553"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.589866" y3="-1.204344" z3="-1.083951"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.831028" y3="-1.921026" z3="-1.878224"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.453805" y3="-1.155607" z3="-0.407908"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.475284" y3="-0.208452" z3="-1.544121"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.124177" y3="-0.468201" z3="0.591661"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.694555" y3="-0.229586" z3="1.300649"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.971259" y3="-0.812470" z3="1.217891"/> | |
| 24 | <atom id="a14" elementType="C" x3="0.524472" y3="0.776868" z3="-0.184416"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.422826" y3="0.568844" z3="-0.799395"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.282180" y3="1.024845" z3="-0.912509"/> | |
| 27 | <atom id="a17" elementType="C" x3="0.788037" y3="1.953133" z3="0.740127"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.117857" y3="2.172487" z3="1.339775"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.572452" y3="1.684006" z3="1.475234"/> | |
| 30 | <atom id="a20" elementType="C" x3="1.204196" y3="3.183175" z3="-0.034371"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.429345" y3="3.492999" z3="-0.748174"/> | |
| 32 | <atom id="a22" elementType="H" x3="1.391528" y3="4.031866" z3="0.635692"/> | |
| 33 | <atom id="a23" elementType="H" x3="2.124066" y3="3.008868" z3="-0.608315"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="1"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a2 a4" order="1"/> | |
| 39 | <bond atomRefs2="a2 a5" order="1"/> | |
| 40 | <bond atomRefs2="a5 a6" order="1"/> | |
| 41 | <bond atomRefs2="a5 a7" order="1"/> | |
| 42 | <bond atomRefs2="a5 a11" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="1"/> | |
| 44 | <bond atomRefs2="a7 a9" order="1"/> | |
| 45 | <bond atomRefs2="a7 a10" order="1"/> | |
| 46 | <bond atomRefs2="a11 a12" order="1"/> | |
| 47 | <bond atomRefs2="a11 a13" order="1"/> | |
| 48 | <bond atomRefs2="a11 a14" order="1"/> | |
| 49 | <bond atomRefs2="a14 a15" order="1"/> | |
| 50 | <bond atomRefs2="a14 a16" order="1"/> | |
| 51 | <bond atomRefs2="a14 a17" order="1"/> | |
| 52 | <bond atomRefs2="a17 a18" order="1"/> | |
| 53 | <bond atomRefs2="a17 a19" order="1"/> | |
| 54 | <bond atomRefs2="a17 a20" order="1"/> | |
| 55 | <bond atomRefs2="a20 a21" order="1"/> | |
| 56 | <bond atomRefs2="a20 a22" order="1"/> | |
| 57 | <bond atomRefs2="a20 a23" order="1"/> | |
| 58 | </bondArray> | |
| 59 | <propertyList> | |
| 60 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.2019</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.1252005</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:mp" title="Melting point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-118</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:bp" title="Boiling point"> | |
| 70 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">90</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylpentane"> | |
| 7 | <formula concise=" C 6 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3"/> | |
| 9 | <name convention="IUPAC">2-Methylpentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.977314" y3="-0.228884" z3="1.238907"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.362362" y3="-0.217098" z3="0.329727"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.641580" y3="0.676860" z3="-0.244286"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.642048" y3="-1.092932" z3="-0.270160"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.881581" y3="-0.225055" z3="0.668722"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.648661" y3="-1.169518" z3="1.219580"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.533898" y3="0.953655" z3="1.564082"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.000147" y3="0.861711" z3="2.552485"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.864610" y3="1.905934" z3="1.128667"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.558229" y3="1.017517" z3="1.704826"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.041161" y3="-0.195659" z3="-0.609000"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.195257" y3="0.767953" z3="-1.135750"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.393769" y3="-0.978694" z3="-1.309398"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.436649" y3="-0.395929" z3="-0.309244"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.604416" y3="-1.411344" z3="0.100971"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.737316" y3="0.305570" z3="0.502494"/> | |
| 27 | <atom id="a17" elementType="C" x3="-2.290361" y3="-0.185266" z3="-1.537738"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.185534" y3="0.832973" z3="-1.935555"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.016378" y3="-0.879182" z3="-2.343495"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.353498" y3="-0.342613" z3="-1.315836"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a4" order="1"/> | |
| 36 | <bond atomRefs2="a2 a5" order="1"/> | |
| 37 | <bond atomRefs2="a5 a6" order="1"/> | |
| 38 | <bond atomRefs2="a5 a7" order="1"/> | |
| 39 | <bond atomRefs2="a5 a11" order="1"/> | |
| 40 | <bond atomRefs2="a7 a8" order="1"/> | |
| 41 | <bond atomRefs2="a7 a9" order="1"/> | |
| 42 | <bond atomRefs2="a7 a10" order="1"/> | |
| 43 | <bond atomRefs2="a11 a12" order="1"/> | |
| 44 | <bond atomRefs2="a11 a13" order="1"/> | |
| 45 | <bond atomRefs2="a11 a14" order="1"/> | |
| 46 | <bond atomRefs2="a14 a15" order="1"/> | |
| 47 | <bond atomRefs2="a14 a16" order="1"/> | |
| 48 | <bond atomRefs2="a14 a17" order="1"/> | |
| 49 | <bond atomRefs2="a17 a18" order="1"/> | |
| 50 | <bond atomRefs2="a17 a19" order="1"/> | |
| 51 | <bond atomRefs2="a17 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1754</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.1095504</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:mp" title="Melting point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-154</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:bp" title="Boiling point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">61</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylpropane"> | |
| 7 | <formula concise=" C 4 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10/c1-4(2)3/h4H,1-3H3"/> | |
| 9 | <name convention="IUPAC">2-Methylpropane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.023313" y3="-0.365417" z3="0.755709"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.412552" y3="-0.255752" z3="-0.149765"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.655894" y3="0.718785" z3="-0.594222"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.731698" y3="-1.029360" z3="-0.860146"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.069418" y3="-0.371904" z3="0.165322"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.257277" y3="-1.378489" z3="0.612506"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.483849" y3="0.686446" z3="1.173871"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.088302" y3="0.595567" z3="2.106290"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.319920" y3="1.700652" z3="0.785305"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.548119" y3="0.600503" z3="1.428681"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.894849" y3="-0.249347" z3="-1.104543"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.748201" y3="0.725349" z3="-1.589249"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.622710" y3="-1.023011" z3="-1.834159"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.967418" y3="-0.354023" z3="-0.895598"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a2 a4" order="1"/> | |
| 30 | <bond atomRefs2="a2 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="1"/> | |
| 32 | <bond atomRefs2="a5 a7" order="1"/> | |
| 33 | <bond atomRefs2="a5 a11" order="1"/> | |
| 34 | <bond atomRefs2="a7 a8" order="1"/> | |
| 35 | <bond atomRefs2="a7 a9" order="1"/> | |
| 36 | <bond atomRefs2="a7 a10" order="1"/> | |
| 37 | <bond atomRefs2="a11 a12" order="1"/> | |
| 38 | <bond atomRefs2="a11 a13" order="1"/> | |
| 39 | <bond atomRefs2="a11 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">58.1222</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">58.0782503</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-160</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:bp" title="Boiling point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-12</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_3-dimethylbutane"> | |
| 7 | <formula concise=" C 6 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3"/> | |
| 9 | <name convention="IUPAC">2,3-Dimethylbutane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.437765" y3="-0.318257" z3="1.341022"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.881335" y3="0.023055" z3="0.459542"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.154067" y3="1.072175" z3="0.281812"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.232980" y3="-0.555692" z3="-0.410231"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.381628" y3="-0.143373" z3="0.653832"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.173138" y3="-1.202283" z3="0.944936"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.088934" y3="0.772458" z3="1.773834"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.343086" y3="0.477396" z3="2.737927"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.194607" y3="1.817656" z3="1.590091"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.186714" y3="0.745851" z3="1.870296"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.381498" y3="0.143409" z3="-0.653870"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.172640" y3="1.202130" z3="-0.945382"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.088724" y3="-0.772875" z3="-1.773612"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.186480" y3="-0.746244" z3="-1.870383"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.194652" y3="-1.818034" z3="-1.589407"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.343465" y3="-0.478353" z3="-2.737775"/> | |
| 27 | <atom id="a17" elementType="C" x3="-1.881252" y3="-0.022564" z3="-0.459608"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.154119" y3="-1.071554" z3="-0.281402"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.233047" y3="0.556770" z3="0.409748"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.437495" y3="0.318329" z3="-1.341375"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a4" order="1"/> | |
| 36 | <bond atomRefs2="a2 a5" order="1"/> | |
| 37 | <bond atomRefs2="a5 a6" order="1"/> | |
| 38 | <bond atomRefs2="a5 a7" order="1"/> | |
| 39 | <bond atomRefs2="a5 a11" order="1"/> | |
| 40 | <bond atomRefs2="a7 a8" order="1"/> | |
| 41 | <bond atomRefs2="a7 a9" order="1"/> | |
| 42 | <bond atomRefs2="a7 a10" order="1"/> | |
| 43 | <bond atomRefs2="a11 a12" order="1"/> | |
| 44 | <bond atomRefs2="a11 a13" order="1"/> | |
| 45 | <bond atomRefs2="a11 a17" order="1"/> | |
| 46 | <bond atomRefs2="a13 a14" order="1"/> | |
| 47 | <bond atomRefs2="a13 a15" order="1"/> | |
| 48 | <bond atomRefs2="a13 a16" order="1"/> | |
| 49 | <bond atomRefs2="a17 a18" order="1"/> | |
| 50 | <bond atomRefs2="a17 a19" order="1"/> | |
| 51 | <bond atomRefs2="a17 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1754</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.1095504</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:mp" title="Melting point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-129</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:bp" title="Boiling point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">58</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_3_4-trimethylpentane"> | |
| 7 | <formula concise=" C 8 H 18 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3"/> | |
| 9 | <name convention="IUPAC">2,3,4-Trimethylpentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.021730" y3="0.306562" z3="1.070085"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.507423" y3="0.448381" z3="1.144093"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.096090" y3="0.466542" z3="-0.274187"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.123469" y3="-0.901379" z3="-0.956891"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.253935" y3="-0.830410" z3="-2.426559"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.456613" y3="0.124634" z3="2.060706"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.494085" y3="1.210125" z3="0.662030"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.304700" y3="-0.535770" z3="0.417142"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.156100" y3="1.693012" z3="1.941124"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.088215" y3="-0.454071" z3="1.667933"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.454279" y3="1.233734" z3="-0.874848"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.569671" y3="0.842847" z3="-0.272756"/> | |
| 23 | <atom id="a13" elementType="C" x3="-0.640710" y3="-2.015481" z3="-0.259847"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.220589" y3="-1.132885" z3="-0.873803"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.217861" y3="-1.819619" z3="-2.899101"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.420684" y3="-0.168799" z3="-2.984664"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.276985" y3="-0.434326" z3="-2.545377"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.918035" y3="1.745030" z3="2.163811"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.425499" y3="2.609549" z3="1.399037"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.688981" y3="1.708704" z3="2.901168"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.138780" y3="0.278004" z3="0.477951"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.016862" y3="0.628077" z3="-1.258464"/> | |
| 33 | <atom id="a23" elementType="H" x3="-1.716310" y3="1.910548" z3="-0.065165"/> | |
| 34 | <atom id="a24" elementType="H" x3="-0.308865" y3="-3.003792" z3="-0.600885"/> | |
| 35 | <atom id="a25" elementType="H" x3="-1.721527" y3="-1.949018" z3="-0.443651"/> | |
| 36 | <atom id="a26" elementType="H" x3="-0.486738" y3="-1.960201" z3="0.831119"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a3 a4" order="1"/> | |
| 42 | <bond atomRefs2="a4 a5" order="1"/> | |
| 43 | <bond atomRefs2="a1 a6" order="1"/> | |
| 44 | <bond atomRefs2="a1 a7" order="1"/> | |
| 45 | <bond atomRefs2="a1 a8" order="1"/> | |
| 46 | <bond atomRefs2="a2 a9" order="1"/> | |
| 47 | <bond atomRefs2="a2 a10" order="1"/> | |
| 48 | <bond atomRefs2="a3 a11" order="1"/> | |
| 49 | <bond atomRefs2="a3 a12" order="1"/> | |
| 50 | <bond atomRefs2="a4 a13" order="1"/> | |
| 51 | <bond atomRefs2="a4 a14" order="1"/> | |
| 52 | <bond atomRefs2="a5 a15" order="1"/> | |
| 53 | <bond atomRefs2="a5 a16" order="1"/> | |
| 54 | <bond atomRefs2="a5 a17" order="1"/> | |
| 55 | <bond atomRefs2="a9 a18" order="1"/> | |
| 56 | <bond atomRefs2="a9 a19" order="1"/> | |
| 57 | <bond atomRefs2="a9 a20" order="1"/> | |
| 58 | <bond atomRefs2="a12 a21" order="1"/> | |
| 59 | <bond atomRefs2="a12 a22" order="1"/> | |
| 60 | <bond atomRefs2="a12 a23" order="1"/> | |
| 61 | <bond atomRefs2="a13 a24" order="1"/> | |
| 62 | <bond atomRefs2="a13 a25" order="1"/> | |
| 63 | <bond atomRefs2="a13 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.2285</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1408506</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:mp" title="Melting point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-110</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:bp" title="Boiling point"> | |
| 76 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">113</scalar> | |
| 77 | </property> | |
| 78 | </propertyList> | |
| 79 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3-ethylhexane"> | |
| 7 | <formula concise=" C 8 H 18 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3"/> | |
| 9 | <name convention="IUPAC">3-Ethylhexane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.272583" y3="-0.326872" z3="2.081837"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.659755" y3="-0.446865" z3="1.179628"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.201292" y3="0.025049" z3="0.348945"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.602586" y3="-1.525571" z3="0.959364"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.285807" y3="0.156421" z3="1.367016"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.795956" y3="-0.286051" z3="2.257642"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.398401" y3="1.235408" z3="1.600207"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.385094" y3="-0.011115" z3="0.137694"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.010675" y3="0.101146" z3="-0.782794"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.296824" y3="-1.383708" z3="0.102862"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.645927" y3="-1.660384" z3="1.117540"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.219062" y3="-1.307664" z3="-0.518771"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.586959" y3="-2.473923" z3="-0.458355"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.878768" y3="-2.266430" z3="-1.496516"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.516144" y3="-2.583716" z3="0.124723"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.074874" y3="-3.444281" z3="-0.448438"/> | |
| 27 | <atom id="a17" elementType="C" x3="-0.673813" y3="1.097730" z3="0.133523"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.362440" y3="0.958783" z3="0.991311"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.188154" y3="2.081396" z3="0.296332"/> | |
| 30 | <atom id="a20" elementType="C" x3="-1.462699" y3="1.131769" z3="-1.166186"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.782939" y3="1.339512" z3="-2.015976"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.883318" y3="0.119166" z3="-1.361357"/> | |
| 33 | <atom id="a23" elementType="C" x3="-2.567543" y3="2.161667" z3="-1.120922"/> | |
| 34 | <atom id="a24" elementType="H" x3="-3.285780" y3="1.951550" z3="-0.317202"/> | |
| 35 | <atom id="a25" elementType="H" x3="-2.172070" y3="3.171501" z3="-0.948214"/> | |
| 36 | <atom id="a26" elementType="H" x3="-3.128326" y3="2.185481" z3="-2.063893"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a2 a4" order="1"/> | |
| 42 | <bond atomRefs2="a2 a5" order="1"/> | |
| 43 | <bond atomRefs2="a5 a6" order="1"/> | |
| 44 | <bond atomRefs2="a5 a7" order="1"/> | |
| 45 | <bond atomRefs2="a5 a8" order="1"/> | |
| 46 | <bond atomRefs2="a8 a9" order="1"/> | |
| 47 | <bond atomRefs2="a8 a10" order="1"/> | |
| 48 | <bond atomRefs2="a8 a17" order="1"/> | |
| 49 | <bond atomRefs2="a10 a11" order="1"/> | |
| 50 | <bond atomRefs2="a10 a12" order="1"/> | |
| 51 | <bond atomRefs2="a10 a13" order="1"/> | |
| 52 | <bond atomRefs2="a13 a14" order="1"/> | |
| 53 | <bond atomRefs2="a13 a15" order="1"/> | |
| 54 | <bond atomRefs2="a13 a16" order="1"/> | |
| 55 | <bond atomRefs2="a17 a18" order="1"/> | |
| 56 | <bond atomRefs2="a17 a19" order="1"/> | |
| 57 | <bond atomRefs2="a17 a20" order="1"/> | |
| 58 | <bond atomRefs2="a20 a21" order="1"/> | |
| 59 | <bond atomRefs2="a20 a22" order="1"/> | |
| 60 | <bond atomRefs2="a20 a23" order="1"/> | |
| 61 | <bond atomRefs2="a23 a24" order="1"/> | |
| 62 | <bond atomRefs2="a23 a25" order="1"/> | |
| 63 | <bond atomRefs2="a23 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.2285</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1408506</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3-ethylpentane"> | |
| 7 | <formula concise=" C 7 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3"/> | |
| 9 | <name convention="IUPAC">3-Ethylpentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.696553" y3="-0.292458" z3="2.160904"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.223120" y3="-0.224899" z3="1.174339"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.795908" y3="0.499003" z3="0.580411"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.323203" y3="-1.206395" z3="0.680005"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.765805" y3="0.162773" z3="1.279931"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.254034" y3="-0.475210" z3="2.027657"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.657842" y3="1.207160" z3="1.651463"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.054314" y3="0.052080" z3="-0.069453"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.647559" y3="0.620264" z3="-0.829258"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.026822" y3="-1.408938" z3="-0.514678"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.980085" y3="-1.870324" z3="-0.397774"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.695064" y3="-1.972598" z3="0.166340"/> | |
| 23 | <atom id="a13" elementType="C" x3="-0.514094" y3="-1.530085" z3="-1.940512"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.445910" y3="-0.954818" z3="-2.076703"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.218922" y3="-1.137682" z3="-2.657158"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.716901" y3="-2.572847" z3="-2.211728"/> | |
| 27 | <atom id="a17" elementType="C" x3="-1.343955" y3="0.666987" z3="0.009377"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.891545" y3="0.420169" z3="-0.928490"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.919366" y3="0.188185" z3="0.826488"/> | |
| 30 | <atom id="a20" elementType="C" x3="-1.283296" y3="2.162485" z3="0.221527"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.624931" y3="2.401857" z3="1.074203"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.881048" y3="2.683066" z3="-0.657142"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.274427" y3="2.582225" z3="0.430245"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="1"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a2 a4" order="1"/> | |
| 39 | <bond atomRefs2="a2 a5" order="1"/> | |
| 40 | <bond atomRefs2="a5 a6" order="1"/> | |
| 41 | <bond atomRefs2="a5 a7" order="1"/> | |
| 42 | <bond atomRefs2="a5 a8" order="1"/> | |
| 43 | <bond atomRefs2="a8 a9" order="1"/> | |
| 44 | <bond atomRefs2="a8 a10" order="1"/> | |
| 45 | <bond atomRefs2="a8 a17" order="1"/> | |
| 46 | <bond atomRefs2="a10 a11" order="1"/> | |
| 47 | <bond atomRefs2="a10 a12" order="1"/> | |
| 48 | <bond atomRefs2="a10 a13" order="1"/> | |
| 49 | <bond atomRefs2="a13 a14" order="1"/> | |
| 50 | <bond atomRefs2="a13 a15" order="1"/> | |
| 51 | <bond atomRefs2="a13 a16" order="1"/> | |
| 52 | <bond atomRefs2="a17 a18" order="1"/> | |
| 53 | <bond atomRefs2="a17 a19" order="1"/> | |
| 54 | <bond atomRefs2="a17 a20" order="1"/> | |
| 55 | <bond atomRefs2="a20 a21" order="1"/> | |
| 56 | <bond atomRefs2="a20 a22" order="1"/> | |
| 57 | <bond atomRefs2="a20 a23" order="1"/> | |
| 58 | </bondArray> | |
| 59 | <propertyList> | |
| 60 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.2019</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.1252005</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3-methylpentane"> | |
| 7 | <formula concise=" C 6 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3"/> | |
| 9 | <name convention="IUPAC">3-Methylpentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.923998" y3="0.104454" z3="0.982858"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.485754" y3="-0.125447" z3="-0.003040"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.844652" y3="0.637332" z3="-0.706913"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.884353" y3="-1.093168" z3="-0.332410"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.032593" y3="-0.141141" z3="0.087922"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.343511" y3="-1.024398" z3="0.699378"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.529071" y3="1.125117" z3="0.792065"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.171888" y3="2.018857" z3="0.242554"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.635490" y3="1.171284" z3="0.751623"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.066366" y3="1.179409" z3="2.231568"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.548513" y3="0.405448" z3="2.842842"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.022630" y3="1.014289" z3="2.295626"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.288506" y3="2.149956" z3="2.690868"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.673644" y3="-0.259765" z3="-1.295670"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.755516" y3="-0.027475" z3="-1.222819"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.250213" y3="0.508591" z3="-1.973215"/> | |
| 27 | <atom id="a17" elementType="C" x3="-0.500210" y3="-1.635815" z3="-1.898785"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.559170" y3="-1.890402" z3="-2.039320"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.940513" y3="-2.416074" z3="-1.263592"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.984517" y3="-1.701050" z3="-2.881540"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a4" order="1"/> | |
| 36 | <bond atomRefs2="a2 a5" order="1"/> | |
| 37 | <bond atomRefs2="a5 a6" order="1"/> | |
| 38 | <bond atomRefs2="a5 a7" order="1"/> | |
| 39 | <bond atomRefs2="a5 a14" order="1"/> | |
| 40 | <bond atomRefs2="a7 a8" order="1"/> | |
| 41 | <bond atomRefs2="a7 a9" order="1"/> | |
| 42 | <bond atomRefs2="a7 a10" order="1"/> | |
| 43 | <bond atomRefs2="a10 a11" order="1"/> | |
| 44 | <bond atomRefs2="a10 a12" order="1"/> | |
| 45 | <bond atomRefs2="a10 a13" order="1"/> | |
| 46 | <bond atomRefs2="a14 a15" order="1"/> | |
| 47 | <bond atomRefs2="a14 a16" order="1"/> | |
| 48 | <bond atomRefs2="a14 a17" order="1"/> | |
| 49 | <bond atomRefs2="a17 a18" order="1"/> | |
| 50 | <bond atomRefs2="a17 a19" order="1"/> | |
| 51 | <bond atomRefs2="a17 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1754</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.1095504</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:bp" title="Boiling point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">63</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3R-3-ethyl-2_5-dimethylhexane"> | |
| 7 | <formula concise=" C 10 H 22 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H22/c1-6-10(9(4)5)7-8(2)3/h8-10H,6-7H2,1-5H3/t10-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(3R)-3-Ethyl-2,5-dimethylhexane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.452078" y3="0.550668" z3="-1.380949"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.198675" y3="0.934677" z3="-0.614049"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.545281" y3="-0.312509" z3="0.009116"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.821762" y3="0.041941" z3="0.599490"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.843452" y3="0.328087" z3="-0.501360"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.106119" y3="0.935475" z3="0.081488"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.438223" y3="-0.968947" z3="1.061248"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.908191" y3="-2.324064" z3="1.471233"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.507827" y3="2.001670" z3="0.423441"/> | |
| 20 | <atom id="a10" elementType="C" x3="-2.164442" y3="-0.939255" z3="-1.276032"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.007814" y3="1.435189" z3="-1.715243"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.213589" y3="-0.049166" z3="-2.268375"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.122489" y3="-0.053581" z3="-0.745773"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.438154" y3="1.357274" z3="-1.327792"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.370976" y3="-1.055147" z3="-0.819737"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.713148" y3="0.931878" z3="1.260261"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.165333" y3="-0.794319" z3="1.249281"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.368183" y3="1.066420" z3="-1.204827"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.579536" y3="0.262005" z3="0.808606"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.844723" y3="1.143600" z3="-0.703370"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.896026" y3="1.881369" z3="0.597683"/> | |
| 32 | <atom id="a22" elementType="H" x3="1.521948" y3="-0.310893" z3="1.949501"/> | |
| 33 | <atom id="a23" elementType="H" x3="2.469341" y3="-1.050891" z3="0.648713"/> | |
| 34 | <atom id="a24" elementType="H" x3="-0.151112" y3="-2.244561" z3="1.770312"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.469135" y3="-2.738732" z3="2.317111"/> | |
| 36 | <atom id="a26" elementType="H" x3="0.962123" y3="-3.049924" z3="0.649606"/> | |
| 37 | <atom id="a27" elementType="H" x3="1.739628" y3="2.964121" z3="-0.049021"/> | |
| 38 | <atom id="a28" elementType="H" x3="2.366511" y3="1.728483" z3="1.051414"/> | |
| 39 | <atom id="a29" elementType="H" x3="0.641388" y3="2.147547" z3="1.090595"/> | |
| 40 | <atom id="a30" elementType="H" x3="-2.715346" y3="-1.663449" z3="-0.661513"/> | |
| 41 | <atom id="a31" elementType="H" x3="-1.232156" y3="-1.427599" z3="-1.606992"/> | |
| 42 | <atom id="a32" elementType="H" x3="-2.772031" y3="-0.727367" z3="-2.164065"/> | |
| 43 | </atomArray> | |
| 44 | <bondArray> | |
| 45 | <bond atomRefs2="a1 a2" order="1"/> | |
| 46 | <bond atomRefs2="a2 a3" order="1"/> | |
| 47 | <bond atomRefs2="a3 a4" order="1"/> | |
| 48 | <bond atomRefs2="a4 a5" order="1"/> | |
| 49 | <bond atomRefs2="a5 a6" order="1"/> | |
| 50 | <bond atomRefs2="a3 a7" order="1"/> | |
| 51 | <bond atomRefs2="a7 a8" order="1"/> | |
| 52 | <bond atomRefs2="a2 a9" order="1"/> | |
| 53 | <bond atomRefs2="a5 a10" order="1"/> | |
| 54 | <bond atomRefs2="a1 a11" order="1"/> | |
| 55 | <bond atomRefs2="a1 a12" order="1"/> | |
| 56 | <bond atomRefs2="a1 a13" order="1"/> | |
| 57 | <bond atomRefs2="a2 a14" order="1"/> | |
| 58 | <bond atomRefs2="a3 a15" order="1"/> | |
| 59 | <bond atomRefs2="a4 a16" order="1"/> | |
| 60 | <bond atomRefs2="a4 a17" order="1"/> | |
| 61 | <bond atomRefs2="a5 a18" order="1"/> | |
| 62 | <bond atomRefs2="a6 a19" order="1"/> | |
| 63 | <bond atomRefs2="a6 a20" order="1"/> | |
| 64 | <bond atomRefs2="a6 a21" order="1"/> | |
| 65 | <bond atomRefs2="a7 a22" order="1"/> | |
| 66 | <bond atomRefs2="a7 a23" order="1"/> | |
| 67 | <bond atomRefs2="a8 a24" order="1"/> | |
| 68 | <bond atomRefs2="a8 a25" order="1"/> | |
| 69 | <bond atomRefs2="a8 a26" order="1"/> | |
| 70 | <bond atomRefs2="a9 a27" order="1"/> | |
| 71 | <bond atomRefs2="a9 a28" order="1"/> | |
| 72 | <bond atomRefs2="a9 a29" order="1"/> | |
| 73 | <bond atomRefs2="a10 a30" order="1"/> | |
| 74 | <bond atomRefs2="a10 a31" order="1"/> | |
| 75 | <bond atomRefs2="a10 a32" order="1"/> | |
| 76 | </bondArray> | |
| 77 | <propertyList> | |
| 78 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 79 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">142.2817</scalar> | |
| 80 | </property> | |
| 81 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 82 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">142.1721507</scalar> | |
| 83 | </property> | |
| 84 | </propertyList> | |
| 85 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3R_4S-3_4-dimethylhexane"> | |
| 7 | <formula concise=" C 8 H 18 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3/t7-,8+"/> | |
| 9 | <name convention="IUPAC">(3R,4S)-3,4-Dimethylhexane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.531777" y3="-0.826321" z3="1.810344"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.004191" y3="-0.453009" z3="0.923365"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.283788" y3="0.601238" z3="0.794595"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.394744" y3="-1.001297" z3="0.054624"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.508331" y3="-0.621236" z3="1.067325"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.260226" y3="-1.684862" z3="1.256196"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.160663" y3="-0.072959" z3="1.971411"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.744619" y3="-0.120640" z3="-0.164018"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.184805" y3="0.855734" z3="-0.485681"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.898931" y3="-1.124177" z3="-1.298583"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.953596" y3="-1.251489" z3="-1.576964"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.508005" y3="-2.112969" z3="-1.022807"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.352833" y3="-0.797271" z3="-2.198051"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.744688" y3="0.120098" z3="0.163959"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.184996" y3="-0.856363" z3="0.485098"/> | |
| 26 | <atom id="a16" elementType="C" x3="-0.899129" y3="1.123369" z3="1.298810"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.354324" y3="0.795382" z3="2.198684"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.506719" y3="2.111776" z3="1.023721"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.954038" y3="1.251688" z3="1.575873"/> | |
| 30 | <atom id="a20" elementType="C" x3="-1.508130" y3="0.621264" z3="-1.067314"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.259113" y3="1.684676" z3="-1.256244"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.161094" y3="0.072729" z3="-1.971453"/> | |
| 33 | <atom id="a23" elementType="C" x3="-3.004105" y3="0.454116" z3="-0.923322"/> | |
| 34 | <atom id="a24" elementType="H" x3="-3.284391" y3="-0.600016" z3="-0.795236"/> | |
| 35 | <atom id="a25" elementType="H" x3="-3.394344" y3="1.002204" z3="-0.054263"/> | |
| 36 | <atom id="a26" elementType="H" x3="-3.531439" y3="0.828337" z3="-1.810077"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a2 a4" order="1"/> | |
| 42 | <bond atomRefs2="a2 a5" order="1"/> | |
| 43 | <bond atomRefs2="a5 a6" order="1"/> | |
| 44 | <bond atomRefs2="a5 a7" order="1"/> | |
| 45 | <bond atomRefs2="a5 a8" order="1"/> | |
| 46 | <bond atomRefs2="a8 a9" order="1"/> | |
| 47 | <bond atomRefs2="a8 a10" order="1"/> | |
| 48 | <bond atomRefs2="a8 a14" order="1"/> | |
| 49 | <bond atomRefs2="a10 a11" order="1"/> | |
| 50 | <bond atomRefs2="a10 a12" order="1"/> | |
| 51 | <bond atomRefs2="a10 a13" order="1"/> | |
| 52 | <bond atomRefs2="a14 a15" order="1"/> | |
| 53 | <bond atomRefs2="a14 a16" order="1"/> | |
| 54 | <bond atomRefs2="a14 a20" order="1"/> | |
| 55 | <bond atomRefs2="a16 a17" order="1"/> | |
| 56 | <bond atomRefs2="a16 a18" order="1"/> | |
| 57 | <bond atomRefs2="a16 a19" order="1"/> | |
| 58 | <bond atomRefs2="a20 a21" order="1"/> | |
| 59 | <bond atomRefs2="a20 a22" order="1"/> | |
| 60 | <bond atomRefs2="a20 a23" order="1"/> | |
| 61 | <bond atomRefs2="a23 a24" order="1"/> | |
| 62 | <bond atomRefs2="a23 a25" order="1"/> | |
| 63 | <bond atomRefs2="a23 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.2285</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1408506</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:bp" title="Boiling point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">118</scalar> | |
| 74 | </property> | |
| 75 | </propertyList> | |
| 76 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3S-2_3-dimethylpentane"> | |
| 7 | <formula concise=" C 7 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3/t7-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(3S)-2,3-Dimethylpentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.916757" y3="-0.328360" z3="1.443548"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.303722" y3="-0.295279" z3="0.533108"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.648533" y3="0.558579" z3="-0.065619"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.520209" y3="-1.207536" z3="-0.038727"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.825934" y3="-0.180859" z3="0.873720"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.502344" y3="-1.127576" z3="1.372774"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.624010" y3="0.974360" z3="1.844885"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.122965" y3="0.783830" z3="2.803280"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.025657" y3="1.914519" z3="1.443828"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.447123" y3="1.136039" z3="2.049168"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.038890" y3="0.012245" z3="-0.386209"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.219838" y3="1.002894" z3="-0.836251"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.215959" y3="-1.072085" z3="-1.422897"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.198230" y3="-0.962025" z3="-1.899668"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.170593" y3="-2.076827" z3="-0.982455"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.548577" y3="-1.022659" z3="-2.217122"/> | |
| 27 | <atom id="a17" elementType="C" x3="-1.527567" y3="0.020397" z3="-0.018932"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.832043" y3="-0.989754" z3="0.320434"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.689749" y3="0.690453" z3="0.854681"/> | |
| 30 | <atom id="a20" elementType="C" x3="-2.386322" y3="0.458641" z3="-1.183725"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.220372" y3="1.513418" z3="-1.438339"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.150088" y3="-0.136613" z3="-2.082182"/> | |
| 33 | <atom id="a23" elementType="H" x3="-3.454017" y3="0.334200" z3="-0.967294"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="1"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a2 a4" order="1"/> | |
| 39 | <bond atomRefs2="a2 a5" order="1"/> | |
| 40 | <bond atomRefs2="a5 a6" order="1"/> | |
| 41 | <bond atomRefs2="a5 a7" order="1"/> | |
| 42 | <bond atomRefs2="a5 a11" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="1"/> | |
| 44 | <bond atomRefs2="a7 a9" order="1"/> | |
| 45 | <bond atomRefs2="a7 a10" order="1"/> | |
| 46 | <bond atomRefs2="a11 a12" order="1"/> | |
| 47 | <bond atomRefs2="a11 a13" order="1"/> | |
| 48 | <bond atomRefs2="a11 a17" order="1"/> | |
| 49 | <bond atomRefs2="a13 a14" order="1"/> | |
| 50 | <bond atomRefs2="a13 a15" order="1"/> | |
| 51 | <bond atomRefs2="a13 a16" order="1"/> | |
| 52 | <bond atomRefs2="a17 a18" order="1"/> | |
| 53 | <bond atomRefs2="a17 a19" order="1"/> | |
| 54 | <bond atomRefs2="a17 a20" order="1"/> | |
| 55 | <bond atomRefs2="a20 a21" order="1"/> | |
| 56 | <bond atomRefs2="a20 a22" order="1"/> | |
| 57 | <bond atomRefs2="a20 a23" order="1"/> | |
| 58 | </bondArray> | |
| 59 | <propertyList> | |
| 60 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.2019</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.1252005</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:bp" title="Boiling point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">89</scalar> | |
| 68 | </property> | |
| 69 | </propertyList> | |
| 70 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3S-3-methylheptane"> | |
| 7 | <formula concise=" C 8 H 18 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(3S)-3-Methylheptane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.314485" y3="-0.738846" z3="2.116485"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.715294" y3="-0.367659" z3="1.275357"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.977185" y3="0.688407" z3="1.126623"/> | |
| 14 | <atom id="a4" elementType="H" x3="4.037110" y3="-0.912076" z3="0.377564"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.236133" y3="-0.544380" z3="1.534377"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.009298" y3="-1.613581" z3="1.717510"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.949456" y3="-0.016657" z3="2.465845"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.402339" y3="-0.030947" z3="0.371173"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.628756" y3="1.038952" z3="0.188301"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.691409" y3="-0.558358" z3="-0.560890"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.084226" y3="-0.211592" z3="0.634515"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.309436" y3="-1.280202" z3="0.827333"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.357631" y3="0.322449" z3="1.567724"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.945145" y3="0.301115" z3="-0.520744"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.585219" y3="1.320249" z3="-0.808150"/> | |
| 26 | <atom id="a16" elementType="C" x3="-0.843946" y3="-0.608814" z3="-1.735604"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.154053" y3="-0.572188" z3="-2.190565"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.052646" y3="-1.656173" z3="-1.479629"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.577585" y3="-0.304889" z3="-2.501318"/> | |
| 30 | <atom id="a20" elementType="C" x3="-2.405780" y3="0.420023" z3="-0.075096"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.808629" y3="-0.588263" z3="0.146942"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.466017" y3="0.982963" z3="0.877504"/> | |
| 33 | <atom id="a23" elementType="C" x3="-3.254927" y3="1.100045" z3="-1.126620"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.990955" y3="2.159556" z3="-1.239528"/> | |
| 35 | <atom id="a25" elementType="H" x3="-3.111512" y3="0.621483" z3="-2.110323"/> | |
| 36 | <atom id="a26" elementType="H" x3="-4.321853" y3="1.049383" z3="-0.878783"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a2 a4" order="1"/> | |
| 42 | <bond atomRefs2="a2 a5" order="1"/> | |
| 43 | <bond atomRefs2="a5 a6" order="1"/> | |
| 44 | <bond atomRefs2="a5 a7" order="1"/> | |
| 45 | <bond atomRefs2="a5 a8" order="1"/> | |
| 46 | <bond atomRefs2="a8 a9" order="1"/> | |
| 47 | <bond atomRefs2="a8 a10" order="1"/> | |
| 48 | <bond atomRefs2="a8 a11" order="1"/> | |
| 49 | <bond atomRefs2="a11 a12" order="1"/> | |
| 50 | <bond atomRefs2="a11 a13" order="1"/> | |
| 51 | <bond atomRefs2="a11 a14" order="1"/> | |
| 52 | <bond atomRefs2="a14 a15" order="1"/> | |
| 53 | <bond atomRefs2="a14 a16" order="1"/> | |
| 54 | <bond atomRefs2="a14 a20" order="1"/> | |
| 55 | <bond atomRefs2="a16 a17" order="1"/> | |
| 56 | <bond atomRefs2="a16 a18" order="1"/> | |
| 57 | <bond atomRefs2="a16 a19" order="1"/> | |
| 58 | <bond atomRefs2="a20 a21" order="1"/> | |
| 59 | <bond atomRefs2="a20 a22" order="1"/> | |
| 60 | <bond atomRefs2="a20 a23" order="1"/> | |
| 61 | <bond atomRefs2="a23 a24" order="1"/> | |
| 62 | <bond atomRefs2="a23 a25" order="1"/> | |
| 63 | <bond atomRefs2="a23 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.2285</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1408506</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:bp" title="Boiling point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">118</scalar> | |
| 74 | </property> | |
| 75 | </propertyList> | |
| 76 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4S-2_4-dimethylhexane"> | |
| 7 | <formula concise=" C 8 H 18 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(4S)-2,4-Dimethylhexane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.406283" y3="1.231893" z3="1.894513"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.722236" y3="1.220830" z3="1.036239"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.737646" y3="2.224528" z3="0.590370"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.136013" y3="0.523786" z3="0.289874"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.318388" y3="0.812773" z3="1.453077"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.373302" y3="-0.191352" z3="1.942917"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.223019" y3="1.807795" z3="2.469133"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.453370" y3="1.906796" z3="3.328336"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.344413" y3="2.807138" z3="2.030120"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.202351" y3="1.497841" z3="2.856986"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.625365" y3="0.717301" z3="0.249238"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.661166" y3="0.926746" z3="0.589249"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.391549" y3="1.514700" z3="-0.484608"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.606750" y3="-0.652254" z3="-0.436485"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.457763" y3="-1.441703" z3="0.342467"/> | |
| 26 | <atom id="a16" elementType="C" x3="-1.938288" y3="-0.909210" z3="-1.128514"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.755611" y3="-1.032738" z3="-0.407332"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.211385" y3="-0.086207" z3="-1.802012"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.880713" y3="-1.827683" z3="-1.736785"/> | |
| 30 | <atom id="a20" elementType="C" x3="0.533364" y3="-0.761394" z3="-1.451735"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.357856" y3="-0.054021" z3="-2.286759"/> | |
| 32 | <atom id="a22" elementType="H" x3="1.486270" y3="-0.436051" z3="-0.978994"/> | |
| 33 | <atom id="a23" elementType="C" x3="0.671668" y3="-2.170319" z3="-1.984655"/> | |
| 34 | <atom id="a24" elementType="H" x3="1.022116" y3="-2.865793" z3="-1.210991"/> | |
| 35 | <atom id="a25" elementType="H" x3="-0.301623" y3="-2.545084" z3="-2.344621"/> | |
| 36 | <atom id="a26" elementType="H" x3="1.381484" y3="-2.218313" z3="-2.819030"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a2 a4" order="1"/> | |
| 42 | <bond atomRefs2="a2 a5" order="1"/> | |
| 43 | <bond atomRefs2="a5 a6" order="1"/> | |
| 44 | <bond atomRefs2="a5 a7" order="1"/> | |
| 45 | <bond atomRefs2="a5 a11" order="1"/> | |
| 46 | <bond atomRefs2="a7 a8" order="1"/> | |
| 47 | <bond atomRefs2="a7 a9" order="1"/> | |
| 48 | <bond atomRefs2="a7 a10" order="1"/> | |
| 49 | <bond atomRefs2="a11 a12" order="1"/> | |
| 50 | <bond atomRefs2="a11 a13" order="1"/> | |
| 51 | <bond atomRefs2="a11 a14" order="1"/> | |
| 52 | <bond atomRefs2="a14 a15" order="1"/> | |
| 53 | <bond atomRefs2="a14 a16" order="1"/> | |
| 54 | <bond atomRefs2="a14 a20" order="1"/> | |
| 55 | <bond atomRefs2="a16 a17" order="1"/> | |
| 56 | <bond atomRefs2="a16 a18" order="1"/> | |
| 57 | <bond atomRefs2="a16 a19" order="1"/> | |
| 58 | <bond atomRefs2="a20 a21" order="1"/> | |
| 59 | <bond atomRefs2="a20 a22" order="1"/> | |
| 60 | <bond atomRefs2="a20 a23" order="1"/> | |
| 61 | <bond atomRefs2="a23 a24" order="1"/> | |
| 62 | <bond atomRefs2="a23 a25" order="1"/> | |
| 63 | <bond atomRefs2="a23 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.2285</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1408506</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:bp" title="Boiling point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">108</scalar> | |
| 74 | </property> | |
| 75 | </propertyList> | |
| 76 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "alkanes") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butane"> | |
| 7 | <formula concise=" C 4 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10/c1-3-4-2/h3-4H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Butane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.305665" y3="0.032528" z3="1.571782"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.836195" y3="-0.010684" z3="0.580832"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.224138" y3="0.834450" z3="-0.003364"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.184416" y3="-0.930635" z3="0.092569"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.328443" y3="0.028758" z3="0.685087"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.030460" y3="-0.813387" z3="1.309697"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.008972" y3="0.947950" z3="1.215352"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.328429" y3="-0.030103" z3="-0.684989"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.031880" y3="0.810697" z3="-1.310614"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.010606" y3="-0.950402" z3="-1.214299"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.836109" y3="0.011872" z3="-0.580820"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.225448" y3="-0.832789" z3="0.003097"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.183085" y3="0.932306" z3="-0.092509"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.305567" y3="-0.030561" z3="-1.571826"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a2 a4" order="1"/> | |
| 30 | <bond atomRefs2="a2 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="1"/> | |
| 32 | <bond atomRefs2="a5 a7" order="1"/> | |
| 33 | <bond atomRefs2="a5 a8" order="1"/> | |
| 34 | <bond atomRefs2="a8 a9" order="1"/> | |
| 35 | <bond atomRefs2="a8 a10" order="1"/> | |
| 36 | <bond atomRefs2="a8 a11" order="1"/> | |
| 37 | <bond atomRefs2="a11 a12" order="1"/> | |
| 38 | <bond atomRefs2="a11 a13" order="1"/> | |
| 39 | <bond atomRefs2="a11 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">58.1222</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">58.0782503</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-138</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:bp" title="Boiling point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-1</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclodecane"> | |
| 7 | <formula concise=" C 10 H 20 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H20/c1-2-4-6-8-10-9-7-5-3-1/h1-10H2"/> | |
| 9 | <name convention="IUPAC">Cyclodecane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.532225" y3="-0.703614" z3="2.332718"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.995859" y3="-0.688547" z3="1.365286"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.235623" y3="0.302058" z3="0.902810"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.506588" y3="-0.776623" z3="1.609018"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.010642" y3="-1.137613" z3="0.676789"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.725190" y3="-1.532026" z3="2.386845"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.119970" y3="0.564010" z3="1.989938"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.188369" y3="0.420164" z3="2.243908"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.640112" y3="0.953423" z3="2.909094"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.983772" y3="1.590674" z3="0.872554"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.380447" y3="2.567773" z3="1.204020"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.108347" y3="1.745639" z3="0.685373"/> | |
| 23 | <atom id="a13" elementType="C" x3="-1.663481" y3="1.146875" z3="-0.419984"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.836693" y3="0.041943" z3="-0.389960"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.662033" y3="1.611824" z3="-0.513020"/> | |
| 26 | <atom id="a16" elementType="C" x3="-0.827267" y3="1.449891" z3="-1.656923"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.383219" y3="1.139519" z3="-2.563117"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.676593" y3="2.542867" z3="-1.753855"/> | |
| 29 | <atom id="a19" elementType="C" x3="0.527210" y3="0.755531" z3="-1.612536"/> | |
| 30 | <atom id="a20" elementType="H" x3="1.154778" y3="1.087477" z3="-2.460741"/> | |
| 31 | <atom id="a21" elementType="H" x3="1.058806" y3="1.088523" z3="-0.685138"/> | |
| 32 | <atom id="a22" elementType="C" x3="0.409489" y3="-0.764533" z3="-1.605496"/> | |
| 33 | <atom id="a23" elementType="H" x3="-0.502994" y3="-1.059733" z3="-1.028536"/> | |
| 34 | <atom id="a24" elementType="H" x3="0.241863" y3="-1.130329" z3="-2.636013"/> | |
| 35 | <atom id="a25" elementType="C" x3="1.642696" y3="-1.428280" z3="-1.002084"/> | |
| 36 | <atom id="a26" elementType="H" x3="2.524524" y3="-0.766798" z3="-1.125056"/> | |
| 37 | <atom id="a27" elementType="H" x3="1.885131" y3="-2.343631" z3="-1.577590"/> | |
| 38 | <atom id="a28" elementType="C" x3="1.493375" y3="-1.815254" z3="0.466162"/> | |
| 39 | <atom id="a29" elementType="H" x3="0.819781" y3="-2.692109" z3="0.553470"/> | |
| 40 | <atom id="a30" elementType="H" x3="2.477670" y3="-2.169101" z3="0.832051"/> | |
| 41 | </atomArray> | |
| 42 | <bondArray> | |
| 43 | <bond atomRefs2="a1 a2" order="1"/> | |
| 44 | <bond atomRefs2="a2 a3" order="1"/> | |
| 45 | <bond atomRefs2="a2 a4" order="1"/> | |
| 46 | <bond atomRefs2="a2 a28" order="1"/> | |
| 47 | <bond atomRefs2="a4 a5" order="1"/> | |
| 48 | <bond atomRefs2="a4 a6" order="1"/> | |
| 49 | <bond atomRefs2="a4 a7" order="1"/> | |
| 50 | <bond atomRefs2="a7 a8" order="1"/> | |
| 51 | <bond atomRefs2="a7 a9" order="1"/> | |
| 52 | <bond atomRefs2="a7 a10" order="1"/> | |
| 53 | <bond atomRefs2="a10 a11" order="1"/> | |
| 54 | <bond atomRefs2="a10 a12" order="1"/> | |
| 55 | <bond atomRefs2="a10 a13" order="1"/> | |
| 56 | <bond atomRefs2="a13 a14" order="1"/> | |
| 57 | <bond atomRefs2="a13 a15" order="1"/> | |
| 58 | <bond atomRefs2="a13 a16" order="1"/> | |
| 59 | <bond atomRefs2="a16 a17" order="1"/> | |
| 60 | <bond atomRefs2="a16 a18" order="1"/> | |
| 61 | <bond atomRefs2="a16 a19" order="1"/> | |
| 62 | <bond atomRefs2="a19 a20" order="1"/> | |
| 63 | <bond atomRefs2="a19 a21" order="1"/> | |
| 64 | <bond atomRefs2="a19 a22" order="1"/> | |
| 65 | <bond atomRefs2="a22 a23" order="1"/> | |
| 66 | <bond atomRefs2="a22 a24" order="1"/> | |
| 67 | <bond atomRefs2="a22 a25" order="1"/> | |
| 68 | <bond atomRefs2="a25 a26" order="1"/> | |
| 69 | <bond atomRefs2="a25 a27" order="1"/> | |
| 70 | <bond atomRefs2="a25 a28" order="1"/> | |
| 71 | <bond atomRefs2="a28 a29" order="1"/> | |
| 72 | <bond atomRefs2="a28 a30" order="1"/> | |
| 73 | </bondArray> | |
| 74 | <propertyList> | |
| 75 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 76 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">140.2658</scalar> | |
| 77 | </property> | |
| 78 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 79 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">140.1565006</scalar> | |
| 80 | </property> | |
| 81 | <property dictRef="cml:bp" title="Boiling point"> | |
| 82 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">201</scalar> | |
| 83 | </property> | |
| 84 | </propertyList> | |
| 85 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cycloheptane"> | |
| 7 | <formula concise=" C 7 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2"/> | |
| 9 | <name convention="IUPAC">Cycloheptane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.586760" y3="-0.806326" z3="1.957755"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.003312" y3="-0.577414" z3="1.043982"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.298283" y3="-1.344777" z3="0.301187"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.479951" y3="-0.688627" z3="1.362892"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.625772" y3="-1.430010" z3="2.173950"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.840515" y3="0.273071" z3="1.783378"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.354146" y3="-1.093901" z3="0.185356"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.403405" y3="-0.830621" z3="0.428548"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.345773" y3="-2.198054" z3="0.084580"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.983251" y3="-0.493420" z3="-1.162638"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.193333" y3="-1.108269" z3="-1.641848"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.861330" y3="-0.579332" z3="-1.833677"/> | |
| 23 | <atom id="a13" elementType="C" x3="-0.531810" y3="0.958287" z3="-1.108499"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.787903" y3="1.451422" z3="-2.067183"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.094158" y3="1.509906" z3="-0.329304"/> | |
| 26 | <atom id="a16" elementType="C" x3="0.965799" y3="1.094508" z3="-0.876490"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.514824" y3="0.426148" z3="-1.571010"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.282429" y3="2.122788" z3="-1.142858"/> | |
| 29 | <atom id="a19" elementType="C" x3="1.391514" y3="0.809814" z3="0.553972"/> | |
| 30 | <atom id="a20" elementType="H" x3="2.491428" y3="0.925915" z3="0.626548"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.966996" y3="1.578894" z3="1.231360"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a4" order="1"/> | |
| 37 | <bond atomRefs2="a2 a19" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a4 a6" order="1"/> | |
| 40 | <bond atomRefs2="a4 a7" order="1"/> | |
| 41 | <bond atomRefs2="a7 a8" order="1"/> | |
| 42 | <bond atomRefs2="a7 a9" order="1"/> | |
| 43 | <bond atomRefs2="a7 a10" order="1"/> | |
| 44 | <bond atomRefs2="a10 a11" order="1"/> | |
| 45 | <bond atomRefs2="a10 a12" order="1"/> | |
| 46 | <bond atomRefs2="a10 a13" order="1"/> | |
| 47 | <bond atomRefs2="a13 a14" order="1"/> | |
| 48 | <bond atomRefs2="a13 a15" order="1"/> | |
| 49 | <bond atomRefs2="a13 a16" order="1"/> | |
| 50 | <bond atomRefs2="a16 a17" order="1"/> | |
| 51 | <bond atomRefs2="a16 a18" order="1"/> | |
| 52 | <bond atomRefs2="a16 a19" order="1"/> | |
| 53 | <bond atomRefs2="a19 a20" order="1"/> | |
| 54 | <bond atomRefs2="a19 a21" order="1"/> | |
| 55 | </bondArray> | |
| 56 | <propertyList> | |
| 57 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">98.1861</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">98.1095504</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:mp" title="Melting point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-12</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:bp" title="Boiling point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">118</scalar> | |
| 68 | </property> | |
| 69 | </propertyList> | |
| 70 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohexane"> | |
| 7 | <formula concise=" C 6 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12/c1-2-4-6-5-3-1/h1-6H2"/> | |
| 9 | <name convention="IUPAC">Cyclohexane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.812971" y3="-1.654244" z3="-0.291127"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.056364" y3="-0.956878" z3="0.116817"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.209085" y3="-0.961456" z3="1.214592"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.344965" y3="-1.454278" z3="-0.217484"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.334494" y3="-2.010193" z3="-1.175165"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.661852" y3="-2.191334" z3="0.545818"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.359695" y3="-0.320531" z3="-0.306900"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.427405" y3="0.046768" z3="-1.350431"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.370569" y3="-0.696774" z3="-0.058431"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.990392" y3="0.832959" z3="0.608799"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.785548" y3="1.602783" z3="0.592719"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.947973" y3="0.471058" z3="1.655551"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.344922" y3="1.454486" z3="0.216704"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.183427" y3="2.294254" z3="-0.486878"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.812795" y3="1.907940" z3="1.112185"/> | |
| 26 | <atom id="a16" elementType="C" x3="1.293695" y3="0.444298" z3="-0.417662"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.166342" y3="0.443268" z3="-1.518695"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.343290" y3="0.747871" z3="-0.240411"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a2 a4" order="1"/> | |
| 34 | <bond atomRefs2="a2 a16" order="1"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a4 a6" order="1"/> | |
| 37 | <bond atomRefs2="a4 a7" order="1"/> | |
| 38 | <bond atomRefs2="a7 a8" order="1"/> | |
| 39 | <bond atomRefs2="a7 a9" order="1"/> | |
| 40 | <bond atomRefs2="a7 a10" order="1"/> | |
| 41 | <bond atomRefs2="a10 a11" order="1"/> | |
| 42 | <bond atomRefs2="a10 a12" order="1"/> | |
| 43 | <bond atomRefs2="a10 a13" order="1"/> | |
| 44 | <bond atomRefs2="a13 a14" order="1"/> | |
| 45 | <bond atomRefs2="a13 a15" order="1"/> | |
| 46 | <bond atomRefs2="a13 a16" order="1"/> | |
| 47 | <bond atomRefs2="a16 a17" order="1"/> | |
| 48 | <bond atomRefs2="a16 a18" order="1"/> | |
| 49 | </bondArray> | |
| 50 | <propertyList> | |
| 51 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">84.1595</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">84.0939004</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:mp" title="Melting point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">5</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:bp" title="Boiling point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">80</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclononane"> | |
| 7 | <formula concise=" C 9 H 18 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H18/c1-2-4-6-8-9-7-5-3-1/h1-9H2"/> | |
| 9 | <name convention="IUPAC">Cyclononane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-0.568066" y3="1.287442" z3="1.050079"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.079129" y3="1.462120" z3="0.070111"/> | |
| 13 | <atom id="a3" elementType="H" x3="-1.580060" y3="2.443771" z3="0.156501"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.040423" y3="1.485454" z3="-1.048280"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.232047" y3="2.326243" z3="-1.739909"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.131127" y3="0.553408" z3="-1.660729"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.389244" y3="1.559522" z3="-0.524653"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.549705" y3="2.518317" z3="0.006348"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.091177" y3="1.568831" z3="-1.381489"/> | |
| 20 | <atom id="a10" elementType="C" x3="1.724305" y3="0.404807" z3="0.412351"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.759534" y3="0.510946" z3="0.785308"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.061076" y3="0.490626" z3="1.309486"/> | |
| 23 | <atom id="a13" elementType="C" x3="1.525071" y3="-0.961560" z3="-0.238384"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.499074" y3="-1.412092" z3="-0.503557"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.968075" y3="-0.838382" z3="-1.200986"/> | |
| 26 | <atom id="a16" elementType="C" x3="0.730343" y3="-1.922610" z3="0.638140"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.296652" y3="-2.149315" z3="1.562748"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.617480" y3="-2.889536" z3="0.109739"/> | |
| 29 | <atom id="a19" elementType="C" x3="-0.639812" y3="-1.368924" z3="1.011920"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.479119" y3="-0.449028" z3="1.628448"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.170360" y3="-2.086361" z3="1.664443"/> | |
| 32 | <atom id="a22" elementType="C" x3="-1.489879" y3="-1.021810" z3="-0.207536"/> | |
| 33 | <atom id="a23" elementType="H" x3="-0.851116" y3="-1.044188" z3="-1.125983"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.276414" y3="-1.782864" z3="-0.362804"/> | |
| 35 | <atom id="a25" elementType="C" x3="-2.119437" y3="0.363236" z3="-0.113489"/> | |
| 36 | <atom id="a26" elementType="H" x3="-2.838178" y3="0.396975" z3="0.728679"/> | |
| 37 | <atom id="a27" elementType="H" x3="-2.716569" y3="0.554974" z3="-1.026502"/> | |
| 38 | </atomArray> | |
| 39 | <bondArray> | |
| 40 | <bond atomRefs2="a1 a2" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a2 a4" order="1"/> | |
| 43 | <bond atomRefs2="a2 a25" order="1"/> | |
| 44 | <bond atomRefs2="a4 a5" order="1"/> | |
| 45 | <bond atomRefs2="a4 a6" order="1"/> | |
| 46 | <bond atomRefs2="a4 a7" order="1"/> | |
| 47 | <bond atomRefs2="a7 a8" order="1"/> | |
| 48 | <bond atomRefs2="a7 a9" order="1"/> | |
| 49 | <bond atomRefs2="a7 a10" order="1"/> | |
| 50 | <bond atomRefs2="a10 a11" order="1"/> | |
| 51 | <bond atomRefs2="a10 a12" order="1"/> | |
| 52 | <bond atomRefs2="a10 a13" order="1"/> | |
| 53 | <bond atomRefs2="a13 a14" order="1"/> | |
| 54 | <bond atomRefs2="a13 a15" order="1"/> | |
| 55 | <bond atomRefs2="a13 a16" order="1"/> | |
| 56 | <bond atomRefs2="a16 a17" order="1"/> | |
| 57 | <bond atomRefs2="a16 a18" order="1"/> | |
| 58 | <bond atomRefs2="a16 a19" order="1"/> | |
| 59 | <bond atomRefs2="a19 a20" order="1"/> | |
| 60 | <bond atomRefs2="a19 a21" order="1"/> | |
| 61 | <bond atomRefs2="a19 a22" order="1"/> | |
| 62 | <bond atomRefs2="a22 a23" order="1"/> | |
| 63 | <bond atomRefs2="a22 a24" order="1"/> | |
| 64 | <bond atomRefs2="a22 a25" order="1"/> | |
| 65 | <bond atomRefs2="a25 a26" order="1"/> | |
| 66 | <bond atomRefs2="a25 a27" order="1"/> | |
| 67 | </bondArray> | |
| 68 | <propertyList> | |
| 69 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">126.2392</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 73 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">126.1408506</scalar> | |
| 74 | </property> | |
| 75 | </propertyList> | |
| 76 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclooctane"> | |
| 7 | <formula concise=" C 8 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2"/> | |
| 9 | <name convention="IUPAC">Cyclooctane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.957570" y3="0.860721" z3="-1.288582"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.386474" y3="-0.088588" z3="-1.334964"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.867069" y3="-0.682229" z3="-2.138488"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.525100" y3="-0.848264" z3="-0.021466"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.891691" y3="-1.762210" z3="-0.061014"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.568272" y3="-1.204896" z3="0.076606"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.150965" y3="-0.017636" z3="1.202654"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.941421" y3="-0.104759" z3="1.973031"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.119992" y3="1.061923" z3="0.931775"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.182380" y3="-0.418761" z3="1.822458"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.047122" y3="-1.354557" z3="2.401599"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.486400" y3="0.349048" z3="2.561334"/> | |
| 23 | <atom id="a13" elementType="C" x3="-1.299600" y3="-0.637547" z3="0.814957"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.959163" y3="-1.379212" z3="0.050807"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.162456" y3="-1.102127" z3="1.330744"/> | |
| 26 | <atom id="a16" elementType="C" x3="-1.769647" y3="0.621979" z3="0.105115"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.693047" y3="0.380225" z3="-0.458989"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.066160" y3="1.386271" z3="0.850680"/> | |
| 29 | <atom id="a19" elementType="C" x3="-0.744520" y3="1.223795" z3="-0.848797"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.017865" y3="1.784684" z3="-0.262227"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.247780" y3="1.982834" z3="-1.478389"/> | |
| 32 | <atom id="a22" elementType="C" x3="-0.057873" y3="0.187766" z3="-1.733866"/> | |
| 33 | <atom id="a23" elementType="H" x3="-0.631397" y3="-0.765385" z3="-1.707746"/> | |
| 34 | <atom id="a24" elementType="H" x3="-0.078871" y3="0.526919" z3="-2.787226"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a2 a4" order="1"/> | |
| 40 | <bond atomRefs2="a2 a22" order="1"/> | |
| 41 | <bond atomRefs2="a4 a5" order="1"/> | |
| 42 | <bond atomRefs2="a4 a6" order="1"/> | |
| 43 | <bond atomRefs2="a4 a7" order="1"/> | |
| 44 | <bond atomRefs2="a7 a8" order="1"/> | |
| 45 | <bond atomRefs2="a7 a9" order="1"/> | |
| 46 | <bond atomRefs2="a7 a10" order="1"/> | |
| 47 | <bond atomRefs2="a10 a11" order="1"/> | |
| 48 | <bond atomRefs2="a10 a12" order="1"/> | |
| 49 | <bond atomRefs2="a10 a13" order="1"/> | |
| 50 | <bond atomRefs2="a13 a14" order="1"/> | |
| 51 | <bond atomRefs2="a13 a15" order="1"/> | |
| 52 | <bond atomRefs2="a13 a16" order="1"/> | |
| 53 | <bond atomRefs2="a16 a17" order="1"/> | |
| 54 | <bond atomRefs2="a16 a18" order="1"/> | |
| 55 | <bond atomRefs2="a16 a19" order="1"/> | |
| 56 | <bond atomRefs2="a19 a20" order="1"/> | |
| 57 | <bond atomRefs2="a19 a21" order="1"/> | |
| 58 | <bond atomRefs2="a19 a22" order="1"/> | |
| 59 | <bond atomRefs2="a22 a23" order="1"/> | |
| 60 | <bond atomRefs2="a22 a24" order="1"/> | |
| 61 | </bondArray> | |
| 62 | <propertyList> | |
| 63 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.2126</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.1252005</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:bp" title="Boiling point"> | |
| 70 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">150</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclopentane"> | |
| 7 | <formula concise=" C 5 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10/c1-2-4-5-3-1/h1-5H2"/> | |
| 9 | <name convention="IUPAC">Cyclopentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-0.015773" y3="1.196612" z3="1.630318"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.483775" y3="1.004464" z3="0.646422"/> | |
| 13 | <atom id="a3" elementType="H" x3="-1.260880" y3="1.780764" z3="0.529269"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.556543" y3="1.066419" z3="-0.466412"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.127829" y3="1.527673" z3="-1.375912"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.413727" y3="1.705129" z3="-0.186986"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.988398" y3="-0.371773" z3="-0.744101"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.010254" y3="-0.576369" z3="-1.830150"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.020810" y3="-0.551434" z3="-0.391306"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.002083" y3="-1.290922" z3="-0.025021"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.440575" y3="-2.031659" z3="-0.715314"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.517560" y3="-1.885001" z3="0.752573"/> | |
| 23 | <atom id="a13" elementType="C" x3="-1.070827" y3="-0.401024" z3="0.595518"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.992781" y3="-0.416163" z3="-0.015816"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.372595" y3="-0.756716" z3="1.596923"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a4" order="1"/> | |
| 31 | <bond atomRefs2="a2 a13" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a4 a6" order="1"/> | |
| 34 | <bond atomRefs2="a4 a7" order="1"/> | |
| 35 | <bond atomRefs2="a7 a8" order="1"/> | |
| 36 | <bond atomRefs2="a7 a9" order="1"/> | |
| 37 | <bond atomRefs2="a7 a10" order="1"/> | |
| 38 | <bond atomRefs2="a10 a11" order="1"/> | |
| 39 | <bond atomRefs2="a10 a12" order="1"/> | |
| 40 | <bond atomRefs2="a10 a13" order="1"/> | |
| 41 | <bond atomRefs2="a13 a14" order="1"/> | |
| 42 | <bond atomRefs2="a13 a15" order="1"/> | |
| 43 | </bondArray> | |
| 44 | <propertyList> | |
| 45 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">70.1329</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">70.0782503</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:mp" title="Melting point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-94</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:bp" title="Boiling point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">50</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_decane"> | |
| 7 | <formula concise=" C 10 H 22 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Decane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="5.903817" y3="0.367182" z3="2.818153"/> | |
| 12 | <atom id="a2" elementType="C" x3="5.326532" y3="0.330554" z3="1.885608"/> | |
| 13 | <atom id="a3" elementType="H" x3="5.576029" y3="1.231534" z3="1.309422"/> | |
| 14 | <atom id="a4" elementType="H" x3="5.686238" y3="-0.533141" z3="1.310613"/> | |
| 15 | <atom id="a5" elementType="C" x3="3.842805" y3="0.237908" z3="2.161414"/> | |
| 16 | <atom id="a6" elementType="H" x3="3.627154" y3="-0.660330" z3="2.773700"/> | |
| 17 | <atom id="a7" elementType="H" x3="3.517354" y3="1.100829" z3="2.775984"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.038741" y3="0.189352" z3="0.872053"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.253925" y3="1.087811" z3="0.259094"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.364193" y3="-0.673705" z3="0.256877"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.547533" y3="0.095487" z3="1.151257"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.333015" y3="-0.803676" z3="1.763501"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.222558" y3="0.958158" z3="1.767340"/> | |
| 24 | <atom id="a14" elementType="C" x3="0.745500" y3="0.047889" z3="-0.139146"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.959654" y3="0.947112" z3="-0.751436"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.070788" y3="-0.814597" z3="-0.755304"/> | |
| 27 | <atom id="a17" elementType="C" x3="-0.745796" y3="-0.046982" z3="0.139880"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.959899" y3="-0.946591" z3="0.751615"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.071339" y3="0.815188" z3="0.756368"/> | |
| 30 | <atom id="a20" elementType="C" x3="-1.547664" y3="-0.094377" z3="-1.150636"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.333717" y3="0.805112" z3="-1.762609"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.222077" y3="-0.956555" z3="-1.767065"/> | |
| 33 | <atom id="a23" elementType="C" x3="-3.038847" y3="-0.189765" z3="-0.871833"/> | |
| 34 | <atom id="a24" elementType="H" x3="-3.253405" y3="-1.089569" z3="-0.260639"/> | |
| 35 | <atom id="a25" elementType="H" x3="-3.365304" y3="0.671931" z3="-0.255257"/> | |
| 36 | <atom id="a26" elementType="C" x3="-3.842519" y3="-0.237025" z3="-2.161492"/> | |
| 37 | <atom id="a27" elementType="H" x3="-3.627579" y3="0.662224" z3="-2.772545"/> | |
| 38 | <atom id="a28" elementType="H" x3="-3.516150" y3="-1.098733" z3="-2.777255"/> | |
| 39 | <atom id="a29" elementType="C" x3="-5.326232" y3="-0.331813" z3="-1.886367"/> | |
| 40 | <atom id="a30" elementType="H" x3="-5.575188" y3="-1.235704" z3="-1.314533"/> | |
| 41 | <atom id="a31" elementType="H" x3="-5.686859" y3="0.528956" z3="-1.307538"/> | |
| 42 | <atom id="a32" elementType="H" x3="-5.903256" y3="-0.364662" z3="-2.819228"/> | |
| 43 | </atomArray> | |
| 44 | <bondArray> | |
| 45 | <bond atomRefs2="a1 a2" order="1"/> | |
| 46 | <bond atomRefs2="a2 a3" order="1"/> | |
| 47 | <bond atomRefs2="a2 a4" order="1"/> | |
| 48 | <bond atomRefs2="a2 a5" order="1"/> | |
| 49 | <bond atomRefs2="a5 a6" order="1"/> | |
| 50 | <bond atomRefs2="a5 a7" order="1"/> | |
| 51 | <bond atomRefs2="a5 a8" order="1"/> | |
| 52 | <bond atomRefs2="a8 a9" order="1"/> | |
| 53 | <bond atomRefs2="a8 a10" order="1"/> | |
| 54 | <bond atomRefs2="a8 a11" order="1"/> | |
| 55 | <bond atomRefs2="a11 a12" order="1"/> | |
| 56 | <bond atomRefs2="a11 a13" order="1"/> | |
| 57 | <bond atomRefs2="a11 a14" order="1"/> | |
| 58 | <bond atomRefs2="a14 a15" order="1"/> | |
| 59 | <bond atomRefs2="a14 a16" order="1"/> | |
| 60 | <bond atomRefs2="a14 a17" order="1"/> | |
| 61 | <bond atomRefs2="a17 a18" order="1"/> | |
| 62 | <bond atomRefs2="a17 a19" order="1"/> | |
| 63 | <bond atomRefs2="a17 a20" order="1"/> | |
| 64 | <bond atomRefs2="a20 a21" order="1"/> | |
| 65 | <bond atomRefs2="a20 a22" order="1"/> | |
| 66 | <bond atomRefs2="a20 a23" order="1"/> | |
| 67 | <bond atomRefs2="a23 a24" order="1"/> | |
| 68 | <bond atomRefs2="a23 a25" order="1"/> | |
| 69 | <bond atomRefs2="a23 a26" order="1"/> | |
| 70 | <bond atomRefs2="a26 a27" order="1"/> | |
| 71 | <bond atomRefs2="a26 a28" order="1"/> | |
| 72 | <bond atomRefs2="a26 a29" order="1"/> | |
| 73 | <bond atomRefs2="a29 a30" order="1"/> | |
| 74 | <bond atomRefs2="a29 a31" order="1"/> | |
| 75 | <bond atomRefs2="a29 a32" order="1"/> | |
| 76 | </bondArray> | |
| 77 | <propertyList> | |
| 78 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 79 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">142.2817</scalar> | |
| 80 | </property> | |
| 81 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 82 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">142.1721507</scalar> | |
| 83 | </property> | |
| 84 | <property dictRef="cml:mp" title="Melting point"> | |
| 85 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-30</scalar> | |
| 86 | </property> | |
| 87 | <property dictRef="cml:bp" title="Boiling point"> | |
| 88 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">174</scalar> | |
| 89 | </property> | |
| 90 | </propertyList> | |
| 91 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_dodecane"> | |
| 7 | <formula concise=" C 12 H 26 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Dodecane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="6.463187" y3="-0.089441" z3="4.377929"/> | |
| 12 | <atom id="a2" elementType="C" x3="6.036084" y3="-0.095174" z3="3.367084"/> | |
| 13 | <atom id="a3" elementType="H" x3="6.447057" y3="0.771369" z3="2.832090"/> | |
| 14 | <atom id="a4" elementType="H" x3="6.405948" y3="-0.996076" z3="2.859589"/> | |
| 15 | <atom id="a5" elementType="C" x3="4.525111" y3="-0.059550" z3="3.409065"/> | |
| 16 | <atom id="a6" elementType="H" x3="4.142044" y3="-0.925753" z3="3.984544"/> | |
| 17 | <atom id="a7" elementType="H" x3="4.182751" y3="0.838177" z3="3.961449"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.928994" y3="-0.064199" z3="2.010498"/> | |
| 19 | <atom id="a9" elementType="H" x3="4.311779" y3="0.802213" z3="1.434243"/> | |
| 20 | <atom id="a10" elementType="H" x3="4.271303" y3="-0.962146" z3="1.457568"/> | |
| 21 | <atom id="a11" elementType="C" x3="2.410037" y3="-0.028900" z3="2.054783"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.027961" y3="-0.895982" z3="2.630572"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.068119" y3="0.868714" z3="2.608642"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.815954" y3="-0.032916" z3="0.655592"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.198117" y3="0.833907" z3="0.079448"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.157658" y3="-0.930723" z3="0.101942"/> | |
| 27 | <atom id="a17" elementType="C" x3="0.296870" y3="0.002339" z3="0.699897"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.085203" y3="-0.864646" z3="1.275845"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.045099" y3="0.900063" z3="1.253540"/> | |
| 30 | <atom id="a20" elementType="C" x3="-0.297089" y3="-0.002021" z3="-0.699354"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.085176" y3="0.864609" z3="-1.275721"/> | |
| 32 | <atom id="a22" elementType="H" x3="0.044561" y3="-0.900023" z3="-1.252725"/> | |
| 33 | <atom id="a23" elementType="C" x3="-1.816172" y3="0.033360" z3="-0.655153"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.198373" y3="-0.833594" z3="-0.079261"/> | |
| 35 | <atom id="a25" elementType="H" x3="-2.158113" y3="0.931099" z3="-0.101513"/> | |
| 36 | <atom id="a26" elementType="C" x3="-2.410063" y3="0.029110" z3="-2.054425"/> | |
| 37 | <atom id="a27" elementType="H" x3="-2.028142" y3="0.896081" z3="-2.630509"/> | |
| 38 | <atom id="a28" elementType="H" x3="-2.067957" y3="-0.868561" z3="-2.608047"/> | |
| 39 | <atom id="a29" elementType="C" x3="-3.929045" y3="0.063758" z3="-2.010446"/> | |
| 40 | <atom id="a30" elementType="H" x3="-4.311563" y3="-0.804066" z3="-1.436173"/> | |
| 41 | <atom id="a31" elementType="H" x3="-4.272102" y3="0.960418" z3="-1.455849"/> | |
| 42 | <atom id="a32" elementType="C" x3="-4.524740" y3="0.061366" z3="-3.409201"/> | |
| 43 | <atom id="a33" elementType="H" x3="-4.142945" y3="0.929399" z3="-3.982790"/> | |
| 44 | <atom id="a34" elementType="H" x3="-4.180837" y3="-0.834583" z3="-3.963482"/> | |
| 45 | <atom id="a35" elementType="C" x3="-6.035786" y3="0.094097" z3="-3.367676"/> | |
| 46 | <atom id="a36" elementType="H" x3="-6.445404" y3="-0.777032" z3="-2.839168"/> | |
| 47 | <atom id="a37" elementType="H" x3="-6.407733" y3="0.990684" z3="-2.854064"/> | |
| 48 | <atom id="a38" elementType="H" x3="-6.462349" y3="0.094624" z3="-4.378773"/> | |
| 49 | </atomArray> | |
| 50 | <bondArray> | |
| 51 | <bond atomRefs2="a1 a2" order="1"/> | |
| 52 | <bond atomRefs2="a2 a3" order="1"/> | |
| 53 | <bond atomRefs2="a2 a4" order="1"/> | |
| 54 | <bond atomRefs2="a2 a5" order="1"/> | |
| 55 | <bond atomRefs2="a5 a6" order="1"/> | |
| 56 | <bond atomRefs2="a5 a7" order="1"/> | |
| 57 | <bond atomRefs2="a5 a8" order="1"/> | |
| 58 | <bond atomRefs2="a8 a9" order="1"/> | |
| 59 | <bond atomRefs2="a8 a10" order="1"/> | |
| 60 | <bond atomRefs2="a8 a11" order="1"/> | |
| 61 | <bond atomRefs2="a11 a12" order="1"/> | |
| 62 | <bond atomRefs2="a11 a13" order="1"/> | |
| 63 | <bond atomRefs2="a11 a14" order="1"/> | |
| 64 | <bond atomRefs2="a14 a15" order="1"/> | |
| 65 | <bond atomRefs2="a14 a16" order="1"/> | |
| 66 | <bond atomRefs2="a14 a17" order="1"/> | |
| 67 | <bond atomRefs2="a17 a18" order="1"/> | |
| 68 | <bond atomRefs2="a17 a19" order="1"/> | |
| 69 | <bond atomRefs2="a17 a20" order="1"/> | |
| 70 | <bond atomRefs2="a20 a21" order="1"/> | |
| 71 | <bond atomRefs2="a20 a22" order="1"/> | |
| 72 | <bond atomRefs2="a20 a23" order="1"/> | |
| 73 | <bond atomRefs2="a23 a24" order="1"/> | |
| 74 | <bond atomRefs2="a23 a25" order="1"/> | |
| 75 | <bond atomRefs2="a23 a26" order="1"/> | |
| 76 | <bond atomRefs2="a26 a27" order="1"/> | |
| 77 | <bond atomRefs2="a26 a28" order="1"/> | |
| 78 | <bond atomRefs2="a26 a29" order="1"/> | |
| 79 | <bond atomRefs2="a29 a30" order="1"/> | |
| 80 | <bond atomRefs2="a29 a31" order="1"/> | |
| 81 | <bond atomRefs2="a29 a32" order="1"/> | |
| 82 | <bond atomRefs2="a32 a33" order="1"/> | |
| 83 | <bond atomRefs2="a32 a34" order="1"/> | |
| 84 | <bond atomRefs2="a32 a35" order="1"/> | |
| 85 | <bond atomRefs2="a35 a36" order="1"/> | |
| 86 | <bond atomRefs2="a35 a37" order="1"/> | |
| 87 | <bond atomRefs2="a35 a38" order="1"/> | |
| 88 | </bondArray> | |
| 89 | <propertyList> | |
| 90 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 91 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">170.3348</scalar> | |
| 92 | </property> | |
| 93 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 94 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">170.2034508</scalar> | |
| 95 | </property> | |
| 96 | <property dictRef="cml:mp" title="Melting point"> | |
| 97 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-10</scalar> | |
| 98 | </property> | |
| 99 | <property dictRef="cml:bp" title="Boiling point"> | |
| 100 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">216</scalar> | |
| 101 | </property> | |
| 102 | </propertyList> | |
| 103 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_eicosane"> | |
| 7 | <formula concise=" C 20 H 42 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Eicosane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="11.746063" y3="0.075112" z3="5.152021"/> | |
| 12 | <atom id="a2" elementType="C" x3="11.151247" y3="-0.004223" z3="4.233251"/> | |
| 13 | <atom id="a3" elementType="H" x3="11.482354" y3="0.795735" z3="3.557645"/> | |
| 14 | <atom id="a4" elementType="H" x3="11.408879" y3="-0.959587" z3="3.756934"/> | |
| 15 | <atom id="a5" elementType="C" x3="9.671181" y3="0.090944" z3="4.527240"/> | |
| 16 | <atom id="a6" elementType="H" x3="9.374468" y3="-0.706306" z3="5.237572"/> | |
| 17 | <atom id="a7" elementType="H" x3="9.448385" y3="1.045989" z3="5.043482"/> | |
| 18 | <atom id="a8" elementType="C" x3="8.843115" y3="-0.014969" z3="3.256640"/> | |
| 19 | <atom id="a9" elementType="H" x3="9.139246" y3="0.782523" z3="2.545608"/> | |
| 20 | <atom id="a10" elementType="H" x3="9.065863" y3="-0.970192" z3="2.739780"/> | |
| 21 | <atom id="a11" elementType="C" x3="7.355604" y3="0.080158" z3="3.554488"/> | |
| 22 | <atom id="a12" elementType="H" x3="7.060026" y3="-0.718585" z3="4.264414"/> | |
| 23 | <atom id="a13" elementType="H" x3="7.133589" y3="1.034770" z3="4.072945"/> | |
| 24 | <atom id="a14" elementType="C" x3="6.529241" y3="-0.024171" z3="2.282911"/> | |
| 25 | <atom id="a15" elementType="H" x3="6.824506" y3="0.774522" z3="1.572787"/> | |
| 26 | <atom id="a16" elementType="H" x3="6.751361" y3="-0.978747" z3="1.764460"/> | |
| 27 | <atom id="a17" elementType="C" x3="5.041683" y3="0.070362" z3="2.581334"/> | |
| 28 | <atom id="a18" elementType="H" x3="4.746525" y3="-0.728945" z3="3.290806"/> | |
| 29 | <atom id="a19" elementType="H" x3="4.819574" y3="1.024589" z3="3.100468"/> | |
| 30 | <atom id="a20" elementType="C" x3="4.214946" y3="-0.033373" z3="1.309953"/> | |
| 31 | <atom id="a21" elementType="H" x3="4.509823" y3="0.765757" z3="0.600165"/> | |
| 32 | <atom id="a22" elementType="H" x3="4.436969" y3="-0.987642" z3="0.790898"/> | |
| 33 | <atom id="a23" elementType="C" x3="2.727475" y3="0.060799" z3="1.609019"/> | |
| 34 | <atom id="a24" elementType="H" x3="2.432680" y3="-0.738937" z3="2.318156"/> | |
| 35 | <atom id="a25" elementType="H" x3="2.505410" y3="1.014712" z3="2.128735"/> | |
| 36 | <atom id="a26" elementType="C" x3="1.900392" y3="-0.042379" z3="0.337824"/> | |
| 37 | <atom id="a27" elementType="H" x3="2.195028" y3="0.757130" z3="-0.371630"/> | |
| 38 | <atom id="a28" elementType="H" x3="2.122389" y3="-0.996380" z3="-0.181743"/> | |
| 39 | <atom id="a29" elementType="C" x3="0.412947" y3="0.051483" z3="0.637102"/> | |
| 40 | <atom id="a30" elementType="H" x3="0.118250" y3="-0.748636" z3="1.345846"/> | |
| 41 | <atom id="a31" elementType="H" x3="0.190774" y3="1.005095" z3="1.157313"/> | |
| 42 | <atom id="a32" elementType="C" x3="-0.414048" y3="-0.051160" z3="-0.634188"/> | |
| 43 | <atom id="a33" elementType="H" x3="-0.119504" y3="0.748826" z3="-1.343153"/> | |
| 44 | <atom id="a34" elementType="H" x3="-0.191738" y3="-1.004800" z3="-1.154283"/> | |
| 45 | <atom id="a35" elementType="C" x3="-1.901572" y3="0.042151" z3="-0.335143"/> | |
| 46 | <atom id="a36" elementType="H" x3="-2.196212" y3="-0.758439" z3="0.373080"/> | |
| 47 | <atom id="a37" elementType="H" x3="-2.124113" y3="0.995428" z3="0.185525"/> | |
| 48 | <atom id="a38" elementType="C" x3="-2.728165" y3="-0.060028" z3="-1.606739"/> | |
| 49 | <atom id="a39" elementType="H" x3="-2.433616" y3="0.740435" z3="-2.315175"/> | |
| 50 | <atom id="a40" elementType="H" x3="-2.505415" y3="-1.013326" z3="-2.127278"/> | |
| 51 | <atom id="a41" elementType="C" x3="-4.215828" y3="0.032693" z3="-1.308203"/> | |
| 52 | <atom id="a42" elementType="H" x3="-4.510530" y3="-0.768304" z3="-0.600466"/> | |
| 53 | <atom id="a43" elementType="H" x3="-4.438894" y3="0.985667" z3="-0.787199"/> | |
| 54 | <atom id="a44" elementType="C" x3="-5.041764" y3="-0.069178" z3="-2.580247"/> | |
| 55 | <atom id="a45" elementType="H" x3="-4.747127" y3="0.731721" z3="-3.288151"/> | |
| 56 | <atom id="a46" elementType="H" x3="-4.818402" y3="-1.022156" z3="-3.101118"/> | |
| 57 | <atom id="a47" elementType="C" x3="-6.529625" y3="0.022859" z3="-2.282541"/> | |
| 58 | <atom id="a48" elementType="H" x3="-6.824520" y3="-0.778701" z3="-1.575519"/> | |
| 59 | <atom id="a49" elementType="H" x3="-6.753327" y3="0.975396" z3="-1.761012"/> | |
| 60 | <atom id="a50" elementType="C" x3="-7.354845" y3="-0.078386" z3="-3.555106"/> | |
| 61 | <atom id="a51" elementType="H" x3="-7.060252" y3="0.723259" z3="-4.262185"/> | |
| 62 | <atom id="a52" elementType="H" x3="-7.130716" y3="-1.030788" z3="-4.076698"/> | |
| 63 | <atom id="a53" elementType="C" x3="-8.842785" y3="0.012601" z3="-3.258142"/> | |
| 64 | <atom id="a54" elementType="H" x3="-9.138362" y3="-0.790091" z3="-2.552783"/> | |
| 65 | <atom id="a55" elementType="H" x3="-9.067722" y3="0.964073" z3="-2.735310"/> | |
| 66 | <atom id="a56" elementType="C" x3="-9.669344" y3="-0.086619" z3="-4.530263"/> | |
| 67 | <atom id="a57" elementType="H" x3="-9.373903" y3="0.716000" z3="-5.235083"/> | |
| 68 | <atom id="a58" elementType="H" x3="-9.443786" y3="-1.037628" z3="-5.052695"/> | |
| 69 | <atom id="a59" elementType="C" x3="-11.149939" y3="0.002705" z3="-4.237146"/> | |
| 70 | <atom id="a60" elementType="H" x3="-11.480552" y3="-0.805863" z3="-3.571642"/> | |
| 71 | <atom id="a61" elementType="H" x3="-11.409997" y3="0.951918" z3="-3.749937"/> | |
| 72 | <atom id="a62" elementType="H" x3="-11.743377" y3="-0.066876" z3="-5.157615"/> | |
| 73 | </atomArray> | |
| 74 | <bondArray> | |
| 75 | <bond atomRefs2="a1 a2" order="1"/> | |
| 76 | <bond atomRefs2="a2 a3" order="1"/> | |
| 77 | <bond atomRefs2="a2 a4" order="1"/> | |
| 78 | <bond atomRefs2="a2 a5" order="1"/> | |
| 79 | <bond atomRefs2="a5 a6" order="1"/> | |
| 80 | <bond atomRefs2="a5 a7" order="1"/> | |
| 81 | <bond atomRefs2="a5 a8" order="1"/> | |
| 82 | <bond atomRefs2="a8 a9" order="1"/> | |
| 83 | <bond atomRefs2="a8 a10" order="1"/> | |
| 84 | <bond atomRefs2="a8 a11" order="1"/> | |
| 85 | <bond atomRefs2="a11 a12" order="1"/> | |
| 86 | <bond atomRefs2="a11 a13" order="1"/> | |
| 87 | <bond atomRefs2="a11 a14" order="1"/> | |
| 88 | <bond atomRefs2="a14 a15" order="1"/> | |
| 89 | <bond atomRefs2="a14 a16" order="1"/> | |
| 90 | <bond atomRefs2="a14 a17" order="1"/> | |
| 91 | <bond atomRefs2="a17 a18" order="1"/> | |
| 92 | <bond atomRefs2="a17 a19" order="1"/> | |
| 93 | <bond atomRefs2="a17 a20" order="1"/> | |
| 94 | <bond atomRefs2="a20 a21" order="1"/> | |
| 95 | <bond atomRefs2="a20 a22" order="1"/> | |
| 96 | <bond atomRefs2="a20 a23" order="1"/> | |
| 97 | <bond atomRefs2="a23 a24" order="1"/> | |
| 98 | <bond atomRefs2="a23 a25" order="1"/> | |
| 99 | <bond atomRefs2="a23 a26" order="1"/> | |
| 100 | <bond atomRefs2="a26 a27" order="1"/> | |
| 101 | <bond atomRefs2="a26 a28" order="1"/> | |
| 102 | <bond atomRefs2="a26 a29" order="1"/> | |
| 103 | <bond atomRefs2="a29 a30" order="1"/> | |
| 104 | <bond atomRefs2="a29 a31" order="1"/> | |
| 105 | <bond atomRefs2="a29 a32" order="1"/> | |
| 106 | <bond atomRefs2="a32 a33" order="1"/> | |
| 107 | <bond atomRefs2="a32 a34" order="1"/> | |
| 108 | <bond atomRefs2="a32 a35" order="1"/> | |
| 109 | <bond atomRefs2="a35 a36" order="1"/> | |
| 110 | <bond atomRefs2="a35 a37" order="1"/> | |
| 111 | <bond atomRefs2="a35 a38" order="1"/> | |
| 112 | <bond atomRefs2="a38 a39" order="1"/> | |
| 113 | <bond atomRefs2="a38 a40" order="1"/> | |
| 114 | <bond atomRefs2="a38 a41" order="1"/> | |
| 115 | <bond atomRefs2="a41 a42" order="1"/> | |
| 116 | <bond atomRefs2="a41 a43" order="1"/> | |
| 117 | <bond atomRefs2="a41 a44" order="1"/> | |
| 118 | <bond atomRefs2="a44 a45" order="1"/> | |
| 119 | <bond atomRefs2="a44 a46" order="1"/> | |
| 120 | <bond atomRefs2="a44 a47" order="1"/> | |
| 121 | <bond atomRefs2="a47 a48" order="1"/> | |
| 122 | <bond atomRefs2="a47 a49" order="1"/> | |
| 123 | <bond atomRefs2="a47 a50" order="1"/> | |
| 124 | <bond atomRefs2="a50 a51" order="1"/> | |
| 125 | <bond atomRefs2="a50 a52" order="1"/> | |
| 126 | <bond atomRefs2="a50 a53" order="1"/> | |
| 127 | <bond atomRefs2="a53 a54" order="1"/> | |
| 128 | <bond atomRefs2="a53 a55" order="1"/> | |
| 129 | <bond atomRefs2="a53 a56" order="1"/> | |
| 130 | <bond atomRefs2="a56 a57" order="1"/> | |
| 131 | <bond atomRefs2="a56 a58" order="1"/> | |
| 132 | <bond atomRefs2="a56 a59" order="1"/> | |
| 133 | <bond atomRefs2="a59 a60" order="1"/> | |
| 134 | <bond atomRefs2="a59 a61" order="1"/> | |
| 135 | <bond atomRefs2="a59 a62" order="1"/> | |
| 136 | </bondArray> | |
| 137 | <propertyList> | |
| 138 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 139 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">282.5475</scalar> | |
| 140 | </property> | |
| 141 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 142 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">282.3286513</scalar> | |
| 143 | </property> | |
| 144 | <property dictRef="cml:mp" title="Melting point"> | |
| 145 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">36</scalar> | |
| 146 | </property> | |
| 147 | <property dictRef="cml:bp" title="Boiling point"> | |
| 148 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">343</scalar> | |
| 149 | </property> | |
| 150 | </propertyList> | |
| 151 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethane"> | |
| 7 | <formula concise=" C 2 H 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H6/c1-2/h1-2H3"/> | |
| 9 | <name convention="IUPAC">Ethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.185080" y3="-0.003838" z3="0.987524"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.751621" y3="-0.022441" z3="-0.020839"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.166929" y3="0.833015" z3="-0.569312"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.115519" y3="-0.932892" z3="-0.514525"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.751587" y3="0.022496" z3="0.020891"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.166882" y3="-0.833372" z3="0.568699"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.115691" y3="0.932608" z3="0.515082"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.184988" y3="0.004424" z3="-0.987522"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a2 a3" order="1"/> | |
| 23 | <bond atomRefs2="a2 a4" order="1"/> | |
| 24 | <bond atomRefs2="a2 a5" order="1"/> | |
| 25 | <bond atomRefs2="a5 a6" order="1"/> | |
| 26 | <bond atomRefs2="a5 a7" order="1"/> | |
| 27 | <bond atomRefs2="a5 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">30.0690</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">30.0469502</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-172</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-88</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_heptane"> | |
| 7 | <formula concise=" C 7 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Heptane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.243709" y3="0.016084" z3="1.962253"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.625409" y3="0.003571" z3="1.055729"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.907701" y3="0.877567" z3="0.453692"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.903035" y3="-0.890314" z3="0.481390"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.152131" y3="0.012620" z3="1.395537"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.905277" y3="-0.860430" z3="2.031994"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.910385" y3="0.903974" z3="2.008154"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.291517" y3="-0.001931" z3="0.142357"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.538243" y3="0.871077" z3="-0.495012"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.532897" y3="-0.893685" z3="-0.470609"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.189143" y3="0.007184" z3="0.485895"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.435175" y3="-0.866261" z3="1.123006"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.430008" y3="0.898860" z3="1.099308"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.047818" y3="-0.007288" z3="-0.768198"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.802189" y3="0.865650" z3="-1.406084"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.807847" y3="-0.899113" z3="-1.381613"/> | |
| 27 | <atom id="a17" elementType="C" x3="-2.529302" y3="0.002057" z3="-0.426711"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.774373" y3="-0.870806" z3="0.210691"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.768990" y3="0.893584" z3="0.186463"/> | |
| 30 | <atom id="a20" elementType="C" x3="-3.384923" y3="-0.012628" z3="-1.673170"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.189561" y3="0.861135" z3="-2.309076"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.197450" y3="-0.906757" z3="-2.282561"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.453520" y3="-0.004151" z3="-1.423433"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="1"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a2 a4" order="1"/> | |
| 39 | <bond atomRefs2="a2 a5" order="1"/> | |
| 40 | <bond atomRefs2="a5 a6" order="1"/> | |
| 41 | <bond atomRefs2="a5 a7" order="1"/> | |
| 42 | <bond atomRefs2="a5 a8" order="1"/> | |
| 43 | <bond atomRefs2="a8 a9" order="1"/> | |
| 44 | <bond atomRefs2="a8 a10" order="1"/> | |
| 45 | <bond atomRefs2="a8 a11" order="1"/> | |
| 46 | <bond atomRefs2="a11 a12" order="1"/> | |
| 47 | <bond atomRefs2="a11 a13" order="1"/> | |
| 48 | <bond atomRefs2="a11 a14" order="1"/> | |
| 49 | <bond atomRefs2="a14 a15" order="1"/> | |
| 50 | <bond atomRefs2="a14 a16" order="1"/> | |
| 51 | <bond atomRefs2="a14 a17" order="1"/> | |
| 52 | <bond atomRefs2="a17 a18" order="1"/> | |
| 53 | <bond atomRefs2="a17 a19" order="1"/> | |
| 54 | <bond atomRefs2="a17 a20" order="1"/> | |
| 55 | <bond atomRefs2="a20 a21" order="1"/> | |
| 56 | <bond atomRefs2="a20 a22" order="1"/> | |
| 57 | <bond atomRefs2="a20 a23" order="1"/> | |
| 58 | </bondArray> | |
| 59 | <propertyList> | |
| 60 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.2019</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.1252005</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:mp" title="Melting point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-91</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:bp" title="Boiling point"> | |
| 70 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">98</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hexadecane"> | |
| 7 | <formula concise=" C 16 H 34 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Hexadecane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="9.179502" y3="-0.607697" z3="4.668916"/> | |
| 12 | <atom id="a2" elementType="C" x3="8.638328" y3="-0.538102" z3="3.716803"/> | |
| 13 | <atom id="a3" elementType="H" x3="8.999597" y3="0.360326" z3="3.198780"/> | |
| 14 | <atom id="a4" elementType="H" x3="8.931458" y3="-1.404189" z3="3.108563"/> | |
| 15 | <atom id="a5" elementType="C" x3="7.143180" y3="-0.491785" z3="3.936912"/> | |
| 16 | <atom id="a6" elementType="H" x3="6.814294" y3="-1.392918" z3="4.491943"/> | |
| 17 | <atom id="a7" elementType="H" x3="6.882511" y3="0.367792" z3="4.586122"/> | |
| 18 | <atom id="a8" elementType="C" x3="6.389369" y3="-0.392257" z3="2.620396"/> | |
| 19 | <atom id="a9" elementType="H" x3="6.718344" y3="0.508806" z3="2.064393"/> | |
| 20 | <atom id="a10" elementType="H" x3="6.649433" y3="-1.252356" z3="1.970913"/> | |
| 21 | <atom id="a11" elementType="C" x3="4.886622" y3="-0.345384" z3="2.843788"/> | |
| 22 | <atom id="a12" elementType="H" x3="4.558301" y3="-1.247104" z3="3.399197"/> | |
| 23 | <atom id="a13" elementType="H" x3="4.627194" y3="0.514319" z3="3.494182"/> | |
| 24 | <atom id="a14" elementType="C" x3="4.134618" y3="-0.245047" z3="1.526567"/> | |
| 25 | <atom id="a15" elementType="H" x3="4.463430" y3="0.656087" z3="0.970486"/> | |
| 26 | <atom id="a16" elementType="H" x3="4.393347" y3="-1.105222" z3="0.876565"/> | |
| 27 | <atom id="a17" elementType="C" x3="2.631814" y3="-0.197321" z3="1.750447"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.303249" y3="-1.098657" z3="2.306333"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.373003" y3="0.662816" z3="2.400518"/> | |
| 30 | <atom id="a20" elementType="C" x3="1.879386" y3="-0.097267" z3="0.433449"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.208132" y3="0.803641" z3="-0.123049"/> | |
| 32 | <atom id="a22" elementType="H" x3="2.137690" y3="-0.957712" z3="-0.216387"/> | |
| 33 | <atom id="a23" elementType="C" x3="0.376681" y3="-0.049188" z3="0.657912"/> | |
| 34 | <atom id="a24" elementType="H" x3="0.048163" y3="-0.950213" z3="1.214342"/> | |
| 35 | <atom id="a25" elementType="H" x3="0.118272" y3="0.811273" z3="1.307701"/> | |
| 36 | <atom id="a26" elementType="C" x3="-0.376104" y3="0.050424" z3="-0.658912"/> | |
| 37 | <atom id="a27" elementType="H" x3="-0.047513" y3="0.951146" z3="-1.215779"/> | |
| 38 | <atom id="a28" elementType="H" x3="-0.117935" y3="-0.810262" z3="-1.308462"/> | |
| 39 | <atom id="a29" elementType="C" x3="-1.878776" y3="0.098544" z3="-0.434282"/> | |
| 40 | <atom id="a30" elementType="H" x3="-2.207273" y3="-0.802256" z3="0.122519"/> | |
| 41 | <atom id="a31" elementType="H" x3="-2.137227" y3="0.959241" z3="0.215196"/> | |
| 42 | <atom id="a32" elementType="C" x3="-2.631512" y3="0.197571" z3="-1.751176"/> | |
| 43 | <atom id="a33" elementType="H" x3="-2.302989" y3="1.098182" z3="-2.308275"/> | |
| 44 | <atom id="a34" elementType="H" x3="-2.373129" y3="-0.663288" z3="-2.400422"/> | |
| 45 | <atom id="a35" elementType="C" x3="-4.134251" y3="0.245506" z3="-1.526849"/> | |
| 46 | <atom id="a36" elementType="H" x3="-4.462769" y3="-0.655292" z3="-0.970055"/> | |
| 47 | <atom id="a37" elementType="H" x3="-4.392945" y3="1.106200" z3="-0.877470"/> | |
| 48 | <atom id="a38" elementType="C" x3="-4.886799" y3="0.344420" z3="-2.843869"/> | |
| 49 | <atom id="a39" elementType="H" x3="-4.558508" y3="1.245211" z3="-3.400819"/> | |
| 50 | <atom id="a40" elementType="H" x3="-4.627950" y3="-0.516237" z3="-3.493201"/> | |
| 51 | <atom id="a41" elementType="C" x3="-6.389440" y3="0.391737" z3="-2.619852"/> | |
| 52 | <atom id="a42" elementType="H" x3="-6.718388" y3="-0.509467" z3="-2.064092"/> | |
| 53 | <atom id="a43" elementType="H" x3="-6.649150" y3="1.251739" z3="-1.970063"/> | |
| 54 | <atom id="a44" elementType="C" x3="-7.143757" y3="0.491538" z3="-3.936048"/> | |
| 55 | <atom id="a45" elementType="H" x3="-6.814988" y3="1.392559" z3="-4.491335"/> | |
| 56 | <atom id="a46" elementType="H" x3="-6.883562" y3="-0.368050" z3="-4.585391"/> | |
| 57 | <atom id="a47" elementType="C" x3="-8.638828" y3="0.537808" z3="-3.715383"/> | |
| 58 | <atom id="a48" elementType="H" x3="-9.000381" y3="-0.362643" z3="-3.201096"/> | |
| 59 | <atom id="a49" elementType="H" x3="-8.931578" y3="1.401546" z3="-3.103573"/> | |
| 60 | <atom id="a50" elementType="H" x3="-9.180161" y3="0.611484" z3="-4.667116"/> | |
| 61 | </atomArray> | |
| 62 | <bondArray> | |
| 63 | <bond atomRefs2="a1 a2" order="1"/> | |
| 64 | <bond atomRefs2="a2 a3" order="1"/> | |
| 65 | <bond atomRefs2="a2 a4" order="1"/> | |
| 66 | <bond atomRefs2="a2 a5" order="1"/> | |
| 67 | <bond atomRefs2="a5 a6" order="1"/> | |
| 68 | <bond atomRefs2="a5 a7" order="1"/> | |
| 69 | <bond atomRefs2="a5 a8" order="1"/> | |
| 70 | <bond atomRefs2="a8 a9" order="1"/> | |
| 71 | <bond atomRefs2="a8 a10" order="1"/> | |
| 72 | <bond atomRefs2="a8 a11" order="1"/> | |
| 73 | <bond atomRefs2="a11 a12" order="1"/> | |
| 74 | <bond atomRefs2="a11 a13" order="1"/> | |
| 75 | <bond atomRefs2="a11 a14" order="1"/> | |
| 76 | <bond atomRefs2="a14 a15" order="1"/> | |
| 77 | <bond atomRefs2="a14 a16" order="1"/> | |
| 78 | <bond atomRefs2="a14 a17" order="1"/> | |
| 79 | <bond atomRefs2="a17 a18" order="1"/> | |
| 80 | <bond atomRefs2="a17 a19" order="1"/> | |
| 81 | <bond atomRefs2="a17 a20" order="1"/> | |
| 82 | <bond atomRefs2="a20 a21" order="1"/> | |
| 83 | <bond atomRefs2="a20 a22" order="1"/> | |
| 84 | <bond atomRefs2="a20 a23" order="1"/> | |
| 85 | <bond atomRefs2="a23 a24" order="1"/> | |
| 86 | <bond atomRefs2="a23 a25" order="1"/> | |
| 87 | <bond atomRefs2="a23 a26" order="1"/> | |
| 88 | <bond atomRefs2="a26 a27" order="1"/> | |
| 89 | <bond atomRefs2="a26 a28" order="1"/> | |
| 90 | <bond atomRefs2="a26 a29" order="1"/> | |
| 91 | <bond atomRefs2="a29 a30" order="1"/> | |
| 92 | <bond atomRefs2="a29 a31" order="1"/> | |
| 93 | <bond atomRefs2="a29 a32" order="1"/> | |
| 94 | <bond atomRefs2="a32 a33" order="1"/> | |
| 95 | <bond atomRefs2="a32 a34" order="1"/> | |
| 96 | <bond atomRefs2="a32 a35" order="1"/> | |
| 97 | <bond atomRefs2="a35 a36" order="1"/> | |
| 98 | <bond atomRefs2="a35 a37" order="1"/> | |
| 99 | <bond atomRefs2="a35 a38" order="1"/> | |
| 100 | <bond atomRefs2="a38 a39" order="1"/> | |
| 101 | <bond atomRefs2="a38 a40" order="1"/> | |
| 102 | <bond atomRefs2="a38 a41" order="1"/> | |
| 103 | <bond atomRefs2="a41 a42" order="1"/> | |
| 104 | <bond atomRefs2="a41 a43" order="1"/> | |
| 105 | <bond atomRefs2="a41 a44" order="1"/> | |
| 106 | <bond atomRefs2="a44 a45" order="1"/> | |
| 107 | <bond atomRefs2="a44 a46" order="1"/> | |
| 108 | <bond atomRefs2="a44 a47" order="1"/> | |
| 109 | <bond atomRefs2="a47 a48" order="1"/> | |
| 110 | <bond atomRefs2="a47 a49" order="1"/> | |
| 111 | <bond atomRefs2="a47 a50" order="1"/> | |
| 112 | </bondArray> | |
| 113 | <propertyList> | |
| 114 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 115 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">226.4412</scalar> | |
| 116 | </property> | |
| 117 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 118 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">226.2660511</scalar> | |
| 119 | </property> | |
| 120 | <property dictRef="cml:mp" title="Melting point"> | |
| 121 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">18</scalar> | |
| 122 | </property> | |
| 123 | <property dictRef="cml:bp" title="Boiling point"> | |
| 124 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">287</scalar> | |
| 125 | </property> | |
| 126 | </propertyList> | |
| 127 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hexane"> | |
| 7 | <formula concise=" C 6 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Hexane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.665157" y3="-0.345840" z3="1.672756"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.056718" y3="-0.276527" z3="0.762125"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.415129" y3="0.591682" z3="0.193118"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.266171" y3="-1.169791" z3="0.158659"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.585853" y3="-0.158726" z3="1.091933"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.262556" y3="-1.029856" z3="1.695949"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.411604" y3="0.728001" z3="1.733504"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.738973" y3="-0.060149" z3="-0.166787"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.062782" y3="0.810393" z3="-0.772233"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.912033" y3="-0.947720" z3="-0.808251"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.739005" y3="0.059697" z3="0.166867"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.062709" y3="-0.810740" z3="0.772487"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.912213" y3="0.947504" z3="0.808017"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.585929" y3="0.157482" z3="-1.091883"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.261387" y3="1.026911" z3="-1.697699"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.413222" y3="-0.730677" z3="-1.731847"/> | |
| 27 | <atom id="a17" elementType="C" x3="-3.056576" y3="0.278006" z3="-0.762086"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.416754" y3="-0.590118" z3="-0.194096"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.264425" y3="1.171129" z3="-0.157800"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.664764" y3="0.349342" z3="-1.672737"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a4" order="1"/> | |
| 36 | <bond atomRefs2="a2 a5" order="1"/> | |
| 37 | <bond atomRefs2="a5 a6" order="1"/> | |
| 38 | <bond atomRefs2="a5 a7" order="1"/> | |
| 39 | <bond atomRefs2="a5 a8" order="1"/> | |
| 40 | <bond atomRefs2="a8 a9" order="1"/> | |
| 41 | <bond atomRefs2="a8 a10" order="1"/> | |
| 42 | <bond atomRefs2="a8 a11" order="1"/> | |
| 43 | <bond atomRefs2="a11 a12" order="1"/> | |
| 44 | <bond atomRefs2="a11 a13" order="1"/> | |
| 45 | <bond atomRefs2="a11 a14" order="1"/> | |
| 46 | <bond atomRefs2="a14 a15" order="1"/> | |
| 47 | <bond atomRefs2="a14 a16" order="1"/> | |
| 48 | <bond atomRefs2="a14 a17" order="1"/> | |
| 49 | <bond atomRefs2="a17 a18" order="1"/> | |
| 50 | <bond atomRefs2="a17 a19" order="1"/> | |
| 51 | <bond atomRefs2="a17 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1754</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.1095504</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:mp" title="Melting point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-95</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:bp" title="Boiling point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">68</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Alkanes</title> | |
| 4 | <title xml:lang="de">Alkane</title> | |
| 5 | <title xml:lang="es">Alcanos</title> | |
| 6 | <title xml:lang="fr">Alcanes</title> | |
| 7 | <title xml:lang="nl">Alkanen</title> | |
| 8 | <title xml:lang="tw">Alkanes 烷類</title> | |
| 9 | <entry id="CS_1R_2S-1_2-dimethylcyclopentane"> | |
| 10 | <name xml:lang="en">(1R,2S)-1,2-Dimethylcyclopentane</name> | |
| 11 | <name xml:lang="de">(1R,2S)-1,2-Dimethylcyclopentan</name> | |
| 12 | <name xml:lang="fr">(1R,2S)-1,2-Diméthylcyclopentane</name> | |
| 13 | <name xml:lang="tw">(1R,2S)-1,2-Dimethylcyclopentane (1R,2S)-1,2-二甲基環戊烷</name> | |
| 14 | <filename>1R_2S-1_2-dimethylcyclopentane</filename> | |
| 15 | <authors>Jerome Pansanel</authors> | |
| 16 | <date>2006-05-10</date> | |
| 17 | </entry> | |
| 18 | <entry id="CS_1R_3S-1_3-dimethylcyclopentane"> | |
| 19 | <name xml:lang="en">(1R,3S)-1,3-Dimethylcyclopentane</name> | |
| 20 | <name xml:lang="de">(1R,3S)-1,3-Dimethylcyclopentan</name> | |
| 21 | <name xml:lang="fr">(1R,3S)-1,3-Diméthylcyclopentane</name> | |
| 22 | <name xml:lang="tw">(1R,3S)-1,3-Dimethylcyclopentane (1R,3S)-1,3-二甲基環戊烷</name> | |
| 23 | <filename>1R_3S-1_3-dimethylcyclopentane</filename> | |
| 24 | <authors>Jerome Pansanel</authors> | |
| 25 | <date>2006-05-10</date> | |
| 26 | </entry> | |
| 27 | <entry id="CS_2_3_4-trimethylpentane"> | |
| 28 | <name xml:lang="en">2,3,4-Trimethylpentane</name> | |
| 29 | <name xml:lang="de">2,3,4-Trimethylpentan</name> | |
| 30 | <name xml:lang="fr">2,3,4-Triméthylpentane</name> | |
| 31 | <name xml:lang="tw">2,3,4-Trimethylpentane 2,3,4-三甲基戊烷</name> | |
| 32 | <filename>2_3_4-trimethylpentane</filename> | |
| 33 | <authors>Jerome Pansanel</authors> | |
| 34 | <date>2006-05-10</date> | |
| 35 | </entry> | |
| 36 | <entry id="CS_2_3-dimethylbutane"> | |
| 37 | <name xml:lang="en">2,3-Dimethylbutane</name> | |
| 38 | <name xml:lang="de">2,3-Dimethylbutan</name> | |
| 39 | <name xml:lang="fr">2,3-Diméthylbutane</name> | |
| 40 | <name xml:lang="tw">2,3-Dimethylbutane 2,3-二甲基丁烷</name> | |
| 41 | <filename>2_3-dimethylbutane</filename> | |
| 42 | <authors>Jerome Pansanel</authors> | |
| 43 | <date>2006-05-10</date> | |
| 44 | </entry> | |
| 45 | <entry id="CS_2-methylbutane"> | |
| 46 | <name xml:lang="en">2-Methylbutane</name> | |
| 47 | <name xml:lang="de">2-Methylbutan</name> | |
| 48 | <name xml:lang="fr">2-Méthylbutane</name> | |
| 49 | <name xml:lang="tw">2-Methylbutane 2-甲基丁烷</name> | |
| 50 | <filename>2-methylbutane</filename> | |
| 51 | <authors>Jerome Pansanel</authors> | |
| 52 | <date>2006-05-10</date> | |
| 53 | </entry> | |
| 54 | <entry id="CS_2-methylheptane"> | |
| 55 | <name xml:lang="en">2-Methylheptane</name> | |
| 56 | <name xml:lang="de">2-Methylheptan</name> | |
| 57 | <name xml:lang="fr">2-Méthylheptane</name> | |
| 58 | <name xml:lang="tw">2-Methylheptane 2-甲基庚烷</name> | |
| 59 | <filename>2-methylheptane</filename> | |
| 60 | <authors>Jerome Pansanel</authors> | |
| 61 | <date>2006-05-10</date> | |
| 62 | </entry> | |
| 63 | <entry id="CS_2-methylhexane"> | |
| 64 | <name xml:lang="en">2-Methylhexane</name> | |
| 65 | <name xml:lang="de">2-Methylhexan</name> | |
| 66 | <name xml:lang="fr">2-Méthylhexane</name> | |
| 67 | <name xml:lang="tw">2-Methylhexane 2-甲基己烷</name> | |
| 68 | <filename>2-methylhexane</filename> | |
| 69 | <authors>Jerome Pansanel</authors> | |
| 70 | <date>2006-05-10</date> | |
| 71 | </entry> | |
| 72 | <entry id="CS_2-methylpentane"> | |
| 73 | <name xml:lang="en">2-Methylpentane</name> | |
| 74 | <name xml:lang="de">2-Methylpentan</name> | |
| 75 | <name xml:lang="fr">2-Méthylpentane</name> | |
| 76 | <name xml:lang="tw">2-Methylpentane 2-甲基戊烷</name> | |
| 77 | <filename>2-methylpentane</filename> | |
| 78 | <authors>Jerome Pansanel</authors> | |
| 79 | <date>2006-05-10</date> | |
| 80 | </entry> | |
| 81 | <entry id="CS_2-methylpropane"> | |
| 82 | <name xml:lang="en">2-Methylpropane</name> | |
| 83 | <name xml:lang="de">2-Methylpropan</name> | |
| 84 | <name xml:lang="fr">2-Methylpropan</name> | |
| 85 | <name xml:lang="tw">2-Methylpropane 2-甲基丙烷</name> | |
| 86 | <filename>2-methylpropane</filename> | |
| 87 | <synonym xml:lang="en">Isobutane</synonym> | |
| 88 | <synonym xml:lang="de">Isobutan</synonym> | |
| 89 | <synonym xml:lang="fr">Isobutane</synonym> | |
| 90 | <synonym xml:lang="tw">Isobutane 異丁烷</synonym> | |
| 91 | <authors>Jerome Pansanel</authors> | |
| 92 | <date>2006-05-10</date> | |
| 93 | </entry> | |
| 94 | <entry id="CS_3-ethylhexane"> | |
| 95 | <name xml:lang="en">3-Ethylhexane</name> | |
| 96 | <name xml:lang="de">3-Ethylhexan</name> | |
| 97 | <name xml:lang="fr">3-Ethylhexane</name> | |
| 98 | <name xml:lang="tw">3-Ethylhexane 3-乙基己烷</name> | |
| 99 | <filename>3-ethylhexane</filename> | |
| 100 | <authors>Jerome Pansanel</authors> | |
| 101 | <date>2006-05-10</date> | |
| 102 | </entry> | |
| 103 | <entry id="CS_3-ethylpentane"> | |
| 104 | <name xml:lang="en">3-Ethylpentane</name> | |
| 105 | <name xml:lang="de">3-Ethylpentan</name> | |
| 106 | <name xml:lang="fr">3-Ethylpentane</name> | |
| 107 | <name xml:lang="tw">3-Ethylpentane 3-乙基戊烷</name> | |
| 108 | <filename>3-ethylpentane</filename> | |
| 109 | <authors>Jerome Pansanel</authors> | |
| 110 | <date>2006-05-10</date> | |
| 111 | </entry> | |
| 112 | <entry id="CS_3-methylpentane"> | |
| 113 | <name xml:lang="en">3-Methylpentane</name> | |
| 114 | <name xml:lang="de">3-Methylpentan</name> | |
| 115 | <name xml:lang="fr">3-Méthylpentane</name> | |
| 116 | <name xml:lang="tw">3-Methylpentane 3-甲基戊烷</name> | |
| 117 | <filename>3-methylpentane</filename> | |
| 118 | <authors>Jerome Pansanel</authors> | |
| 119 | <date>2006-05-10</date> | |
| 120 | </entry> | |
| 121 | <entry id="CS_3R_4S-3_4-dimethylhexane"> | |
| 122 | <name xml:lang="en">(3R,4S)-3,4-Dimethylhexane</name> | |
| 123 | <name xml:lang="de">(3R,4S)-3,4-Dimethylhexan</name> | |
| 124 | <name xml:lang="fr">(3R,4S)-3,4-Diméthylhexane</name> | |
| 125 | <name xml:lang="tw">(3R,4S)-3,4-Dimethylhexane (3R,4S)-3,4-二甲基己烷</name> | |
| 126 | <filename>3R_4S-3_4-dimethylhexane</filename> | |
| 127 | <authors>Jerome Pansanel</authors> | |
| 128 | <date>2006-05-10</date> | |
| 129 | </entry> | |
| 130 | <entry id="CS_3S-2_3-dimethylpentane"> | |
| 131 | <name xml:lang="en">(3S)-2,3-Dimethylpentane</name> | |
| 132 | <name xml:lang="de">(3S)-2,3-Dimethylpentan</name> | |
| 133 | <name xml:lang="fr">(3S)-2,3-Diméthylpentane</name> | |
| 134 | <name xml:lang="tw">(3S)-2,3-Dimethylpentane (3S)-2,3-二甲基戊烷</name> | |
| 135 | <filename>3S-2_3-dimethylpentane</filename> | |
| 136 | <authors>Jerome Pansanel</authors> | |
| 137 | <date>2006-05-10</date> | |
| 138 | </entry> | |
| 139 | <entry id="CS_3S-3-methylheptane"> | |
| 140 | <name xml:lang="en">(3S)-3-Methylheptane</name> | |
| 141 | <name xml:lang="de">(3S)-3-Methylheptan</name> | |
| 142 | <name xml:lang="fr">(3S)-3-Méthylheptane</name> | |
| 143 | <name xml:lang="tw">(3S)-3-Methylheptane (3S)-3-甲基庚烷</name> | |
| 144 | <filename>3S-3-methylheptane</filename> | |
| 145 | <authors>Jerome Pansanel</authors> | |
| 146 | <date>2006-05-10</date> | |
| 147 | </entry> | |
| 148 | <entry id="CS_4S-2_4-dimethylhexane"> | |
| 149 | <name xml:lang="en">(4S)-2,4-Dimethylhexane</name> | |
| 150 | <name xml:lang="de">(4S)-2,4-Dimethylhexan</name> | |
| 151 | <name xml:lang="fr">(4S)-2,4-Diméthylhexane</name> | |
| 152 | <name xml:lang="tw">(4S)-2,4-Dimethylhexane (4S)-2,4-二甲基己烷</name> | |
| 153 | <filename>4S-2_4-dimethylhexane</filename> | |
| 154 | <authors>Jerome Pansanel</authors> | |
| 155 | <date>2006-05-10</date> | |
| 156 | </entry> | |
| 157 | <entry id="CS_butane"> | |
| 158 | <name xml:lang="en">Butane</name> | |
| 159 | <name xml:lang="de">Butan</name> | |
| 160 | <name xml:lang="fr">Butane</name> | |
| 161 | <name xml:lang="tw">Butane 丁烷</name> | |
| 162 | <filename>butane</filename> | |
| 163 | <authors>Jerome Pansanel</authors> | |
| 164 | <date>2006-05-10</date> | |
| 165 | </entry> | |
| 166 | <entry id="CS_cyclodecane"> | |
| 167 | <name xml:lang="en">Cyclodecane</name> | |
| 168 | <name xml:lang="de">Cyclodecan</name> | |
| 169 | <name xml:lang="fr">Cyclodécane</name> | |
| 170 | <name xml:lang="tw">Cyclodecane 環癸烷</name> | |
| 171 | <filename>cyclodecane</filename> | |
| 172 | <authors>Jerome Pansanel</authors> | |
| 173 | <date>2006-05-10</date> | |
| 174 | </entry> | |
| 175 | <entry id="CS_cycloheptane"> | |
| 176 | <name xml:lang="en">Cycloheptane</name> | |
| 177 | <name xml:lang="de">Cycloheptan</name> | |
| 178 | <name xml:lang="fr">Cycloheptane</name> | |
| 179 | <name xml:lang="tw">Cycloheptane 環庚烷</name> | |
| 180 | <filename>cycloheptane</filename> | |
| 181 | <authors>Jerome Pansanel</authors> | |
| 182 | <date>2006-05-10</date> | |
| 183 | </entry> | |
| 184 | <entry id="CS_cyclononane"> | |
| 185 | <name xml:lang="en">Cyclononane</name> | |
| 186 | <name xml:lang="de">Cyclononan</name> | |
| 187 | <name xml:lang="fr">Cyclononane</name> | |
| 188 | <name xml:lang="tw">Cyclononane 環壬烷</name> | |
| 189 | <filename>cyclononane</filename> | |
| 190 | <authors>Jerome Pansanel</authors> | |
| 191 | <date>2006-05-10</date> | |
| 192 | </entry> | |
| 193 | <entry id="CS_cyclooctane"> | |
| 194 | <name xml:lang="en">Cyclooctane</name> | |
| 195 | <name xml:lang="de">Cyclooctan</name> | |
| 196 | <name xml:lang="fr">Cyclooctane</name> | |
| 197 | <name xml:lang="tw">Cyclooctane 環辛烷</name> | |
| 198 | <filename>cyclooctane</filename> | |
| 199 | <authors>Jerome Pansanel</authors> | |
| 200 | <date>2006-05-10</date> | |
| 201 | </entry> | |
| 202 | <entry id="CS_cyclopentane"> | |
| 203 | <name xml:lang="en">Cyclopentane</name> | |
| 204 | <name xml:lang="de">Cyclopentan</name> | |
| 205 | <name xml:lang="fr">Cyclopentane</name> | |
| 206 | <name xml:lang="tw">Cyclopentane 環戊烷</name> | |
| 207 | <filename>cyclopentane</filename> | |
| 208 | <authors>Jerome Pansanel</authors> | |
| 209 | <date>2006-05-10</date> | |
| 210 | </entry> | |
| 211 | <entry id="CS_cyclohexane"> | |
| 212 | <name xml:lang="en">Cyclohexane</name> | |
| 213 | <name xml:lang="de">Cyclohexan</name> | |
| 214 | <name xml:lang="fr">Cyclohexane</name> | |
| 215 | <name xml:lang="tw">Cyclohexane 環己烷</name> | |
| 216 | <filename>cyclohexane</filename> | |
| 217 | <authors>Jerome Pansanel</authors> | |
| 218 | <date>2006-05-10</date> | |
| 219 | </entry> | |
| 220 | <entry id="CS_decane"> | |
| 221 | <name xml:lang="en">Decane</name> | |
| 222 | <name xml:lang="de">Decan</name> | |
| 223 | <name xml:lang="fr">Décane</name> | |
| 224 | <name xml:lang="tw">Decane 癸烷</name> | |
| 225 | <filename>decane</filename> | |
| 226 | <authors>Jerome Pansanel</authors> | |
| 227 | <date>2006-05-10</date> | |
| 228 | </entry> | |
| 229 | <entry id="CS_dodecane"> | |
| 230 | <name xml:lang="en">Dodecane</name> | |
| 231 | <name xml:lang="de">Dodecan</name> | |
| 232 | <name xml:lang="fr">Dodécane</name> | |
| 233 | <name xml:lang="tw">Dodecane 十二烷</name> | |
| 234 | <filename>dodecane</filename> | |
| 235 | <authors>Jerome Pansanel</authors> | |
| 236 | <date>2006-05-10</date> | |
| 237 | </entry> | |
| 238 | <entry id="CS_eicosane"> | |
| 239 | <name xml:lang="en">Eicosane</name> | |
| 240 | <name xml:lang="de">Eicosan</name> | |
| 241 | <name xml:lang="fr">Eicosane</name> | |
| 242 | <name xml:lang="tw">Eicosane 二十烷</name> | |
| 243 | <filename>eicosane</filename> | |
| 244 | <authors>Jerome Pansanel</authors> | |
| 245 | <date>2006-05-10</date> | |
| 246 | </entry> | |
| 247 | <entry id="CS_ethane"> | |
| 248 | <name xml:lang="en">Ethane</name> | |
| 249 | <name xml:lang="de">Ethan</name> | |
| 250 | <name xml:lang="fr">Ethane</name> | |
| 251 | <name xml:lang="tw">Ethane 乙烷</name> | |
| 252 | <filename>ethane</filename> | |
| 253 | <authors>Jerome Pansanel</authors> | |
| 254 | <date>2006-05-10</date> | |
| 255 | </entry> | |
| 256 | <entry id="CS_heptane"> | |
| 257 | <name xml:lang="en">Heptane</name> | |
| 258 | <name xml:lang="de">Heptan</name> | |
| 259 | <name xml:lang="fr">Heptane</name> | |
| 260 | <name xml:lang="tw">Heptane 庚烷</name> | |
| 261 | <filename>heptane</filename> | |
| 262 | <authors>Jerome Pansanel</authors> | |
| 263 | <date>2006-05-10</date> | |
| 264 | </entry> | |
| 265 | <entry id="CS_hexadecane"> | |
| 266 | <name xml:lang="en">Hexadecane</name> | |
| 267 | <name xml:lang="de">Hexadecan</name> | |
| 268 | <name xml:lang="fr">Hexadécane</name> | |
| 269 | <name xml:lang="tw">Hexadecane 十六烷</name> | |
| 270 | <filename>hexadecane</filename> | |
| 271 | <authors>Jerome Pansanel</authors> | |
| 272 | <date>2006-05-10</date> | |
| 273 | </entry> | |
| 274 | <entry id="CS_hexane"> | |
| 275 | <name xml:lang="en">Hexane</name> | |
| 276 | <name xml:lang="de">Hexan</name> | |
| 277 | <name xml:lang="fr">Hexane</name> | |
| 278 | <name xml:lang="tw">Hexane 己烷</name> | |
| 279 | <filename>hexane</filename> | |
| 280 | <authors>Jerome Pansanel</authors> | |
| 281 | <date>2006-05-10</date> | |
| 282 | </entry> | |
| 283 | <entry id="CS_methane"> | |
| 284 | <name xml:lang="en">Methane</name> | |
| 285 | <name xml:lang="de">Methan</name> | |
| 286 | <name xml:lang="fr">Methane</name> | |
| 287 | <name xml:lang="tw">Methane 甲烷</name> | |
| 288 | <filename>methane</filename> | |
| 289 | <authors>Jerome Pansanel</authors> | |
| 290 | <date>2006-05-10</date> | |
| 291 | </entry> | |
| 292 | <entry id="CS_methylcyclohexane"> | |
| 293 | <name xml:lang="en">Methylcyclohexane</name> | |
| 294 | <name xml:lang="de">Methylcyclohexan</name> | |
| 295 | <name xml:lang="fr">Méthylcyclohexane</name> | |
| 296 | <name xml:lang="tw">Methylcyclohexane 甲環己烷</name> | |
| 297 | <filename>methylcyclohexane</filename> | |
| 298 | <authors>Jerome Pansanel</authors> | |
| 299 | <date>2006-05-10</date> | |
| 300 | </entry> | |
| 301 | <entry id="CS_methylcyclopentane"> | |
| 302 | <name xml:lang="en">Methylcyclopentane</name> | |
| 303 | <name xml:lang="de">Methylcyclopentan</name> | |
| 304 | <name xml:lang="en">Méthylcyclopentane</name> | |
| 305 | <name xml:lang="tw">Methylcyclopentane 甲環戊烷</name> | |
| 306 | <filename>methylcyclopentane</filename> | |
| 307 | <authors>Jerome Pansanel</authors> | |
| 308 | <date>2006-05-10</date> | |
| 309 | </entry> | |
| 310 | <entry id="CS_nonane"> | |
| 311 | <name xml:lang="en">Nonane</name> | |
| 312 | <name xml:lang="de">Nonan</name> | |
| 313 | <name xml:lang="fr">Nonane</name> | |
| 314 | <name xml:lang="tw">Nonane 壬烷</name> | |
| 315 | <filename>nonane</filename> | |
| 316 | <authors>Jerome Pansanel</authors> | |
| 317 | <date>2006-05-10</date> | |
| 318 | </entry> | |
| 319 | <entry id="CS_octane"> | |
| 320 | <name xml:lang="en">Octane</name> | |
| 321 | <name xml:lang="de">Octan</name> | |
| 322 | <name xml:lang="fr">Octane</name> | |
| 323 | <name xml:lang="tw">Octane 辛烷</name> | |
| 324 | <filename>octane</filename> | |
| 325 | <authors>Jerome Pansanel</authors> | |
| 326 | <date>2006-05-10</date> | |
| 327 | </entry> | |
| 328 | <entry id="CS_pentane"> | |
| 329 | <name xml:lang="en">Pentane</name> | |
| 330 | <name xml:lang="de">Pentan</name> | |
| 331 | <name xml:lang="fr">Pentane</name> | |
| 332 | <name xml:lang="tw">Pentane 戊烷</name> | |
| 333 | <filename>pentane</filename> | |
| 334 | <authors>Jerome Pansanel</authors> | |
| 335 | <date>2006-05-10</date> | |
| 336 | </entry> | |
| 337 | <entry id="CS_propane"> | |
| 338 | <name xml:lang="en">Propane</name> | |
| 339 | <name xml:lang="de">Propan</name> | |
| 340 | <name xml:lang="fr">Propane</name> | |
| 341 | <name xml:lang="tw">Propane 丙烷</name> | |
| 342 | <filename>propane</filename> | |
| 343 | <authors>Jerome Pansanel</authors> | |
| 344 | <date>2006-05-10</date> | |
| 345 | </entry> | |
| 346 | <entry id="CS_tetracosane"> | |
| 347 | <name xml:lang="en">Tetracosane</name> | |
| 348 | <name xml:lang="de">Tetracosan</name> | |
| 349 | <name xml:lang="fr">Tétracosane</name> | |
| 350 | <name xml:lang="tw">Tetracosane 二十四烷</name> | |
| 351 | <filename>tetracosane</filename> | |
| 352 | <authors>Jerome Pansanel</authors> | |
| 353 | <date>2006-05-10</date> | |
| 354 | </entry> | |
| 355 | <entry id="CS_undecane"> | |
| 356 | <name xml:lang="en">Undecane</name> | |
| 357 | <name xml:lang="de">Undecan</name> | |
| 358 | <name xml:lang="fr">Undécane</name> | |
| 359 | <name xml:lang="tw">Undecane 十一烷</name> | |
| 360 | <filename>undecane</filename> | |
| 361 | <authors>Jerome Pansanel</authors> | |
| 362 | <date>2006-05-10</date> | |
| 363 | </entry> | |
| 364 | <entry id="CS_3R-3-ethyl-2_5-dimethylhexane"> | |
| 365 | <name xml:lang="en">(3R)-3-Ethyl-2,5-dimethylhexane</name> | |
| 366 | <name xml:lang="de">(3R)-3-Ethyl-2,5-dimethylhexan</name> | |
| 367 | <name xml:lang="fr">(3R)-3-Ethyl-2,5-diméthylhexane</name> | |
| 368 | <name xml:lang="tw">(3R)-3-Ethyl-2,5-dimethylhexane (3R)-3-乙基-2,5-二甲基己烷</name> | |
| 369 | <filename>3R-3-ethyl-2_5-dimethylhexane</filename> | |
| 370 | <authors>Jerome Pansanel</authors> | |
| 371 | <date>2006-07-13</date> | |
| 372 | </entry> | |
| 373 | <entry id="CS_pentadecane"> | |
| 374 | <name xml:lang="en">Pentadecane</name> | |
| 375 | <name xml:lang="de">Pentadecan</name> | |
| 376 | <name xml:lang="fr">Pentadécane</name> | |
| 377 | <name xml:lang="tw">Pentadecane 十五烷</name> | |
| 378 | <filename>pentadecane</filename> | |
| 379 | <authors>Jerome Pansanel</authors> | |
| 380 | <date>2006-07-13</date> | |
| 381 | </entry> | |
| 382 | <entry id="CS_tetradecane"> | |
| 383 | <name xml:lang="en">Tetradecane</name> | |
| 384 | <name xml:lang="de">Tetradecan</name> | |
| 385 | <name xml:lang="fr">Tétradécane</name> | |
| 386 | <name xml:lang="tw">Tetradecane 十四烷</name> | |
| 387 | <filename>tetradecane</filename> | |
| 388 | <authors>Jerome Pansanel</authors> | |
| 389 | <date>2006-07-13</date> | |
| 390 | </entry> | |
| 391 | <entry id="CS_tridecane"> | |
| 392 | <name xml:lang="en">Tridecane</name> | |
| 393 | <name xml:lang="de">Tridecan</name> | |
| 394 | <name xml:lang="fr">Tridécane</name> | |
| 395 | <name xml:lang="tw">Tridecane 十三烷</name> | |
| 396 | <filename>tridecane</filename> | |
| 397 | <authors>Jerome Pansanel</authors> | |
| 398 | <date>2006-07-13</date> | |
| 399 | </entry> | |
| 400 | <entry id="CS_1S_2S-1-ethyl-2-methylcyclopentane"> | |
| 401 | <name xml:lang="en">(1S,2S)-1-Ethyl-2-methylcyclopentane</name> | |
| 402 | <name xml:lang="de">(1S,2S)-1-Ethyl-2-methylcyclopentan</name> | |
| 403 | <name xml:lang="fr">(1S,2S)-1-Ethyl-2-méthylcyclopentane</name> | |
| 404 | <name xml:lang="tw">(1S,2S)-1-Ethyl-2-methylcyclopentane (1S,2S)-1-乙基-2-甲基環戊烷</name> | |
| 405 | <filename>1S_2S-1-ethyl-2-methylcyclopentane</filename> | |
| 406 | <authors>Jerome Pansanel</authors> | |
| 407 | <date>2006-10-15</date> | |
| 408 | </entry> | |
| 409 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methane"> | |
| 7 | <formula concise=" C 1 H 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH4/h1H4"/> | |
| 9 | <name convention="IUPAC">Methane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.528809" y3="0.161048" z3="0.935955"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.000014" y3="0.000046" z3="0.000035"/> | |
| 13 | <atom id="a3" elementType="H" x3="0.205136" y3="0.824021" z3="-0.678591"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.334551" y3="-0.931400" z3="-0.449551"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.068510" y3="-0.053715" z3="0.192152"/> | |
| 16 | </atomArray> | |
| 17 | <bondArray> | |
| 18 | <bond atomRefs2="a1 a2" order="1"/> | |
| 19 | <bond atomRefs2="a2 a3" order="1"/> | |
| 20 | <bond atomRefs2="a2 a4" order="1"/> | |
| 21 | <bond atomRefs2="a2 a5" order="1"/> | |
| 22 | </bondArray> | |
| 23 | <propertyList> | |
| 24 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 25 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">16.0425</scalar> | |
| 26 | </property> | |
| 27 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 28 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">16.0313001</scalar> | |
| 29 | </property> | |
| 30 | <property dictRef="cml:mp" title="Melting point"> | |
| 31 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-183</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:bp" title="Boiling point"> | |
| 34 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-161</scalar> | |
| 35 | </property> | |
| 36 | </propertyList> | |
| 37 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methylcyclohexane"> | |
| 7 | <formula concise=" C 7 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3"/> | |
| 9 | <name convention="IUPAC">Methylcyclohexane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.910322" y3="-0.443072" z3="2.554306"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.293764" y3="-0.465069" z3="1.635245"/> | |
| 13 | <atom id="a3" elementType="H" x3="-0.268476" y3="-1.419380" z3="1.677565"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.194205" y3="-0.444904" z3="0.406097"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.127225" y3="0.110978" z3="0.623497"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.516964" y3="-1.479685" z3="0.174540"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.512719" y3="0.184593" z3="-0.812999"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.688041" y3="1.288616" z3="-0.785203"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.105641" y3="-0.361765" z3="-2.100080"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.193468" y3="-0.217733" z3="-2.127826"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.913184" y3="-1.437435" z3="-2.213524"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.682697" y3="0.140528" z3="-2.979912"/> | |
| 23 | <atom id="a13" elementType="C" x3="-0.994145" y3="-0.050907" z3="-0.767779"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.464662" y3="0.316650" z3="-1.700487"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.194415" y3="-1.141113" z3="-0.743673"/> | |
| 26 | <atom id="a16" elementType="C" x3="-1.628869" y3="0.628709" z3="0.439079"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.952878" y3="1.653764" z3="0.173096"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.556592" y3="0.089639" z3="0.713022"/> | |
| 29 | <atom id="a19" elementType="C" x3="-0.685854" y3="0.694505" z3="1.634585"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.124353" y3="1.650137" z3="1.624456"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.267988" y3="0.702946" z3="2.575993"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a4" order="1"/> | |
| 37 | <bond atomRefs2="a2 a19" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a4 a6" order="1"/> | |
| 40 | <bond atomRefs2="a4 a7" order="1"/> | |
| 41 | <bond atomRefs2="a7 a8" order="1"/> | |
| 42 | <bond atomRefs2="a7 a9" order="1"/> | |
| 43 | <bond atomRefs2="a7 a13" order="1"/> | |
| 44 | <bond atomRefs2="a9 a10" order="1"/> | |
| 45 | <bond atomRefs2="a9 a11" order="1"/> | |
| 46 | <bond atomRefs2="a9 a12" order="1"/> | |
| 47 | <bond atomRefs2="a13 a14" order="1"/> | |
| 48 | <bond atomRefs2="a13 a15" order="1"/> | |
| 49 | <bond atomRefs2="a13 a16" order="1"/> | |
| 50 | <bond atomRefs2="a16 a17" order="1"/> | |
| 51 | <bond atomRefs2="a16 a18" order="1"/> | |
| 52 | <bond atomRefs2="a16 a19" order="1"/> | |
| 53 | <bond atomRefs2="a19 a20" order="1"/> | |
| 54 | <bond atomRefs2="a19 a21" order="1"/> | |
| 55 | </bondArray> | |
| 56 | <propertyList> | |
| 57 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">98.1861</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">98.1095504</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:mp" title="Melting point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-126</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:bp" title="Boiling point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">100</scalar> | |
| 68 | </property> | |
| 69 | </propertyList> | |
| 70 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methylcyclopentane"> | |
| 7 | <formula concise=" C 6 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3"/> | |
| 9 | <name convention="IUPAC">Methylcyclopentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.498103" y3="0.711639" z3="2.407688"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.109476" y3="0.864978" z3="1.497316"/> | |
| 13 | <atom id="a3" elementType="H" x3="-0.630381" y3="1.828441" z3="1.650731"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.768838" y3="0.913677" z3="0.250789"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.976085" y3="1.950843" z3="-0.068397"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.758987" y3="0.460104" z3="0.450373"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.023699" y3="0.129136" z3="-0.832619"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.641258" y3="0.827980" z3="-1.394183"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.962511" y3="-0.536907" z3="-1.816321"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.579498" y3="0.205079" z3="-2.339276"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.645759" y3="-1.241047" z3="-1.321487"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.405414" y3="-1.100572" z3="-2.575604"/> | |
| 23 | <atom id="a13" elementType="C" x3="-0.842537" y3="-0.879621" z3="-0.072998"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.776710" y3="-1.104251" z3="-0.618345"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.316716" y3="-1.848816" z3="0.027798"/> | |
| 26 | <atom id="a16" elementType="C" x3="-1.115807" y3="-0.267461" z3="1.297722"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.151972" y3="0.113979" z3="1.360507"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.034041" y3="-1.027181" z3="2.096307"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a2 a4" order="1"/> | |
| 34 | <bond atomRefs2="a2 a16" order="1"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a4 a6" order="1"/> | |
| 37 | <bond atomRefs2="a4 a7" order="1"/> | |
| 38 | <bond atomRefs2="a7 a8" order="1"/> | |
| 39 | <bond atomRefs2="a7 a9" order="1"/> | |
| 40 | <bond atomRefs2="a7 a13" order="1"/> | |
| 41 | <bond atomRefs2="a9 a10" order="1"/> | |
| 42 | <bond atomRefs2="a9 a11" order="1"/> | |
| 43 | <bond atomRefs2="a9 a12" order="1"/> | |
| 44 | <bond atomRefs2="a13 a14" order="1"/> | |
| 45 | <bond atomRefs2="a13 a15" order="1"/> | |
| 46 | <bond atomRefs2="a13 a16" order="1"/> | |
| 47 | <bond atomRefs2="a16 a17" order="1"/> | |
| 48 | <bond atomRefs2="a16 a18" order="1"/> | |
| 49 | </bondArray> | |
| 50 | <propertyList> | |
| 51 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">84.1595</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">84.0939004</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:mp" title="Melting point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-142</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:bp" title="Boiling point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">72</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_nonane"> | |
| 7 | <formula concise=" C 9 H 20 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Nonane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="5.411328" y3="0.130937" z3="2.416298"/> | |
| 12 | <atom id="a2" elementType="C" x3="4.795152" y3="0.020460" z3="1.514986"/> | |
| 13 | <atom id="a3" elementType="H" x3="5.112531" y3="0.794345" z3="0.803373"/> | |
| 14 | <atom id="a4" elementType="H" x3="5.039191" y3="-0.952393" z3="1.067786"/> | |
| 15 | <atom id="a5" elementType="C" x3="3.322559" y3="0.131224" z3="1.839428"/> | |
| 16 | <atom id="a6" elementType="H" x3="3.040344" y3="-0.638936" z3="2.584694"/> | |
| 17 | <atom id="a7" elementType="H" x3="3.114281" y3="1.104977" z3="2.325909"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.464949" y3="-0.017516" z3="0.592965"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.746696" y3="0.752687" z3="-0.153132"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.673017" y3="-0.991566" z3="0.105979"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.985014" y3="0.093652" z3="0.921465"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.703824" y3="-0.677727" z3="1.666615"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.777689" y3="1.067233" z3="1.409849"/> | |
| 24 | <atom id="a14" elementType="C" x3="0.129229" y3="-0.053837" z3="-0.326119"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.410435" y3="0.717329" z3="-1.071502"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.336597" y3="-1.027509" z3="-0.814283"/> | |
| 27 | <atom id="a17" elementType="C" x3="-1.350885" y3="0.057058" z3="0.002143"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.632256" y3="-0.714561" z3="0.746975"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.558506" y3="1.030477" z3="0.490725"/> | |
| 30 | <atom id="a20" elementType="C" x3="-2.206291" y3="-0.090216" z3="-1.245609"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.925226" y3="0.680598" z3="-1.991334"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.999803" y3="-1.063888" z3="-1.734023"/> | |
| 33 | <atom id="a23" elementType="C" x3="-3.687082" y3="0.021040" z3="-0.919492"/> | |
| 34 | <atom id="a24" elementType="H" x3="-3.967555" y3="-0.749897" z3="-0.174373"/> | |
| 35 | <atom id="a25" elementType="H" x3="-3.893179" y3="0.994296" z3="-0.431093"/> | |
| 36 | <atom id="a26" elementType="C" x3="-4.539674" y3="-0.125320" z3="-2.159480"/> | |
| 37 | <atom id="a27" elementType="H" x3="-4.308516" y3="0.648338" z3="-2.903817"/> | |
| 38 | <atom id="a28" elementType="H" x3="-4.386173" y3="-1.098877" z3="-2.643838"/> | |
| 39 | <atom id="a29" elementType="H" x3="-5.607685" y3="-0.042409" z3="-1.921093"/> | |
| 40 | </atomArray> | |
| 41 | <bondArray> | |
| 42 | <bond atomRefs2="a1 a2" order="1"/> | |
| 43 | <bond atomRefs2="a2 a3" order="1"/> | |
| 44 | <bond atomRefs2="a2 a4" order="1"/> | |
| 45 | <bond atomRefs2="a2 a5" order="1"/> | |
| 46 | <bond atomRefs2="a5 a6" order="1"/> | |
| 47 | <bond atomRefs2="a5 a7" order="1"/> | |
| 48 | <bond atomRefs2="a5 a8" order="1"/> | |
| 49 | <bond atomRefs2="a8 a9" order="1"/> | |
| 50 | <bond atomRefs2="a8 a10" order="1"/> | |
| 51 | <bond atomRefs2="a8 a11" order="1"/> | |
| 52 | <bond atomRefs2="a11 a12" order="1"/> | |
| 53 | <bond atomRefs2="a11 a13" order="1"/> | |
| 54 | <bond atomRefs2="a11 a14" order="1"/> | |
| 55 | <bond atomRefs2="a14 a15" order="1"/> | |
| 56 | <bond atomRefs2="a14 a16" order="1"/> | |
| 57 | <bond atomRefs2="a14 a17" order="1"/> | |
| 58 | <bond atomRefs2="a17 a18" order="1"/> | |
| 59 | <bond atomRefs2="a17 a19" order="1"/> | |
| 60 | <bond atomRefs2="a17 a20" order="1"/> | |
| 61 | <bond atomRefs2="a20 a21" order="1"/> | |
| 62 | <bond atomRefs2="a20 a22" order="1"/> | |
| 63 | <bond atomRefs2="a20 a23" order="1"/> | |
| 64 | <bond atomRefs2="a23 a24" order="1"/> | |
| 65 | <bond atomRefs2="a23 a25" order="1"/> | |
| 66 | <bond atomRefs2="a23 a26" order="1"/> | |
| 67 | <bond atomRefs2="a26 a27" order="1"/> | |
| 68 | <bond atomRefs2="a26 a28" order="1"/> | |
| 69 | <bond atomRefs2="a26 a29" order="1"/> | |
| 70 | </bondArray> | |
| 71 | <propertyList> | |
| 72 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 73 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">128.2551</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 76 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">128.1565006</scalar> | |
| 77 | </property> | |
| 78 | <property dictRef="cml:mp" title="Melting point"> | |
| 79 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-53</scalar> | |
| 80 | </property> | |
| 81 | <property dictRef="cml:bp" title="Boiling point"> | |
| 82 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">150</scalar> | |
| 83 | </property> | |
| 84 | </propertyList> | |
| 85 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_octane"> | |
| 7 | <formula concise=" C 8 H 18 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Octane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.802202" y3="0.023529" z3="2.237048"/> | |
| 12 | <atom id="a2" elementType="C" x3="4.208763" y3="-0.020079" z3="1.314989"/> | |
| 13 | <atom id="a3" elementType="H" x3="4.525518" y3="0.818600" z3="0.680707"/> | |
| 14 | <atom id="a4" elementType="H" x3="4.483319" y3="-0.945554" z3="0.791435"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.727251" y3="0.033870" z3="1.612186"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.445154" y3="-0.802220" z3="2.282720"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.487292" y3="0.958507" z3="2.174090"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.901123" y3="-0.025164" z3="0.337293"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.183406" y3="0.810609" z3="-0.334312"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.140504" y3="-0.950423" z3="-0.224681"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.412135" y3="0.029710" z3="0.637895"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.130534" y3="-0.806399" z3="1.309431"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.173209" y3="0.954978" z3="1.200177"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.412058" y3="-0.029609" z3="-0.637973"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.130550" y3="0.806300" z3="-1.309814"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.173210" y3="-0.954958" z3="-1.200124"/> | |
| 27 | <atom id="a17" elementType="C" x3="-1.901044" y3="0.025027" z3="-0.337286"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.183156" y3="-0.811216" z3="0.333793"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.140658" y3="0.949980" z3="0.225129"/> | |
| 30 | <atom id="a20" elementType="C" x3="-2.727261" y3="-0.033858" z3="-1.612125"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.444916" y3="0.801804" z3="-2.283100"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.487778" y3="-0.958768" z3="-2.173746"/> | |
| 33 | <atom id="a23" elementType="C" x3="-4.208742" y3="0.020527" z3="-1.314844"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.525903" y3="-0.819026" z3="-0.681950"/> | |
| 35 | <atom id="a25" elementType="H" x3="-4.482991" y3="0.945356" z3="-0.789954"/> | |
| 36 | <atom id="a26" elementType="H" x3="-4.802167" y3="-0.021523" z3="-2.236990"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a2 a4" order="1"/> | |
| 42 | <bond atomRefs2="a2 a5" order="1"/> | |
| 43 | <bond atomRefs2="a5 a6" order="1"/> | |
| 44 | <bond atomRefs2="a5 a7" order="1"/> | |
| 45 | <bond atomRefs2="a5 a8" order="1"/> | |
| 46 | <bond atomRefs2="a8 a9" order="1"/> | |
| 47 | <bond atomRefs2="a8 a10" order="1"/> | |
| 48 | <bond atomRefs2="a8 a11" order="1"/> | |
| 49 | <bond atomRefs2="a11 a12" order="1"/> | |
| 50 | <bond atomRefs2="a11 a13" order="1"/> | |
| 51 | <bond atomRefs2="a11 a14" order="1"/> | |
| 52 | <bond atomRefs2="a14 a15" order="1"/> | |
| 53 | <bond atomRefs2="a14 a16" order="1"/> | |
| 54 | <bond atomRefs2="a14 a17" order="1"/> | |
| 55 | <bond atomRefs2="a17 a18" order="1"/> | |
| 56 | <bond atomRefs2="a17 a19" order="1"/> | |
| 57 | <bond atomRefs2="a17 a20" order="1"/> | |
| 58 | <bond atomRefs2="a20 a21" order="1"/> | |
| 59 | <bond atomRefs2="a20 a22" order="1"/> | |
| 60 | <bond atomRefs2="a20 a23" order="1"/> | |
| 61 | <bond atomRefs2="a23 a24" order="1"/> | |
| 62 | <bond atomRefs2="a23 a25" order="1"/> | |
| 63 | <bond atomRefs2="a23 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.2285</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1408506</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:mp" title="Melting point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-57</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:bp" title="Boiling point"> | |
| 76 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">126</scalar> | |
| 77 | </property> | |
| 78 | </propertyList> | |
| 79 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentadecane"> | |
| 7 | <formula concise=" C 15 H 32 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Pentadecane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="8.788224" y3="0.194582" z3="0.025518"/> | |
| 12 | <atom id="a2" elementType="C" x3="7.485804" y3="0.962158" z3="0.000800"/> | |
| 13 | <atom id="a3" elementType="C" x3="6.287563" y3="0.026664" z3="0.021099"/> | |
| 14 | <atom id="a4" elementType="C" x3="4.979260" y3="0.800089" z3="-0.003769"/> | |
| 15 | <atom id="a5" elementType="C" x3="3.782616" y3="-0.137079" z3="0.016786"/> | |
| 16 | <atom id="a6" elementType="C" x3="2.474171" y3="0.636322" z3="-0.008085"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.277540" y3="-0.300905" z3="0.012448"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.030829" y3="0.472660" z3="-0.012446"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.227664" y3="-0.464276" z3="0.008063"/> | |
| 20 | <atom id="a10" elementType="C" x3="-2.535879" y3="0.309566" z3="-0.016857"/> | |
| 21 | <atom id="a11" elementType="C" x3="-3.732732" y3="-0.627323" z3="0.003626"/> | |
| 22 | <atom id="a12" elementType="C" x3="-5.041073" y3="0.146271" z3="-0.021320"/> | |
| 23 | <atom id="a13" elementType="C" x3="-6.237619" y3="-0.790847" z3="-0.000847"/> | |
| 24 | <atom id="a14" elementType="H" x3="8.874350" y3="-0.428455" z3="0.925748"/> | |
| 25 | <atom id="a15" elementType="H" x3="9.650947" y3="0.872718" z3="0.012111"/> | |
| 26 | <atom id="a16" elementType="H" x3="8.881662" y3="-0.472529" z3="-0.841774"/> | |
| 27 | <atom id="a17" elementType="H" x3="7.444234" y3="1.607797" z3="-0.899011"/> | |
| 28 | <atom id="a18" elementType="H" x3="7.437957" y3="1.654407" z3="0.864952"/> | |
| 29 | <atom id="a19" elementType="H" x3="6.328838" y3="-0.619878" z3="0.920827"/> | |
| 30 | <atom id="a20" elementType="H" x3="6.335030" y3="-0.665749" z3="-0.843494"/> | |
| 31 | <atom id="a21" elementType="H" x3="4.938644" y3="1.446015" z3="-0.904048"/> | |
| 32 | <atom id="a22" elementType="H" x3="4.932535" y3="1.492860" z3="0.860677"/> | |
| 33 | <atom id="a23" elementType="H" x3="3.823343" y3="-0.783463" z3="0.916723"/> | |
| 34 | <atom id="a24" elementType="H" x3="3.829397" y3="-0.829538" z3="-0.847889"/> | |
| 35 | <atom id="a25" elementType="H" x3="2.433472" y3="1.282255" z3="-0.908361"/> | |
| 36 | <atom id="a26" elementType="H" x3="2.427352" y3="1.329087" z3="0.856365"/> | |
| 37 | <atom id="a27" elementType="H" x3="1.318236" y3="-0.947298" z3="0.912378"/> | |
| 38 | <atom id="a28" elementType="H" x3="1.324316" y3="-0.993363" z3="-0.852227"/> | |
| 39 | <atom id="a29" elementType="H" x3="-0.071375" y3="1.118563" z3="-0.912745"/> | |
| 40 | <atom id="a30" elementType="H" x3="-0.077520" y3="1.165402" z3="0.852021"/> | |
| 41 | <atom id="a31" elementType="H" x3="-1.187205" y3="-1.110683" z3="0.907991"/> | |
| 42 | <atom id="a32" elementType="H" x3="-1.181101" y3="-1.156749" z3="-0.856611"/> | |
| 43 | <atom id="a33" elementType="H" x3="-2.576327" y3="0.955512" z3="-0.917130"/> | |
| 44 | <atom id="a34" elementType="H" x3="-2.582500" y3="1.002339" z3="0.847591"/> | |
| 45 | <atom id="a35" elementType="H" x3="-3.692245" y3="-1.273721" z3="0.903567"/> | |
| 46 | <atom id="a36" elementType="H" x3="-3.686106" y3="-1.319799" z3="-0.861046"/> | |
| 47 | <atom id="a37" elementType="H" x3="-5.081701" y3="0.792201" z3="-0.921597"/> | |
| 48 | <atom id="a38" elementType="H" x3="-5.087904" y3="0.839030" z3="0.843130"/> | |
| 49 | <atom id="a39" elementType="C" x3="-7.547489" y3="-0.019415" z3="-0.025473"/> | |
| 50 | <atom id="a40" elementType="H" x3="-6.197487" y3="-1.437499" z3="0.898859"/> | |
| 51 | <atom id="a41" elementType="H" x3="-6.191550" y3="-1.483323" z3="-0.865470"/> | |
| 52 | <atom id="a42" elementType="H" x3="-7.593281" y3="0.672900" z3="0.838729"/> | |
| 53 | <atom id="a43" elementType="C" x3="-8.738735" y3="-0.950262" z3="-0.005153"/> | |
| 54 | <atom id="a44" elementType="H" x3="-7.587293" y3="0.626407" z3="-0.925228"/> | |
| 55 | <atom id="a45" elementType="H" x3="-9.682537" y3="-0.390545" z3="-0.021188"/> | |
| 56 | <atom id="a46" elementType="H" x3="-8.745747" y3="-1.579797" z3="0.894644"/> | |
| 57 | <atom id="a47" elementType="H" x3="-8.741611" y3="-1.623307" z3="-0.872887"/> | |
| 58 | </atomArray> | |
| 59 | <bondArray> | |
| 60 | <bond atomRefs2="a1 a2" order="1"/> | |
| 61 | <bond atomRefs2="a2 a3" order="1"/> | |
| 62 | <bond atomRefs2="a3 a4" order="1"/> | |
| 63 | <bond atomRefs2="a4 a5" order="1"/> | |
| 64 | <bond atomRefs2="a5 a6" order="1"/> | |
| 65 | <bond atomRefs2="a6 a7" order="1"/> | |
| 66 | <bond atomRefs2="a7 a8" order="1"/> | |
| 67 | <bond atomRefs2="a8 a9" order="1"/> | |
| 68 | <bond atomRefs2="a9 a10" order="1"/> | |
| 69 | <bond atomRefs2="a10 a11" order="1"/> | |
| 70 | <bond atomRefs2="a11 a12" order="1"/> | |
| 71 | <bond atomRefs2="a12 a13" order="1"/> | |
| 72 | <bond atomRefs2="a1 a14" order="1"/> | |
| 73 | <bond atomRefs2="a1 a15" order="1"/> | |
| 74 | <bond atomRefs2="a1 a16" order="1"/> | |
| 75 | <bond atomRefs2="a2 a17" order="1"/> | |
| 76 | <bond atomRefs2="a2 a18" order="1"/> | |
| 77 | <bond atomRefs2="a3 a19" order="1"/> | |
| 78 | <bond atomRefs2="a3 a20" order="1"/> | |
| 79 | <bond atomRefs2="a4 a21" order="1"/> | |
| 80 | <bond atomRefs2="a4 a22" order="1"/> | |
| 81 | <bond atomRefs2="a5 a23" order="1"/> | |
| 82 | <bond atomRefs2="a5 a24" order="1"/> | |
| 83 | <bond atomRefs2="a6 a25" order="1"/> | |
| 84 | <bond atomRefs2="a6 a26" order="1"/> | |
| 85 | <bond atomRefs2="a7 a27" order="1"/> | |
| 86 | <bond atomRefs2="a7 a28" order="1"/> | |
| 87 | <bond atomRefs2="a8 a29" order="1"/> | |
| 88 | <bond atomRefs2="a8 a30" order="1"/> | |
| 89 | <bond atomRefs2="a9 a31" order="1"/> | |
| 90 | <bond atomRefs2="a9 a32" order="1"/> | |
| 91 | <bond atomRefs2="a10 a33" order="1"/> | |
| 92 | <bond atomRefs2="a10 a34" order="1"/> | |
| 93 | <bond atomRefs2="a11 a35" order="1"/> | |
| 94 | <bond atomRefs2="a11 a36" order="1"/> | |
| 95 | <bond atomRefs2="a12 a37" order="1"/> | |
| 96 | <bond atomRefs2="a12 a38" order="1"/> | |
| 97 | <bond atomRefs2="a13 a39" order="1"/> | |
| 98 | <bond atomRefs2="a13 a40" order="1"/> | |
| 99 | <bond atomRefs2="a13 a41" order="1"/> | |
| 100 | <bond atomRefs2="a39 a42" order="1"/> | |
| 101 | <bond atomRefs2="a39 a43" order="1"/> | |
| 102 | <bond atomRefs2="a39 a44" order="1"/> | |
| 103 | <bond atomRefs2="a43 a45" order="1"/> | |
| 104 | <bond atomRefs2="a43 a46" order="1"/> | |
| 105 | <bond atomRefs2="a43 a47" order="1"/> | |
| 106 | </bondArray> | |
| 107 | <propertyList> | |
| 108 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 109 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">212.4146</scalar> | |
| 110 | </property> | |
| 111 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 112 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">212.2504010</scalar> | |
| 113 | </property> | |
| 114 | <property dictRef="cml:mp" title="Melting point"> | |
| 115 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">10</scalar> | |
| 116 | </property> | |
| 117 | <property dictRef="cml:bp" title="Boiling point"> | |
| 118 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">270</scalar> | |
| 119 | </property> | |
| 120 | </propertyList> | |
| 121 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentane"> | |
| 7 | <formula concise=" C 5 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Pentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.963689" y3="0.033276" z3="1.719286"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.401415" y3="0.025988" z3="0.776922"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.706350" y3="0.913025" z3="0.205802"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.726522" y3="-0.854958" z3="0.207533"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.910380" y3="0.009055" z3="1.027075"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.638787" y3="-0.877037" z3="1.634794"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.618866" y3="0.887419" z3="1.636795"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.126903" y3="0.001583" z3="-0.275656"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.397789" y3="0.887442" z3="-0.884770"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.417199" y3="-0.877141" z3="-0.886133"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.372203" y3="-0.015216" z3="-0.023557"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.641756" y3="-0.901317" z3="0.585057"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.661312" y3="0.863136" z3="0.587326"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.151872" y3="-0.022346" z3="-1.318931"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.932177" y3="0.863968" z3="-1.928995"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.915147" y3="-0.904054" z3="-1.929270"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.233433" y3="-0.032824" z3="-1.133278"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a2 a4" order="1"/> | |
| 33 | <bond atomRefs2="a2 a5" order="1"/> | |
| 34 | <bond atomRefs2="a5 a6" order="1"/> | |
| 35 | <bond atomRefs2="a5 a7" order="1"/> | |
| 36 | <bond atomRefs2="a5 a8" order="1"/> | |
| 37 | <bond atomRefs2="a8 a9" order="1"/> | |
| 38 | <bond atomRefs2="a8 a10" order="1"/> | |
| 39 | <bond atomRefs2="a8 a11" order="1"/> | |
| 40 | <bond atomRefs2="a11 a12" order="1"/> | |
| 41 | <bond atomRefs2="a11 a13" order="1"/> | |
| 42 | <bond atomRefs2="a11 a14" order="1"/> | |
| 43 | <bond atomRefs2="a14 a15" order="1"/> | |
| 44 | <bond atomRefs2="a14 a16" order="1"/> | |
| 45 | <bond atomRefs2="a14 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">72.1488</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">72.0939004</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-130</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:bp" title="Boiling point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">36</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propane"> | |
| 7 | <formula concise=" C 3 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H8/c1-3-2/h3H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Propane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.899888" y3="-0.122054" z3="1.085334"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.255016" y3="-0.064188" z3="0.199363"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.556942" y3="0.825326" z3="-0.369401"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.475813" y3="-0.939742" z3="-0.425536"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.206595" y3="-0.009366" z3="0.583463"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.470814" y3="-0.900172" z3="1.186581"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.389866" y3="0.860845" z3="1.243977"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.101463" y3="0.071268" z3="-0.632844"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.888184" y3="0.965926" z3="-1.232829"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.970055" y3="-0.799104" z3="-1.289367"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.160680" y3="0.111260" z3="-0.348741"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="1"/> | |
| 25 | <bond atomRefs2="a2 a3" order="1"/> | |
| 26 | <bond atomRefs2="a2 a4" order="1"/> | |
| 27 | <bond atomRefs2="a2 a5" order="1"/> | |
| 28 | <bond atomRefs2="a5 a6" order="1"/> | |
| 29 | <bond atomRefs2="a5 a7" order="1"/> | |
| 30 | <bond atomRefs2="a5 a8" order="1"/> | |
| 31 | <bond atomRefs2="a8 a9" order="1"/> | |
| 32 | <bond atomRefs2="a8 a10" order="1"/> | |
| 33 | <bond atomRefs2="a8 a11" order="1"/> | |
| 34 | </bondArray> | |
| 35 | <propertyList> | |
| 36 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">44.0956</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">44.0626003</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:mp" title="Melting point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-188</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:bp" title="Boiling point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-42</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_tetracosane"> | |
| 7 | <formula concise=" C 24 H 50 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Tetracosane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="13.726727" y3="0.524275" z3="6.819864"/> | |
| 12 | <atom id="a2" elementType="C" x3="13.180767" y3="0.504958" z3="5.868130"/> | |
| 13 | <atom id="a3" elementType="H" x3="13.468324" y3="1.403693" z3="5.306356"/> | |
| 14 | <atom id="a4" elementType="H" x3="13.541698" y3="-0.362897" z3="5.300217"/> | |
| 15 | <atom id="a5" elementType="C" x3="11.686956" y3="0.441976" z3="6.093114"/> | |
| 16 | <atom id="a6" elementType="H" x3="11.431974" y3="-0.455154" z3="6.691760"/> | |
| 17 | <atom id="a7" elementType="H" x3="11.358976" y3="1.307885" z3="6.702121"/> | |
| 18 | <atom id="a8" elementType="C" x3="10.926111" y3="0.418113" z3="4.777094"/> | |
| 19 | <atom id="a9" elementType="H" x3="11.180716" y3="1.315396" z3="4.177668"/> | |
| 20 | <atom id="a10" elementType="H" x3="11.253883" y3="-0.448027" z3="4.167515"/> | |
| 21 | <atom id="a11" elementType="C" x3="9.424711" y3="0.354335" z3="5.005519"/> | |
| 22 | <atom id="a12" elementType="H" x3="9.170842" y3="-0.543842" z3="5.604004"/> | |
| 23 | <atom id="a13" elementType="H" x3="9.097547" y3="1.219895" z3="5.616378"/> | |
| 24 | <atom id="a14" elementType="C" x3="8.665546" y3="0.331917" z3="3.688768"/> | |
| 25 | <atom id="a15" elementType="H" x3="8.919342" y3="1.229938" z3="3.090016"/> | |
| 26 | <atom id="a16" elementType="H" x3="8.992609" y3="-0.533732" z3="3.078015"/> | |
| 27 | <atom id="a17" elementType="C" x3="7.164091" y3="0.267827" z3="3.917500"/> | |
| 28 | <atom id="a18" elementType="H" x3="6.910407" y3="-0.630784" z3="4.515421"/> | |
| 29 | <atom id="a19" elementType="H" x3="6.836935" y3="1.132967" z3="4.528966"/> | |
| 30 | <atom id="a20" elementType="C" x3="6.404701" y3="0.246172" z3="2.600848"/> | |
| 31 | <atom id="a21" elementType="H" x3="6.658058" y3="1.144729" z3="2.002711"/> | |
| 32 | <atom id="a22" elementType="H" x3="6.731853" y3="-0.618930" z3="1.989364"/> | |
| 33 | <atom id="a23" elementType="C" x3="4.903329" y3="0.181436" z3="2.829997"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.650136" y3="-0.717768" z3="3.427241"/> | |
| 35 | <atom id="a25" elementType="H" x3="4.576134" y3="1.045960" z3="3.442312"/> | |
| 36 | <atom id="a26" elementType="C" x3="4.143451" y3="0.160680" z3="1.513625"/> | |
| 37 | <atom id="a27" elementType="H" x3="4.396212" y3="1.059877" z3="0.916202"/> | |
| 38 | <atom id="a28" elementType="H" x3="4.470685" y3="-0.703734" z3="0.901215"/> | |
| 39 | <atom id="a29" elementType="C" x3="2.642201" y3="0.095142" z3="1.743362"/> | |
| 40 | <atom id="a30" elementType="H" x3="2.389618" y3="-0.804700" z3="2.339897"/> | |
| 41 | <atom id="a31" elementType="H" x3="2.314908" y3="0.958987" z3="2.356582"/> | |
| 42 | <atom id="a32" elementType="C" x3="1.881807" y3="0.075247" z3="0.427277"/> | |
| 43 | <atom id="a33" elementType="H" x3="2.134134" y3="0.974977" z3="-0.169532"/> | |
| 44 | <atom id="a34" elementType="H" x3="2.209021" y3="-0.788610" z3="-0.185928"/> | |
| 45 | <atom id="a35" elementType="C" x3="0.380632" y3="0.009193" z3="0.657438"/> | |
| 46 | <atom id="a36" elementType="H" x3="0.128430" y3="-0.890977" z3="1.253641"/> | |
| 47 | <atom id="a37" elementType="H" x3="0.053270" y3="0.872682" z3="1.271122"/> | |
| 48 | <atom id="a38" elementType="C" x3="-0.380005" y3="-0.010328" z3="-0.658506"/> | |
| 49 | <atom id="a39" elementType="H" x3="-0.127637" y3="0.889495" z3="-1.255162"/> | |
| 50 | <atom id="a40" elementType="H" x3="-0.052963" y3="-0.874101" z3="-1.271931"/> | |
| 51 | <atom id="a41" elementType="C" x3="-1.881173" y3="-0.076233" z3="-0.428267"/> | |
| 52 | <atom id="a42" elementType="H" x3="-2.133439" y3="-0.976217" z3="0.168181"/> | |
| 53 | <atom id="a43" elementType="H" x3="-2.208493" y3="0.787444" z3="0.185163"/> | |
| 54 | <atom id="a44" elementType="C" x3="-2.641698" y3="-0.096099" z3="-1.744274"/> | |
| 55 | <atom id="a45" elementType="H" x3="-2.388936" y3="0.803349" z3="-2.341326"/> | |
| 56 | <atom id="a46" elementType="H" x3="-2.314867" y3="-0.960282" z3="-2.357232"/> | |
| 57 | <atom id="a47" elementType="C" x3="-4.142930" y3="-0.161364" z3="-1.514314"/> | |
| 58 | <atom id="a48" elementType="H" x3="-4.395650" y3="-1.060807" z3="-0.917241"/> | |
| 59 | <atom id="a49" elementType="H" x3="-4.470142" y3="0.702889" z3="-0.901637"/> | |
| 60 | <atom id="a50" elementType="C" x3="-4.903069" y3="-0.182007" z3="-2.830540"/> | |
| 61 | <atom id="a51" elementType="H" x3="-4.649790" y3="0.716880" z3="-3.428223"/> | |
| 62 | <atom id="a52" elementType="H" x3="-4.576340" y3="-1.046789" z3="-3.442717"/> | |
| 63 | <atom id="a53" elementType="C" x3="-6.404403" y3="-0.246570" z3="-2.601052"/> | |
| 64 | <atom id="a54" elementType="H" x3="-6.657634" y3="-1.145517" z3="-2.003452"/> | |
| 65 | <atom id="a55" elementType="H" x3="-6.731506" y3="0.618220" z3="-1.989070"/> | |
| 66 | <atom id="a56" elementType="C" x3="-7.164143" y3="-0.267805" z3="-3.917505"/> | |
| 67 | <atom id="a57" elementType="H" x3="-6.910687" y3="0.630817" z3="-4.515508"/> | |
| 68 | <atom id="a58" elementType="H" x3="-6.837233" y3="-1.132844" z3="-4.529215"/> | |
| 69 | <atom id="a59" elementType="C" x3="-8.665522" y3="-0.332289" z3="-3.688373"/> | |
| 70 | <atom id="a60" elementType="H" x3="-8.918987" y3="-1.231425" z3="-3.091167"/> | |
| 71 | <atom id="a61" elementType="H" x3="-8.992661" y3="0.532291" z3="-3.076119"/> | |
| 72 | <atom id="a62" elementType="C" x3="-9.425116" y3="-0.352932" z3="-5.004904"/> | |
| 73 | <atom id="a63" elementType="H" x3="-9.172128" y3="0.546313" z3="-5.602164"/> | |
| 74 | <atom id="a64" elementType="H" x3="-9.097646" y3="-1.217266" z3="-5.617305"/> | |
| 75 | <atom id="a65" elementType="C" x3="-10.926389" y3="-0.418529" z3="-4.776112"/> | |
| 76 | <atom id="a66" elementType="H" x3="-11.180099" y3="-1.318761" z3="-4.180755"/> | |
| 77 | <atom id="a67" elementType="H" x3="-11.254672" y3="0.444626" z3="-4.162551"/> | |
| 78 | <atom id="a68" elementType="C" x3="-11.687752" y3="-0.437216" z3="-6.091915"/> | |
| 79 | <atom id="a69" elementType="H" x3="-11.434504" y3="0.463094" z3="-6.686517"/> | |
| 80 | <atom id="a70" elementType="H" x3="-11.358725" y3="-1.299671" z3="-6.705213"/> | |
| 81 | <atom id="a71" elementType="C" x3="-13.181363" y3="-0.503983" z3="-5.866691"/> | |
| 82 | <atom id="a72" elementType="H" x3="-13.467509" y3="-1.408418" z3="-5.313425"/> | |
| 83 | <atom id="a73" elementType="H" x3="-13.543221" y3="0.358013" z3="-5.290465"/> | |
| 84 | <atom id="a74" elementType="H" x3="-13.727781" y3="-0.515078" z3="-6.818305"/> | |
| 85 | </atomArray> | |
| 86 | <bondArray> | |
| 87 | <bond atomRefs2="a1 a2" order="1"/> | |
| 88 | <bond atomRefs2="a2 a3" order="1"/> | |
| 89 | <bond atomRefs2="a2 a4" order="1"/> | |
| 90 | <bond atomRefs2="a2 a5" order="1"/> | |
| 91 | <bond atomRefs2="a5 a6" order="1"/> | |
| 92 | <bond atomRefs2="a5 a7" order="1"/> | |
| 93 | <bond atomRefs2="a5 a8" order="1"/> | |
| 94 | <bond atomRefs2="a8 a9" order="1"/> | |
| 95 | <bond atomRefs2="a8 a10" order="1"/> | |
| 96 | <bond atomRefs2="a8 a11" order="1"/> | |
| 97 | <bond atomRefs2="a11 a12" order="1"/> | |
| 98 | <bond atomRefs2="a11 a13" order="1"/> | |
| 99 | <bond atomRefs2="a11 a14" order="1"/> | |
| 100 | <bond atomRefs2="a14 a15" order="1"/> | |
| 101 | <bond atomRefs2="a14 a16" order="1"/> | |
| 102 | <bond atomRefs2="a14 a17" order="1"/> | |
| 103 | <bond atomRefs2="a17 a18" order="1"/> | |
| 104 | <bond atomRefs2="a17 a19" order="1"/> | |
| 105 | <bond atomRefs2="a17 a20" order="1"/> | |
| 106 | <bond atomRefs2="a20 a21" order="1"/> | |
| 107 | <bond atomRefs2="a20 a22" order="1"/> | |
| 108 | <bond atomRefs2="a20 a23" order="1"/> | |
| 109 | <bond atomRefs2="a23 a24" order="1"/> | |
| 110 | <bond atomRefs2="a23 a25" order="1"/> | |
| 111 | <bond atomRefs2="a23 a26" order="1"/> | |
| 112 | <bond atomRefs2="a26 a27" order="1"/> | |
| 113 | <bond atomRefs2="a26 a28" order="1"/> | |
| 114 | <bond atomRefs2="a26 a29" order="1"/> | |
| 115 | <bond atomRefs2="a29 a30" order="1"/> | |
| 116 | <bond atomRefs2="a29 a31" order="1"/> | |
| 117 | <bond atomRefs2="a29 a32" order="1"/> | |
| 118 | <bond atomRefs2="a32 a33" order="1"/> | |
| 119 | <bond atomRefs2="a32 a34" order="1"/> | |
| 120 | <bond atomRefs2="a32 a35" order="1"/> | |
| 121 | <bond atomRefs2="a35 a36" order="1"/> | |
| 122 | <bond atomRefs2="a35 a37" order="1"/> | |
| 123 | <bond atomRefs2="a35 a38" order="1"/> | |
| 124 | <bond atomRefs2="a38 a39" order="1"/> | |
| 125 | <bond atomRefs2="a38 a40" order="1"/> | |
| 126 | <bond atomRefs2="a38 a41" order="1"/> | |
| 127 | <bond atomRefs2="a41 a42" order="1"/> | |
| 128 | <bond atomRefs2="a41 a43" order="1"/> | |
| 129 | <bond atomRefs2="a41 a44" order="1"/> | |
| 130 | <bond atomRefs2="a44 a45" order="1"/> | |
| 131 | <bond atomRefs2="a44 a46" order="1"/> | |
| 132 | <bond atomRefs2="a44 a47" order="1"/> | |
| 133 | <bond atomRefs2="a47 a48" order="1"/> | |
| 134 | <bond atomRefs2="a47 a49" order="1"/> | |
| 135 | <bond atomRefs2="a47 a50" order="1"/> | |
| 136 | <bond atomRefs2="a50 a51" order="1"/> | |
| 137 | <bond atomRefs2="a50 a52" order="1"/> | |
| 138 | <bond atomRefs2="a50 a53" order="1"/> | |
| 139 | <bond atomRefs2="a53 a54" order="1"/> | |
| 140 | <bond atomRefs2="a53 a55" order="1"/> | |
| 141 | <bond atomRefs2="a53 a56" order="1"/> | |
| 142 | <bond atomRefs2="a56 a57" order="1"/> | |
| 143 | <bond atomRefs2="a56 a58" order="1"/> | |
| 144 | <bond atomRefs2="a56 a59" order="1"/> | |
| 145 | <bond atomRefs2="a59 a60" order="1"/> | |
| 146 | <bond atomRefs2="a59 a61" order="1"/> | |
| 147 | <bond atomRefs2="a59 a62" order="1"/> | |
| 148 | <bond atomRefs2="a62 a63" order="1"/> | |
| 149 | <bond atomRefs2="a62 a64" order="1"/> | |
| 150 | <bond atomRefs2="a62 a65" order="1"/> | |
| 151 | <bond atomRefs2="a65 a66" order="1"/> | |
| 152 | <bond atomRefs2="a65 a67" order="1"/> | |
| 153 | <bond atomRefs2="a65 a68" order="1"/> | |
| 154 | <bond atomRefs2="a68 a69" order="1"/> | |
| 155 | <bond atomRefs2="a68 a70" order="1"/> | |
| 156 | <bond atomRefs2="a68 a71" order="1"/> | |
| 157 | <bond atomRefs2="a71 a72" order="1"/> | |
| 158 | <bond atomRefs2="a71 a73" order="1"/> | |
| 159 | <bond atomRefs2="a71 a74" order="1"/> | |
| 160 | </bondArray> | |
| 161 | <propertyList> | |
| 162 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 163 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">338.6538</scalar> | |
| 164 | </property> | |
| 165 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 166 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">338.3912516</scalar> | |
| 167 | </property> | |
| 168 | <property dictRef="cml:mp" title="Melting point"> | |
| 169 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">50</scalar> | |
| 170 | </property> | |
| 171 | <property dictRef="cml:bp" title="Boiling point"> | |
| 172 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">391</scalar> | |
| 173 | </property> | |
| 174 | </propertyList> | |
| 175 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_tetradecane"> | |
| 7 | <formula concise=" C 14 H 30 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Tetradecane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="8.164641" y3="0.139054" z3="0.010182"/> | |
| 12 | <atom id="a2" elementType="C" x3="6.858912" y3="0.901264" z3="-0.001436"/> | |
| 13 | <atom id="a3" elementType="C" x3="5.664630" y3="-0.039470" z3="0.008729"/> | |
| 14 | <atom id="a4" elementType="C" x3="4.353272" y3="0.729048" z3="-0.002939"/> | |
| 15 | <atom id="a5" elementType="C" x3="3.160077" y3="-0.212660" z3="0.007359"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.848978" y3="0.556565" z3="-0.004328"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.655472" y3="-0.384738" z3="0.005945"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.655468" y3="0.384797" z3="-0.005762"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.848973" y3="-0.556507" z3="0.004499"/> | |
| 20 | <atom id="a10" elementType="C" x3="-3.160073" y3="0.212716" z3="-0.007220"/> | |
| 21 | <atom id="a11" elementType="C" x3="-4.353265" y3="-0.728996" z3="0.003028"/> | |
| 22 | <atom id="a12" elementType="C" x3="-5.664626" y3="0.039516" z3="-0.008693"/> | |
| 23 | <atom id="a13" elementType="C" x3="-6.858903" y3="-0.901225" z3="0.001709"/> | |
| 24 | <atom id="a14" elementType="H" x3="8.255485" y3="-0.495485" z3="0.901857"/> | |
| 25 | <atom id="a15" elementType="H" x3="9.024391" y3="0.821070" z3="0.003888"/> | |
| 26 | <atom id="a16" elementType="H" x3="8.258982" y3="-0.516030" z3="-0.866118"/> | |
| 27 | <atom id="a17" elementType="H" x3="6.812638" y3="1.558816" z3="-0.892356"/> | |
| 28 | <atom id="a18" elementType="H" x3="6.809967" y3="1.581568" z3="0.872103"/> | |
| 29 | <atom id="a19" elementType="H" x3="5.710466" y3="-0.697933" z3="0.899556"/> | |
| 30 | <atom id="a20" elementType="H" x3="5.713044" y3="-0.719940" z3="-0.865246"/> | |
| 31 | <atom id="a21" elementType="H" x3="4.308290" y3="1.386990" z3="-0.894274"/> | |
| 32 | <atom id="a22" elementType="H" x3="4.305739" y3="1.409863" z3="0.870930"/> | |
| 33 | <atom id="a23" elementType="H" x3="3.204954" y3="-0.871044" z3="0.898342"/> | |
| 34 | <atom id="a24" elementType="H" x3="3.207458" y3="-0.893166" z3="-0.866700"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.804267" y3="1.214513" z3="-0.895664"/> | |
| 36 | <atom id="a26" elementType="H" x3="1.801699" y3="1.237385" z3="0.869539"/> | |
| 37 | <atom id="a27" elementType="H" x3="0.700119" y3="-1.043139" z3="0.896948"/> | |
| 38 | <atom id="a28" elementType="H" x3="0.702645" y3="-1.065255" z3="-0.868137"/> | |
| 39 | <atom id="a29" elementType="H" x3="-0.700093" y3="1.042741" z3="-0.897114"/> | |
| 40 | <atom id="a30" elementType="H" x3="-0.702681" y3="1.065618" z3="0.868119"/> | |
| 41 | <atom id="a31" elementType="H" x3="-1.804259" y3="-1.214908" z3="0.895489"/> | |
| 42 | <atom id="a32" elementType="H" x3="-1.801713" y3="-1.237027" z3="-0.869567"/> | |
| 43 | <atom id="a33" elementType="H" x3="-3.204908" y3="0.870651" z3="-0.898548"/> | |
| 44 | <atom id="a34" elementType="H" x3="-3.207516" y3="0.893520" z3="0.866641"/> | |
| 45 | <atom id="a35" elementType="H" x3="-4.308295" y3="-1.387389" z3="0.894020"/> | |
| 46 | <atom id="a36" elementType="H" x3="-4.305734" y3="-1.409510" z3="-0.871035"/> | |
| 47 | <atom id="a37" elementType="H" x3="-5.710514" y3="0.697393" z3="-0.899954"/> | |
| 48 | <atom id="a38" elementType="H" x3="-5.713019" y3="0.720414" z3="0.864992"/> | |
| 49 | <atom id="a39" elementType="C" x3="-8.164637" y3="-0.139030" z3="-0.009961"/> | |
| 50 | <atom id="a40" elementType="H" x3="-6.812523" y3="-1.559050" z3="0.892412"/> | |
| 51 | <atom id="a41" elementType="H" x3="-6.810064" y3="-1.581403" z3="-0.871895"/> | |
| 52 | <atom id="a42" elementType="H" x3="-8.257926" y3="0.518290" z3="0.864821"/> | |
| 53 | <atom id="a43" elementType="H" x3="-9.024357" y3="-0.820977" z3="-0.000917"/> | |
| 54 | <atom id="a44" elementType="H" x3="-8.256573" y3="0.493089" z3="-0.903246"/> | |
| 55 | </atomArray> | |
| 56 | <bondArray> | |
| 57 | <bond atomRefs2="a1 a2" order="1"/> | |
| 58 | <bond atomRefs2="a2 a3" order="1"/> | |
| 59 | <bond atomRefs2="a3 a4" order="1"/> | |
| 60 | <bond atomRefs2="a4 a5" order="1"/> | |
| 61 | <bond atomRefs2="a5 a6" order="1"/> | |
| 62 | <bond atomRefs2="a6 a7" order="1"/> | |
| 63 | <bond atomRefs2="a7 a8" order="1"/> | |
| 64 | <bond atomRefs2="a8 a9" order="1"/> | |
| 65 | <bond atomRefs2="a9 a10" order="1"/> | |
| 66 | <bond atomRefs2="a10 a11" order="1"/> | |
| 67 | <bond atomRefs2="a11 a12" order="1"/> | |
| 68 | <bond atomRefs2="a12 a13" order="1"/> | |
| 69 | <bond atomRefs2="a1 a14" order="1"/> | |
| 70 | <bond atomRefs2="a1 a15" order="1"/> | |
| 71 | <bond atomRefs2="a1 a16" order="1"/> | |
| 72 | <bond atomRefs2="a2 a17" order="1"/> | |
| 73 | <bond atomRefs2="a2 a18" order="1"/> | |
| 74 | <bond atomRefs2="a3 a19" order="1"/> | |
| 75 | <bond atomRefs2="a3 a20" order="1"/> | |
| 76 | <bond atomRefs2="a4 a21" order="1"/> | |
| 77 | <bond atomRefs2="a4 a22" order="1"/> | |
| 78 | <bond atomRefs2="a5 a23" order="1"/> | |
| 79 | <bond atomRefs2="a5 a24" order="1"/> | |
| 80 | <bond atomRefs2="a6 a25" order="1"/> | |
| 81 | <bond atomRefs2="a6 a26" order="1"/> | |
| 82 | <bond atomRefs2="a7 a27" order="1"/> | |
| 83 | <bond atomRefs2="a7 a28" order="1"/> | |
| 84 | <bond atomRefs2="a8 a29" order="1"/> | |
| 85 | <bond atomRefs2="a8 a30" order="1"/> | |
| 86 | <bond atomRefs2="a9 a31" order="1"/> | |
| 87 | <bond atomRefs2="a9 a32" order="1"/> | |
| 88 | <bond atomRefs2="a10 a33" order="1"/> | |
| 89 | <bond atomRefs2="a10 a34" order="1"/> | |
| 90 | <bond atomRefs2="a11 a35" order="1"/> | |
| 91 | <bond atomRefs2="a11 a36" order="1"/> | |
| 92 | <bond atomRefs2="a12 a37" order="1"/> | |
| 93 | <bond atomRefs2="a12 a38" order="1"/> | |
| 94 | <bond atomRefs2="a13 a39" order="1"/> | |
| 95 | <bond atomRefs2="a13 a40" order="1"/> | |
| 96 | <bond atomRefs2="a13 a41" order="1"/> | |
| 97 | <bond atomRefs2="a39 a42" order="1"/> | |
| 98 | <bond atomRefs2="a39 a43" order="1"/> | |
| 99 | <bond atomRefs2="a39 a44" order="1"/> | |
| 100 | </bondArray> | |
| 101 | <propertyList> | |
| 102 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 103 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">198.3880</scalar> | |
| 104 | </property> | |
| 105 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 106 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">198.2347510</scalar> | |
| 107 | </property> | |
| 108 | <property dictRef="cml:mp" title="Melting point"> | |
| 109 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">6</scalar> | |
| 110 | </property> | |
| 111 | <property dictRef="cml:bp" title="Boiling point"> | |
| 112 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">253</scalar> | |
| 113 | </property> | |
| 114 | </propertyList> | |
| 115 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_tridecane"> | |
| 7 | <formula concise=" C 13 H 28 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Tridecane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="7.535279" y3="0.116240" z3="0.003915"/> | |
| 12 | <atom id="a2" elementType="C" x3="6.233109" y3="0.884355" z3="-0.016924"/> | |
| 13 | <atom id="a3" elementType="C" x3="5.034596" y3="-0.050733" z3="0.005778"/> | |
| 14 | <atom id="a4" elementType="C" x3="3.726572" y3="0.723264" z3="-0.015200"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.529507" y3="-0.213312" z3="0.007771"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.221419" y3="0.560815" z3="-0.013215"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.024358" y3="-0.375766" z3="0.009731"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.283662" y3="0.398487" z3="-0.011294"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.480768" y3="-0.538026" z3="0.011614"/> | |
| 20 | <atom id="a10" elementType="C" x3="-3.788881" y3="0.236064" z3="-0.009434"/> | |
| 21 | <atom id="a11" elementType="C" x3="-4.985767" y3="-0.700540" z3="0.013465"/> | |
| 22 | <atom id="a12" elementType="C" x3="-6.295303" y3="0.071577" z3="-0.007211"/> | |
| 23 | <atom id="a13" elementType="C" x3="-7.486922" y3="-0.858753" z3="0.015451"/> | |
| 24 | <atom id="a14" elementType="H" x3="7.623467" y3="-0.507434" z3="0.903502"/> | |
| 25 | <atom id="a15" elementType="H" x3="8.398232" y3="0.794055" z3="-0.011248"/> | |
| 26 | <atom id="a16" elementType="H" x3="7.626224" y3="-0.550307" z3="-0.864075"/> | |
| 27 | <atom id="a17" elementType="H" x3="6.189463" y3="1.530679" z3="-0.916155"/> | |
| 28 | <atom id="a18" elementType="H" x3="6.187723" y3="1.576011" z3="0.847849"/> | |
| 29 | <atom id="a19" elementType="H" x3="5.077897" y3="-0.697909" z3="0.904960"/> | |
| 30 | <atom id="a20" elementType="H" x3="5.079558" y3="-0.742553" z3="-0.859421"/> | |
| 31 | <atom id="a21" elementType="H" x3="3.683934" y3="1.369845" z3="-0.914912"/> | |
| 32 | <atom id="a22" elementType="H" x3="3.682372" y3="1.415451" z3="0.849854"/> | |
| 33 | <atom id="a23" elementType="H" x3="2.572196" y3="-0.860338" z3="0.907151"/> | |
| 34 | <atom id="a24" elementType="H" x3="2.573709" y3="-0.905209" z3="-0.857473"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.178768" y3="1.207390" z3="-0.912930"/> | |
| 36 | <atom id="a26" elementType="H" x3="1.177191" y3="1.252986" z3="0.851848"/> | |
| 37 | <atom id="a27" elementType="H" x3="0.066969" y3="-1.022790" z3="0.909115"/> | |
| 38 | <atom id="a28" elementType="H" x3="0.068522" y3="-1.067664" z3="-0.855514"/> | |
| 39 | <atom id="a29" elementType="H" x3="-1.326209" y3="1.045068" z3="-0.911008"/> | |
| 40 | <atom id="a30" elementType="H" x3="-1.327835" y3="1.090660" z3="0.853769"/> | |
| 41 | <atom id="a31" elementType="H" x3="-2.438183" y3="-1.185059" z3="0.910996"/> | |
| 42 | <atom id="a32" elementType="H" x3="-2.436592" y3="-1.229927" z3="-0.853629"/> | |
| 43 | <atom id="a33" elementType="H" x3="-3.831543" y3="0.882645" z3="-0.909141"/> | |
| 44 | <atom id="a34" elementType="H" x3="-3.833188" y3="0.928239" z3="0.855621"/> | |
| 45 | <atom id="a35" elementType="H" x3="-4.943601" y3="-1.347836" z3="0.912618"/> | |
| 46 | <atom id="a36" elementType="H" x3="-4.942253" y3="-1.392408" z3="-0.851769"/> | |
| 47 | <atom id="a37" elementType="H" x3="-6.337102" y3="0.718129" z3="-0.906364"/> | |
| 48 | <atom id="a38" elementType="H" x3="-6.338521" y3="0.763275" z3="0.857639"/> | |
| 49 | <atom id="a39" elementType="H" x3="-8.430513" y3="-0.298584" z3="0.002216"/> | |
| 50 | <atom id="a40" elementType="H" x3="-7.491931" y3="-1.488927" z3="0.914820"/> | |
| 51 | <atom id="a41" elementType="H" x3="-7.492303" y3="-1.531163" z3="-0.852768"/> | |
| 52 | </atomArray> | |
| 53 | <bondArray> | |
| 54 | <bond atomRefs2="a1 a2" order="1"/> | |
| 55 | <bond atomRefs2="a2 a3" order="1"/> | |
| 56 | <bond atomRefs2="a3 a4" order="1"/> | |
| 57 | <bond atomRefs2="a4 a5" order="1"/> | |
| 58 | <bond atomRefs2="a5 a6" order="1"/> | |
| 59 | <bond atomRefs2="a6 a7" order="1"/> | |
| 60 | <bond atomRefs2="a7 a8" order="1"/> | |
| 61 | <bond atomRefs2="a8 a9" order="1"/> | |
| 62 | <bond atomRefs2="a9 a10" order="1"/> | |
| 63 | <bond atomRefs2="a10 a11" order="1"/> | |
| 64 | <bond atomRefs2="a11 a12" order="1"/> | |
| 65 | <bond atomRefs2="a12 a13" order="1"/> | |
| 66 | <bond atomRefs2="a1 a14" order="1"/> | |
| 67 | <bond atomRefs2="a1 a15" order="1"/> | |
| 68 | <bond atomRefs2="a1 a16" order="1"/> | |
| 69 | <bond atomRefs2="a2 a17" order="1"/> | |
| 70 | <bond atomRefs2="a2 a18" order="1"/> | |
| 71 | <bond atomRefs2="a3 a19" order="1"/> | |
| 72 | <bond atomRefs2="a3 a20" order="1"/> | |
| 73 | <bond atomRefs2="a4 a21" order="1"/> | |
| 74 | <bond atomRefs2="a4 a22" order="1"/> | |
| 75 | <bond atomRefs2="a5 a23" order="1"/> | |
| 76 | <bond atomRefs2="a5 a24" order="1"/> | |
| 77 | <bond atomRefs2="a6 a25" order="1"/> | |
| 78 | <bond atomRefs2="a6 a26" order="1"/> | |
| 79 | <bond atomRefs2="a7 a27" order="1"/> | |
| 80 | <bond atomRefs2="a7 a28" order="1"/> | |
| 81 | <bond atomRefs2="a8 a29" order="1"/> | |
| 82 | <bond atomRefs2="a8 a30" order="1"/> | |
| 83 | <bond atomRefs2="a9 a31" order="1"/> | |
| 84 | <bond atomRefs2="a9 a32" order="1"/> | |
| 85 | <bond atomRefs2="a10 a33" order="1"/> | |
| 86 | <bond atomRefs2="a10 a34" order="1"/> | |
| 87 | <bond atomRefs2="a11 a35" order="1"/> | |
| 88 | <bond atomRefs2="a11 a36" order="1"/> | |
| 89 | <bond atomRefs2="a12 a37" order="1"/> | |
| 90 | <bond atomRefs2="a12 a38" order="1"/> | |
| 91 | <bond atomRefs2="a13 a39" order="1"/> | |
| 92 | <bond atomRefs2="a13 a40" order="1"/> | |
| 93 | <bond atomRefs2="a13 a41" order="1"/> | |
| 94 | </bondArray> | |
| 95 | <propertyList> | |
| 96 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 97 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">184.3614</scalar> | |
| 98 | </property> | |
| 99 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 100 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">184.2191009</scalar> | |
| 101 | </property> | |
| 102 | <property dictRef="cml:mp" title="Melting point"> | |
| 103 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-5</scalar> | |
| 104 | </property> | |
| 105 | <property dictRef="cml:bp" title="Boiling point"> | |
| 106 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">235</scalar> | |
| 107 | </property> | |
| 108 | </propertyList> | |
| 109 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_undecane"> | |
| 7 | <formula concise=" C 11 H 24 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Undecane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="6.553521" y3="0.710731" z3="2.849371"/> | |
| 12 | <atom id="a2" elementType="C" x3="5.937577" y3="0.664032" z3="1.942359"/> | |
| 13 | <atom id="a3" elementType="H" x3="6.105369" y3="1.594244" z3="1.383300"/> | |
| 14 | <atom id="a4" elementType="H" x3="6.322410" y3="-0.159574" z3="1.326286"/> | |
| 15 | <atom id="a5" elementType="C" x3="4.476360" y3="0.472040" z3="2.280051"/> | |
| 16 | <atom id="a6" elementType="H" x3="4.343778" y3="-0.454449" z3="2.873586"/> | |
| 17 | <atom id="a7" elementType="H" x3="4.127570" y3="1.295791" z3="2.934298"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.618597" y3="0.409492" z3="1.026384"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.750605" y3="1.336192" z3="0.432209"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.967258" y3="-0.414361" z3="0.371464"/> | |
| 21 | <atom id="a11" elementType="C" x3="2.150217" y3="0.215737" z3="1.368102"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.018925" y3="-0.711919" z3="1.961047"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.802376" y3="1.038924" z3="2.024419"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.293853" y3="0.155142" z3="0.113667"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.424759" y3="1.082817" z3="-0.479324"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.641818" y3="-0.667850" z3="-0.542793"/> | |
| 27 | <atom id="a17" elementType="C" x3="-0.174486" y3="-0.039487" z3="0.455623"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.305366" y3="-0.967862" z3="1.047532"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.522447" y3="0.782843" z3="1.112949"/> | |
| 30 | <atom id="a20" elementType="C" x3="-1.031023" y3="-0.098934" z3="-0.798762"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.900127" y3="0.829232" z3="-1.390991"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.683240" y3="-0.921402" z3="-1.455973"/> | |
| 33 | <atom id="a23" elementType="C" x3="-2.499343" y3="-0.293694" z3="-0.456856"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.630227" y3="-1.222276" z3="0.134723"/> | |
| 35 | <atom id="a25" elementType="H" x3="-2.847265" y3="0.528403" z3="0.200783"/> | |
| 36 | <atom id="a26" elementType="C" x3="-3.355906" y3="-0.352694" z3="-1.711099"/> | |
| 37 | <atom id="a27" elementType="H" x3="-3.224627" y3="0.574916" z3="-2.304021"/> | |
| 38 | <atom id="a28" elementType="H" x3="-3.009621" y3="-1.175719" z3="-2.368316"/> | |
| 39 | <atom id="a29" elementType="C" x3="-4.825137" y3="-0.545728" z3="-1.371123"/> | |
| 40 | <atom id="a30" elementType="H" x3="-4.955876" y3="-1.473038" z3="-0.778463"/> | |
| 41 | <atom id="a31" elementType="H" x3="-5.171156" y3="0.277188" z3="-0.714360"/> | |
| 42 | <atom id="a32" elementType="C" x3="-5.678737" y3="-0.605204" z3="-2.617628"/> | |
| 43 | <atom id="a33" elementType="H" x3="-5.596865" y3="0.316416" z3="-3.209160"/> | |
| 44 | <atom id="a34" elementType="H" x3="-5.384759" y3="-1.437862" z3="-3.270490"/> | |
| 45 | <atom id="a35" elementType="H" x3="-6.738774" y3="-0.742090" z3="-2.368798"/> | |
| 46 | </atomArray> | |
| 47 | <bondArray> | |
| 48 | <bond atomRefs2="a1 a2" order="1"/> | |
| 49 | <bond atomRefs2="a2 a3" order="1"/> | |
| 50 | <bond atomRefs2="a2 a4" order="1"/> | |
| 51 | <bond atomRefs2="a2 a5" order="1"/> | |
| 52 | <bond atomRefs2="a5 a6" order="1"/> | |
| 53 | <bond atomRefs2="a5 a7" order="1"/> | |
| 54 | <bond atomRefs2="a5 a8" order="1"/> | |
| 55 | <bond atomRefs2="a8 a9" order="1"/> | |
| 56 | <bond atomRefs2="a8 a10" order="1"/> | |
| 57 | <bond atomRefs2="a8 a11" order="1"/> | |
| 58 | <bond atomRefs2="a11 a12" order="1"/> | |
| 59 | <bond atomRefs2="a11 a13" order="1"/> | |
| 60 | <bond atomRefs2="a11 a14" order="1"/> | |
| 61 | <bond atomRefs2="a14 a15" order="1"/> | |
| 62 | <bond atomRefs2="a14 a16" order="1"/> | |
| 63 | <bond atomRefs2="a14 a17" order="1"/> | |
| 64 | <bond atomRefs2="a17 a18" order="1"/> | |
| 65 | <bond atomRefs2="a17 a19" order="1"/> | |
| 66 | <bond atomRefs2="a17 a20" order="1"/> | |
| 67 | <bond atomRefs2="a20 a21" order="1"/> | |
| 68 | <bond atomRefs2="a20 a22" order="1"/> | |
| 69 | <bond atomRefs2="a20 a23" order="1"/> | |
| 70 | <bond atomRefs2="a23 a24" order="1"/> | |
| 71 | <bond atomRefs2="a23 a25" order="1"/> | |
| 72 | <bond atomRefs2="a23 a26" order="1"/> | |
| 73 | <bond atomRefs2="a26 a27" order="1"/> | |
| 74 | <bond atomRefs2="a26 a28" order="1"/> | |
| 75 | <bond atomRefs2="a26 a29" order="1"/> | |
| 76 | <bond atomRefs2="a29 a30" order="1"/> | |
| 77 | <bond atomRefs2="a29 a31" order="1"/> | |
| 78 | <bond atomRefs2="a29 a32" order="1"/> | |
| 79 | <bond atomRefs2="a32 a33" order="1"/> | |
| 80 | <bond atomRefs2="a32 a34" order="1"/> | |
| 81 | <bond atomRefs2="a32 a35" order="1"/> | |
| 82 | </bondArray> | |
| 83 | <propertyList> | |
| 84 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 85 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">156.3083</scalar> | |
| 86 | </property> | |
| 87 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 88 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">156.1878008</scalar> | |
| 89 | </property> | |
| 90 | <property dictRef="cml:mp" title="Melting point"> | |
| 91 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-26</scalar> | |
| 92 | </property> | |
| 93 | <property dictRef="cml:bp" title="Boiling point"> | |
| 94 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">195</scalar> | |
| 95 | </property> | |
| 96 | </propertyList> | |
| 97 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylbut-2-ene"> | |
| 7 | <formula concise=" C 5 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10/c1-4-5(2)3/h4H,1-3H3"/> | |
| 9 | <name convention="IUPAC">2-Methylbut-2-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.174644" y3="1.527633" z3="0.033873"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.343320" y3="0.293052" z3="0.008415"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.111447" y3="-0.978381" z3="0.004134"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.994661" y3="0.363310" z3="-0.009214"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.903218" y3="-0.804355" z3="-0.035563"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.812110" y3="1.546884" z3="0.928391"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.571851" y3="2.445419" z3="0.037055"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.834598" y3="1.567871" z3="-0.843458"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.467465" y3="-1.867501" z3="-0.013937"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.746435" y3="-1.047903" z3="0.897999"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.768781" y3="-1.028157" z3="-0.874748"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.479639" y3="1.347898" z3="-0.004480"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.955614" y3="-0.493668" z3="-0.045603"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.760463" y3="-1.447159" z3="0.844497"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.737058" y3="-1.424946" z3="-0.927361"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a4" order="2"/> | |
| 31 | <bond atomRefs2="a4 a5" order="1"/> | |
| 32 | <bond atomRefs2="a1 a6" order="1"/> | |
| 33 | <bond atomRefs2="a1 a7" order="1"/> | |
| 34 | <bond atomRefs2="a1 a8" order="1"/> | |
| 35 | <bond atomRefs2="a3 a9" order="1"/> | |
| 36 | <bond atomRefs2="a3 a10" order="1"/> | |
| 37 | <bond atomRefs2="a3 a11" order="1"/> | |
| 38 | <bond atomRefs2="a4 a12" order="1"/> | |
| 39 | <bond atomRefs2="a5 a13" order="1"/> | |
| 40 | <bond atomRefs2="a5 a14" order="1"/> | |
| 41 | <bond atomRefs2="a5 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">70.1329</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">70.0782503</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-134</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">36</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylbuta-1_3-diene"> | |
| 7 | <formula concise=" C 5 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3"/> | |
| 9 | <name convention="IUPAC">2-Methylbuta-1,3-diene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.614550" y3="-0.885823" z3="0.245097"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.497485" y3="-0.174358" z3="0.057877"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.808121" y3="-0.834434" z3="0.107163"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.976006" y3="-0.220822" z3="-0.065192"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.552389" y3="1.289142" z3="-0.202448"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.608915" y3="-1.955215" z3="0.436878"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.605857" y3="-0.442315" z3="0.218054"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.781800" y3="-1.915103" z3="0.302726"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.921613" y3="-0.752458" z3="-0.019850"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.075483" y3="0.843482" z3="-0.261923"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.003869" y3="1.845542" z3="0.569987"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.097822" y3="1.531855" z3="-1.172767"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.582136" y3="1.670506" z3="-0.215602"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="2"/> | |
| 27 | <bond atomRefs2="a1 a6" order="1"/> | |
| 28 | <bond atomRefs2="a1 a7" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a5" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a3 a8" order="1"/> | |
| 33 | <bond atomRefs2="a4 a9" order="1"/> | |
| 34 | <bond atomRefs2="a4 a10" order="1"/> | |
| 35 | <bond atomRefs2="a5 a11" order="1"/> | |
| 36 | <bond atomRefs2="a5 a12" order="1"/> | |
| 37 | <bond atomRefs2="a5 a13" order="1"/> | |
| 38 | </bondArray> | |
| 39 | <propertyList> | |
| 40 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">68.1170</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">68.0626003</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:mp" title="Melting point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-146</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:bp" title="Boiling point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">34</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3E-penta-1_3-diene"> | |
| 7 | <formula concise=" C 5 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+"/> | |
| 9 | <name convention="IUPAC">(3E)-Penta-1,3-diene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.619821" y3="-0.133162" z3="-0.225854"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.440863" y3="0.484531" z3="-0.266692"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.193573" y3="-0.201854" z3="0.032637"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.988553" y3="0.422964" z3="-0.009787"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.733164" y3="-1.182821" z3="0.031181"/> | |
| 16 | <atom id="a6" elementType="H" x3="3.553186" y3="0.374289" z3="-0.448498"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.261616" y3="-1.265285" z3="0.297577"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.268487" y3="-0.253615" z3="0.289891"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.774582" y3="0.236561" z3="1.132653"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.143900" y3="-1.313465" z3="0.549043"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.942943" y3="-0.201020" z3="-0.575518"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.371690" y3="1.547153" z3="-0.531723"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.055448" y3="1.485724" z3="-0.274909"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="2"/> | |
| 27 | <bond atomRefs2="a1 a5" order="1"/> | |
| 28 | <bond atomRefs2="a1 a6" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a12" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a3 a7" order="1"/> | |
| 33 | <bond atomRefs2="a4 a8" order="1"/> | |
| 34 | <bond atomRefs2="a4 a13" order="1"/> | |
| 35 | <bond atomRefs2="a8 a9" order="1"/> | |
| 36 | <bond atomRefs2="a8 a10" order="1"/> | |
| 37 | <bond atomRefs2="a8 a11" order="1"/> | |
| 38 | </bondArray> | |
| 39 | <propertyList> | |
| 40 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">68.1170</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">68.0626003</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:mp" title="Melting point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-87</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:bp" title="Boiling point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">42</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3Z-penta-1_3-diene"> | |
| 7 | <formula concise=" C 5 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4-"/> | |
| 9 | <name convention="IUPAC">(3Z)-Penta-1,3-diene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.300767" y3="-0.759743" z3="-0.077876"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.115308" y3="-0.155325" z3="-0.104853"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.116610" y3="-0.826465" z3="0.278948"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.315843" y3="-0.232555" z3="0.256491"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.435061" y3="-1.792880" z3="0.230883"/> | |
| 16 | <atom id="a6" elementType="H" x3="3.218831" y3="-0.256867" z3="-0.365037"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.028712" y3="-1.872479" z3="0.598678"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.009056" y3="0.894834" z3="-0.423276"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.550958" y3="1.167805" z3="-0.155834"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.207224" y3="-0.795358" z3="0.558552"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.617484" y3="1.678387" z3="-0.446261"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.006108" y3="1.741335" z3="0.662364"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.236083" y3="1.209310" z3="-1.012778"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="2"/> | |
| 27 | <bond atomRefs2="a1 a5" order="1"/> | |
| 28 | <bond atomRefs2="a1 a6" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a8" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a3 a7" order="1"/> | |
| 33 | <bond atomRefs2="a4 a9" order="1"/> | |
| 34 | <bond atomRefs2="a4 a10" order="1"/> | |
| 35 | <bond atomRefs2="a9 a11" order="1"/> | |
| 36 | <bond atomRefs2="a9 a12" order="1"/> | |
| 37 | <bond atomRefs2="a9 a13" order="1"/> | |
| 38 | </bondArray> | |
| 39 | <propertyList> | |
| 40 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">68.1170</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">68.0626003</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:bp" title="Boiling point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">43</scalar> | |
| 48 | </property> | |
| 49 | </propertyList> | |
| 50 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3Z_3-ethylhepta-1_3-diene"> | |
| 7 | <formula concise=" C 9 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H16/c1-4-7-8-9(5-2)6-3/h5,8H,2,4,6-7H2,1,3H3/b9-8+"/> | |
| 9 | <name convention="IUPAC">(3Z)-3-Ethylhepta-1_3-diene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.068403" y3="0.073625" z3="0.012111"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.416135" y3="-1.248866" z3="-0.508522"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.626597" y3="-1.786782" z3="-0.380673"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.193643" y3="0.416631" z3="0.319357"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.372269" y3="-0.476682" z3="0.174426"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.610308" y3="-1.797143" z3="-1.013759"/> | |
| 17 | <atom id="a7" elementType="H" x3="3.442627" y3="-1.256251" z3="0.112881"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.880731" y3="-2.770729" z3="-0.759723"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.393495" y3="1.425475" z3="0.705864"/> | |
| 20 | <atom id="a10" elementType="C" x3="2.180663" y3="1.061305" z3="0.200384"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.987509" y3="1.691700" z3="1.090695"/> | |
| 22 | <atom id="a12" elementType="C" x3="2.354766" y3="1.932019" z3="-1.025882"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.124940" y3="0.511891" z3="0.418367"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.181540" y3="-1.442414" z3="0.685874"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.515555" y3="-0.729042" z3="-0.897269"/> | |
| 26 | <atom id="a16" elementType="C" x3="-2.639600" y3="0.157933" z3="0.728986"/> | |
| 27 | <atom id="a17" elementType="C" x3="-3.828661" y3="-0.763077" z3="0.574219"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.836993" y3="1.119909" z3="0.215682"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.495788" y3="0.414933" z3="1.797098"/> | |
| 30 | <atom id="a20" elementType="H" x3="1.442805" y3="2.502169" z3="-1.246676"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.590038" y3="1.334154" z3="-1.915831"/> | |
| 32 | <atom id="a22" elementType="H" x3="3.170319" y3="2.653048" z3="-0.887199"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.741977" y3="-0.305321" z3="0.975001"/> | |
| 34 | <atom id="a24" elementType="H" x3="-3.677576" y3="-1.712894" z3="1.104462"/> | |
| 35 | <atom id="a25" elementType="H" x3="-4.018744" y3="-1.005591" z3="-0.479872"/> | |
| 36 | </atomArray> | |
| 37 | <bondArray> | |
| 38 | <bond atomRefs2="a1 a2" order="1"/> | |
| 39 | <bond atomRefs2="a2 a3" order="2"/> | |
| 40 | <bond atomRefs2="a1 a4" order="2"/> | |
| 41 | <bond atomRefs2="a4 a5" order="1"/> | |
| 42 | <bond atomRefs2="a2 a6" order="1"/> | |
| 43 | <bond atomRefs2="a3 a7" order="1"/> | |
| 44 | <bond atomRefs2="a3 a8" order="1"/> | |
| 45 | <bond atomRefs2="a4 a9" order="1"/> | |
| 46 | <bond atomRefs2="a1 a10" order="1"/> | |
| 47 | <bond atomRefs2="a10 a11" order="1"/> | |
| 48 | <bond atomRefs2="a10 a12" order="1"/> | |
| 49 | <bond atomRefs2="a10 a13" order="1"/> | |
| 50 | <bond atomRefs2="a5 a14" order="1"/> | |
| 51 | <bond atomRefs2="a5 a15" order="1"/> | |
| 52 | <bond atomRefs2="a5 a16" order="1"/> | |
| 53 | <bond atomRefs2="a16 a17" order="1"/> | |
| 54 | <bond atomRefs2="a16 a18" order="1"/> | |
| 55 | <bond atomRefs2="a16 a19" order="1"/> | |
| 56 | <bond atomRefs2="a12 a20" order="1"/> | |
| 57 | <bond atomRefs2="a12 a21" order="1"/> | |
| 58 | <bond atomRefs2="a12 a22" order="1"/> | |
| 59 | <bond atomRefs2="a17 a23" order="1"/> | |
| 60 | <bond atomRefs2="a17 a24" order="1"/> | |
| 61 | <bond atomRefs2="a17 a25" order="1"/> | |
| 62 | </bondArray> | |
| 63 | <propertyList> | |
| 64 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">124.2233</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 68 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">124.1252005</scalar> | |
| 69 | </property> | |
| 70 | </propertyList> | |
| 71 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "alkenes") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-but-2-ene"> | |
| 7 | <formula concise=" C 4 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+"/> | |
| 9 | <name convention="IUPAC">(E)-But-2-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.840132" y3="-0.455531" z3="-0.343419"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.538835" y3="0.247068" z3="-0.305846"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.538777" y3="-0.246981" z3="0.306167"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.840109" y3="0.455562" z3="0.343500"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.501409" y3="-1.216914" z3="0.817807"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.822572" y3="-1.419452" z3="0.182469"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.623536" y3="0.160019" z3="0.119020"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.142653" y3="-0.649939" z3="-1.381256"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.501387" y3="1.216742" z3="-0.817938"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.822594" y3="1.419102" z3="-0.183063"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.142810" y3="0.650536" z3="1.381167"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.623417" y3="-0.160212" z3="-0.118609"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a2 a1" order="1"/> | |
| 26 | <bond atomRefs2="a1 a6" order="1"/> | |
| 27 | <bond atomRefs2="a1 a7" order="1"/> | |
| 28 | <bond atomRefs2="a1 a8" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="2"/> | |
| 30 | <bond atomRefs2="a2 a9" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a3 a5" order="1"/> | |
| 33 | <bond atomRefs2="a4 a10" order="1"/> | |
| 34 | <bond atomRefs2="a4 a11" order="1"/> | |
| 35 | <bond atomRefs2="a4 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">56.1063</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">56.0626003</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-105</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">1</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-hept-2-ene"> | |
| 7 | <formula concise=" C 7 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+"/> | |
| 9 | <name convention="IUPAC">(E)-Hept-2-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.700018" y3="0.223820" z3="1.076176"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.233657" y3="0.282954" z3="1.263508"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.374111" y3="-0.385733" z3="0.493304"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.098533" y3="-0.340583" z3="0.698370"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.826799" y3="-0.077456" z3="-0.611606"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.334028" y3="-0.061637" z3="-0.412583"/> | |
| 17 | <atom id="a7" elementType="C" x3="-3.061046" y3="0.191414" z3="-1.713882"/> | |
| 18 | <atom id="a8" elementType="H" x3="4.106791" y3="1.228616" z3="0.899543"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.998994" y3="-0.408165" z3="0.229332"/> | |
| 20 | <atom id="a10" elementType="H" x3="4.186762" y3="-0.176021" z3="1.975995"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.879876" y3="0.915867" z3="2.087140"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.725800" y3="-1.015057" z3="-0.334416"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.377459" y3="0.427359" z3="1.448283"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.422874" y3="-1.310489" z3="1.128044"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.553123" y3="-0.847636" z3="-1.360635"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.491821" y3="0.887073" z3="-1.042046"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.608012" y3="0.713198" z3="0.330928"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.666292" y3="-1.023816" z3="0.025701"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.840669" y3="-0.585066" z3="-2.458538"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.776862" y3="1.155784" z3="-2.155726"/> | |
| 31 | <atom id="a21" elementType="H" x3="-4.148490" y3="0.205574" z3="-1.566893"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="2"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a6 a7" order="1"/> | |
| 40 | <bond atomRefs2="a1 a8" order="1"/> | |
| 41 | <bond atomRefs2="a1 a9" order="1"/> | |
| 42 | <bond atomRefs2="a1 a10" order="1"/> | |
| 43 | <bond atomRefs2="a2 a11" order="1"/> | |
| 44 | <bond atomRefs2="a3 a12" order="1"/> | |
| 45 | <bond atomRefs2="a4 a13" order="1"/> | |
| 46 | <bond atomRefs2="a4 a14" order="1"/> | |
| 47 | <bond atomRefs2="a5 a15" order="1"/> | |
| 48 | <bond atomRefs2="a5 a16" order="1"/> | |
| 49 | <bond atomRefs2="a6 a17" order="1"/> | |
| 50 | <bond atomRefs2="a6 a18" order="1"/> | |
| 51 | <bond atomRefs2="a7 a19" order="1"/> | |
| 52 | <bond atomRefs2="a7 a20" order="1"/> | |
| 53 | <bond atomRefs2="a7 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">98.1861</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">98.1095504</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">98</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-hept-3-ene"> | |
| 7 | <formula concise=" C 7 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+"/> | |
| 9 | <name convention="IUPAC">(E)-Hept-3-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.255047" y3="-0.047347" z3="1.714897"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.566403" y3="0.231047" z3="0.395972"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.091646" y3="0.330161" z3="0.567233"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.226884" y3="-0.344794" z3="-0.190894"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.247238" y3="-0.247336" z3="-0.016647"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.943144" y3="-0.001009" z3="-1.347750"/> | |
| 17 | <atom id="a7" elementType="H" x3="3.036539" y3="0.729558" z3="2.459562"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.935826" y3="-1.006776" z3="2.141955"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.832803" y3="-0.550839" z3="-0.343225"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.932459" y3="1.185665" z3="-0.032924"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.745848" y3="1.002100" z3="1.363376"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.573315" y3="-1.017563" z3="-0.986111"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.516479" y3="0.551223" z3="0.704177"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.611290" y3="-1.192954" z3="0.434537"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.678919" y3="-0.802054" z3="-2.066558"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.567340" y3="0.938304" z3="-1.798683"/> | |
| 27 | <atom id="a17" elementType="H" x3="4.344834" y3="-0.088319" z3="1.592443"/> | |
| 28 | <atom id="a18" elementType="C" x3="-3.444221" y3="0.068721" z3="-1.180607"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.849169" y3="-0.863516" z3="-0.764674"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.944258" y3="0.243629" z3="-2.141694"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.739546" y3="0.882099" z3="-0.504384"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="2"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a1 a7" order="1"/> | |
| 40 | <bond atomRefs2="a1 a8" order="1"/> | |
| 41 | <bond atomRefs2="a2 a9" order="1"/> | |
| 42 | <bond atomRefs2="a2 a10" order="1"/> | |
| 43 | <bond atomRefs2="a3 a11" order="1"/> | |
| 44 | <bond atomRefs2="a4 a12" order="1"/> | |
| 45 | <bond atomRefs2="a5 a13" order="1"/> | |
| 46 | <bond atomRefs2="a5 a14" order="1"/> | |
| 47 | <bond atomRefs2="a6 a15" order="1"/> | |
| 48 | <bond atomRefs2="a6 a16" order="1"/> | |
| 49 | <bond atomRefs2="a1 a17" order="1"/> | |
| 50 | <bond atomRefs2="a6 a18" order="1"/> | |
| 51 | <bond atomRefs2="a18 a19" order="1"/> | |
| 52 | <bond atomRefs2="a18 a20" order="1"/> | |
| 53 | <bond atomRefs2="a18 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">98.1861</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">98.1095504</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-137</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:bp" title="Boiling point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">95</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-hex-2-ene"> | |
| 7 | <formula concise=" C 6 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+"/> | |
| 9 | <name convention="IUPAC">(E)-Hex-2-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.146480" y3="0.213671" z3="0.722296"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.680309" y3="0.289182" z3="0.905185"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.815860" y3="-0.375715" z3="0.137334"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.656879" y3="-0.312155" z3="0.336171"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.372193" y3="0.021593" z3="-0.965306"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.872238" y3="0.050925" z3="-0.777978"/> | |
| 17 | <atom id="a7" elementType="H" x3="3.441899" y3="-0.442992" z3="-0.106847"/> | |
| 18 | <atom id="a8" elementType="H" x3="3.560948" y3="1.210409" z3="0.519575"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.330972" y3="0.932082" z3="1.722981"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.162819" y3="-1.014495" z3="-0.685100"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.927646" y3="0.427681" z3="1.116644"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.003078" y3="-1.293112" z3="0.721020"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.102110" y3="-0.717443" z3="-1.745653"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.017940" y3="0.999182" z3="-1.347017"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.256561" y3="-0.918725" z3="-0.434328"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.386211" y3="0.293457" z3="-1.716739"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.173423" y3="0.801957" z3="-0.035482"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.628992" y3="-0.165502" z3="1.633243"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="2"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a6" order="1"/> | |
| 36 | <bond atomRefs2="a1 a7" order="1"/> | |
| 37 | <bond atomRefs2="a1 a8" order="1"/> | |
| 38 | <bond atomRefs2="a2 a9" order="1"/> | |
| 39 | <bond atomRefs2="a3 a10" order="1"/> | |
| 40 | <bond atomRefs2="a4 a11" order="1"/> | |
| 41 | <bond atomRefs2="a4 a12" order="1"/> | |
| 42 | <bond atomRefs2="a5 a13" order="1"/> | |
| 43 | <bond atomRefs2="a5 a14" order="1"/> | |
| 44 | <bond atomRefs2="a6 a15" order="1"/> | |
| 45 | <bond atomRefs2="a6 a16" order="1"/> | |
| 46 | <bond atomRefs2="a6 a17" order="1"/> | |
| 47 | <bond atomRefs2="a1 a18" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">84.1595</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">84.0939004</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:mp" title="Melting point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-98</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:bp" title="Boiling point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">68</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-hex-3-ene"> | |
| 7 | <formula concise=" C 6 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5+"/> | |
| 9 | <name convention="IUPAC">(E)-Hex-3-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.621498" y3="-0.031644" z3="1.496348"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.901896" y3="0.255504" z3="0.196012"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.427939" y3="0.308675" z3="0.392791"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.431860" y3="-0.338474" z3="-0.394590"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.906079" y3="-0.283345" z3="-0.200539"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.616453" y3="0.066518" z3="-1.490569"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.397522" y3="0.724506" z3="2.260584"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.334406" y3="-1.007212" z3="1.909437"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.177429" y3="-0.501876" z3="-0.565092"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.233095" y3="1.229613" z3="-0.217340"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.078089" y3="0.923120" z3="1.232452"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.082163" y3="-0.952643" z3="-1.234424"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.179796" y3="0.441871" z3="0.591865"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.246518" y3="-1.272026" z3="0.167806"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.392687" y3="-0.655946" z3="-2.286639"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.320680" y3="1.057643" z3="-1.857966"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.709539" y3="-0.042327" z3="1.353418"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.705175" y3="0.078043" z3="-1.353555"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="2"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a6" order="1"/> | |
| 36 | <bond atomRefs2="a1 a7" order="1"/> | |
| 37 | <bond atomRefs2="a1 a8" order="1"/> | |
| 38 | <bond atomRefs2="a2 a9" order="1"/> | |
| 39 | <bond atomRefs2="a2 a10" order="1"/> | |
| 40 | <bond atomRefs2="a3 a11" order="1"/> | |
| 41 | <bond atomRefs2="a4 a12" order="1"/> | |
| 42 | <bond atomRefs2="a5 a13" order="1"/> | |
| 43 | <bond atomRefs2="a5 a14" order="1"/> | |
| 44 | <bond atomRefs2="a6 a15" order="1"/> | |
| 45 | <bond atomRefs2="a6 a16" order="1"/> | |
| 46 | <bond atomRefs2="a1 a17" order="1"/> | |
| 47 | <bond atomRefs2="a6 a18" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">84.1595</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">84.0939004</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">67</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-oct-2-ene"> | |
| 7 | <formula concise=" C 8 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+"/> | |
| 9 | <name convention="IUPAC">(E)-Oct-2-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="4.334925" y3="0.194689" z3="1.259100"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.868656" y3="0.254346" z3="1.446943"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.008377" y3="-0.409669" z3="0.673473"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.535845" y3="-0.364123" z3="0.878965"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.193165" y3="-0.102707" z3="-0.431107"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.699676" y3="-0.087621" z3="-0.229039"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.432333" y3="0.163355" z3="-1.537298"/> | |
| 18 | <atom id="a8" elementType="C" x3="-3.931036" y3="0.181280" z3="-1.338063"/> | |
| 19 | <atom id="a9" elementType="H" x3="4.742821" y3="1.200089" z3="1.088490"/> | |
| 20 | <atom id="a10" elementType="H" x3="4.633112" y3="-0.432486" z3="0.408397"/> | |
| 21 | <atom id="a11" elementType="H" x3="4.821361" y3="-0.211176" z3="2.156404"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.515616" y3="0.883517" z3="2.273755"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.359484" y3="-1.035455" z3="-0.157119"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.257193" y3="0.404772" z3="1.627983"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.211590" y3="-1.333488" z3="1.309985"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.080951" y3="-0.873926" z3="-1.179049"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.141834" y3="0.861429" z3="-0.862563"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.975192" y3="0.689148" z3="0.512571"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.032766" y3="-1.049108" z3="0.211275"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.158479" y3="-0.614562" z3="-2.277587"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.097476" y3="1.123320" z3="-1.978421"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.237336" y3="0.969521" z3="-0.637412"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.297542" y3="-0.772362" z3="-0.935299"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.456766" y3="0.361217" z3="-2.284384"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="2"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a6 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="1"/> | |
| 44 | <bond atomRefs2="a1 a9" order="1"/> | |
| 45 | <bond atomRefs2="a1 a10" order="1"/> | |
| 46 | <bond atomRefs2="a1 a11" order="1"/> | |
| 47 | <bond atomRefs2="a2 a12" order="1"/> | |
| 48 | <bond atomRefs2="a3 a13" order="1"/> | |
| 49 | <bond atomRefs2="a4 a14" order="1"/> | |
| 50 | <bond atomRefs2="a4 a15" order="1"/> | |
| 51 | <bond atomRefs2="a5 a16" order="1"/> | |
| 52 | <bond atomRefs2="a5 a17" order="1"/> | |
| 53 | <bond atomRefs2="a6 a18" order="1"/> | |
| 54 | <bond atomRefs2="a6 a19" order="1"/> | |
| 55 | <bond atomRefs2="a7 a20" order="1"/> | |
| 56 | <bond atomRefs2="a7 a21" order="1"/> | |
| 57 | <bond atomRefs2="a8 a22" order="1"/> | |
| 58 | <bond atomRefs2="a8 a23" order="1"/> | |
| 59 | <bond atomRefs2="a8 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.2126</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.1252005</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:bp" title="Boiling point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">123</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-oct-3-ene"> | |
| 7 | <formula concise=" C 8 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+"/> | |
| 9 | <name convention="IUPAC">(E)-Oct-3-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="4.119180" y3="0.044284" z3="1.358298"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.693002" y3="-0.289323" z3="1.740594"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.810242" y3="-0.333389" z3="0.543590"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.659125" y3="0.335521" z3="0.466538"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.218834" y3="0.295030" z3="-0.733685"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.672539" y3="0.069540" z3="-0.344405"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.576464" y3="0.060923" z3="-1.566869"/> | |
| 18 | <atom id="a8" elementType="C" x3="-4.023867" y3="-0.149053" z3="-1.183557"/> | |
| 19 | <atom id="a9" elementType="H" x3="4.529350" y3="-0.682922" z3="0.645022"/> | |
| 20 | <atom id="a10" elementType="H" x3="4.775228" y3="0.048162" z3="2.238054"/> | |
| 21 | <atom id="a11" elementType="H" x3="4.190241" y3="1.034728" z3="0.890556"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.320143" y3="0.439790" z3="2.487679"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.652122" y3="-1.278034" z3="2.240588"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.161402" y3="-0.958206" z3="-0.287726"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.309427" y3="0.961488" z3="1.297771"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.109043" y3="-0.489240" z3="-1.445896"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.113502" y3="1.256211" z3="-1.277392"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.003432" y3="0.855545" z3="0.364128"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.771668" y3="-0.886916" z3="0.206232"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.252305" y3="-0.732307" z3="-2.269665"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.466662" y3="1.013040" z3="-2.123453"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.384827" y3="0.643274" z3="-0.514226"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.170607" y3="-1.105541" z3="-0.664388"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.673796" y3="-0.152606" z3="-2.067791"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="2"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a6 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="1"/> | |
| 44 | <bond atomRefs2="a1 a9" order="1"/> | |
| 45 | <bond atomRefs2="a1 a10" order="1"/> | |
| 46 | <bond atomRefs2="a1 a11" order="1"/> | |
| 47 | <bond atomRefs2="a2 a12" order="1"/> | |
| 48 | <bond atomRefs2="a2 a13" order="1"/> | |
| 49 | <bond atomRefs2="a3 a14" order="1"/> | |
| 50 | <bond atomRefs2="a4 a15" order="1"/> | |
| 51 | <bond atomRefs2="a5 a16" order="1"/> | |
| 52 | <bond atomRefs2="a5 a17" order="1"/> | |
| 53 | <bond atomRefs2="a6 a18" order="1"/> | |
| 54 | <bond atomRefs2="a6 a19" order="1"/> | |
| 55 | <bond atomRefs2="a7 a20" order="1"/> | |
| 56 | <bond atomRefs2="a7 a21" order="1"/> | |
| 57 | <bond atomRefs2="a8 a22" order="1"/> | |
| 58 | <bond atomRefs2="a8 a23" order="1"/> | |
| 59 | <bond atomRefs2="a8 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.2126</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.1252005</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:bp" title="Boiling point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">122</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-oct-4-ene"> | |
| 7 | <formula concise=" C 8 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7+"/> | |
| 9 | <name convention="IUPAC">(E)-Oct-4-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.605821" y3="-0.045225" z3="1.520091"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.900019" y3="0.260076" z3="0.206516"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.424933" y3="0.317353" z3="0.390585"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.428181" y3="-0.344451" z3="-0.391982"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.903435" y3="-0.286789" z3="-0.209571"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.602766" y3="0.071206" z3="-1.513333"/> | |
| 17 | <atom id="a7" elementType="C" x3="-4.105149" y3="0.093991" z3="-1.345084"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.330784" y3="0.711219" z3="2.281875"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.248145" y3="-1.013910" z3="1.920812"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.182305" y3="-0.491926" z3="-0.558026"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.243162" y3="1.236211" z3="-0.193093"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.067477" y3="0.947626" z3="1.215200"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.070855" y3="-0.974346" z3="-1.216931"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.184899" y3="0.437430" z3="0.581669"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.252691" y3="-1.275520" z3="0.151860"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.320989" y3="-0.651779" z3="-2.304498"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.245744" y3="1.056826" z3="-1.871051"/> | |
| 28 | <atom id="a18" elementType="H" x3="-4.491915" y3="-0.883133" z3="-1.026239"/> | |
| 29 | <atom id="a19" elementType="H" x3="-4.607234" y3="0.354561" z3="-2.285457"/> | |
| 30 | <atom id="a20" elementType="H" x3="-4.417640" y3="0.829305" z3="-0.591611"/> | |
| 31 | <atom id="a21" elementType="C" x3="4.107107" y3="-0.080020" z3="1.344152"/> | |
| 32 | <atom id="a22" elementType="H" x3="4.614358" y3="-0.297933" z3="2.292589"/> | |
| 33 | <atom id="a23" elementType="H" x3="4.494513" y3="0.879915" z3="0.977482"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.412871" y3="-0.850689" z3="0.624046"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="2"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a6 a7" order="1"/> | |
| 43 | <bond atomRefs2="a1 a8" order="1"/> | |
| 44 | <bond atomRefs2="a1 a9" order="1"/> | |
| 45 | <bond atomRefs2="a2 a10" order="1"/> | |
| 46 | <bond atomRefs2="a2 a11" order="1"/> | |
| 47 | <bond atomRefs2="a3 a12" order="1"/> | |
| 48 | <bond atomRefs2="a4 a13" order="1"/> | |
| 49 | <bond atomRefs2="a5 a14" order="1"/> | |
| 50 | <bond atomRefs2="a5 a15" order="1"/> | |
| 51 | <bond atomRefs2="a6 a16" order="1"/> | |
| 52 | <bond atomRefs2="a6 a17" order="1"/> | |
| 53 | <bond atomRefs2="a7 a18" order="1"/> | |
| 54 | <bond atomRefs2="a7 a19" order="1"/> | |
| 55 | <bond atomRefs2="a7 a20" order="1"/> | |
| 56 | <bond atomRefs2="a1 a21" order="1"/> | |
| 57 | <bond atomRefs2="a21 a22" order="1"/> | |
| 58 | <bond atomRefs2="a21 a23" order="1"/> | |
| 59 | <bond atomRefs2="a21 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.2126</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.1252005</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:bp" title="Boiling point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">122</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-pent-2-ene"> | |
| 7 | <formula concise=" C 5 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+"/> | |
| 9 | <name convention="IUPAC">(E)-Pent-2-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.047298" y3="0.013316" z3="1.108232"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.331008" y3="0.293718" z3="-0.195445"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.142711" y3="0.354622" z3="-0.000015"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.003988" y3="-0.323154" z3="-0.759925"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.470597" y3="-0.251829" z3="-0.578473"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.823016" y3="0.774522" z3="1.867300"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.757331" y3="-0.959124" z3="1.526697"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.604235" y3="-0.470908" z3="-0.950068"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.667349" y3="1.262915" z3="-0.615958"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.492214" y3="1.002081" z3="0.814456"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.651866" y3="-0.974873" z3="-1.569473"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.769662" y3="0.417122" z3="0.239481"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.879813" y3="-1.247168" z3="-0.358913"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.135608" y3="-0.000446" z3="0.967847"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.954996" y3="0.109207" z3="-1.495742"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="2"/> | |
| 31 | <bond atomRefs2="a4 a5" order="1"/> | |
| 32 | <bond atomRefs2="a1 a6" order="1"/> | |
| 33 | <bond atomRefs2="a1 a7" order="1"/> | |
| 34 | <bond atomRefs2="a2 a8" order="1"/> | |
| 35 | <bond atomRefs2="a2 a9" order="1"/> | |
| 36 | <bond atomRefs2="a3 a10" order="1"/> | |
| 37 | <bond atomRefs2="a4 a11" order="1"/> | |
| 38 | <bond atomRefs2="a5 a12" order="1"/> | |
| 39 | <bond atomRefs2="a5 a13" order="1"/> | |
| 40 | <bond atomRefs2="a1 a14" order="1"/> | |
| 41 | <bond atomRefs2="a5 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">70.1329</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">70.0782503</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-140</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">36</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-but-2-ene"> | |
| 7 | <formula concise=" C 4 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-"/> | |
| 9 | <name convention="IUPAC">(Z)-But-2-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-0.201488" y3="-2.132000" z3="0.093891"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.186536" y3="-1.036574" z3="0.047224"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.979863" y3="-0.389149" z3="0.000925"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.918996" y3="-0.955106" z3="0.009767"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.119540" y3="1.081947" z3="-0.063888"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.655504" y3="1.380688" z3="-0.974187"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.689502" y3="1.455802" z3="0.796670"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.141186" y3="1.591163" z3="-0.066801"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.511051" y3="-0.378177" z3="0.040392"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.427232" y3="0.720652" z3="-0.004398"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.076462" y3="-0.634587" z3="0.945743"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.101823" y3="-0.704660" z3="-0.825337"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="2"/> | |
| 27 | <bond atomRefs2="a2 a9" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a3 a5" order="1"/> | |
| 30 | <bond atomRefs2="a5 a6" order="1"/> | |
| 31 | <bond atomRefs2="a5 a7" order="1"/> | |
| 32 | <bond atomRefs2="a5 a8" order="1"/> | |
| 33 | <bond atomRefs2="a9 a10" order="1"/> | |
| 34 | <bond atomRefs2="a9 a11" order="1"/> | |
| 35 | <bond atomRefs2="a9 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">56.1063</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">56.0626003</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-139</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">4</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-cycloheptene"> | |
| 7 | <formula concise=" C 7 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2"/> | |
| 9 | <name convention="IUPAC">(Z)-Cycloheptene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.213488" y3="-1.310008" z3="0.974946"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.650902" y3="-1.373141" z3="0.021164"/> | |
| 13 | <atom id="a3" elementType="H" x3="0.866804" y3="-2.381468" z3="-0.385344"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.840907" y3="-1.263600" z3="0.292711"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.403197" y3="-1.279476" z3="-0.661723"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.168637" y3="-2.163636" z3="0.849968"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.215708" y3="-0.024155" z3="1.094299"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.209623" y3="-0.175968" z3="1.558630"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.508530" y3="0.116841" z3="1.938097"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.242152" y3="1.210187" z3="0.264318"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.203664" y3="1.733932" z3="0.210459"/> | |
| 22 | <atom id="a12" elementType="C" x3="-0.187951" y3="1.699874" z3="-0.390436"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.294346" y3="2.620749" z3="-0.975540"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.165243" y3="1.081798" z3="-0.384066"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.860983" y3="1.714845" z3="-0.968655"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.561548" y3="1.078594" z3="0.652697"/> | |
| 27 | <atom id="a17" elementType="C" x3="1.169900" y3="-0.329862" z3="-0.955283"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.579726" y3="-0.359218" z3="-1.892395"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.206125" y3="-0.596289" z3="-1.243845"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a2 a4" order="1"/> | |
| 35 | <bond atomRefs2="a2 a17" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a4 a6" order="1"/> | |
| 38 | <bond atomRefs2="a4 a7" order="1"/> | |
| 39 | <bond atomRefs2="a7 a8" order="1"/> | |
| 40 | <bond atomRefs2="a7 a9" order="1"/> | |
| 41 | <bond atomRefs2="a7 a10" order="1"/> | |
| 42 | <bond atomRefs2="a10 a11" order="1"/> | |
| 43 | <bond atomRefs2="a10 a12" order="2"/> | |
| 44 | <bond atomRefs2="a12 a13" order="1"/> | |
| 45 | <bond atomRefs2="a12 a14" order="1"/> | |
| 46 | <bond atomRefs2="a14 a15" order="1"/> | |
| 47 | <bond atomRefs2="a14 a16" order="1"/> | |
| 48 | <bond atomRefs2="a14 a17" order="1"/> | |
| 49 | <bond atomRefs2="a17 a18" order="1"/> | |
| 50 | <bond atomRefs2="a17 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">96.1702</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">96.0939004</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:bp" title="Boiling point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">113</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-cyclooctene"> | |
| 7 | <formula concise=" C 8 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1-"/> | |
| 9 | <name convention="IUPAC">(Z)-Cyclooctene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-1.669322" y3="-1.805970" z3="1.050014"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.908906" y3="-1.077612" z3="0.705187"/> | |
| 13 | <atom id="a3" elementType="H" x3="-0.095036" y3="-1.693778" z3="0.262293"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.377858" y3="-0.332631" z3="1.917562"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.223257" y3="0.182501" z3="2.420154"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.004916" y3="-1.068596" z3="2.655233"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.696223" y3="0.671080" z3="1.703272"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.822561" y3="1.345383" z3="2.562761"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.512673" y3="0.850895" z3="0.664939"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.243081" y3="1.669075" z3="0.722051"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.553322" y3="0.079287" z3="-0.606007"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.576707" y3="0.139265" z3="-1.025138"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.375005" y3="-1.002143" z3="-0.416510"/> | |
| 24 | <atom id="a14" elementType="C" x3="0.547228" y3="0.620427" z3="-1.618759"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.001763" y3="0.602880" z3="-2.629130"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.335308" y3="1.687795" z3="-1.407878"/> | |
| 27 | <atom id="a17" elementType="C" x3="-0.754726" y3="-0.164818" z3="-1.662782"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.398219" y3="0.266866" z3="-2.455613"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.555872" y3="-1.208593" z3="-1.980884"/> | |
| 30 | <atom id="a20" elementType="C" x3="-1.522424" y3="-0.160504" z3="-0.349159"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.565378" y3="-0.477526" z3="-0.546323"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.597792" y3="0.876716" z3="0.034719"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a2 a4" order="1"/> | |
| 38 | <bond atomRefs2="a2 a20" order="1"/> | |
| 39 | <bond atomRefs2="a4 a5" order="1"/> | |
| 40 | <bond atomRefs2="a4 a6" order="1"/> | |
| 41 | <bond atomRefs2="a4 a7" order="1"/> | |
| 42 | <bond atomRefs2="a7 a8" order="1"/> | |
| 43 | <bond atomRefs2="a7 a9" order="2"/> | |
| 44 | <bond atomRefs2="a9 a10" order="1"/> | |
| 45 | <bond atomRefs2="a9 a11" order="1"/> | |
| 46 | <bond atomRefs2="a11 a12" order="1"/> | |
| 47 | <bond atomRefs2="a11 a13" order="1"/> | |
| 48 | <bond atomRefs2="a11 a14" order="1"/> | |
| 49 | <bond atomRefs2="a14 a15" order="1"/> | |
| 50 | <bond atomRefs2="a14 a16" order="1"/> | |
| 51 | <bond atomRefs2="a14 a17" order="1"/> | |
| 52 | <bond atomRefs2="a17 a18" order="1"/> | |
| 53 | <bond atomRefs2="a17 a19" order="1"/> | |
| 54 | <bond atomRefs2="a17 a20" order="1"/> | |
| 55 | <bond atomRefs2="a20 a21" order="1"/> | |
| 56 | <bond atomRefs2="a20 a22" order="1"/> | |
| 57 | </bondArray> | |
| 58 | <propertyList> | |
| 59 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">110.1968</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">110.1095504</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:mp" title="Melting point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-16</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:bp" title="Boiling point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">145</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-hept-2-ene"> | |
| 7 | <formula concise=" C 7 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3-"/> | |
| 9 | <name convention="IUPAC">(Z)-Hept-2-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-0.883102" y3="0.102457" z3="2.077625"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.339063" y3="0.023298" z3="1.082498"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.397893" y3="-0.004077" z3="-0.068474"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.667998" y3="-0.041544" z3="0.978137"/> | |
| 15 | <atom id="a5" elementType="H" x3="-3.279923" y3="-0.017684" z3="1.888406"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.426072" y3="-0.155391" z3="-0.286008"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.566333" y3="-0.923515" z3="-0.666426"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.054013" y3="0.061784" z3="0.381576"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.619369" y3="0.842042" z3="-0.751904"/> | |
| 20 | <atom id="a10" elementType="H" x3="-3.874587" y3="-1.154730" z3="-0.371000"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.807133" y3="0.005534" z3="-1.179096"/> | |
| 22 | <atom id="a12" elementType="H" x3="-4.243087" y3="0.577804" z3="-0.315533"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.225586" y3="0.979823" z3="0.978777"/> | |
| 24 | <atom id="a14" elementType="C" x3="2.001525" y3="0.033023" z3="-0.807171"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.278960" y3="-0.782420" z3="1.063823"/> | |
| 26 | <atom id="a16" elementType="C" x3="3.445929" y3="0.102436" z3="-0.365661"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.773975" y3="0.874984" z3="-1.490995"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.831567" y3="-0.886408" z3="-1.402172"/> | |
| 29 | <atom id="a19" elementType="H" x3="4.126835" y3="0.082634" z3="-1.226068"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.712166" y3="-0.742646" z3="0.283139"/> | |
| 31 | <atom id="a21" elementType="H" x3="3.654004" y3="1.022596" z3="0.196526"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a4" order="2"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a4 a6" order="1"/> | |
| 39 | <bond atomRefs2="a3 a7" order="1"/> | |
| 40 | <bond atomRefs2="a3 a8" order="1"/> | |
| 41 | <bond atomRefs2="a3 a9" order="1"/> | |
| 42 | <bond atomRefs2="a6 a10" order="1"/> | |
| 43 | <bond atomRefs2="a6 a11" order="1"/> | |
| 44 | <bond atomRefs2="a6 a12" order="1"/> | |
| 45 | <bond atomRefs2="a8 a13" order="1"/> | |
| 46 | <bond atomRefs2="a8 a14" order="1"/> | |
| 47 | <bond atomRefs2="a8 a15" order="1"/> | |
| 48 | <bond atomRefs2="a14 a16" order="1"/> | |
| 49 | <bond atomRefs2="a14 a17" order="1"/> | |
| 50 | <bond atomRefs2="a14 a18" order="1"/> | |
| 51 | <bond atomRefs2="a16 a19" order="1"/> | |
| 52 | <bond atomRefs2="a16 a20" order="1"/> | |
| 53 | <bond atomRefs2="a16 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">98.1861</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">98.1095504</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">98</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-hept-3-ene"> | |
| 7 | <formula concise=" C 7 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5-"/> | |
| 9 | <name convention="IUPAC">(Z)-Hept-3-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.402460" y3="0.219303" z3="2.085115"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.031625" y3="0.148692" z3="1.080225"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.914825" y3="-0.113351" z3="-0.034658"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.348604" y3="0.298429" z3="0.916690"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.986839" y3="0.491060" z3="1.787735"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.033730" y3="0.220437" z3="-0.399806"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.595828" y3="-1.022753" z3="-0.586587"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.346775" y3="-0.275967" z3="0.452087"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.854959" y3="0.714934" z3="-0.772060"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.832569" y3="-0.769667" z3="-0.859804"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.585999" y3="0.963973" z3="-1.091910"/> | |
| 22 | <atom id="a12" elementType="C" x3="-3.524918" y3="0.447679" z3="-0.286032"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.663981" y3="0.632087" z3="1.002265"/> | |
| 24 | <atom id="a14" elementType="C" x3="3.292499" y3="-0.540711" z3="-0.697587"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.403065" y3="-1.103588" z3="1.186625"/> | |
| 26 | <atom id="a16" elementType="H" x3="-4.010757" y3="0.387938" z3="-1.268219"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.753781" y3="1.435839" z3="0.134279"/> | |
| 28 | <atom id="a18" elementType="H" x3="-4.001028" y3="-0.300073" z3="0.361765"/> | |
| 29 | <atom id="a19" elementType="H" x3="3.286737" y3="0.282048" z3="-1.424958"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.023910" y3="-1.456815" z3="-1.240420"/> | |
| 31 | <atom id="a21" elementType="H" x3="4.324812" y3="-0.659495" z3="-0.344744"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a4" order="2"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a4 a6" order="1"/> | |
| 39 | <bond atomRefs2="a3 a7" order="1"/> | |
| 40 | <bond atomRefs2="a3 a8" order="1"/> | |
| 41 | <bond atomRefs2="a3 a9" order="1"/> | |
| 42 | <bond atomRefs2="a6 a10" order="1"/> | |
| 43 | <bond atomRefs2="a6 a11" order="1"/> | |
| 44 | <bond atomRefs2="a6 a12" order="1"/> | |
| 45 | <bond atomRefs2="a8 a13" order="1"/> | |
| 46 | <bond atomRefs2="a8 a14" order="1"/> | |
| 47 | <bond atomRefs2="a8 a15" order="1"/> | |
| 48 | <bond atomRefs2="a12 a16" order="1"/> | |
| 49 | <bond atomRefs2="a12 a17" order="1"/> | |
| 50 | <bond atomRefs2="a12 a18" order="1"/> | |
| 51 | <bond atomRefs2="a14 a19" order="1"/> | |
| 52 | <bond atomRefs2="a14 a20" order="1"/> | |
| 53 | <bond atomRefs2="a14 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">98.1861</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">98.1095504</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">96</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-hex-2-ene"> | |
| 7 | <formula concise=" C 6 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3-"/> | |
| 9 | <name convention="IUPAC">(Z)-Hex-2-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-0.249763" y3="0.105648" z3="2.038290"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.694984" y3="0.038227" z3="1.037458"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.259047" y3="0.019808" z3="-0.102967"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.022910" y3="-0.021252" z3="0.918368"/> | |
| 15 | <atom id="a5" elementType="H" x3="-2.644245" y3="-0.004847" z3="1.822397"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.768403" y3="-0.118941" z3="-0.354526"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.093237" y3="-0.890807" z3="-0.714913"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.706762" y3="0.071313" z3="0.363374"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.051090" y3="0.875659" z3="-0.778347"/> | |
| 20 | <atom id="a10" elementType="H" x3="-3.231058" y3="-1.110985" z3="-0.448518"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.137424" y3="0.036218" z3="-1.240145"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.573900" y3="0.626675" z3="-0.389689"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.875219" y3="0.981969" z3="0.971810"/> | |
| 24 | <atom id="a14" elementType="C" x3="2.663625" y3="0.047791" z3="-0.807134"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.915720" y3="-0.780894" z3="1.040032"/> | |
| 26 | <atom id="a16" elementType="H" x3="3.706980" y3="0.089047" z3="-0.469410"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.502432" y3="0.900727" z3="-1.479853"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.548574" y3="-0.865356" z3="-1.406227"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a2 a4" order="2"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a4 a6" order="1"/> | |
| 36 | <bond atomRefs2="a3 a7" order="1"/> | |
| 37 | <bond atomRefs2="a3 a8" order="1"/> | |
| 38 | <bond atomRefs2="a3 a9" order="1"/> | |
| 39 | <bond atomRefs2="a6 a10" order="1"/> | |
| 40 | <bond atomRefs2="a6 a11" order="1"/> | |
| 41 | <bond atomRefs2="a6 a12" order="1"/> | |
| 42 | <bond atomRefs2="a8 a13" order="1"/> | |
| 43 | <bond atomRefs2="a8 a14" order="1"/> | |
| 44 | <bond atomRefs2="a8 a15" order="1"/> | |
| 45 | <bond atomRefs2="a14 a16" order="1"/> | |
| 46 | <bond atomRefs2="a14 a17" order="1"/> | |
| 47 | <bond atomRefs2="a14 a18" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">84.1595</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">84.0939004</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">69</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-hex-3-ene"> | |
| 7 | <formula concise=" C 6 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5-"/> | |
| 9 | <name convention="IUPAC">(Z)-Hex-3-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.053300" y3="0.150399" z3="1.874817"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.592482" y3="0.056405" z3="0.883898"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.511902" y3="-0.232267" z3="-0.247472"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.728411" y3="0.201453" z3="0.751175"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.343955" y3="0.413853" z3="1.633859"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.447733" y3="0.092340" z3="-0.544720"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.193189" y3="-1.169651" z3="-0.749438"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.953220" y3="-0.344687" z3="0.197890"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.410627" y3="0.562874" z3="-1.015509"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.259826" y3="-0.909214" z3="-0.985040"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.017552" y3="0.817578" z3="-1.266762"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.935184" y3="0.325151" z3="-0.397553"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.306186" y3="0.582553" z3="0.668215"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.615259" y3="-0.554453" z3="-0.651841"/> | |
| 25 | <atom id="a15" elementType="H" x3="3.090095" y3="-1.152919" z3="0.928289"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.446748" y3="0.243045" z3="-1.364961"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.151737" y3="1.323468" z3="0.004873"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.395115" y3="-0.405928" z3="0.280278"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a2 a4" order="2"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a4 a6" order="1"/> | |
| 36 | <bond atomRefs2="a3 a7" order="1"/> | |
| 37 | <bond atomRefs2="a3 a8" order="1"/> | |
| 38 | <bond atomRefs2="a3 a9" order="1"/> | |
| 39 | <bond atomRefs2="a6 a10" order="1"/> | |
| 40 | <bond atomRefs2="a6 a11" order="1"/> | |
| 41 | <bond atomRefs2="a6 a12" order="1"/> | |
| 42 | <bond atomRefs2="a8 a13" order="1"/> | |
| 43 | <bond atomRefs2="a8 a14" order="1"/> | |
| 44 | <bond atomRefs2="a8 a15" order="1"/> | |
| 45 | <bond atomRefs2="a12 a16" order="1"/> | |
| 46 | <bond atomRefs2="a12 a17" order="1"/> | |
| 47 | <bond atomRefs2="a12 a18" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">84.1595</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">84.0939004</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">67</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-oct-2-ene"> | |
| 7 | <formula concise=" C 8 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3-"/> | |
| 9 | <name convention="IUPAC">(Z)-Oct-2-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-1.946466" y3="0.027480" z3="1.334385"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.996673" y3="-0.066529" z3="0.195602"/> | |
| 13 | <atom id="a3" elementType="C" x3="-3.273923" y3="-0.025849" z3="1.196584"/> | |
| 14 | <atom id="a4" elementType="C" x3="-3.964232" y3="-0.181645" z3="-0.102197"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.449274" y3="0.092706" z3="0.639466"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.401244" y3="-0.008898" z3="-0.541239"/> | |
| 17 | <atom id="a7" elementType="C" x3="2.847590" y3="0.158330" z3="-0.103513"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.796693" y3="0.052427" z3="-1.275706"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.506394" y3="0.145472" z3="2.332201"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.250560" y3="0.703646" z3="-0.563184"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.134164" y3="-1.041900" z3="-0.317344"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.913828" y3="0.049688" z3="2.083090"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.627807" y3="-1.087373" z3="-0.627258"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.759664" y3="0.672584" z3="-0.763862"/> | |
| 25 | <atom id="a15" elementType="H" x3="-5.051881" y3="-0.253865" z3="0.018861"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.700893" y3="-0.677713" z3="1.395856"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.582981" y3="1.066696" z3="1.151627"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.146190" y3="0.756883" z3="-1.301381"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.271471" y3="-0.985582" z3="-1.049680"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.101000" y3="-0.605351" z3="0.658593"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.977484" y3="1.136124" z3="0.401785"/> | |
| 32 | <atom id="a22" elementType="H" x3="4.839314" y3="0.176780" z3="-0.956595"/> | |
| 33 | <atom id="a23" elementType="H" x3="3.591740" y3="0.819948" z3="-2.033900"/> | |
| 34 | <atom id="a24" elementType="H" x3="3.719715" y3="-0.924059" z3="-1.772192"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a1 a3" order="2"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a2 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a6 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="1"/> | |
| 44 | <bond atomRefs2="a1 a9" order="1"/> | |
| 45 | <bond atomRefs2="a2 a10" order="1"/> | |
| 46 | <bond atomRefs2="a2 a11" order="1"/> | |
| 47 | <bond atomRefs2="a3 a12" order="1"/> | |
| 48 | <bond atomRefs2="a4 a13" order="1"/> | |
| 49 | <bond atomRefs2="a4 a14" order="1"/> | |
| 50 | <bond atomRefs2="a4 a15" order="1"/> | |
| 51 | <bond atomRefs2="a5 a16" order="1"/> | |
| 52 | <bond atomRefs2="a5 a17" order="1"/> | |
| 53 | <bond atomRefs2="a6 a18" order="1"/> | |
| 54 | <bond atomRefs2="a6 a19" order="1"/> | |
| 55 | <bond atomRefs2="a7 a20" order="1"/> | |
| 56 | <bond atomRefs2="a7 a21" order="1"/> | |
| 57 | <bond atomRefs2="a8 a22" order="1"/> | |
| 58 | <bond atomRefs2="a8 a23" order="1"/> | |
| 59 | <bond atomRefs2="a8 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.2126</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.1252005</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:bp" title="Boiling point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">126</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-oct-3-ene"> | |
| 7 | <formula concise=" C 8 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5-"/> | |
| 9 | <name convention="IUPAC">(Z)-Oct-3-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-0.224194" y3="0.175906" z3="2.111075"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.674580" y3="0.113299" z3="1.112837"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.262578" y3="-0.041255" z3="-0.029738"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.002185" y3="0.176272" z3="0.981589"/> | |
| 15 | <atom id="a5" elementType="H" x3="-2.632161" y3="0.290000" z3="1.872282"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.710465" y3="0.101276" z3="-0.322783"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.027557" y3="-0.980207" z3="-0.574330"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.716269" y3="-0.045884" z3="0.417165"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.091652" y3="0.775504" z3="-0.762757"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.439490" y3="-0.846251" z3="-0.833667"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.342797" y3="0.910663" z3="-0.987706"/> | |
| 22 | <atom id="a12" elementType="C" x3="-4.212127" y3="0.197999" z3="-0.167696"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.948069" y3="0.889966" z3="0.964173"/> | |
| 24 | <atom id="a14" elementType="C" x3="2.657110" y3="-0.200503" z3="-0.767142"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.887420" y3="-0.864848" z3="1.144332"/> | |
| 26 | <atom id="a16" elementType="C" x3="4.104059" y3="-0.199935" z3="-0.328574"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.482416" y3="0.615407" z3="-1.496586"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.426984" y3="-1.138472" z3="-1.310738"/> | |
| 29 | <atom id="a19" elementType="H" x3="4.780184" y3="-0.309738" z3="-1.185975"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.317188" y3="-1.024085" z3="0.365207"/> | |
| 31 | <atom id="a21" elementType="H" x3="4.372140" y3="0.733983" z3="0.183268"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.715145" y3="0.143413" z3="-1.141524"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.511252" y3="1.143263" z3="0.304057"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.609234" y3="-0.615772" z3="0.453232"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a2 a4" order="2"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a4 a6" order="1"/> | |
| 42 | <bond atomRefs2="a3 a7" order="1"/> | |
| 43 | <bond atomRefs2="a3 a8" order="1"/> | |
| 44 | <bond atomRefs2="a3 a9" order="1"/> | |
| 45 | <bond atomRefs2="a6 a10" order="1"/> | |
| 46 | <bond atomRefs2="a6 a11" order="1"/> | |
| 47 | <bond atomRefs2="a6 a12" order="1"/> | |
| 48 | <bond atomRefs2="a8 a13" order="1"/> | |
| 49 | <bond atomRefs2="a8 a14" order="1"/> | |
| 50 | <bond atomRefs2="a8 a15" order="1"/> | |
| 51 | <bond atomRefs2="a14 a16" order="1"/> | |
| 52 | <bond atomRefs2="a14 a17" order="1"/> | |
| 53 | <bond atomRefs2="a14 a18" order="1"/> | |
| 54 | <bond atomRefs2="a16 a19" order="1"/> | |
| 55 | <bond atomRefs2="a16 a20" order="1"/> | |
| 56 | <bond atomRefs2="a16 a21" order="1"/> | |
| 57 | <bond atomRefs2="a12 a22" order="1"/> | |
| 58 | <bond atomRefs2="a12 a23" order="1"/> | |
| 59 | <bond atomRefs2="a12 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.2126</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.1252005</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:bp" title="Boiling point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">123</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-oct-4-ene"> | |
| 7 | <formula concise=" C 8 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7-"/> | |
| 9 | <name convention="IUPAC">(Z)-Oct-4-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.402460" y3="0.219303" z3="2.085115"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.031625" y3="0.148692" z3="1.080225"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.914825" y3="-0.113351" z3="-0.034658"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.348604" y3="0.298429" z3="0.916690"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.986839" y3="0.491060" z3="1.787735"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.033730" y3="0.220437" z3="-0.399806"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.595828" y3="-1.022753" z3="-0.586587"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.346775" y3="-0.275967" z3="0.452087"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.854959" y3="0.714934" z3="-0.772060"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.832569" y3="-0.769667" z3="-0.859804"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.585999" y3="0.963973" z3="-1.091910"/> | |
| 22 | <atom id="a12" elementType="C" x3="-3.524918" y3="0.447679" z3="-0.286032"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.663981" y3="0.632087" z3="1.002265"/> | |
| 24 | <atom id="a14" elementType="C" x3="3.292499" y3="-0.540711" z3="-0.697587"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.403065" y3="-1.103588" z3="1.186625"/> | |
| 26 | <atom id="a16" elementType="C" x3="-4.010757" y3="0.387938" z3="-1.268219"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.753781" y3="1.435839" z3="0.134279"/> | |
| 28 | <atom id="a18" elementType="H" x3="-4.001028" y3="-0.300073" z3="0.361765"/> | |
| 29 | <atom id="a19" elementType="H" x3="3.286737" y3="0.282048" z3="-1.424958"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.023910" y3="-1.456815" z3="-1.240420"/> | |
| 31 | <atom id="a21" elementType="H" x3="4.290206" y3="-0.643414" z3="-0.245888"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.379518" y3="1.383349" z3="-1.556618"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.763252" y3="-0.410324" z3="-1.349019"/> | |
| 34 | <atom id="a24" elementType="H" x3="-3.252647" y3="0.080723" z3="-2.003670"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a2 a4" order="2"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a4 a6" order="1"/> | |
| 42 | <bond atomRefs2="a3 a7" order="1"/> | |
| 43 | <bond atomRefs2="a3 a8" order="1"/> | |
| 44 | <bond atomRefs2="a3 a9" order="1"/> | |
| 45 | <bond atomRefs2="a6 a10" order="1"/> | |
| 46 | <bond atomRefs2="a6 a11" order="1"/> | |
| 47 | <bond atomRefs2="a6 a12" order="1"/> | |
| 48 | <bond atomRefs2="a8 a13" order="1"/> | |
| 49 | <bond atomRefs2="a8 a14" order="1"/> | |
| 50 | <bond atomRefs2="a8 a15" order="1"/> | |
| 51 | <bond atomRefs2="a12 a16" order="1"/> | |
| 52 | <bond atomRefs2="a12 a17" order="1"/> | |
| 53 | <bond atomRefs2="a12 a18" order="1"/> | |
| 54 | <bond atomRefs2="a14 a19" order="1"/> | |
| 55 | <bond atomRefs2="a14 a20" order="1"/> | |
| 56 | <bond atomRefs2="a14 a21" order="1"/> | |
| 57 | <bond atomRefs2="a16 a22" order="1"/> | |
| 58 | <bond atomRefs2="a16 a23" order="1"/> | |
| 59 | <bond atomRefs2="a16 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.2126</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.1252005</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:bp" title="Boiling point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">122</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-pent-2-ene"> | |
| 7 | <formula concise=" C 5 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3-"/> | |
| 9 | <name convention="IUPAC">(Z)-Pent-2-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.383064" y3="0.097942" z3="1.791824"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.082290" y3="0.042123" z3="0.799481"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.851277" y3="0.052480" z3="-0.358477"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.411574" y3="-0.027526" z3="0.705336"/> | |
| 15 | <atom id="a5" elementType="H" x3="-2.015328" y3="-0.031040" z3="1.621418"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.181755" y3="-0.110020" z3="-0.553899"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.660239" y3="-0.831804" z3="-1.000096"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.300356" y3="0.067074" z3="0.077769"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.639663" y3="0.935923" z3="-0.995140"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.660874" y3="-1.094662" z3="-0.642771"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.565606" y3="0.039555" z3="-1.450804"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.976622" y3="0.647621" z3="-0.570827"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.534002" y3="0.952882" z3="0.683113"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.974318" y3="0.074557" z3="-0.788334"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.551130" y3="-0.815104" z3="0.681408"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a4" order="2"/> | |
| 31 | <bond atomRefs2="a4 a5" order="1"/> | |
| 32 | <bond atomRefs2="a4 a6" order="1"/> | |
| 33 | <bond atomRefs2="a3 a7" order="1"/> | |
| 34 | <bond atomRefs2="a3 a8" order="1"/> | |
| 35 | <bond atomRefs2="a3 a9" order="1"/> | |
| 36 | <bond atomRefs2="a6 a10" order="1"/> | |
| 37 | <bond atomRefs2="a6 a11" order="1"/> | |
| 38 | <bond atomRefs2="a6 a12" order="1"/> | |
| 39 | <bond atomRefs2="a8 a13" order="1"/> | |
| 40 | <bond atomRefs2="a8 a14" order="1"/> | |
| 41 | <bond atomRefs2="a8 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">70.1329</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">70.0782503</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-180</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">37</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_but-1-ene"> | |
| 7 | <formula concise=" C 4 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8/c1-3-4-2/h3H,1,4H2,2H3"/> | |
| 9 | <name convention="IUPAC">But-1-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.519039" y3="-0.394956" z3="-0.436214"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.454116" y3="0.534424" z3="0.105009"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.766112" y3="-0.216635" z3="0.508324"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.991417" y3="0.130401" z3="0.133270"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.597296" y3="-1.089864" z3="1.150396"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.803789" y3="-1.159308" z3="0.299025"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.428275" y3="0.157654" z3="-0.705019"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.175829" y3="-0.920921" z3="-1.336381"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.836631" y3="1.080035" z3="0.991091"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.199948" y3="0.983594" z3="-0.506648"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.875758" y3="-0.417909" z3="0.442750"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.212851" y3="1.313485" z3="-0.645601"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a2 a1" order="1"/> | |
| 26 | <bond atomRefs2="a1 a6" order="1"/> | |
| 27 | <bond atomRefs2="a1 a7" order="1"/> | |
| 28 | <bond atomRefs2="a1 a8" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a9" order="1"/> | |
| 31 | <bond atomRefs2="a2 a12" order="1"/> | |
| 32 | <bond atomRefs2="a3 a5" order="1"/> | |
| 33 | <bond atomRefs2="a4 a3" order="2"/> | |
| 34 | <bond atomRefs2="a4 a10" order="1"/> | |
| 35 | <bond atomRefs2="a4 a11" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">56.1063</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">56.0626003</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-185</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-6</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohepta-1_3-diene"> | |
| 7 | <formula concise=" C 7 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2"/> | |
| 9 | <name convention="IUPAC">Cyclohepta-1,3-diene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.060444" y3="1.768446" z3="-0.144324"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.279572" y3="1.222343" z3="-0.142948"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.685316" y3="-0.038961" z3="0.034208"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.856283" y3="-1.244521" z3="0.269990"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.086957" y3="2.855577" z3="-0.304647"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.058827" y3="1.980913" z3="-0.302898"/> | |
| 17 | <atom id="a7" elementType="H" x3="-2.766363" y3="-0.233640" z3="0.021128"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.419878" y3="-2.133466" z3="-0.079400"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.739460" y3="-1.378642" z3="1.365308"/> | |
| 20 | <atom id="a10" elementType="C" x3="1.232574" y3="1.150069" z3="0.030710"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.141695" y3="1.766585" z3="0.015783"/> | |
| 22 | <atom id="a12" elementType="C" x3="1.483024" y3="-0.291480" z3="0.266198"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.498194" y3="-1.224297" z3="-0.413251"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.496956" y3="-0.468482" z3="1.361566"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.506277" y3="-0.533317" z3="-0.086581"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.916290" y3="-2.250667" z3="-0.411825"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.383290" y3="-0.946460" z3="-1.479016"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="2"/> | |
| 32 | <bond atomRefs2="a3 a4" order="1"/> | |
| 33 | <bond atomRefs2="a1 a5" order="1"/> | |
| 34 | <bond atomRefs2="a2 a6" order="1"/> | |
| 35 | <bond atomRefs2="a3 a7" order="1"/> | |
| 36 | <bond atomRefs2="a4 a8" order="1"/> | |
| 37 | <bond atomRefs2="a4 a9" order="1"/> | |
| 38 | <bond atomRefs2="a1 a10" order="2"/> | |
| 39 | <bond atomRefs2="a10 a11" order="1"/> | |
| 40 | <bond atomRefs2="a10 a12" order="1"/> | |
| 41 | <bond atomRefs2="a12 a13" order="1"/> | |
| 42 | <bond atomRefs2="a13 a4" order="1"/> | |
| 43 | <bond atomRefs2="a12 a14" order="1"/> | |
| 44 | <bond atomRefs2="a12 a15" order="1"/> | |
| 45 | <bond atomRefs2="a13 a16" order="1"/> | |
| 46 | <bond atomRefs2="a13 a17" order="1"/> | |
| 47 | </bondArray> | |
| 48 | <propertyList> | |
| 49 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">94.1543</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">94.0782503</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:bp" title="Boiling point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">120</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohepta-1_3_5-triene"> | |
| 7 | <formula concise=" C 7 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2"/> | |
| 9 | <name convention="IUPAC">Cyclohepta-1,3,5-triene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.149578" y3="1.641140" z3="0.040445"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.065796" y3="1.078616" z3="-0.511229"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.475589" y3="-0.184270" z3="-0.339553"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.747024" y3="-1.180238" z3="0.492225"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.098946" y3="2.709591" z3="0.286041"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.672985" y3="1.771223" z3="-1.107508"/> | |
| 17 | <atom id="a7" elementType="H" x3="-2.400372" y3="-0.527863" z3="-0.816595"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.297058" y3="-2.140339" z3="0.511842"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.708413" y3="-0.832346" z3="1.545713"/> | |
| 20 | <atom id="a10" elementType="C" x3="1.306086" y3="0.981970" z3="0.215815"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.178852" y3="1.524232" z3="0.601519"/> | |
| 22 | <atom id="a12" elementType="C" x3="1.542907" y3="-0.407944" z3="-0.115896"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.634877" y3="-1.386950" z3="-0.019765"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.556697" y3="-0.638637" z3="-0.466526"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.899296" y3="-2.408186" z3="-0.316525"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="2"/> | |
| 30 | <bond atomRefs2="a3 a4" order="1"/> | |
| 31 | <bond atomRefs2="a1 a5" order="1"/> | |
| 32 | <bond atomRefs2="a2 a6" order="1"/> | |
| 33 | <bond atomRefs2="a3 a7" order="1"/> | |
| 34 | <bond atomRefs2="a4 a8" order="1"/> | |
| 35 | <bond atomRefs2="a4 a9" order="1"/> | |
| 36 | <bond atomRefs2="a1 a10" order="2"/> | |
| 37 | <bond atomRefs2="a10 a11" order="1"/> | |
| 38 | <bond atomRefs2="a10 a12" order="1"/> | |
| 39 | <bond atomRefs2="a12 a13" order="2"/> | |
| 40 | <bond atomRefs2="a13 a4" order="1"/> | |
| 41 | <bond atomRefs2="a12 a14" order="1"/> | |
| 42 | <bond atomRefs2="a13 a15" order="1"/> | |
| 43 | </bondArray> | |
| 44 | <propertyList> | |
| 45 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">92.1384</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">92.0626003</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:mp" title="Melting point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-80</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:bp" title="Boiling point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">116</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohepta-1_4-diene"> | |
| 7 | <formula concise=" C 7 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H10/c1-2-4-6-7-5-3-1/h1-2,5,7H,3-4,6H2"/> | |
| 9 | <name convention="IUPAC">Cyclohepta-1,4-diene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.819393" y3="1.342855" z3="0.212611"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.603381" y3="0.276953" z3="0.049144"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.204686" y3="-1.118209" z3="-0.278214"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.026460" y3="-1.598367" z3="0.405398"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.205662" y3="-0.984254" z3="0.299958"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.382856" y3="0.261661" z3="-0.492328"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.661405" y3="1.435439" z3="0.150429"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.304150" y3="2.301624" z3="0.444680"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.688278" y3="0.420241" z3="0.141147"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.045822" y3="-1.797475" z3="-0.036189"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.065094" y3="-1.195952" z3="-1.378108"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.070995" y3="-2.511452" z3="1.002962"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.090246" y3="-1.381394" z3="0.809104"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.459657" y3="0.500987" z3="-0.589013"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.015779" y3="0.103823" z3="-1.527296"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.033890" y3="1.581832" z3="1.185288"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.925843" y3="2.361689" z3="-0.399573"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="2"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a3 a4" order="1"/> | |
| 33 | <bond atomRefs2="a4 a5" order="2"/> | |
| 34 | <bond atomRefs2="a5 a6" order="1"/> | |
| 35 | <bond atomRefs2="a6 a7" order="1"/> | |
| 36 | <bond atomRefs2="a7 a1" order="1"/> | |
| 37 | <bond atomRefs2="a1 a8" order="1"/> | |
| 38 | <bond atomRefs2="a2 a9" order="1"/> | |
| 39 | <bond atomRefs2="a3 a10" order="1"/> | |
| 40 | <bond atomRefs2="a3 a11" order="1"/> | |
| 41 | <bond atomRefs2="a4 a12" order="1"/> | |
| 42 | <bond atomRefs2="a5 a13" order="1"/> | |
| 43 | <bond atomRefs2="a6 a14" order="1"/> | |
| 44 | <bond atomRefs2="a6 a15" order="1"/> | |
| 45 | <bond atomRefs2="a7 a16" order="1"/> | |
| 46 | <bond atomRefs2="a7 a17" order="1"/> | |
| 47 | </bondArray> | |
| 48 | <propertyList> | |
| 49 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">94.1543</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">94.0782503</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohexa-1_3-diene"> | |
| 7 | <formula concise=" C 6 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2"/> | |
| 9 | <name convention="IUPAC">Cyclohexa-1,3-diene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.332438" y3="1.537997" z3="0.087630"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.055144" y3="1.164580" z3="-0.117325"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.422847" y3="-0.122875" z3="-0.100783"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.449686" y3="-1.218433" z3="0.150603"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.558772" y3="2.599263" z3="0.230078"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.780360" y3="1.967853" z3="-0.280336"/> | |
| 17 | <atom id="a7" elementType="H" x3="-2.468236" y3="-0.417001" z3="-0.241297"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.721011" y3="-2.105264" z3="-0.454874"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.569617" y3="-1.531927" z3="1.208151"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.998606" y3="-0.834047" z3="-0.128137"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.293731" y3="0.605844" z3="0.095695"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.264582" y3="-1.066964" z3="-1.179836"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.673172" y3="-1.454733" z3="0.493556"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.345601" y3="0.875707" z3="0.236875"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="2"/> | |
| 29 | <bond atomRefs2="a3 a4" order="1"/> | |
| 30 | <bond atomRefs2="a1 a5" order="1"/> | |
| 31 | <bond atomRefs2="a2 a6" order="1"/> | |
| 32 | <bond atomRefs2="a3 a7" order="1"/> | |
| 33 | <bond atomRefs2="a4 a8" order="1"/> | |
| 34 | <bond atomRefs2="a4 a9" order="1"/> | |
| 35 | <bond atomRefs2="a10 a4" order="1"/> | |
| 36 | <bond atomRefs2="a11 a10" order="1"/> | |
| 37 | <bond atomRefs2="a1 a11" order="2"/> | |
| 38 | <bond atomRefs2="a10 a12" order="1"/> | |
| 39 | <bond atomRefs2="a10 a13" order="1"/> | |
| 40 | <bond atomRefs2="a11 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">80.1277</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">80.0626003</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:bp" title="Boiling point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">80</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohexa-1_4-diene"> | |
| 7 | <formula concise=" C 6 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2"/> | |
| 9 | <name convention="IUPAC">Cyclohexa-1,4-diene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.188378" y3="1.399615" z3="0.010709"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.383849" y3="0.517281" z3="0.029398"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.060205" y3="-0.932887" z3="0.016067"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.188334" y3="-1.399530" z3="-0.010473"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.383838" y3="-0.517279" z3="-0.029443"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.060150" y3="0.932932" z3="-0.015825"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.386464" y3="2.477217" z3="0.019906"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.992079" y3="0.746716" z3="0.928391"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.025905" y3="0.755295" z3="-0.843439"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.916342" y3="-1.616532" z3="0.029309"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.386325" y3="-2.477136" z3="-0.019644"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.026501" y3="-0.755482" z3="0.842866"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.991535" y3="-0.746485" z3="-0.928781"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.916540" y3="1.616275" z3="-0.029041"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="2"/> | |
| 30 | <bond atomRefs2="a4 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="1"/> | |
| 32 | <bond atomRefs2="a6 a1" order="2"/> | |
| 33 | <bond atomRefs2="a1 a7" order="1"/> | |
| 34 | <bond atomRefs2="a2 a8" order="1"/> | |
| 35 | <bond atomRefs2="a2 a9" order="1"/> | |
| 36 | <bond atomRefs2="a3 a10" order="1"/> | |
| 37 | <bond atomRefs2="a4 a11" order="1"/> | |
| 38 | <bond atomRefs2="a5 a12" order="1"/> | |
| 39 | <bond atomRefs2="a5 a13" order="1"/> | |
| 40 | <bond atomRefs2="a6 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">80.1277</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">80.0626003</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-49</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">87</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohexene"> | |
| 7 | <formula concise=" C 6 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2"/> | |
| 9 | <name convention="IUPAC">Cyclohexene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.791378" y3="-0.879804" z3="2.032489"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.263665" y3="-0.724442" z3="1.072159"/> | |
| 13 | <atom id="a3" elementType="H" x3="-0.474917" y3="-1.546801" z3="0.997526"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.250523" y3="-0.803569" z3="-0.082996"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.161500" y3="-0.213722" z3="0.145580"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.592189" y3="-1.848490" z3="-0.217619"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.679834" y3="-0.297019" z3="-1.359104"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.232797" y3="-0.552911" z3="-2.269760"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.429071" y3="0.441884" z3="-1.420566"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.813196" y3="0.795299" z3="-2.383931"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.223086" y3="0.819402" z3="-0.221474"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.545334" y3="1.875638" z3="-0.306499"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.154524" y3="0.217427" z3="-0.221125"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.457339" y3="0.612596" z3="1.076780"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.275061" y3="1.431419" z3="1.220259"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.149480" y3="0.673093" z3="1.938275"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a2 a4" order="1"/> | |
| 32 | <bond atomRefs2="a2 a14" order="1"/> | |
| 33 | <bond atomRefs2="a4 a5" order="1"/> | |
| 34 | <bond atomRefs2="a4 a6" order="1"/> | |
| 35 | <bond atomRefs2="a4 a7" order="1"/> | |
| 36 | <bond atomRefs2="a7 a8" order="1"/> | |
| 37 | <bond atomRefs2="a7 a9" order="2"/> | |
| 38 | <bond atomRefs2="a9 a10" order="1"/> | |
| 39 | <bond atomRefs2="a9 a11" order="1"/> | |
| 40 | <bond atomRefs2="a11 a12" order="1"/> | |
| 41 | <bond atomRefs2="a11 a13" order="1"/> | |
| 42 | <bond atomRefs2="a11 a14" order="1"/> | |
| 43 | <bond atomRefs2="a14 a15" order="1"/> | |
| 44 | <bond atomRefs2="a14 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">82.1436</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">82.0782503</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-104</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">82</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cycloocta-1_3-diene"> | |
| 7 | <formula concise=" C 8 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2-"/> | |
| 9 | <name convention="IUPAC">Cycloocta-1,3-diene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.698086" y3="-0.591465" z3="-0.367278"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.911127" y3="-1.596635" z3="0.019151"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.524294" y3="-0.824463" z3="-1.052426"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.107485" y3="-2.606843" z3="-0.366453"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.194406" y3="-1.553792" z3="0.963115"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.356402" y3="-0.911520" z3="0.835319"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.020857" y3="-2.170650" z3="1.855942"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.101166" y3="-1.039618" z3="1.632329"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.623370" y3="0.839483" z3="0.029693"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.805387" y3="-0.038074" z3="-0.281035"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.169169" y3="0.963467" z3="0.987073"/> | |
| 22 | <atom id="a12" elementType="C" x3="0.225478" y3="1.432826" z3="0.155983"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.195636" y3="1.429144" z3="-0.715341"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.228557" y3="-0.682779" z3="-1.077912"/> | |
| 25 | <atom id="a15" elementType="C" x3="-0.753811" y3="0.889871" z3="-0.877263"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.654692" y3="0.573558" z3="0.086168"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.165884" y3="1.259919" z3="1.179027"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.302248" y3="2.533803" z3="0.060220"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.272453" y3="1.728573" z3="-1.382005"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.203279" y3="0.365197" z3="-1.684307"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="2"/> | |
| 34 | <bond atomRefs2="a1 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a4" order="1"/> | |
| 36 | <bond atomRefs2="a2 a5" order="1"/> | |
| 37 | <bond atomRefs2="a6 a5" order="2"/> | |
| 38 | <bond atomRefs2="a5 a7" order="1"/> | |
| 39 | <bond atomRefs2="a6 a8" order="1"/> | |
| 40 | <bond atomRefs2="a1 a9" order="1"/> | |
| 41 | <bond atomRefs2="a6 a10" order="1"/> | |
| 42 | <bond atomRefs2="a9 a11" order="1"/> | |
| 43 | <bond atomRefs2="a9 a12" order="1"/> | |
| 44 | <bond atomRefs2="a9 a13" order="1"/> | |
| 45 | <bond atomRefs2="a10 a14" order="1"/> | |
| 46 | <bond atomRefs2="a10 a15" order="1"/> | |
| 47 | <bond atomRefs2="a10 a16" order="1"/> | |
| 48 | <bond atomRefs2="a12 a17" order="1"/> | |
| 49 | <bond atomRefs2="a12 a18" order="1"/> | |
| 50 | <bond atomRefs2="a15 a19" order="1"/> | |
| 51 | <bond atomRefs2="a15 a20" order="1"/> | |
| 52 | <bond atomRefs2="a15 a12" order="1"/> | |
| 53 | </bondArray> | |
| 54 | <propertyList> | |
| 55 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">108.1809</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">108.0939004</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:mp" title="Melting point"> | |
| 62 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">-55</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:bp" title="Boiling point"> | |
| 65 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">143</scalar> | |
| 66 | </property> | |
| 67 | </propertyList> | |
| 68 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cycloocta-1_3_5-triene"> | |
| 7 | <formula concise=" C 8 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-"/> | |
| 9 | <name convention="IUPAC">Cycloocta-1,3,5-triene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.036370" y3="1.310593" z3="0.689240"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.947439" y3="1.255538" z3="-0.486674"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.644702" y3="0.161347" z3="-0.803211"/> | |
| 14 | <atom id="a4" elementType="H" x3="-0.052253" y3="2.330628" z3="1.121297"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.020803" y3="2.162193" z3="-1.097091"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.319913" y3="0.142696" z3="-1.666308"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.387069" y3="0.947744" z3="0.304340"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.750168" y3="1.674244" z3="-0.452220"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.627237" y3="-0.415733" z3="-0.230559"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.861738" y3="-1.508108" z3="-0.242005"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.630892" y3="-0.517901" z3="-0.670030"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.286095" y3="-2.417471" z3="-0.693540"/> | |
| 23 | <atom id="a13" elementType="C" x3="-0.476654" y3="-1.742279" z3="0.275119"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.588686" y3="-1.058064" z3="-0.010175"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.549847" y3="-2.636148" z3="0.909896"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.558338" y3="-1.403213" z3="0.370826"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.395721" y3="0.636826" z3="1.494073"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.047526" y3="1.077106" z3="1.187024"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="2"/> | |
| 33 | <bond atomRefs2="a1 a4" order="1"/> | |
| 34 | <bond atomRefs2="a2 a5" order="1"/> | |
| 35 | <bond atomRefs2="a3 a6" order="1"/> | |
| 36 | <bond atomRefs2="a1 a7" order="1"/> | |
| 37 | <bond atomRefs2="a7 a8" order="1"/> | |
| 38 | <bond atomRefs2="a7 a9" order="1"/> | |
| 39 | <bond atomRefs2="a9 a10" order="2"/> | |
| 40 | <bond atomRefs2="a9 a11" order="1"/> | |
| 41 | <bond atomRefs2="a10 a12" order="1"/> | |
| 42 | <bond atomRefs2="a10 a13" order="1"/> | |
| 43 | <bond atomRefs2="a3 a14" order="1"/> | |
| 44 | <bond atomRefs2="a14 a13" order="2"/> | |
| 45 | <bond atomRefs2="a13 a15" order="1"/> | |
| 46 | <bond atomRefs2="a14 a16" order="1"/> | |
| 47 | <bond atomRefs2="a1 a17" order="1"/> | |
| 48 | <bond atomRefs2="a7 a18" order="1"/> | |
| 49 | </bondArray> | |
| 50 | <propertyList> | |
| 51 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">106.1650</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">106.0782503</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cycloocta-1_3_5_7-tetraene"> | |
| 7 | <formula concise=" C 8 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-"/> | |
| 9 | <name convention="IUPAC">Cycloocta-1,3,5,7-tetraene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.191471" y3="1.654256" z3="0.351935"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.865236" y3="1.336479" z3="-0.601361"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.573377" y3="0.204880" z3="-0.615145"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.018105" y3="2.565165" z3="0.938942"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.075775" y3="2.128928" z3="-1.330782"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.370154" y3="0.060652" z3="-1.355847"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.313203" y3="0.949959" z3="0.519020"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.068670" y3="1.277750" z3="1.244449"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.667807" y3="-0.253499" z3="-0.224171"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.959825" y3="-1.385173" z3="-0.237883"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.610386" y3="-0.184507" z3="-0.781944"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.316299" y3="-2.253338" z3="-0.806707"/> | |
| 23 | <atom id="a13" elementType="C" x3="-0.285787" y3="-1.605311" z3="0.487664"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.407664" y3="-0.901261" z3="0.320527"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.258502" y3="-2.441068" z3="1.198398"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.309271" y3="-1.153913" z3="0.892907"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="2"/> | |
| 31 | <bond atomRefs2="a1 a4" order="1"/> | |
| 32 | <bond atomRefs2="a2 a5" order="1"/> | |
| 33 | <bond atomRefs2="a3 a6" order="1"/> | |
| 34 | <bond atomRefs2="a1 a7" order="2"/> | |
| 35 | <bond atomRefs2="a7 a8" order="1"/> | |
| 36 | <bond atomRefs2="a7 a9" order="1"/> | |
| 37 | <bond atomRefs2="a9 a10" order="2"/> | |
| 38 | <bond atomRefs2="a9 a11" order="1"/> | |
| 39 | <bond atomRefs2="a10 a12" order="1"/> | |
| 40 | <bond atomRefs2="a10 a13" order="1"/> | |
| 41 | <bond atomRefs2="a3 a14" order="1"/> | |
| 42 | <bond atomRefs2="a14 a13" order="2"/> | |
| 43 | <bond atomRefs2="a13 a15" order="1"/> | |
| 44 | <bond atomRefs2="a14 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">104.1491</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">104.0626003</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-27</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">142</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclopenta-1_3-diene"> | |
| 7 | <formula concise=" C 5 H 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H6/c1-2-4-5-3-1/h1-4H,5H2"/> | |
| 9 | <name convention="IUPAC">Cyclopenta-1,3-diene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.643099" y3="1.141265" z3="-0.026076"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.186026" y3="-0.096993" z3="0.006798"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.816548" y3="1.024258" z3="-0.028456"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.155421" y3="-0.284650" z3="0.002982"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.090071" y3="-1.124149" z3="0.028348"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.167226" y3="2.094423" z3="-0.048003"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.240063" y3="-0.363931" z3="0.017296"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.485903" y3="1.881600" z3="-0.052318"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.153535" y3="-0.715987" z3="0.010129"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.145665" y3="-1.799813" z3="-0.844263"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.139257" y3="-1.756021" z3="0.933563"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="2"/> | |
| 25 | <bond atomRefs2="a1 a3" order="1"/> | |
| 26 | <bond atomRefs2="a3 a4" order="2"/> | |
| 27 | <bond atomRefs2="a4 a5" order="1"/> | |
| 28 | <bond atomRefs2="a2 a5" order="1"/> | |
| 29 | <bond atomRefs2="a1 a6" order="1"/> | |
| 30 | <bond atomRefs2="a2 a7" order="1"/> | |
| 31 | <bond atomRefs2="a3 a8" order="1"/> | |
| 32 | <bond atomRefs2="a4 a9" order="1"/> | |
| 33 | <bond atomRefs2="a5 a10" order="1"/> | |
| 34 | <bond atomRefs2="a5 a11" order="1"/> | |
| 35 | </bondArray> | |
| 36 | <propertyList> | |
| 37 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">66.1011</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">66.0469502</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:mp" title="Melting point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-97</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:bp" title="Boiling point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">40</scalar> | |
| 48 | </property> | |
| 49 | </propertyList> | |
| 50 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclopentene"> | |
| 7 | <formula concise=" C 5 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2"/> | |
| 9 | <name convention="IUPAC">Cyclopentene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.125136" y3="-1.115071" z3="1.644640"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.311352" y3="-0.842036" z3="0.667567"/> | |
| 13 | <atom id="a3" elementType="H" x3="-1.119293" y3="-1.572823" z3="0.486153"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.744402" y3="-0.889607" z3="-0.447882"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.742336" y3="-1.172114" z3="-0.065408"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.493651" y3="-1.631829" z3="-1.227709"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.766657" y3="0.492342" z3="-1.018593"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.433010" y3="0.755401" z3="-1.839323"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.103493" y3="1.301445" z3="-0.403789"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.284387" y3="2.352558" z3="-0.625627"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.852836" y3="0.595904" z3="0.680937"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.692205" y3="1.092691" z3="1.655327"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.941633" y3="0.633139" z3="0.493707"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a2 a4" order="1"/> | |
| 29 | <bond atomRefs2="a2 a11" order="1"/> | |
| 30 | <bond atomRefs2="a4 a5" order="1"/> | |
| 31 | <bond atomRefs2="a4 a6" order="1"/> | |
| 32 | <bond atomRefs2="a4 a7" order="1"/> | |
| 33 | <bond atomRefs2="a7 a8" order="1"/> | |
| 34 | <bond atomRefs2="a7 a9" order="2"/> | |
| 35 | <bond atomRefs2="a9 a10" order="1"/> | |
| 36 | <bond atomRefs2="a9 a11" order="1"/> | |
| 37 | <bond atomRefs2="a11 a12" order="1"/> | |
| 38 | <bond atomRefs2="a11 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">68.1170</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">68.0626003</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-135</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">45</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethene"> | |
| 7 | <formula concise=" C 2 H 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H4/c1-2/h1-2H2"/> | |
| 9 | <name convention="IUPAC">Ethene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.161030" y3="0.066068" z3="1.023885"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.657896" y3="-0.004459" z3="0.063979"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.335190" y3="-0.083013" z3="-0.781426"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.657835" y3="0.004458" z3="-0.063847"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.335485" y3="0.083007" z3="0.781272"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.160796" y3="-0.066061" z3="-1.023863"/> | |
| 17 | </atomArray> | |
| 18 | <bondArray> | |
| 19 | <bond atomRefs2="a1 a2" order="1"/> | |
| 20 | <bond atomRefs2="a2 a3" order="1"/> | |
| 21 | <bond atomRefs2="a2 a4" order="2"/> | |
| 22 | <bond atomRefs2="a4 a5" order="1"/> | |
| 23 | <bond atomRefs2="a4 a6" order="1"/> | |
| 24 | </bondArray> | |
| 25 | <propertyList> | |
| 26 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 27 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">28.0532</scalar> | |
| 28 | </property> | |
| 29 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 30 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">28.0313001</scalar> | |
| 31 | </property> | |
| 32 | <property dictRef="cml:mp" title="Melting point"> | |
| 33 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-169</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:bp" title="Boiling point"> | |
| 36 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-104</scalar> | |
| 37 | </property> | |
| 38 | </propertyList> | |
| 39 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hept-1-ene"> | |
| 7 | <formula concise=" C 7 H 14 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3"/> | |
| 9 | <name convention="IUPAC">Hept-1-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.544679" y3="0.319652" z3="1.632098"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.686160" y3="-0.378434" z3="0.898621"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.211073" y3="-0.306956" z3="1.083058"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.500905" y3="-0.104140" z3="-0.247412"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.007108" y3="-0.052301" z3="-0.063792"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.721317" y3="0.139532" z3="-1.392118"/> | |
| 17 | <atom id="a7" elementType="H" x3="3.238270" y3="1.006690" z3="2.416357"/> | |
| 18 | <atom id="a8" elementType="H" x3="3.036819" y3="-1.058237" z3="0.112361"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.934333" y3="0.502226" z3="1.789000"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.870345" y3="-1.249226" z3="1.558655"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.769490" y3="-0.918992" z3="-0.949581"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.857154" y3="0.829668" z3="-0.726063"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.276453" y3="0.768351" z3="0.631297"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.361974" y3="-0.982474" z3="0.424217"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.457486" y3="-0.684973" z3="-2.084043"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.361230" y3="1.065374" z3="-1.883348"/> | |
| 27 | <atom id="a17" elementType="H" x3="4.619843" y3="0.250429" z3="1.498744"/> | |
| 28 | <atom id="a18" elementType="C" x3="-3.221059" y3="0.201114" z3="-1.210286"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.733723" y3="0.337563" z3="-2.170936"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.516379" y3="1.034792" z3="-0.559389"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.612341" y3="-0.719658" z3="-0.757441"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="2"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a1 a7" order="1"/> | |
| 40 | <bond atomRefs2="a2 a8" order="1"/> | |
| 41 | <bond atomRefs2="a3 a9" order="1"/> | |
| 42 | <bond atomRefs2="a3 a10" order="1"/> | |
| 43 | <bond atomRefs2="a4 a11" order="1"/> | |
| 44 | <bond atomRefs2="a4 a12" order="1"/> | |
| 45 | <bond atomRefs2="a5 a13" order="1"/> | |
| 46 | <bond atomRefs2="a5 a14" order="1"/> | |
| 47 | <bond atomRefs2="a6 a15" order="1"/> | |
| 48 | <bond atomRefs2="a6 a16" order="1"/> | |
| 49 | <bond atomRefs2="a1 a17" order="1"/> | |
| 50 | <bond atomRefs2="a6 a18" order="1"/> | |
| 51 | <bond atomRefs2="a18 a19" order="1"/> | |
| 52 | <bond atomRefs2="a18 a20" order="1"/> | |
| 53 | <bond atomRefs2="a18 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">98.1861</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">98.1095504</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-119</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:bp" title="Boiling point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">94</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hex-1-ene"> | |
| 7 | <formula concise=" C 6 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3"/> | |
| 9 | <name convention="IUPAC">Hex-1-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.935033" y3="0.319593" z3="1.424102"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.076157" y3="-0.352994" z3="0.667354"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.602579" y3="-0.308018" z3="0.870762"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.124348" y3="-0.043225" z3="-0.439458"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.631724" y3="-0.027173" z3="-0.241302"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.358165" y3="0.229106" z3="-1.542255"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.629739" y3="0.964982" z3="2.243402"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.425693" y3="-0.990326" z3="-0.154161"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.324871" y3="0.459601" z3="1.621386"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.277457" y3="-1.277950" z3="1.299461"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.149628" y3="-0.812622" z3="-1.189218"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.211133" y3="0.921750" z3="-0.868554"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.905688" y3="0.746130" z3="0.503801"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.964590" y3="-0.990234" z3="0.194646"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.137499" y3="-0.545458" z3="-2.288870"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.073976" y3="1.194681" z3="-1.981522"/> | |
| 27 | <atom id="a17" elementType="H" x3="4.009320" y3="0.269408" z3="1.275975"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.445623" y3="0.242751" z3="-1.395551"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="2"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a6" order="1"/> | |
| 36 | <bond atomRefs2="a1 a7" order="1"/> | |
| 37 | <bond atomRefs2="a2 a8" order="1"/> | |
| 38 | <bond atomRefs2="a3 a9" order="1"/> | |
| 39 | <bond atomRefs2="a3 a10" order="1"/> | |
| 40 | <bond atomRefs2="a4 a11" order="1"/> | |
| 41 | <bond atomRefs2="a4 a12" order="1"/> | |
| 42 | <bond atomRefs2="a5 a13" order="1"/> | |
| 43 | <bond atomRefs2="a5 a14" order="1"/> | |
| 44 | <bond atomRefs2="a6 a15" order="1"/> | |
| 45 | <bond atomRefs2="a6 a16" order="1"/> | |
| 46 | <bond atomRefs2="a1 a17" order="1"/> | |
| 47 | <bond atomRefs2="a6 a18" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">84.1595</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">84.0939004</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">63</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Alkenes</title> | |
| 4 | <title xml:lang="de">Alkene</title> | |
| 5 | <title xml:lang="es">Alquenos</title> | |
| 6 | <title xml:lang="fr">Alcènes</title> | |
| 7 | <title xml:lang="nl">Alkenen</title> | |
| 8 | <title xml:lang="tw">Alkenes 烯類</title> | |
| 9 | <entry id="CS_but-1-ene"> | |
| 10 | <name xml:lang="en">But-1-ene</name> | |
| 11 | <name xml:lang="de">But-1-en</name> | |
| 12 | <name xml:lang="fr">But-1-ène</name> | |
| 13 | <name xml:lang="tw">But-1-ene 丁-1-烯</name> | |
| 14 | <filename>but-1-ene</filename> | |
| 15 | <authors>Jerome Pansanel</authors> | |
| 16 | <date>2006-05-10</date> | |
| 17 | </entry> | |
| 18 | <entry id="CS_Z-but-2-ene"> | |
| 19 | <name xml:lang="en">(Z)-But-2-ene</name> | |
| 20 | <name xml:lang="de">(Z)-But-2-en</name> | |
| 21 | <name xml:lang="fr">(Z)-But-2-ène</name> | |
| 22 | <name xml:lang="tw">(Z)-But-2-ene (Z)-丁-2-烯</name> | |
| 23 | <filename>Z-but-2-ene</filename> | |
| 24 | <authors>Jerome Pansanel</authors> | |
| 25 | <date>2006-05-10</date> | |
| 26 | </entry> | |
| 27 | <entry id="CS_Z-cycloheptene"> | |
| 28 | <name xml:lang="en">(Z)-Cycloheptene</name> | |
| 29 | <name xml:lang="de">(Z)-Cyclohepten</name> | |
| 30 | <name xml:lang="fr">(Z)-Cycloheptène</name> | |
| 31 | <name xml:lang="tw">(Z)-Cycloheptene (Z)-環庚烯</name> | |
| 32 | <filename>Z-cycloheptene</filename> | |
| 33 | <authors>Jerome Pansanel</authors> | |
| 34 | <date>2006-05-10</date> | |
| 35 | </entry> | |
| 36 | <entry id="CS_cyclohexene"> | |
| 37 | <name xml:lang="en">Cyclohexene</name> | |
| 38 | <name xml:lang="de">Cyclohexen</name> | |
| 39 | <name xml:lang="fr">Cyclohexène</name> | |
| 40 | <name xml:lang="tw">Cyclohexene 環己烯</name> | |
| 41 | <filename>cyclohexene</filename> | |
| 42 | <authors>Jerome Pansanel</authors> | |
| 43 | <date>2006-05-10</date> | |
| 44 | </entry> | |
| 45 | <entry id="CS_Z-cyclooctene"> | |
| 46 | <name xml:lang="en">(Z)-Cyclooctene</name> | |
| 47 | <name xml:lang="de">(Z)-Cycloocten</name> | |
| 48 | <name xml:lang="fr">(Z)-Cyclooctène</name> | |
| 49 | <name xml:lang="tw">(Z)-Cyclooctene (Z)-環辛烯</name> | |
| 50 | <filename>Z-cyclooctene</filename> | |
| 51 | <authors>Jerome Pansanel</authors> | |
| 52 | <date>2006-05-10</date> | |
| 53 | </entry> | |
| 54 | <entry id="CS_cyclopentene"> | |
| 55 | <name xml:lang="en">Cyclopentene</name> | |
| 56 | <name xml:lang="de">Cyclopenten</name> | |
| 57 | <name xml:lang="fr">Cyclopentene</name> | |
| 58 | <name xml:lang="tw">Cyclopentene 環戊烯</name> | |
| 59 | <filename>cyclopentene</filename> | |
| 60 | <authors>Jerome Pansanel</authors> | |
| 61 | <date>2006-05-10</date> | |
| 62 | </entry> | |
| 63 | <entry id="CS_Z-hept-2-ene"> | |
| 64 | <name xml:lang="en">(Z)-Hept-2-ene</name> | |
| 65 | <name xml:lang="de">(Z)-Hept-2-en</name> | |
| 66 | <name xml:lang="fr">(Z)-Hept-2-ène</name> | |
| 67 | <name xml:lang="tw">(Z)-Hept-2-ene (Z)-庚-2-烯</name> | |
| 68 | <filename>Z-hept-2-ene</filename> | |
| 69 | <authors>Jerome Pansanel</authors> | |
| 70 | <date>2006-05-10</date> | |
| 71 | </entry> | |
| 72 | <entry id="CS_Z-hept-3-ene"> | |
| 73 | <name xml:lang="en">(Z)-Hept-3-ene</name> | |
| 74 | <name xml:lang="de">(Z)-Hept-3-en</name> | |
| 75 | <name xml:lang="fr">(Z)-Hept-3-ène</name> | |
| 76 | <name xml:lang="tw">(Z)-Hept-3-ene (Z)-庚-3-烯</name> | |
| 77 | <filename>Z-hept-3-ene</filename> | |
| 78 | <authors>Jerome Pansanel</authors> | |
| 79 | <date>2006-05-10</date> | |
| 80 | </entry> | |
| 81 | <entry id="CS_Z-hex-2-ene"> | |
| 82 | <name xml:lang="en">(Z)-Hex-2-ene</name> | |
| 83 | <name xml:lang="de">(Z)-Hex-2-en</name> | |
| 84 | <name xml:lang="fr">(Z)-Hex-2-ène</name> | |
| 85 | <name xml:lang="tw">(Z)-Hex-2-ene (Z)-己-2-烯</name> | |
| 86 | <filename>Z-hex-2-ene</filename> | |
| 87 | <authors>Jerome Pansanel</authors> | |
| 88 | <date>2006-05-10</date> | |
| 89 | </entry> | |
| 90 | <entry id="CS_Z-hex-3-ene"> | |
| 91 | <name xml:lang="en">(Z)-Hex-3-ene</name> | |
| 92 | <name xml:lang="de">(Z)-Hex-3-en</name> | |
| 93 | <name xml:lang="fr">(Z)-Hex-3-ène</name> | |
| 94 | <name xml:lang="tw">(Z)-Hex-3-ene (Z)-己-3-烯</name> | |
| 95 | <filename>Z-hex-3-ene</filename> | |
| 96 | <authors>Jerome Pansanel</authors> | |
| 97 | <date>2006-05-10</date> | |
| 98 | </entry> | |
| 99 | <entry id="CS_Z-oct-2-ene"> | |
| 100 | <name xml:lang="en">(Z)-Oct-2-ene</name> | |
| 101 | <name xml:lang="de">(Z)-Oct-2-en</name> | |
| 102 | <name xml:lang="fr">(Z)-Oct-2-ène</name> | |
| 103 | <name xml:lang="tw">(Z)-Oct-2-ene (Z)-辛-2-烯</name> | |
| 104 | <filename>Z-oct-2-ene</filename> | |
| 105 | <authors>Jerome Pansanel</authors> | |
| 106 | <date>2006-05-10</date> | |
| 107 | </entry> | |
| 108 | <entry id="CS_Z-oct-3-ene"> | |
| 109 | <name xml:lang="en">(Z)-Oct-3-ene</name> | |
| 110 | <name xml:lang="de">(Z)-Oct-3-en</name> | |
| 111 | <name xml:lang="fr">(Z)-Oct-3-ène</name> | |
| 112 | <name xml:lang="tw">(Z)-Oct-3-ene (Z)-辛-3-烯</name> | |
| 113 | <filename>Z-oct-3-ene</filename> | |
| 114 | <authors>Jerome Pansanel</authors> | |
| 115 | <date>2006-05-10</date> | |
| 116 | </entry> | |
| 117 | <entry id="CS_Z-oct-4-ene"> | |
| 118 | <name xml:lang="en">(Z)-Oct-4-ene</name> | |
| 119 | <name xml:lang="de">(Z)-Oct-4-en</name> | |
| 120 | <name xml:lang="fr">(Z)-Oct-4-ène</name> | |
| 121 | <name xml:lang="tw">(Z)-Oct-4-ene (Z)-辛-4-烯</name> | |
| 122 | <filename>Z-oct-4-ene</filename> | |
| 123 | <authors>Jerome Pansanel</authors> | |
| 124 | <date>2006-05-10</date> | |
| 125 | </entry> | |
| 126 | <entry id="CS_Z-pent-2-ene"> | |
| 127 | <name xml:lang="en">(Z)-Pent-2-ene</name> | |
| 128 | <name xml:lang="de">(Z)-Pent-2-en</name> | |
| 129 | <name xml:lang="fr">(Z)-Pent-2-ène</name> | |
| 130 | <name xml:lang="tw">(Z)-Pent-2-ene (Z)-戊-2-烯</name> | |
| 131 | <filename>Z-pent-2-ene</filename> | |
| 132 | <authors>Jerome Pansanel</authors> | |
| 133 | <date>2006-05-10</date> | |
| 134 | </entry> | |
| 135 | <entry id="CS_ethene"> | |
| 136 | <name xml:lang="en">Ethene</name> | |
| 137 | <name xml:lang="de">Ethen</name> | |
| 138 | <name xml:lang="fr">Ethène</name> | |
| 139 | <name xml:lang="tw">Ethene 乙烯</name> | |
| 140 | <filename>ethene</filename> | |
| 141 | <synonym xml:lang="en">Ethylene</synonym> | |
| 142 | <synonym xml:lang="de">Ethylen</synonym> | |
| 143 | <synonym xml:lang="fr">Ethylène</synonym> | |
| 144 | <synonym xml:lang="tw">Ethylene 乙烯</synonym> | |
| 145 | <authors>Jerome Pansanel</authors> | |
| 146 | <date>2006-05-10</date> | |
| 147 | </entry> | |
| 148 | <entry id="CS_hept-1-ene"> | |
| 149 | <name xml:lang="en">Hept-1-ene</name> | |
| 150 | <name xml:lang="de">Hept-1-en</name> | |
| 151 | <name xml:lang="fr">Hept-1-ène</name> | |
| 152 | <name xml:lang="tw">Hept-1-ene 庚-1-烯</name> | |
| 153 | <filename>hept-1-ene</filename> | |
| 154 | <authors>Jerome Pansanel</authors> | |
| 155 | <date>2006-05-10</date> | |
| 156 | </entry> | |
| 157 | <entry id="CS_hex-1-ene"> | |
| 158 | <name xml:lang="en">Hex-1-ene</name> | |
| 159 | <name xml:lang="de">Hex-1-en</name> | |
| 160 | <name xml:lang="fr">Hex-1-ène</name> | |
| 161 | <name xml:lang="tw">Hex-1-ene 己-1-烯</name> | |
| 162 | <filename>hex-1-ene</filename> | |
| 163 | <authors>Jerome Pansanel</authors> | |
| 164 | <date>2006-05-10</date> | |
| 165 | </entry> | |
| 166 | <entry id="CS_oct-1-ene"> | |
| 167 | <name xml:lang="en">Oct-1-ene</name> | |
| 168 | <name xml:lang="de">Oct-1-en</name> | |
| 169 | <name xml:lang="fr">Oct-1-ène</name> | |
| 170 | <name xml:lang="tw">Oct-1-ene 辛-1-烯</name> | |
| 171 | <filename>oct-1-ene</filename> | |
| 172 | <authors>Jerome Pansanel</authors> | |
| 173 | <date>2006-05-10</date> | |
| 174 | </entry> | |
| 175 | <entry id="CS_pent-1-ene"> | |
| 176 | <name xml:lang="en">Pent-1-ene</name> | |
| 177 | <name xml:lang="de">Pent-1-en</name> | |
| 178 | <name xml:lang="fr">Pent-1-ène</name> | |
| 179 | <name xml:lang="tw">Pent-1-ene 戊-1-烯</name> | |
| 180 | <filename>pent-1-ene</filename> | |
| 181 | <authors>Jerome Pansanel</authors> | |
| 182 | <date>2006-05-10</date> | |
| 183 | </entry> | |
| 184 | <entry id="CS_propene"> | |
| 185 | <name xml:lang="en">Propene</name> | |
| 186 | <name xml:lang="de">Propen</name> | |
| 187 | <name xml:lang="fr">Propène</name> | |
| 188 | <name xml:lang="tw">Propene 丙烯</name> | |
| 189 | <filename>propene</filename> | |
| 190 | <authors>Jerome Pansanel</authors> | |
| 191 | <date>2006-05-10</date> | |
| 192 | </entry> | |
| 193 | <entry id="CS_E-but-2-ene"> | |
| 194 | <name xml:lang="en">(E)-But-2-ene</name> | |
| 195 | <name xml:lang="de">(E)-But-2-en</name> | |
| 196 | <name xml:lang="fr">(E)-But-2-ène</name> | |
| 197 | <name xml:lang="tw">(E)-But-2-ene (E)-丁-2-烯</name> | |
| 198 | <filename>E-but-2-ene</filename> | |
| 199 | <authors>Jerome Pansanel</authors> | |
| 200 | <date>2006-05-10</date> | |
| 201 | </entry> | |
| 202 | <entry id="CS_E-hept-2-ene"> | |
| 203 | <name xml:lang="en">(E)-Hept-2-ene</name> | |
| 204 | <name xml:lang="de">(E)-Hept-2-en</name> | |
| 205 | <name xml:lang="fr">(E)-Hept-2-ène</name> | |
| 206 | <name xml:lang="tw">(E)-Hept-2-ene (E)-庚-2-烯</name> | |
| 207 | <filename>E-hept-2-ene</filename> | |
| 208 | <authors>Jerome Pansanel</authors> | |
| 209 | <date>2006-05-10</date> | |
| 210 | </entry> | |
| 211 | <entry id="CS_E-hept-3-ene"> | |
| 212 | <name xml:lang="en">(E)-Hept-3-ene</name> | |
| 213 | <name xml:lang="de">(E)-Hept-3-en</name> | |
| 214 | <name xml:lang="fr">(E)-Hept-3-ène</name> | |
| 215 | <name xml:lang="tw">(E)-Hept-3-ene (E)-庚-3-烯</name> | |
| 216 | <filename>E-hept-3-ene</filename> | |
| 217 | <authors>Jerome Pansanel</authors> | |
| 218 | <date>2006-05-10</date> | |
| 219 | </entry> | |
| 220 | <entry id="CS_E-hex-2-ene"> | |
| 221 | <name xml:lang="en">(E)-Hex-2-ene</name> | |
| 222 | <name xml:lang="de">(E)-Hex-2-en</name> | |
| 223 | <name xml:lang="fr">(E)-Hex-2-ène</name> | |
| 224 | <name xml:lang="tw">(E)-Hex-2-ene (E)-己-2-烯</name> | |
| 225 | <filename>E-hex-2-ene</filename> | |
| 226 | <authors>Jerome Pansanel</authors> | |
| 227 | <date>2006-05-10</date> | |
| 228 | </entry> | |
| 229 | <entry id="CS_E-hex-3-ene"> | |
| 230 | <name xml:lang="en">(E)-Hex-3-ene</name> | |
| 231 | <name xml:lang="de">(E)-Hex-3-en</name> | |
| 232 | <name xml:lang="fr">(E)-Hex-3-ène</name> | |
| 233 | <filename>E-hex-3-ene</filename> | |
| 234 | <authors>Jerome Pansanel</authors> | |
| 235 | <date>2006-05-10</date> | |
| 236 | </entry> | |
| 237 | <entry id="CS_E-oct-2-ene"> | |
| 238 | <name xml:lang="en">(E)-Oct-2-ene</name> | |
| 239 | <name xml:lang="de">(E)-Oct-2-en</name> | |
| 240 | <name xml:lang="fr">(E)-Oct-2-ène</name> | |
| 241 | <name xml:lang="tw">(E)-Hex-3-ene (E)-己-3-烯</name> | |
| 242 | <filename>E-oct-2-ene</filename> | |
| 243 | <authors>Jerome Pansanel</authors> | |
| 244 | <date>2006-05-10</date> | |
| 245 | </entry> | |
| 246 | <entry id="CS_E-oct-3-ene"> | |
| 247 | <name xml:lang="en">(E)-Oct-3-ene</name> | |
| 248 | <name xml:lang="de">(E)-Oct-3-en</name> | |
| 249 | <name xml:lang="fr">(E)-Oct-3-ène</name> | |
| 250 | <name xml:lang="tw">(E)-Oct-3-ene (E)-辛-3-烯</name> | |
| 251 | <filename>E-oct-3-ene</filename> | |
| 252 | <authors>Jerome Pansanel</authors> | |
| 253 | <date>2006-05-10</date> | |
| 254 | </entry> | |
| 255 | <entry id="CS_E-oct-4-ene"> | |
| 256 | <name xml:lang="en">(E)-Oct-4-ene</name> | |
| 257 | <name xml:lang="de">(E)-Oct-4-en</name> | |
| 258 | <name xml:lang="fr">(E)-Oct-4-ène</name> | |
| 259 | <name xml:lang="tw">(E)-Oct-4-ene (E)-辛-4-烯</name> | |
| 260 | <filename>E-oct-4-ene</filename> | |
| 261 | <authors>Jerome Pansanel</authors> | |
| 262 | <date>2006-05-10</date> | |
| 263 | </entry> | |
| 264 | <entry id="CS_E-pent-2-ene"> | |
| 265 | <name xml:lang="en">(E)-Pent-2-ene</name> | |
| 266 | <name xml:lang="de">(E)-Pent-2-en</name> | |
| 267 | <name xml:lang="fr">(E)-Pent-2-ène</name> | |
| 268 | <name xml:lang="tw">(E)-Pent-2-ene (E)-戊-2-烯</name> | |
| 269 | <filename>E-pent-2-ene</filename> | |
| 270 | <authors>Jerome Pansanel</authors> | |
| 271 | <date>2006-05-10</date> | |
| 272 | </entry> | |
| 273 | <entry id="CS_2-methylbuta-1_3-diene"> | |
| 274 | <name xml:lang="en">2-Methylbuta-1,3-diene</name> | |
| 275 | <name xml:lang="de">2-Methylbuta-1,3-dien</name> | |
| 276 | <name xml:lang="fr">2-Méthylbuta-1,3-diène</name> | |
| 277 | <name xml:lang="tw">2-Methylbuta-1,3-diene 2-甲基-1,3-丁二烯</name> | |
| 278 | <filename>2-methylbuta-1_3-diene</filename> | |
| 279 | <synonym xml:lang="en">Isoprene</synonym> | |
| 280 | <synonym xml:lang="en">Isopentadiene</synonym> | |
| 281 | <synonym xml:lang="fr">Isoprène</synonym> | |
| 282 | <synonym xml:lang="fr">Isopentadiène</synonym> | |
| 283 | <synonym xml:lang="de">Isopren</synonym> | |
| 284 | <synonym xml:lang="tw">Isoprene 異戊二烯</synonym> | |
| 285 | <authors>Jerome Pansanel</authors> | |
| 286 | <date>2006-05-11</date> | |
| 287 | </entry> | |
| 288 | <entry id="CS_3E-penta-1_3-diene"> | |
| 289 | <name xml:lang="en">(3E)-Penta-1,3-diene</name> | |
| 290 | <name xml:lang="de">(3E)-Penta-1,3-dien</name> | |
| 291 | <name xml:lang="fr">(3E)-Penta-1,3-diène</name> | |
| 292 | <name xml:lang="tw">(3E)-Penta-1,3-diene (3E)-戊-1,3-二烯</name> | |
| 293 | <filename>3E-penta-1_3-diene</filename> | |
| 294 | <synonym xml:lang="en">trans-Piperylene</synonym> | |
| 295 | <synonym xml:lang="fr">trans-Pipérylène</synonym> | |
| 296 | <authors>Jerome Pansanel</authors> | |
| 297 | <date>2006-05-11</date> | |
| 298 | </entry> | |
| 299 | <entry id="CS_3Z-penta-1_3-diene"> | |
| 300 | <name xml:lang="en">(3Z)-Penta-1,3-diene</name> | |
| 301 | <name xml:lang="de">(3Z)-Penta-1,3-dien</name> | |
| 302 | <name xml:lang="fr">(3Z)-Penta-1,3-diène</name> | |
| 303 | <name xml:lang="tw">(3Z)-Penta-1,3-diene ((3Z)-戊-1,3-二烯</name> | |
| 304 | <filename>3Z-penta-1_3-diene</filename> | |
| 305 | <synonym xml:lang="en">cis-Piperylene</synonym> | |
| 306 | <synonym xml:lang="fr">cis-Pipérylène</synonym> | |
| 307 | <synonym xml:lang="en">cis-Piperylene 順-戊二烯</synonym> | |
| 308 | <authors>Jerome Pansanel</authors> | |
| 309 | <date>2006-05-11</date> | |
| 310 | </entry> | |
| 311 | <entry id="CS_2-methylbut-2-ene"> | |
| 312 | <name xml:lang="en">2-Methylbut-2-ene</name> | |
| 313 | <name xml:lang="de">2-Methylbut-2-en</name> | |
| 314 | <name xml:lang="fr">2-Methylbut-2-ène</name> | |
| 315 | <name xml:lang="tw">2-Methylbut-2-ene 2-甲基-2-丁烯</name> | |
| 316 | <filename>2-methylbut-2-ene</filename> | |
| 317 | <authors>Jerome Pansanel</authors> | |
| 318 | <date>2006-07-13</date> | |
| 319 | </entry> | |
| 320 | <entry id="CS_3Z_3-ethylhepta-1_3-diene"> | |
| 321 | <name xml:lang="en">(3Z)-3-ethylhepta-1,3-diene</name> | |
| 322 | <name xml:lang="de">(3Z)-3-ethylhepta-1,3-dien</name> | |
| 323 | <name xml:lang="fr">(3Z)-3-ethylhepta-1,3-diène</name> | |
| 324 | <name xml:lang="tw">(3Z)-3-ethylhepta-1,3-diene (3Z)-3-乙基-1,3-庚二烯</name> | |
| 325 | <filename>3Z_3-ethylhepta-1_3-diene</filename> | |
| 326 | <authors>Jerome Pansanel</authors> | |
| 327 | <date>2006-10-15</date> | |
| 328 | </entry> | |
| 329 | <entry id="CS_cyclohepta-1_3_5-triene"> | |
| 330 | <name xml:lang="en">Cyclohepta-1,3,5-triene</name> | |
| 331 | <name xml:lang="de">Cyclohepta-1,3,5-trien</name> | |
| 332 | <name xml:lang="fr">Cyclohepta-1,3,5-triène</name> | |
| 333 | <name xml:lang="tw">Cyclohepta-1,3,5-triene 環庚-1,3,5-三烯</name> | |
| 334 | <filename>cyclohepta-1_3_5-triene</filename> | |
| 335 | <synonym xml:lang="en">Tropilidene</synonym> | |
| 336 | <synonym xml:lang="fr">Tropilidène</synonym> | |
| 337 | <synonym xml:lang="tw">Tropilidene 環庚三烯</synonym> | |
| 338 | <authors>Jerome Pansanel</authors> | |
| 339 | <date>2006-11-21</date> | |
| 340 | </entry> | |
| 341 | <entry id="CS_cyclohepta-1_3-diene"> | |
| 342 | <name xml:lang="en">Cyclohepta-1,3-diene</name> | |
| 343 | <name xml:lang="de">Cyclohepta-1,3-dien</name> | |
| 344 | <name xml:lang="fr">Cyclohepta-1,3-diène</name> | |
| 345 | <name xml:lang="tw">Cyclohepta-1,3-diene 環庚-1,3-二烯</name> | |
| 346 | <filename>cyclohepta-1_3-diene</filename> | |
| 347 | <authors>Jerome Pansanel</authors> | |
| 348 | <date>2006-11-21</date> | |
| 349 | </entry> | |
| 350 | <entry id="CS_cyclohepta-1_4-diene"> | |
| 351 | <name xml:lang="en">Cyclohepta-1,4-diene</name> | |
| 352 | <name xml:lang="de">Cyclohepta-1,4-dien</name> | |
| 353 | <name xml:lang="fr">Cyclohepta-1,4-diène</name> | |
| 354 | <name xml:lang="tw">Cyclohepta-1,4-diene 環庚-1,4-二烯</name> | |
| 355 | <filename>cyclohepta-1_4-diene</filename> | |
| 356 | <authors>Jerome Pansanel</authors> | |
| 357 | <date>2006-11-21</date> | |
| 358 | </entry> | |
| 359 | <entry id="CS_cyclohexa-1_3-diene"> | |
| 360 | <name xml:lang="en">Cyclohexa-1,3-diene</name> | |
| 361 | <name xml:lang="de">Cyclohexa-1,3-dien</name> | |
| 362 | <name xml:lang="fr">Cyclohexa-1,3-diène</name> | |
| 363 | <name xml:lang="tw">Cyclohexa-1,3-diene 環己-1,3-二烯</name> | |
| 364 | <filename>cyclohexa-1_3-diene</filename> | |
| 365 | <authors>Jerome Pansanel</authors> | |
| 366 | <date>2006-11-21</date> | |
| 367 | </entry> | |
| 368 | <entry id="CS_cyclohexa-1_4-diene"> | |
| 369 | <name xml:lang="en">Cyclohexa-1,4-diene</name> | |
| 370 | <name xml:lang="de">Cyclohexa-1,4-dien</name> | |
| 371 | <name xml:lang="fr">Cyclohexa-1,4-diène</name> | |
| 372 | <name xml:lang="tw">Cyclohexa-1,4-diene 環己-1,4-二烯</name> | |
| 373 | <filename>cyclohexa-1_4-diene</filename> | |
| 374 | <authors>Jerome Pansanel</authors> | |
| 375 | <date>2006-11-21</date> | |
| 376 | </entry> | |
| 377 | <entry id="CS_cycloocta-1_3_5_7-tetraene"> | |
| 378 | <name xml:lang="en">Cycloocta-1,3,5,7-tetraene</name> | |
| 379 | <name xml:lang="de">Cycloocta-1,3,5,7-tetraen</name> | |
| 380 | <name xml:lang="fr">Cycloocta-1,3,5,7-tétraène</name> | |
| 381 | <name xml:lang="tw">Cycloocta-1,3,5,7-tetraene 環辛-1,3,5,7-四烯</name> | |
| 382 | <filename>cycloocta-1_3_5_7-tetraene</filename> | |
| 383 | <synonym xml:lang="en">[8]Annulene</synonym> | |
| 384 | <synonym xml:lang="fr">[8]Annulène</synonym> | |
| 385 | <synonym xml:lang="tw">[8]Annulene </synonym> | |
| 386 | <authors>Jerome Pansanel</authors> | |
| 387 | <date>2006-11-21</date> | |
| 388 | </entry> | |
| 389 | <entry id="CS_cycloocta-1_3_5-triene"> | |
| 390 | <name xml:lang="en">Cycloocta-1,3,5-triene</name> | |
| 391 | <name xml:lang="de">Cycloocta-1,3,5-trien</name> | |
| 392 | <name xml:lang="fr">Cycloocta-1,3,5-triène</name> | |
| 393 | <name xml:lang="tw">Cycloocta-1,3,5-triene 環辛-1,3,5-三烯</name> | |
| 394 | <filename>cycloocta-1_3_5-triene</filename> | |
| 395 | <authors>Jerome Pansanel</authors> | |
| 396 | <date>2006-11-21</date> | |
| 397 | </entry> | |
| 398 | <entry id="CS_cycloocta-1_3-diene"> | |
| 399 | <name xml:lang="en">Cycloocta-1,3-diene</name> | |
| 400 | <name xml:lang="de">Cycloocta-1,3-dien</name> | |
| 401 | <name xml:lang="fr">Cycloocta-1,3-diène</name> | |
| 402 | <name xml:lang="tw">Cycloocta-1,3-diene 環辛-1,3-二烯</name> | |
| 403 | <filename>cycloocta-1_3-diene</filename> | |
| 404 | <authors>Jerome Pansanel</authors> | |
| 405 | <date>2006-11-21</date> | |
| 406 | </entry> | |
| 407 | <entry id="CS_cyclopenta-1_3-diene"> | |
| 408 | <name xml:lang="en">Cyclopenta-1,3-diene</name> | |
| 409 | <name xml:lang="de">Cyclopenta-1,3-dien</name> | |
| 410 | <name xml:lang="fr">Cyclopenta-1,3-diène</name> | |
| 411 | <name xml:lang="tw">Cyclopenta-1,3-diene 環戊-1,3-二烯</name> | |
| 412 | <filename>cyclopenta-1_3-diene</filename> | |
| 413 | <authors>Jerome Pansanel</authors> | |
| 414 | <date>2006-11-21</date> | |
| 415 | </entry> | |
| 416 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_oct-1-ene"> | |
| 7 | <formula concise=" C 8 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3"/> | |
| 9 | <name convention="IUPAC">Oct-1-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="4.206433" y3="0.447717" z3="1.654831"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.099868" y3="-0.278589" z3="1.552761"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.248133" y3="-0.297430" z3="0.332568"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.780985" y3="-0.098859" z3="0.684130"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.093342" y3="-0.144344" z3="-0.558534"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.560735" y3="0.042577" z3="-0.208812"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.436066" y3="0.005049" z3="-1.451344"/> | |
| 18 | <atom id="a8" elementType="C" x3="-3.897136" y3="0.182948" z3="-1.105147"/> | |
| 19 | <atom id="a9" elementType="H" x3="4.828984" y3="0.444310" z3="2.544191"/> | |
| 20 | <atom id="a10" elementType="H" x3="4.570522" y3="1.094333" z3="0.860901"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.763634" y3="-0.915769" z3="2.379979"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.390255" y3="-1.270687" z3="-0.180112"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.572540" y3="0.474454" z3="-0.394569"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.646584" y3="0.868590" z3="1.207555"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.454472" y3="-0.874943" z3="1.405509"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.049695" y3="-1.108520" z3="-1.087048"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.227309" y3="0.637567" z3="-1.276304"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.704080" y3="1.003774" z3="0.324970"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.883551" y3="-0.743070" z3="0.503868"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.288288" y3="-0.953693" z3="-1.987288"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.116427" y3="0.793874" z3="-2.161190"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.254039" y3="-0.610341" z3="-0.434740"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.525411" y3="0.159481" z3="-2.004649"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.080339" y3="1.141569" z3="-0.601525"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="2"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a6 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="1"/> | |
| 44 | <bond atomRefs2="a1 a9" order="1"/> | |
| 45 | <bond atomRefs2="a1 a10" order="1"/> | |
| 46 | <bond atomRefs2="a2 a11" order="1"/> | |
| 47 | <bond atomRefs2="a3 a12" order="1"/> | |
| 48 | <bond atomRefs2="a3 a13" order="1"/> | |
| 49 | <bond atomRefs2="a4 a14" order="1"/> | |
| 50 | <bond atomRefs2="a4 a15" order="1"/> | |
| 51 | <bond atomRefs2="a5 a16" order="1"/> | |
| 52 | <bond atomRefs2="a5 a17" order="1"/> | |
| 53 | <bond atomRefs2="a6 a18" order="1"/> | |
| 54 | <bond atomRefs2="a6 a19" order="1"/> | |
| 55 | <bond atomRefs2="a7 a20" order="1"/> | |
| 56 | <bond atomRefs2="a7 a21" order="1"/> | |
| 57 | <bond atomRefs2="a8 a22" order="1"/> | |
| 58 | <bond atomRefs2="a8 a23" order="1"/> | |
| 59 | <bond atomRefs2="a8 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.2126</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.1252005</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:mp" title="Melting point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-101</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:bp" title="Boiling point"> | |
| 72 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">123</scalar> | |
| 73 | </property> | |
| 74 | </propertyList> | |
| 75 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pent-1-ene"> | |
| 7 | <formula concise=" C 5 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3"/> | |
| 9 | <name convention="IUPAC">Pent-1-ene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.413610" y3="0.385763" z3="1.025493"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.555129" y3="-0.290707" z3="0.271836"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.081646" y3="-0.246657" z3="0.475612"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.646863" y3="0.019198" z3="-0.833923"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.145938" y3="0.035399" z3="-0.637682"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.107904" y3="1.033509" z3="1.842744"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.904923" y3="-0.930393" z3="-0.547769"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.197025" y3="0.520163" z3="1.226592"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.243987" y3="-1.216822" z3="0.903226"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.371302" y3="-0.749693" z3="-1.582951"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.309467" y3="0.983959" z3="-1.260879"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.453669" y3="0.815562" z3="0.071323"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.513715" y3="-0.922827" z3="-0.247110"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.487825" y3="0.336721" z3="0.876682"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.669070" y3="0.226822" z3="-1.583193"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="1"/> | |
| 31 | <bond atomRefs2="a4 a5" order="1"/> | |
| 32 | <bond atomRefs2="a1 a6" order="1"/> | |
| 33 | <bond atomRefs2="a2 a7" order="1"/> | |
| 34 | <bond atomRefs2="a3 a8" order="1"/> | |
| 35 | <bond atomRefs2="a3 a9" order="1"/> | |
| 36 | <bond atomRefs2="a4 a10" order="1"/> | |
| 37 | <bond atomRefs2="a4 a11" order="1"/> | |
| 38 | <bond atomRefs2="a5 a12" order="1"/> | |
| 39 | <bond atomRefs2="a5 a13" order="1"/> | |
| 40 | <bond atomRefs2="a1 a14" order="1"/> | |
| 41 | <bond atomRefs2="a5 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">70.1329</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">70.0782503</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">30</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propene"> | |
| 7 | <formula concise=" C 3 H 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H6/c1-3-2/h3H,1H2,2H3"/> | |
| 9 | <name convention="IUPAC">Propene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.860524" y3="-0.134236" z3="1.435669"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.261630" y3="-0.025587" z3="0.536869"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.842569" y3="0.135005" z3="-0.367307"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.064935" y3="-0.084727" z3="0.547745"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.612613" y3="-0.248742" z3="1.483459"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.896569" y3="0.061125" z3="-0.667797"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.300719" y3="0.224507" z3="-1.575622"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.505626" y3="-0.838571" z3="-0.828228"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.584257" y3="0.911225" z3="-0.564789"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="1"/> | |
| 23 | <bond atomRefs2="a2 a3" order="1"/> | |
| 24 | <bond atomRefs2="a2 a4" order="2"/> | |
| 25 | <bond atomRefs2="a4 a5" order="1"/> | |
| 26 | <bond atomRefs2="a4 a6" order="1"/> | |
| 27 | <bond atomRefs2="a6 a7" order="1"/> | |
| 28 | <bond atomRefs2="a6 a8" order="1"/> | |
| 29 | <bond atomRefs2="a6 a9" order="1"/> | |
| 30 | </bondArray> | |
| 31 | <propertyList> | |
| 32 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 33 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">42.0797</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 36 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">42.0469502</scalar> | |
| 37 | </property> | |
| 38 | <property dictRef="cml:mp" title="Melting point"> | |
| 39 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-185</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:bp" title="Boiling point"> | |
| 42 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-48</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "alkynes") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_acetylene"> | |
| 7 | <formula concise=" C 2 H 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H2/c1-2/h1-2H"/> | |
| 9 | <name convention="IUPAC">Acetylene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.578781" y3="0.012373" z3="0.137009"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.578774" y3="-0.012388" z3="-0.137139"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.614334" y3="0.034553" z3="0.382514"/> | |
| 14 | <atom id="a4" elementType="H" x3="-1.614341" y3="-0.034538" z3="-0.382385"/> | |
| 15 | </atomArray> | |
| 16 | <bondArray> | |
| 17 | <bond atomRefs2="a1 a2" order="3"/> | |
| 18 | <bond atomRefs2="a1 a3" order="1"/> | |
| 19 | <bond atomRefs2="a2 a4" order="1"/> | |
| 20 | </bondArray> | |
| 21 | <propertyList> | |
| 22 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 23 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">26.0373</scalar> | |
| 24 | </property> | |
| 25 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 26 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">26.0156501</scalar> | |
| 27 | </property> | |
| 28 | <property dictRef="cml:mp" title="Melting point"> | |
| 29 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-84</scalar> | |
| 30 | </property> | |
| 31 | <property dictRef="cml:bp" title="Boiling point"> | |
| 32 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-81</scalar> | |
| 33 | </property> | |
| 34 | </propertyList> | |
| 35 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_but-1-yne"> | |
| 7 | <formula concise=" C 4 H 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H6/c1-3-4-2/h1H,4H2,2H3"/> | |
| 9 | <name convention="IUPAC">But-1-yne</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-1.019692" y3="0.513299" z3="-0.144210"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.136931" y3="0.514134" z3="-0.557629"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.330368" y3="0.516551" z3="0.357591"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.301005" y3="0.687113" z3="1.452436"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.867649" y3="1.383280" z3="-0.076896"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.052753" y3="-0.776716" z3="0.036460"/> | |
| 17 | <atom id="a7" elementType="H" x3="-3.134834" y3="0.515631" z3="-0.926523"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.079685" y3="-0.756844" z3="0.422969"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.110580" y3="-0.951831" z3="-1.045391"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.549415" y3="-1.644614" z3="0.481193"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="3"/> | |
| 24 | <bond atomRefs2="a1 a3" order="1"/> | |
| 25 | <bond atomRefs2="a3 a4" order="1"/> | |
| 26 | <bond atomRefs2="a3 a5" order="1"/> | |
| 27 | <bond atomRefs2="a3 a6" order="1"/> | |
| 28 | <bond atomRefs2="a2 a7" order="1"/> | |
| 29 | <bond atomRefs2="a6 a8" order="1"/> | |
| 30 | <bond atomRefs2="a6 a9" order="1"/> | |
| 31 | <bond atomRefs2="a6 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">54.0904</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">54.0469502</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-126</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:bp" title="Boiling point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">8</scalar> | |
| 45 | </property> | |
| 46 | </propertyList> | |
| 47 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_but-2-yne"> | |
| 7 | <formula concise=" C 4 H 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H6/c1-3-4-2/h1-2H3"/> | |
| 9 | <name convention="IUPAC">But-2-yne</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.579895" y3="0.020454" z3="0.138006"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.579927" y3="-0.020279" z3="-0.137764"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.971819" y3="0.069335" z3="0.469058"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.110897" y3="0.353215" z3="1.520589"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.493896" y3="0.804800" z3="-0.157176"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.442268" y3="-0.910388" z3="0.312741"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.971794" y3="-0.069280" z3="-0.468983"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.156761" y3="0.410250" z3="-1.439278"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.570160" y3="0.450781" z3="0.290712"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.320132" y3="-1.108887" z3="-0.527906"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="3"/> | |
| 24 | <bond atomRefs2="a1 a3" order="1"/> | |
| 25 | <bond atomRefs2="a3 a4" order="1"/> | |
| 26 | <bond atomRefs2="a3 a5" order="1"/> | |
| 27 | <bond atomRefs2="a3 a6" order="1"/> | |
| 28 | <bond atomRefs2="a2 a7" order="1"/> | |
| 29 | <bond atomRefs2="a7 a8" order="1"/> | |
| 30 | <bond atomRefs2="a7 a9" order="1"/> | |
| 31 | <bond atomRefs2="a7 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">54.0904</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">54.0469502</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-32</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:bp" title="Boiling point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">27</scalar> | |
| 45 | </property> | |
| 46 | </propertyList> | |
| 47 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Alkynes</title> | |
| 4 | <title xml:lang="de">Alkine</title> | |
| 5 | <title xml:lang="es">Alquinos</title> | |
| 6 | <title xml:lang="fr">Alcynes</title> | |
| 7 | <title xml:lang="nl">Alkynen</title> | |
| 8 | <title xml:lang="tw">Alkynes 炔類</title> | |
| 9 | <entry id="CS_acetylene"> | |
| 10 | <name xml:lang="en">Acetylene</name> | |
| 11 | <name xml:lang="de">Acetylen</name> | |
| 12 | <name xml:lang="fr">Acétylène</name> | |
| 13 | <name xml:lang="tw">Acetylene 乙炔</name> | |
| 14 | <filename>acetylene</filename> | |
| 15 | <synonym xml:lang="en">Ethyne</synonym> | |
| 16 | <synonym xml:lang="fr">Ethyne</synonym> | |
| 17 | <synonym xml:lang="tw">Ethyne 乙炔</synonym> | |
| 18 | <authors>Jerome Pansanel</authors> | |
| 19 | <date>2006-11-09</date> | |
| 20 | </entry> | |
| 21 | <entry id="CS_but-1-yne"> | |
| 22 | <name xml:lang="en">But-1-yne</name> | |
| 23 | <name xml:lang="de">But-1-yn</name> | |
| 24 | <name xml:lang="fr">But-1-yne</name> | |
| 25 | <name xml:lang="tw">But-1-yne 丁-1-炔</name> | |
| 26 | <filename>but-1-yne</filename> | |
| 27 | <synonym xml:lang="en">1-Butyne</synonym> | |
| 28 | <synonym xml:lang="de">1-Butin</synonym> | |
| 29 | <synonym xml:lang="fr">1-Butyne</synonym> | |
| 30 | <synonym xml:lang="tw">1-Butyne 1-丁炔</synonym> | |
| 31 | <authors>Jerome Pansanel</authors> | |
| 32 | <date>2006-11-09</date> | |
| 33 | </entry> | |
| 34 | <entry id="CS_but-2-yne"> | |
| 35 | <name xml:lang="en">But-2-yne</name> | |
| 36 | <name xml:lang="de">But-2-yn</name> | |
| 37 | <name xml:lang="fr">But-2-yne</name> | |
| 38 | <name xml:lang="tw">But-2-yne 丁-2-炔</name> | |
| 39 | <filename>but-2-yne</filename> | |
| 40 | <synonym xml:lang="en">2-Butyne</synonym> | |
| 41 | <synonym xml:lang="de">2-Butin</synonym> | |
| 42 | <synonym xml:lang="fr">2-Butyne</synonym> | |
| 43 | <synonym xml:lang="tw">2-Butyne 2-丁炔</synonym> | |
| 44 | <authors>Jerome Pansanel</authors> | |
| 45 | <date>2006-11-09</date> | |
| 46 | </entry> | |
| 47 | <entry id="CS_propyne"> | |
| 48 | <name xml:lang="en">Propyne</name> | |
| 49 | <name xml:lang="de">Propyn</name> | |
| 50 | <name xml:lang="fr">Propyne</name> | |
| 51 | <name xml:lang="tw">Propyne 丙炔</name> | |
| 52 | <filename>propyne</filename> | |
| 53 | <authors>Jerome Pansanel</authors> | |
| 54 | <date>2006-11-09</date> | |
| 55 | </entry> | |
| 56 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propyne"> | |
| 7 | <formula concise=" C 3 H 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H4/c1-3-2/h1H,2H3"/> | |
| 9 | <name convention="IUPAC">Propyne</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.479166" y3="-0.001224" z3="-0.113245"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.638781" y3="-0.004287" z3="-0.386990"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.915058" y3="0.002412" z3="0.216097"/> | |
| 14 | <atom id="a4" elementType="H" x3="-2.674224" y3="-0.007012" z3="-0.631428"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.063845" y3="0.271382" z3="1.270112"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.457897" y3="0.728104" z3="-0.403679"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.355372" y3="-0.989376" z3="0.049132"/> | |
| 18 | </atomArray> | |
| 19 | <bondArray> | |
| 20 | <bond atomRefs2="a1 a2" order="3"/> | |
| 21 | <bond atomRefs2="a1 a3" order="1"/> | |
| 22 | <bond atomRefs2="a2 a4" order="1"/> | |
| 23 | <bond atomRefs2="a3 a5" order="1"/> | |
| 24 | <bond atomRefs2="a3 a6" order="1"/> | |
| 25 | <bond atomRefs2="a3 a7" order="1"/> | |
| 26 | </bondArray> | |
| 27 | <propertyList> | |
| 28 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 29 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">40.0639</scalar> | |
| 30 | </property> | |
| 31 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 32 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">40.0313001</scalar> | |
| 33 | </property> | |
| 34 | <property dictRef="cml:mp" title="Melting point"> | |
| 35 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-102</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:bp" title="Boiling point"> | |
| 38 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-23</scalar> | |
| 39 | </property> | |
| 40 | </propertyList> | |
| 41 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-bromopyrrolidine-2_5-dione"> | |
| 7 | <formula concise=" C 4 H 4 N 1 O 2 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2"/> | |
| 9 | <name convention="IUPAC">1-Bromopyrrolidine-2,5-dione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.926356" y3="-0.762708" z3="0.033264"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.899500" y3="0.760566" z3="0.230476"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.544622" y3="1.177643" z3="0.018717"/> | |
| 14 | <atom id="a4" elementType="N" x3="-1.269175" y3="0.038377" z3="-0.473130"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.504130" y3="-1.162608" z3="-0.280163"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.099425" y3="2.236911" z3="0.189351"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.021022" y3="-2.249518" z3="-0.381936"/> | |
| 18 | <atom id="a8" elementType="Br" x3="-3.086014" y3="-0.022730" z3="-0.231503"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.291735" y3="-1.292276" z3="0.932839"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.246834" y3="1.055463" z3="1.238278"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.599235" y3="-1.063946" z3="-0.791438"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.560726" y3="1.284827" z3="-0.484756"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a2 a3" order="1"/> | |
| 26 | <bond atomRefs2="a3 a4" order="1"/> | |
| 27 | <bond atomRefs2="a4 a5" order="1"/> | |
| 28 | <bond atomRefs2="a5 a1" order="1"/> | |
| 29 | <bond atomRefs2="a3 a6" order="2"/> | |
| 30 | <bond atomRefs2="a5 a7" order="2"/> | |
| 31 | <bond atomRefs2="a4 a8" order="1"/> | |
| 32 | <bond atomRefs2="a1 a9" order="1"/> | |
| 33 | <bond atomRefs2="a2 a10" order="1"/> | |
| 34 | <bond atomRefs2="a2 a1" order="1"/> | |
| 35 | <bond atomRefs2="a1 a11" order="1"/> | |
| 36 | <bond atomRefs2="a2 a12" order="1"/> | |
| 37 | </bondArray> | |
| 38 | <propertyList> | |
| 39 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">177.9841</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">176.9425404</scalar> | |
| 44 | </property> | |
| 45 | <!-- decomposition --> | |
| 46 | <property dictRef="cml:bp" title="Boiling point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">173</scalar> | |
| 48 | </property> | |
| 49 | </propertyList> | |
| 50 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "amides") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_N_N-dimethylacetamide"> | |
| 7 | <formula concise=" C 4 H 9 N 1 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H9NO/c1-4(6)5(2)3/h1-3H3"/> | |
| 9 | <name convention="IUPAC">N,N-Dimethylacetamide</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.952660" y3="1.678521" z3="0.184199"/> | |
| 12 | <atom id="a2" elementType="N" x3="0.350710" y3="0.332022" z3="0.312264"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.187138" y3="-0.746162" z3="-0.258960"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.075534" y3="0.216952" z3="0.146596"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.690841" y3="-1.155689" z3="0.056185"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.743888" y3="1.239324" z3="0.156518"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.401789" y3="2.396420" z3="0.806162"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.952538" y3="2.046176" z3="-0.852138"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.990532" y3="1.644587" z3="0.541696"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.138826" y3="-0.788161" z3="-1.357277"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.868655" y3="-1.718951" z3="0.139527"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.235007" y3="-0.591910" z3="0.032087"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.377030" y3="-1.670785" z3="-0.862220"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.787884" y3="-1.100059" z3="0.044114"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.402678" y3="-1.782284" z3="0.911246"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a4" order="1"/> | |
| 31 | <bond atomRefs2="a4 a5" order="1"/> | |
| 32 | <bond atomRefs2="a4 a6" order="2"/> | |
| 33 | <bond atomRefs2="a1 a7" order="1"/> | |
| 34 | <bond atomRefs2="a1 a8" order="1"/> | |
| 35 | <bond atomRefs2="a1 a9" order="1"/> | |
| 36 | <bond atomRefs2="a3 a10" order="1"/> | |
| 37 | <bond atomRefs2="a3 a11" order="1"/> | |
| 38 | <bond atomRefs2="a3 a12" order="1"/> | |
| 39 | <bond atomRefs2="a5 a13" order="1"/> | |
| 40 | <bond atomRefs2="a5 a14" order="1"/> | |
| 41 | <bond atomRefs2="a5 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">87.1204</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">87.0684139</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-20</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">165</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_N_N-dimethylformamide"> | |
| 7 | <formula concise=" C 3 H 7 N 1 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H7NO/c1-4(2)3-5/h3H,1-2H3"/> | |
| 9 | <name convention="IUPAC">N,N-Dimethylformamide</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.328843" y3="1.433586" z3="0.534024"/> | |
| 12 | <atom id="a2" elementType="O" x3="-1.485235" y3="1.801487" z3="0.572670"/> | |
| 13 | <atom id="a3" elementType="N" x3="-0.015797" y3="0.053569" z3="0.333335"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.330166" y3="-0.233949" z3="-0.207488"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.066060" y3="-0.867326" z3="-0.148172"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.521314" y3="2.112449" z3="0.717089"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.073174" y3="0.447788" z3="0.227197"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.373108" y3="-0.142163" z3="-1.302931"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.612525" y3="-1.260847" z3="0.060544"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.742655" y3="-1.902085" z3="0.025710"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.274836" y3="-0.743559" z3="-1.220762"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.996862" y3="-0.698949" z3="0.408782"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="2"/> | |
| 26 | <bond atomRefs2="a1 a3" order="1"/> | |
| 27 | <bond atomRefs2="a1 a6" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a3 a5" order="1"/> | |
| 30 | <bond atomRefs2="a4 a7" order="1"/> | |
| 31 | <bond atomRefs2="a4 a8" order="1"/> | |
| 32 | <bond atomRefs2="a4 a9" order="1"/> | |
| 33 | <bond atomRefs2="a5 a10" order="1"/> | |
| 34 | <bond atomRefs2="a5 a11" order="1"/> | |
| 35 | <bond atomRefs2="a5 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">73.0938</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">73.0527638</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-61</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">153</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_acetamide"> | |
| 7 | <formula concise=" C 2 H 5 N 1 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)"/> | |
| 9 | <name convention="IUPAC">Acetamide</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.119876" y3="-0.113564" z3="-0.048934"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.221489" y3="0.537421" z3="0.153904"/> | |
| 13 | <atom id="a3" elementType="N" x3="-1.367026" y3="-0.236934" z3="-0.045703"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.395826" y3="1.705369" z3="0.483916"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.938133" y3="0.594584" z3="0.137095"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.231877" y3="-0.484570" z3="-1.076445"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.257953" y3="-0.963725" z3="0.632390"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.272053" y3="0.148085" z3="0.076222"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.291446" y3="-1.186666" z3="-0.312445"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="1"/> | |
| 23 | <bond atomRefs2="a2 a3" order="1"/> | |
| 24 | <bond atomRefs2="a2 a4" order="2"/> | |
| 25 | <bond atomRefs2="a1 a5" order="1"/> | |
| 26 | <bond atomRefs2="a1 a6" order="1"/> | |
| 27 | <bond atomRefs2="a1 a7" order="1"/> | |
| 28 | <bond atomRefs2="a3 a8" order="1"/> | |
| 29 | <bond atomRefs2="a3 a9" order="1"/> | |
| 30 | </bondArray> | |
| 31 | <propertyList> | |
| 32 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 33 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">59.0672</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 36 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">59.0371138</scalar> | |
| 37 | </property> | |
| 38 | <property dictRef="cml:mp" title="Melting point"> | |
| 39 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">80</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:bp" title="Boiling point"> | |
| 42 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">221</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethyl_carbamate"> | |
| 7 | <formula concise=" C 3 H 7 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)"/> | |
| 9 | <name convention="IUPAC">Ethyl carbamate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="0.554498" y3="2.438901" z3="0.725432"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.358261" y3="1.413016" z3="0.506545"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.274616" y3="0.287973" z3="0.059554"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.545062" y3="-0.852746" z3="-0.209012"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.388536" y3="-1.948537" z3="-0.685164"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.566624" y3="1.500159" z3="0.687953"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.523447" y3="2.317944" z3="0.563342"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.228677" y3="3.314297" z3="1.052462"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.298726" y3="-0.594665" z3="-0.976416"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.084951" y3="-1.145583" z3="0.710931"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.140996" y3="-2.208885" z3="0.070849"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.928061" y3="-1.664813" z3="-1.598367"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.185207" y3="-2.857062" z3="-0.908110"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a4 a5" order="1"/> | |
| 30 | <bond atomRefs2="a2 a6" order="2"/> | |
| 31 | <bond atomRefs2="a1 a7" order="1"/> | |
| 32 | <bond atomRefs2="a1 a8" order="1"/> | |
| 33 | <bond atomRefs2="a4 a9" order="1"/> | |
| 34 | <bond atomRefs2="a4 a10" order="1"/> | |
| 35 | <bond atomRefs2="a5 a11" order="1"/> | |
| 36 | <bond atomRefs2="a5 a12" order="1"/> | |
| 37 | <bond atomRefs2="a5 a13" order="1"/> | |
| 38 | </bondArray> | |
| 39 | <propertyList> | |
| 40 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">89.0932</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">89.0476785</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:mp" title="Melting point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">49</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:bp" title="Boiling point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">183</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Amides</title> | |
| 4 | <title xml:lang="de">Amide</title> | |
| 5 | <title xml:lang="es">Amidas</title> | |
| 6 | <title xml:lang="fr">Amides</title> | |
| 7 | <title xml:lang="nl">Amides</title> | |
| 8 | <title xml:lang="tw">Amides 醯胺</title> | |
| 9 | <entry id="CS_N_N-dimethylformamide"> | |
| 10 | <name xml:lang="en">N,N-Dimethylformamide</name> | |
| 11 | <name xml:lang="de">N,N-Dimethylformamid</name> | |
| 12 | <name xml:lang="fr">N,N-Diméthylformamide</name> | |
| 13 | <name xml:lang="tw">N,N-Dimethylformamide N,N-二甲基甲醯胺</name> | |
| 14 | <filename>N_N-dimethylformamide</filename> | |
| 15 | <synonym xml:lang="en">DMF</synonym> | |
| 16 | <synonym xml:lang="de">DMF</synonym> | |
| 17 | <synonym xml:lang="fr">DMF</synonym> | |
| 18 | <synonym xml:lang="tw">DMF 二甲基甲醯胺</synonym> | |
| 19 | <authors>Jerome Pansanel</authors> | |
| 20 | <date>2006-05-10</date> | |
| 21 | </entry> | |
| 22 | <entry id="CS_oxamide"> | |
| 23 | <name xml:lang="en">Oxamide</name> | |
| 24 | <name xml:lang="de">Oxamid</name> | |
| 25 | <name xml:lang="fr">Oxamide</name> | |
| 26 | <name xml:lang="tw">Oxamide 草醯胺</name> | |
| 27 | <filename>oxamide</filename> | |
| 28 | <authors>Jerome Pansanel</authors> | |
| 29 | <date>2006-07-31</date> | |
| 30 | </entry> | |
| 31 | <entry id="CS_1-bromopyrrolidine-2_5-dione"> | |
| 32 | <name xml:lang="en">1-Bromopyrrolidine-2,5-dione</name> | |
| 33 | <name xml:lang="fr">1-Bromopyrrolidine-2,5-dione</name> | |
| 34 | <name xml:lang="tw">1-Bromopyrrolidine-2,5-dione 1-溴吡咯烷-2,5-二酮</name> | |
| 35 | <filename>1-bromopyrrolidine-2_5-dione</filename> | |
| 36 | <authors>Jerome Pansanel</authors> | |
| 37 | <date>2006-07-31</date> | |
| 38 | </entry> | |
| 39 | <entry id="CS_acetamide"> | |
| 40 | <name xml:lang="en">Acetamide</name> | |
| 41 | <name xml:lang="fr">Acétamide</name> | |
| 42 | <name xml:lang="tw">Acetamide 乙醯胺</name> | |
| 43 | <filename>acetamide</filename> | |
| 44 | <authors>Jerome Pansanel</authors> | |
| 45 | <date>2006-11-09</date> | |
| 46 | </entry> | |
| 47 | <entry id="CS_ethyl_carbamate"> | |
| 48 | <name xml:lang="en">Ethyl carbamate</name> | |
| 49 | <name xml:lang="fr">Carbamate d'éthyle</name> | |
| 50 | <name xml:lang="tw">Ethyl carbamate 胺甲酸乙酯</name> | |
| 51 | <filename>ethyl_carbamate</filename> | |
| 52 | <synonym xml:lang="en">Urethane</synonym> | |
| 53 | <synonym xml:lang="fr">Uréthane</synonym> | |
| 54 | <synonym xml:lang="tw">Urethane 胺甲酸乙酯</synonym> | |
| 55 | <authors>Jerome Pansanel</authors> | |
| 56 | <date>2006-11-22</date> | |
| 57 | </entry> | |
| 58 | <entry id="CS_N_N-dimethylacetamide"> | |
| 59 | <name xml:lang="en">N,N-Dimethylacetamide</name> | |
| 60 | <name xml:lang="fr">N,N-Diméthylacétamide</name> | |
| 61 | <name xml:lang="tw">N,N-Dimethylacetamide N,N-二甲基乙醯胺</name> | |
| 62 | <filename>N_N-dimethylacetamide</filename> | |
| 63 | <authors>Jerome Pansanel</authors> | |
| 64 | <date>2006-11-22</date> | |
| 65 | </entry> | |
| 66 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_oxamide"> | |
| 7 | <formula concise=" C 2 H 4 N 2 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)"/> | |
| 9 | <name convention="IUPAC">Oxamide</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.726286" y3="0.048839" z3="0.226848"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.726176" y3="-0.048582" z3="-0.226628"/> | |
| 13 | <atom id="a3" elementType="N" x3="1.279336" y3="-1.035101" z3="0.882651"/> | |
| 14 | <atom id="a4" elementType="N" x3="-1.279381" y3="1.034940" z3="-0.882908"/> | |
| 15 | <atom id="a5" elementType="O" x3="1.433848" y3="1.037183" z3="0.042003"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.433599" y3="-1.036984" z3="-0.041771"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.748179" y3="-1.852551" z3="1.053977"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.220189" y3="-1.008748" z3="1.192449"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.220312" y3="1.008482" z3="-1.192352"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.748368" y3="1.852522" z3="-1.054268"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a1 a3" order="1"/> | |
| 25 | <bond atomRefs2="a2 a4" order="1"/> | |
| 26 | <bond atomRefs2="a2 a6" order="2"/> | |
| 27 | <bond atomRefs2="a5 a1" order="2"/> | |
| 28 | <bond atomRefs2="a3 a7" order="1"/> | |
| 29 | <bond atomRefs2="a3 a8" order="1"/> | |
| 30 | <bond atomRefs2="a4 a9" order="1"/> | |
| 31 | <bond atomRefs2="a4 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">88.0654</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">88.0272774</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 42 | </property> | |
| 43 | </propertyList> | |
| 44 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butan-1-amine"> | |
| 7 | <formula concise=" C 4 H 11 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H11N/c1-2-3-4-5/h2-5H2,1H3"/> | |
| 9 | <name convention="IUPAC">Butan-1-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.286119" y3="0.573190" z3="-0.081784"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.120750" y3="-0.385032" z3="0.018132"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.209255" y3="0.345517" z3="-0.081362"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.374483" y3="-0.632076" z3="0.020968"/> | |
| 15 | <atom id="a5" elementType="N" x3="-2.667259" y3="0.068943" z3="-0.142115"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.282210" y3="1.117446" z3="-1.035641"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.264566" y3="1.322771" z3="0.720565"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.174084" y3="-0.946535" z3="0.972262"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.191269" y3="-1.150220" z3="-0.780460"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.258676" y3="0.906833" z3="-1.036183"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.274562" y3="1.112343" z3="0.717644"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.308232" y3="-1.195786" z3="0.977811"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.309655" y3="-1.390351" z3="-0.785373"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.748733" y3="0.792280" z3="0.542052"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.412679" y3="-0.582712" z3="-0.016302"/> | |
| 26 | <atom id="a16" elementType="H" x3="3.244535" y3="0.043391" z3="-0.010213"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a1 a6" order="1"/> | |
| 34 | <bond atomRefs2="a1 a7" order="1"/> | |
| 35 | <bond atomRefs2="a2 a8" order="1"/> | |
| 36 | <bond atomRefs2="a2 a9" order="1"/> | |
| 37 | <bond atomRefs2="a3 a10" order="1"/> | |
| 38 | <bond atomRefs2="a3 a11" order="1"/> | |
| 39 | <bond atomRefs2="a4 a12" order="1"/> | |
| 40 | <bond atomRefs2="a4 a13" order="1"/> | |
| 41 | <bond atomRefs2="a5 a14" order="1"/> | |
| 42 | <bond atomRefs2="a5 a15" order="1"/> | |
| 43 | <bond atomRefs2="a1 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">73.1368</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">73.0891494</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-49</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:bp" title="Boiling point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">78</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_decan-1-amine"> | |
| 7 | <formula concise=" C 10 H 23 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3"/> | |
| 9 | <name convention="IUPAC">Decan-1-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.336134" y3="-0.233729" z3="0.042347"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.015362" y3="0.497651" z3="-0.065798"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.152742" y3="-0.459613" z3="0.035097"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.473531" y3="0.272332" z3="-0.069397"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.641351" y3="-0.686150" z3="0.025695"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.960471" y3="0.048674" z3="-0.074621"/> | |
| 17 | <atom id="a7" elementType="C" x3="-5.123078" y3="-0.938147" z3="0.018926"/> | |
| 18 | <atom id="a8" elementType="N" x3="-6.417626" y3="-0.314143" z3="-0.117625"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.407124" y3="-1.003707" z3="-0.770598"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.383964" y3="-0.781174" z3="1.020515"/> | |
| 21 | <atom id="a11" elementType="C" x3="3.504545" y3="0.722751" z3="-0.061568"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.968344" y3="1.046323" z3="-1.043336"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.943306" y3="1.266370" z3="0.748257"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.104181" y3="-1.010943" z3="1.011025"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.082111" y3="-1.226235" z3="-0.781051"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.520599" y3="0.826341" z3="-1.043943"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.545931" y3="1.036439" z3="0.748944"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.591200" y3="-1.244116" z3="0.997884"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.570451" y3="-1.446980" z3="-0.795952"/> | |
| 30 | <atom id="a20" elementType="H" x3="-4.010625" y3="0.605489" z3="-1.046763"/> | |
| 31 | <atom id="a21" elementType="H" x3="-4.032852" y3="0.806637" z3="0.748907"/> | |
| 32 | <atom id="a22" elementType="H" x3="-5.018502" y3="-1.508119" z3="0.991012"/> | |
| 33 | <atom id="a23" elementType="H" x3="-5.026952" y3="-1.692031" z3="-0.814451"/> | |
| 34 | <atom id="a24" elementType="H" x3="-6.508136" y3="0.468414" z3="0.499001"/> | |
| 35 | <atom id="a25" elementType="H" x3="-7.143527" y3="-0.973506" z3="0.079077"/> | |
| 36 | <atom id="a26" elementType="H" x3="3.433355" y3="1.493721" z3="0.750397"/> | |
| 37 | <atom id="a27" elementType="H" x3="3.457851" y3="1.268872" z3="-1.040500"/> | |
| 38 | <atom id="a28" elementType="C" x3="4.826047" y3="-0.007778" z3="0.048099"/> | |
| 39 | <atom id="a29" elementType="H" x3="4.870413" y3="-0.554585" z3="1.027003"/> | |
| 40 | <atom id="a30" elementType="C" x3="5.992588" y3="0.940349" z3="-0.055520"/> | |
| 41 | <atom id="a31" elementType="H" x3="4.894461" y3="-0.779542" z3="-0.763630"/> | |
| 42 | <atom id="a32" elementType="H" x3="5.954275" y3="1.703538" z3="0.759082"/> | |
| 43 | <atom id="a33" elementType="H" x3="5.980378" y3="1.474920" z3="-1.036114"/> | |
| 44 | <atom id="a34" elementType="H" x3="6.955721" y3="0.381676" z3="0.029600"/> | |
| 45 | </atomArray> | |
| 46 | <bondArray> | |
| 47 | <bond atomRefs2="a1 a2" order="1"/> | |
| 48 | <bond atomRefs2="a2 a3" order="1"/> | |
| 49 | <bond atomRefs2="a3 a4" order="1"/> | |
| 50 | <bond atomRefs2="a4 a5" order="1"/> | |
| 51 | <bond atomRefs2="a5 a6" order="1"/> | |
| 52 | <bond atomRefs2="a6 a7" order="1"/> | |
| 53 | <bond atomRefs2="a7 a8" order="1"/> | |
| 54 | <bond atomRefs2="a1 a9" order="1"/> | |
| 55 | <bond atomRefs2="a1 a10" order="1"/> | |
| 56 | <bond atomRefs2="a1 a11" order="1"/> | |
| 57 | <bond atomRefs2="a2 a12" order="1"/> | |
| 58 | <bond atomRefs2="a2 a13" order="1"/> | |
| 59 | <bond atomRefs2="a3 a14" order="1"/> | |
| 60 | <bond atomRefs2="a3 a15" order="1"/> | |
| 61 | <bond atomRefs2="a4 a16" order="1"/> | |
| 62 | <bond atomRefs2="a4 a17" order="1"/> | |
| 63 | <bond atomRefs2="a5 a18" order="1"/> | |
| 64 | <bond atomRefs2="a5 a19" order="1"/> | |
| 65 | <bond atomRefs2="a6 a20" order="1"/> | |
| 66 | <bond atomRefs2="a6 a21" order="1"/> | |
| 67 | <bond atomRefs2="a7 a22" order="1"/> | |
| 68 | <bond atomRefs2="a7 a23" order="1"/> | |
| 69 | <bond atomRefs2="a8 a24" order="1"/> | |
| 70 | <bond atomRefs2="a8 a25" order="1"/> | |
| 71 | <bond atomRefs2="a11 a26" order="1"/> | |
| 72 | <bond atomRefs2="a11 a27" order="1"/> | |
| 73 | <bond atomRefs2="a11 a28" order="1"/> | |
| 74 | <bond atomRefs2="a28 a29" order="1"/> | |
| 75 | <bond atomRefs2="a28 a30" order="1"/> | |
| 76 | <bond atomRefs2="a28 a31" order="1"/> | |
| 77 | <bond atomRefs2="a30 a32" order="1"/> | |
| 78 | <bond atomRefs2="a30 a33" order="1"/> | |
| 79 | <bond atomRefs2="a30 a34" order="1"/> | |
| 80 | </bondArray> | |
| 81 | <propertyList> | |
| 82 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 83 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">157.2963</scalar> | |
| 84 | </property> | |
| 85 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 86 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">157.1830497</scalar> | |
| 87 | </property> | |
| 88 | <property dictRef="cml:mp" title="Melting point"> | |
| 89 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">15</scalar> | |
| 90 | </property> | |
| 91 | <property dictRef="cml:bp" title="Boiling point"> | |
| 92 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">218</scalar> | |
| 93 | </property> | |
| 94 | </propertyList> | |
| 95 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_heptan-1-amine"> | |
| 7 | <formula concise=" C 7 H 17 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3"/> | |
| 9 | <name convention="IUPAC">Heptan-1-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="4.217184" y3="0.043468" z3="-0.034253"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.888840" y3="0.765546" z3="-0.047435"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.723912" y3="-0.211072" z3="-0.025395"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.389627" y3="0.516991" z3="-0.036307"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.773842" y3="-0.461154" z3="-0.015540"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.107924" y3="0.268274" z3="-0.023922"/> | |
| 17 | <atom id="a7" elementType="C" x3="-3.266186" y3="-0.722857" z3="-0.002657"/> | |
| 18 | <atom id="a8" elementType="N" x3="-4.564852" y3="-0.017794" z3="-0.076954"/> | |
| 19 | <atom id="a9" elementType="H" x3="4.328415" y3="-0.615787" z3="-0.905448"/> | |
| 20 | <atom id="a10" elementType="H" x3="4.330334" y3="-0.580528" z3="0.862319"/> | |
| 21 | <atom id="a11" elementType="H" x3="5.055773" y3="0.751222" z3="-0.049306"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.819548" y3="1.413991" z3="-0.943523"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.822118" y3="1.451225" z3="0.820711"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.793840" y3="-0.861655" z3="0.869656"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.789307" y3="-0.895743" z3="-0.894966"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.320739" y3="1.167673" z3="-0.931442"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.324807" y3="1.201424" z3="0.833630"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.702634" y3="-1.114256" z3="0.877779"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.709557" y3="-1.143231" z3="-0.887330"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.174895" y3="0.920554" z3="-0.918012"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.166614" y3="0.951890" z3="0.847901"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.182726" y3="-1.378257" z3="0.892425"/> | |
| 33 | <atom id="a23" elementType="H" x3="-3.208888" y3="-1.396824" z3="-0.881213"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.641429" y3="0.630947" z3="0.678825"/> | |
| 35 | <atom id="a25" elementType="H" x3="-5.304897" y3="-0.684046" z3="-0.009541"/> | |
| 36 | </atomArray> | |
| 37 | <bondArray> | |
| 38 | <bond atomRefs2="a1 a2" order="1"/> | |
| 39 | <bond atomRefs2="a2 a3" order="1"/> | |
| 40 | <bond atomRefs2="a3 a4" order="1"/> | |
| 41 | <bond atomRefs2="a4 a5" order="1"/> | |
| 42 | <bond atomRefs2="a5 a6" order="1"/> | |
| 43 | <bond atomRefs2="a6 a7" order="1"/> | |
| 44 | <bond atomRefs2="a7 a8" order="1"/> | |
| 45 | <bond atomRefs2="a1 a9" order="1"/> | |
| 46 | <bond atomRefs2="a1 a10" order="1"/> | |
| 47 | <bond atomRefs2="a1 a11" order="1"/> | |
| 48 | <bond atomRefs2="a2 a12" order="1"/> | |
| 49 | <bond atomRefs2="a2 a13" order="1"/> | |
| 50 | <bond atomRefs2="a3 a14" order="1"/> | |
| 51 | <bond atomRefs2="a3 a15" order="1"/> | |
| 52 | <bond atomRefs2="a4 a16" order="1"/> | |
| 53 | <bond atomRefs2="a4 a17" order="1"/> | |
| 54 | <bond atomRefs2="a5 a18" order="1"/> | |
| 55 | <bond atomRefs2="a5 a19" order="1"/> | |
| 56 | <bond atomRefs2="a6 a20" order="1"/> | |
| 57 | <bond atomRefs2="a6 a21" order="1"/> | |
| 58 | <bond atomRefs2="a7 a22" order="1"/> | |
| 59 | <bond atomRefs2="a7 a23" order="1"/> | |
| 60 | <bond atomRefs2="a8 a24" order="1"/> | |
| 61 | <bond atomRefs2="a8 a25" order="1"/> | |
| 62 | </bondArray> | |
| 63 | <propertyList> | |
| 64 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">115.2166</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 68 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">115.1360995</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:mp" title="Melting point"> | |
| 71 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">-21</scalar> | |
| 72 | </property> | |
| 73 | <property dictRef="cml:bp" title="Boiling point"> | |
| 74 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">155</scalar> | |
| 75 | </property> | |
| 76 | </propertyList> | |
| 77 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hexan-1-amine"> | |
| 7 | <formula concise=" C 6 H 15 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3"/> | |
| 9 | <name convention="IUPAC">Hexan-1-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.525263" y3="0.706863" z3="-0.072549"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.360036" y3="-0.250927" z3="0.031838"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.029665" y3="0.477441" z3="-0.073441"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.140518" y3="-0.487520" z3="0.027113"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.469227" y3="0.244802" z3="-0.073490"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.634800" y3="-0.732752" z3="0.027391"/> | |
| 17 | <atom id="a7" elementType="N" x3="-3.927023" y3="-0.030652" z3="-0.135059"/> | |
| 18 | <atom id="a8" elementType="H" x3="3.523858" y3="1.243365" z3="-1.030768"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.501033" y3="1.462835" z3="0.723668"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.410995" y3="-0.806117" z3="0.989656"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.431391" y3="-1.021472" z3="-0.761492"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.979549" y3="1.035123" z3="-1.030402"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.956830" y3="1.246528" z3="0.721874"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.086562" y3="-1.048985" z3="0.981817"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.068505" y3="-1.253249" z3="-0.771540"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.518379" y3="0.806224" z3="-1.028343"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.535854" y3="1.011310" z3="0.725818"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.569018" y3="-1.297721" z3="0.983502"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.569843" y3="-1.489952" z3="-0.779943"/> | |
| 30 | <atom id="a20" elementType="H" x3="-4.009736" y3="0.689264" z3="0.552552"/> | |
| 31 | <atom id="a21" elementType="H" x3="-4.672914" y3="-0.682673" z3="-0.014220"/> | |
| 32 | <atom id="a22" elementType="H" x3="4.483759" y3="0.178265" z3="0.006019"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a3 a4" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a5 a6" order="1"/> | |
| 40 | <bond atomRefs2="a6 a7" order="1"/> | |
| 41 | <bond atomRefs2="a1 a8" order="1"/> | |
| 42 | <bond atomRefs2="a1 a9" order="1"/> | |
| 43 | <bond atomRefs2="a2 a10" order="1"/> | |
| 44 | <bond atomRefs2="a2 a11" order="1"/> | |
| 45 | <bond atomRefs2="a3 a12" order="1"/> | |
| 46 | <bond atomRefs2="a3 a13" order="1"/> | |
| 47 | <bond atomRefs2="a4 a14" order="1"/> | |
| 48 | <bond atomRefs2="a4 a15" order="1"/> | |
| 49 | <bond atomRefs2="a5 a16" order="1"/> | |
| 50 | <bond atomRefs2="a5 a17" order="1"/> | |
| 51 | <bond atomRefs2="a6 a18" order="1"/> | |
| 52 | <bond atomRefs2="a6 a19" order="1"/> | |
| 53 | <bond atomRefs2="a7 a20" order="1"/> | |
| 54 | <bond atomRefs2="a7 a21" order="1"/> | |
| 55 | <bond atomRefs2="a1 a22" order="1"/> | |
| 56 | </bondArray> | |
| 57 | <propertyList> | |
| 58 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">101.1900</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">101.1204495</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:mp" title="Melting point"> | |
| 65 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-20</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:bp" title="Boiling point"> | |
| 68 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">131</scalar> | |
| 69 | </property> | |
| 70 | </propertyList> | |
| 71 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_nonan-1-amine"> | |
| 7 | <formula concise=" C 9 H 21 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H21N/c1-2-3-4-5-6-7-8-9-10/h2-10H2,1H3"/> | |
| 9 | <name convention="IUPAC">Nonan-1-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.969345" y3="-0.106243" z3="0.022113"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.638468" y3="0.621839" z3="-0.073149"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.470553" y3="-0.346526" z3="0.021183"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.860407" y3="0.382138" z3="-0.071116"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.028120" y3="-0.586821" z3="0.020543"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.359068" y3="0.143071" z3="-0.067540"/> | |
| 17 | <atom id="a7" elementType="C" x3="-4.521264" y3="-0.839389" z3="0.024530"/> | |
| 18 | <atom id="a8" elementType="N" x3="-5.816267" y3="-0.139660" z3="-0.125354"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.043513" y3="-0.867092" z3="-0.780888"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.024241" y3="-0.673274" z3="0.973275"/> | |
| 21 | <atom id="a11" elementType="C" x3="4.138835" y3="0.860713" z3="-0.071949"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.584273" y3="1.188360" z3="-1.024726"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.565045" y3="1.382960" z3="0.729791"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.526022" y3="-0.915124" z3="0.971454"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.542845" y3="-1.106062" z3="-0.783320"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.915202" y3="0.951671" z3="-1.020869"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.933262" y3="1.140702" z3="0.734312"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.970268" y3="-1.159829" z3="0.968146"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.956293" y3="-1.342427" z3="-0.787706"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.412504" y3="0.716015" z3="-1.015307"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.425815" y3="0.899533" z3="0.741294"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.450753" y3="-1.415935" z3="0.973358"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.456105" y3="-1.586233" z3="-0.792357"/> | |
| 34 | <atom id="a24" elementType="H" x3="-5.900497" y3="0.569580" z3="0.573070"/> | |
| 35 | <atom id="a25" elementType="H" x3="-6.559507" y3="-0.796228" z3="-0.013032"/> | |
| 36 | <atom id="a26" elementType="H" x3="4.064265" y3="1.621326" z3="0.730650"/> | |
| 37 | <atom id="a27" elementType="H" x3="4.083802" y3="1.426851" z3="-1.023105"/> | |
| 38 | <atom id="a28" elementType="C" x3="5.463514" y3="0.138024" z3="0.022822"/> | |
| 39 | <atom id="a29" elementType="H" x3="5.562285" y3="-0.404090" z3="0.972748"/> | |
| 40 | <atom id="a30" elementType="H" x3="6.305526" y3="0.838669" z3="-0.044120"/> | |
| 41 | <atom id="a31" elementType="H" x3="5.582801" y3="-0.596519" z3="-0.784752"/> | |
| 42 | </atomArray> | |
| 43 | <bondArray> | |
| 44 | <bond atomRefs2="a1 a2" order="1"/> | |
| 45 | <bond atomRefs2="a2 a3" order="1"/> | |
| 46 | <bond atomRefs2="a3 a4" order="1"/> | |
| 47 | <bond atomRefs2="a4 a5" order="1"/> | |
| 48 | <bond atomRefs2="a5 a6" order="1"/> | |
| 49 | <bond atomRefs2="a6 a7" order="1"/> | |
| 50 | <bond atomRefs2="a7 a8" order="1"/> | |
| 51 | <bond atomRefs2="a1 a9" order="1"/> | |
| 52 | <bond atomRefs2="a1 a10" order="1"/> | |
| 53 | <bond atomRefs2="a1 a11" order="1"/> | |
| 54 | <bond atomRefs2="a2 a12" order="1"/> | |
| 55 | <bond atomRefs2="a2 a13" order="1"/> | |
| 56 | <bond atomRefs2="a3 a14" order="1"/> | |
| 57 | <bond atomRefs2="a3 a15" order="1"/> | |
| 58 | <bond atomRefs2="a4 a16" order="1"/> | |
| 59 | <bond atomRefs2="a4 a17" order="1"/> | |
| 60 | <bond atomRefs2="a5 a18" order="1"/> | |
| 61 | <bond atomRefs2="a5 a19" order="1"/> | |
| 62 | <bond atomRefs2="a6 a20" order="1"/> | |
| 63 | <bond atomRefs2="a6 a21" order="1"/> | |
| 64 | <bond atomRefs2="a7 a22" order="1"/> | |
| 65 | <bond atomRefs2="a7 a23" order="1"/> | |
| 66 | <bond atomRefs2="a8 a24" order="1"/> | |
| 67 | <bond atomRefs2="a8 a25" order="1"/> | |
| 68 | <bond atomRefs2="a11 a26" order="1"/> | |
| 69 | <bond atomRefs2="a11 a27" order="1"/> | |
| 70 | <bond atomRefs2="a11 a28" order="1"/> | |
| 71 | <bond atomRefs2="a28 a29" order="1"/> | |
| 72 | <bond atomRefs2="a28 a30" order="1"/> | |
| 73 | <bond atomRefs2="a28 a31" order="1"/> | |
| 74 | </bondArray> | |
| 75 | <propertyList> | |
| 76 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 77 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">143.2697</scalar> | |
| 78 | </property> | |
| 79 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 80 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">143.1673997</scalar> | |
| 81 | </property> | |
| 82 | <property dictRef="cml:mp" title="Melting point"> | |
| 83 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-1</scalar> | |
| 84 | </property> | |
| 85 | <property dictRef="cml:bp" title="Boiling point"> | |
| 86 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">201</scalar> | |
| 87 | </property> | |
| 88 | </propertyList> | |
| 89 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_octan-1-amine"> | |
| 7 | <formula concise=" C 8 H 19 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3"/> | |
| 9 | <name convention="IUPAC">Octan-1-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.602962" y3="-0.139941" z3="0.030841"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.275757" y3="0.597454" z3="-0.048042"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.101570" y3="-0.365392" z3="0.019185"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.224660" y3="0.373777" z3="-0.055629"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.398603" y3="-0.589847" z3="0.009384"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.724660" y3="0.150629" z3="-0.062261"/> | |
| 17 | <atom id="a7" elementType="C" x3="-3.893563" y3="-0.825983" z3="0.003131"/> | |
| 18 | <atom id="a8" elementType="N" x3="-5.183544" y3="-0.114015" z3="-0.131934"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.671220" y3="-0.881246" z3="-0.790130"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.650954" y3="-0.730039" z3="0.967699"/> | |
| 21 | <atom id="a11" elementType="C" x3="4.772589" y3="0.815721" z3="-0.038023"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.227844" y3="1.188732" z3="-0.984699"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.206351" y3="1.338305" z3="0.773902"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.151970" y3="-0.959178" z3="0.954200"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.170234" y3="-1.103892" z3="-0.804967"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.274565" y3="0.968252" z3="-0.990239"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.293835" y3="1.111519" z3="0.769226"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.346058" y3="-1.187157" z3="0.942161"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.330112" y3="-1.325071" z3="-0.817725"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.772723" y3="0.747637" z3="-0.995326"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.787817" y3="0.886796" z3="0.765336"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.829001" y3="-1.426405" z3="0.937473"/> | |
| 33 | <atom id="a23" elementType="H" x3="-3.831819" y3="-1.552776" z3="-0.831929"/> | |
| 34 | <atom id="a24" elementType="H" x3="-5.263141" y3="0.580413" z3="0.581763"/> | |
| 35 | <atom id="a25" elementType="H" x3="-5.931507" y3="-0.767558" z3="-0.034291"/> | |
| 36 | <atom id="a26" elementType="H" x3="4.751552" y3="1.541892" z3="0.785531"/> | |
| 37 | <atom id="a27" elementType="H" x3="4.773982" y3="1.387175" z3="-0.975793"/> | |
| 38 | <atom id="a28" elementType="H" x3="5.728624" y3="0.280198" z3="0.021158"/> | |
| 39 | </atomArray> | |
| 40 | <bondArray> | |
| 41 | <bond atomRefs2="a1 a2" order="1"/> | |
| 42 | <bond atomRefs2="a2 a3" order="1"/> | |
| 43 | <bond atomRefs2="a3 a4" order="1"/> | |
| 44 | <bond atomRefs2="a4 a5" order="1"/> | |
| 45 | <bond atomRefs2="a5 a6" order="1"/> | |
| 46 | <bond atomRefs2="a6 a7" order="1"/> | |
| 47 | <bond atomRefs2="a7 a8" order="1"/> | |
| 48 | <bond atomRefs2="a1 a9" order="1"/> | |
| 49 | <bond atomRefs2="a1 a10" order="1"/> | |
| 50 | <bond atomRefs2="a1 a11" order="1"/> | |
| 51 | <bond atomRefs2="a2 a12" order="1"/> | |
| 52 | <bond atomRefs2="a2 a13" order="1"/> | |
| 53 | <bond atomRefs2="a3 a14" order="1"/> | |
| 54 | <bond atomRefs2="a3 a15" order="1"/> | |
| 55 | <bond atomRefs2="a4 a16" order="1"/> | |
| 56 | <bond atomRefs2="a4 a17" order="1"/> | |
| 57 | <bond atomRefs2="a5 a18" order="1"/> | |
| 58 | <bond atomRefs2="a5 a19" order="1"/> | |
| 59 | <bond atomRefs2="a6 a20" order="1"/> | |
| 60 | <bond atomRefs2="a6 a21" order="1"/> | |
| 61 | <bond atomRefs2="a7 a22" order="1"/> | |
| 62 | <bond atomRefs2="a7 a23" order="1"/> | |
| 63 | <bond atomRefs2="a8 a24" order="1"/> | |
| 64 | <bond atomRefs2="a8 a25" order="1"/> | |
| 65 | <bond atomRefs2="a11 a26" order="1"/> | |
| 66 | <bond atomRefs2="a11 a27" order="1"/> | |
| 67 | <bond atomRefs2="a11 a28" order="1"/> | |
| 68 | </bondArray> | |
| 69 | <propertyList> | |
| 70 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 71 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">129.2432</scalar> | |
| 72 | </property> | |
| 73 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 74 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">129.1517496</scalar> | |
| 75 | </property> | |
| 76 | <property dictRef="cml:mp" title="Melting point"> | |
| 77 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-4</scalar> | |
| 78 | </property> | |
| 79 | <property dictRef="cml:bp" title="Boiling point"> | |
| 80 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">176</scalar> | |
| 81 | </property> | |
| 82 | </propertyList> | |
| 83 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentan-1-amine"> | |
| 7 | <formula concise=" C 5 H 13 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3"/> | |
| 9 | <name convention="IUPAC">Pentan-1-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.972661" y3="-0.089555" z3="0.012783"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.650918" y3="0.637552" z3="-0.089542"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.477783" y3="-0.324334" z3="0.010723"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.850168" y3="0.409093" z3="-0.090163"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.016118" y3="-0.568060" z3="0.010418"/> | |
| 16 | <atom id="a6" elementType="N" x3="-3.308403" y3="0.133923" z3="-0.151975"/> | |
| 17 | <atom id="a7" elementType="H" x3="3.068572" y3="-0.623633" z3="0.967552"/> | |
| 18 | <atom id="a8" elementType="H" x3="3.089655" y3="-0.831713" z3="-0.788148"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.599154" y3="1.196070" z3="-1.045385"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.578438" y3="1.405021" z3="0.706732"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.531649" y3="-0.885680" z3="0.965452"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.549721" y3="-1.090244" z3="-0.787684"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.898745" y3="0.970643" z3="-1.044959"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.916488" y3="1.175567" z3="0.709186"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.950476" y3="-1.133186" z3="0.966461"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.951030" y3="-1.325169" z3="-0.797018"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.390576" y3="0.854709" z3="0.534804"/> | |
| 28 | <atom id="a18" elementType="H" x3="-4.054029" y3="-0.518128" z3="-0.029548"/> | |
| 29 | <atom id="a19" elementType="H" x3="3.817483" y3="0.607123" z3="-0.059690"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="1"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="1"/> | |
| 37 | <bond atomRefs2="a1 a7" order="1"/> | |
| 38 | <bond atomRefs2="a1 a8" order="1"/> | |
| 39 | <bond atomRefs2="a2 a9" order="1"/> | |
| 40 | <bond atomRefs2="a2 a10" order="1"/> | |
| 41 | <bond atomRefs2="a3 a11" order="1"/> | |
| 42 | <bond atomRefs2="a3 a12" order="1"/> | |
| 43 | <bond atomRefs2="a4 a13" order="1"/> | |
| 44 | <bond atomRefs2="a4 a14" order="1"/> | |
| 45 | <bond atomRefs2="a5 a15" order="1"/> | |
| 46 | <bond atomRefs2="a5 a16" order="1"/> | |
| 47 | <bond atomRefs2="a6 a17" order="1"/> | |
| 48 | <bond atomRefs2="a6 a18" order="1"/> | |
| 49 | <bond atomRefs2="a1 a19" order="1"/> | |
| 50 | </bondArray> | |
| 51 | <propertyList> | |
| 52 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">87.1634</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">87.1047994</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:mp" title="Melting point"> | |
| 59 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">-52</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:bp" title="Boiling point"> | |
| 62 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">104</scalar> | |
| 63 | </property> | |
| 64 | </propertyList> | |
| 65 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propan-1-amine"> | |
| 7 | <formula concise=" C 3 H 9 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H9N/c1-2-3-4/h2-4H2,1H3"/> | |
| 9 | <name convention="IUPAC">Propan-1-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.732855" y3="-0.180353" z3="-0.007891"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.412536" y3="0.550382" z3="-0.106895"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.757115" y3="-0.422870" z3="-0.007866"/> | |
| 14 | <atom id="a4" elementType="N" x3="-2.047585" y3="0.282866" z3="-0.167635"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.829493" y3="-0.719420" z3="0.944120"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.849177" y3="-0.918288" z3="-0.812848"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.364057" y3="1.112940" z3="-1.060507"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.346903" y3="1.315299" z3="0.693292"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.691434" y3="-0.990429" z3="0.946664"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.693800" y3="-1.178225" z3="-0.816978"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.128495" y3="1.000135" z3="0.522946"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.795027" y3="-0.367857" z3="-0.049218"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.578436" y3="0.515821" z3="-0.077183"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a1 a5" order="1"/> | |
| 30 | <bond atomRefs2="a1 a6" order="1"/> | |
| 31 | <bond atomRefs2="a2 a7" order="1"/> | |
| 32 | <bond atomRefs2="a2 a8" order="1"/> | |
| 33 | <bond atomRefs2="a3 a9" order="1"/> | |
| 34 | <bond atomRefs2="a3 a10" order="1"/> | |
| 35 | <bond atomRefs2="a4 a11" order="1"/> | |
| 36 | <bond atomRefs2="a4 a12" order="1"/> | |
| 37 | <bond atomRefs2="a1 a13" order="1"/> | |
| 38 | </bondArray> | |
| 39 | <propertyList> | |
| 40 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">59.1103</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">59.0734993</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:mp" title="Melting point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-83</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:bp" title="Boiling point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">48</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1H-azepine"> | |
| 7 | <formula concise=" C 6 H 7 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H7N/c1-2-4-6-7-5-3-1/h1-7H"/> | |
| 9 | <name convention="IUPAC">1H-Azepine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="0.606076" y3="1.374409" z3="0.472502"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.518004" y3="0.401524" z3="-0.068396"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.266890" y3="-0.911535" z3="-0.163279"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.033536" y3="-1.583522" z3="0.197923"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.191413" y3="-1.043648" z3="0.198381"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.527532" y3="0.320295" z3="-0.162233"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.727763" y3="1.391419" z3="-0.067364"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.507860" y3="0.792319" z3="-0.344259"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.061093" y3="-1.568233" z3="-0.540190"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.152555" y3="-2.638192" z3="0.477859"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.050058" y3="-1.667300" z3="0.478631"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.548417" y3="0.463801" z3="-0.538264"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.107381" y3="2.385826" z3="-0.342453"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.006550" y3="2.282836" z3="0.401141"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="2"/> | |
| 29 | <bond atomRefs2="a3 a4" order="1"/> | |
| 30 | <bond atomRefs2="a4 a5" order="2"/> | |
| 31 | <bond atomRefs2="a5 a6" order="1"/> | |
| 32 | <bond atomRefs2="a6 a7" order="2"/> | |
| 33 | <bond atomRefs2="a7 a1" order="1"/> | |
| 34 | <bond atomRefs2="a2 a8" order="1"/> | |
| 35 | <bond atomRefs2="a3 a9" order="1"/> | |
| 36 | <bond atomRefs2="a4 a10" order="1"/> | |
| 37 | <bond atomRefs2="a5 a11" order="1"/> | |
| 38 | <bond atomRefs2="a6 a12" order="1"/> | |
| 39 | <bond atomRefs2="a7 a13" order="1"/> | |
| 40 | <bond atomRefs2="a1 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">93.1265</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">93.0578492</scalar> | |
| 48 | </property> | |
| 49 | </propertyList> | |
| 50 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1R_2S-cyclohexane-1_2-diamine"> | |
| 7 | <formula concise=" C 6 H 14 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+"/> | |
| 9 | <name convention="IUPAC">(1R,2S)-Cyclohexane-1,2-diamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.039877" y3="1.337350" z3="1.214001"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.135673" y3="0.736650" z3="0.460727"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.911432" y3="-0.764568" z3="0.226147"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.396775" y3="-1.021394" z3="-0.555927"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.568324" y3="-0.378381" z3="0.203192"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.348421" y3="1.100999" z3="0.477752"/> | |
| 17 | <atom id="a7" elementType="N" x3="2.061909" y3="-1.453507" z3="-0.407520"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.120080" y3="2.422775" z3="1.362099"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.097498" y3="0.899413" z3="2.230907"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.066480" y3="0.898342" z3="1.041182"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.289823" y3="1.272919" z3="-0.497671"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.798410" y3="-1.255696" z3="1.226882"/> | |
| 23 | <atom id="a13" elementType="N" x3="-0.294189" y3="-0.583901" z3="-1.970824"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.513688" y3="-0.521095" z3="-0.357514"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.708806" y3="-0.914433" z3="1.163265"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.193008" y3="1.499276" z3="1.073208"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.358462" y3="1.677743" z3="-0.469344"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.904979" y3="-1.151946" z3="0.036004"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.113032" y3="-1.239357" z3="-1.381608"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.566698" y3="-2.126723" z3="-0.601939"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.186643" y3="0.409191" z3="-2.020672"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.129430" y3="-0.843657" z3="-2.452347"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a3 a4" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a6 a1" order="1"/> | |
| 40 | <bond atomRefs2="a5 a4" order="1"/> | |
| 41 | <bond atomRefs2="a3 a7" order="1"/> | |
| 42 | <bond atomRefs2="a1 a8" order="1"/> | |
| 43 | <bond atomRefs2="a1 a9" order="1"/> | |
| 44 | <bond atomRefs2="a2 a10" order="1"/> | |
| 45 | <bond atomRefs2="a2 a11" order="1"/> | |
| 46 | <bond atomRefs2="a3 a12" order="1"/> | |
| 47 | <bond atomRefs2="a4 a13" order="1"/> | |
| 48 | <bond atomRefs2="a5 a14" order="1"/> | |
| 49 | <bond atomRefs2="a5 a15" order="1"/> | |
| 50 | <bond atomRefs2="a6 a16" order="1"/> | |
| 51 | <bond atomRefs2="a6 a17" order="1"/> | |
| 52 | <bond atomRefs2="a7 a18" order="1"/> | |
| 53 | <bond atomRefs2="a7 a19" order="1"/> | |
| 54 | <bond atomRefs2="a4 a20" order="1"/> | |
| 55 | <bond atomRefs2="a13 a21" order="1"/> | |
| 56 | <bond atomRefs2="a13 a22" order="1"/> | |
| 57 | </bondArray> | |
| 58 | <propertyList> | |
| 59 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.1888</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1156985</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1S_2S-cyclohexane-1_2-diamine"> | |
| 7 | <formula concise=" C 6 H 14 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(1S,2S)-Cyclohexane-1,2-diamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.015124" y3="1.589682" z3="1.044234"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.160597" y3="0.966222" z3="0.312651"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.946074" y3="-0.542644" z3="0.106170"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.355697" y3="-0.764736" z3="-0.699595"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.534822" y3="-0.137564" z3="0.063117"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.311052" y3="1.347435" z3="0.288990"/> | |
| 17 | <atom id="a7" elementType="N" x3="2.107084" y3="-1.201330" z3="-0.542735"/> | |
| 18 | <atom id="a8" elementType="N" x3="-0.570525" y3="-2.201867" z3="-1.001958"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.152169" y3="2.676217" z3="1.174178"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.089285" y3="1.170591" z3="2.067740"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.091424" y3="1.147037" z3="0.886747"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.305964" y3="1.470101" z3="-0.664839"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.848545" y3="-1.031619" z3="1.109047"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.264763" y3="-0.261376" z3="-1.695976"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.478919" y3="-0.288145" z3="-0.497786"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.677285" y3="-0.649363" z3="1.036886"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.163700" y3="1.778500" z3="0.848107"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.287656" y3="1.878725" z3="-0.683600"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.949704" y3="-0.876210" z3="-0.115926"/> | |
| 30 | <atom id="a20" elementType="H" x3="2.129003" y3="-0.985317" z3="-1.517487"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.502261" y3="-2.330892" z3="-1.338116"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.439475" y3="-2.753448" z3="-0.179849"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a3 a4" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a6 a1" order="1"/> | |
| 40 | <bond atomRefs2="a5 a4" order="1"/> | |
| 41 | <bond atomRefs2="a3 a7" order="1"/> | |
| 42 | <bond atomRefs2="a4 a8" order="1"/> | |
| 43 | <bond atomRefs2="a1 a9" order="1"/> | |
| 44 | <bond atomRefs2="a1 a10" order="1"/> | |
| 45 | <bond atomRefs2="a2 a11" order="1"/> | |
| 46 | <bond atomRefs2="a2 a12" order="1"/> | |
| 47 | <bond atomRefs2="a3 a13" order="1"/> | |
| 48 | <bond atomRefs2="a4 a14" order="1"/> | |
| 49 | <bond atomRefs2="a5 a15" order="1"/> | |
| 50 | <bond atomRefs2="a5 a16" order="1"/> | |
| 51 | <bond atomRefs2="a6 a17" order="1"/> | |
| 52 | <bond atomRefs2="a6 a18" order="1"/> | |
| 53 | <bond atomRefs2="a7 a19" order="1"/> | |
| 54 | <bond atomRefs2="a7 a20" order="1"/> | |
| 55 | <bond atomRefs2="a8 a21" order="1"/> | |
| 56 | <bond atomRefs2="a8 a22" order="1"/> | |
| 57 | </bondArray> | |
| 58 | <propertyList> | |
| 59 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.1888</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1156985</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:mp" title="Melting point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">42</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentane-1_5-diamine"> | |
| 7 | <formula concise=" C 5 H 14 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2"/> | |
| 9 | <name convention="IUPAC">Pentane-1,5-diamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.539436" y3="-0.136082" z3="-0.022400"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.196425" y3="0.583230" z3="0.037546"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.050061" y3="-0.415656" z3="0.046824"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.295123" y3="0.290953" z3="0.104514"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.436553" y3="-0.719816" z3="0.112277"/> | |
| 16 | <atom id="a6" elementType="N" x3="3.657855" y3="0.830647" z3="0.037673"/> | |
| 17 | <atom id="a7" elementType="N" x3="-3.743347" y3="-0.037343" z3="0.236745"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.578161" y3="-0.783503" z3="-0.926309"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.647693" y3="-0.817023" z3="0.845950"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.086841" y3="1.271562" z3="-0.825595"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.142939" y3="1.226356" z3="0.939221"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.153872" y3="-1.102623" z3="0.910983"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.101590" y3="-1.061334" z3="-0.853356"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.393862" y3="0.980108" z3="-0.759279"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.343876" y3="0.935114" z3="1.005720"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.338276" y3="-1.401056" z3="0.981572"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.372333" y3="-1.365146" z3="-0.791673"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.579084" y3="1.486208" z3="-0.711905"/> | |
| 29 | <atom id="a19" elementType="H" x3="4.522053" y3="0.339104" z3="-0.049677"/> | |
| 30 | <atom id="a20" elementType="H" x3="-4.474007" y3="-0.715863" z3="0.194545"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.858630" y3="0.612165" z3="-0.513376"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a1 a6" order="1"/> | |
| 39 | <bond atomRefs2="a5 a7" order="1"/> | |
| 40 | <bond atomRefs2="a1 a8" order="1"/> | |
| 41 | <bond atomRefs2="a1 a9" order="1"/> | |
| 42 | <bond atomRefs2="a2 a10" order="1"/> | |
| 43 | <bond atomRefs2="a2 a11" order="1"/> | |
| 44 | <bond atomRefs2="a3 a12" order="1"/> | |
| 45 | <bond atomRefs2="a3 a13" order="1"/> | |
| 46 | <bond atomRefs2="a4 a14" order="1"/> | |
| 47 | <bond atomRefs2="a4 a15" order="1"/> | |
| 48 | <bond atomRefs2="a5 a16" order="1"/> | |
| 49 | <bond atomRefs2="a5 a17" order="1"/> | |
| 50 | <bond atomRefs2="a6 a18" order="1"/> | |
| 51 | <bond atomRefs2="a6 a19" order="1"/> | |
| 52 | <bond atomRefs2="a7 a20" order="1"/> | |
| 53 | <bond atomRefs2="a7 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1781</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.1156985</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">9</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:bp" title="Boiling point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">179</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propan-2-amine"> | |
| 7 | <formula concise=" C 3 H 9 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Propan-2-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="1.488198" y3="-0.560856" z3="0.130248"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.019822" y3="-0.374736" z3="0.257934"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.924864" y3="-0.352492" z3="1.003834"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.848057" y3="0.056105" z3="-0.568583"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.318873" y3="-1.153371" z3="0.985238"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.653635" y3="-0.628099" z3="-1.084529"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.367757" y3="1.001862" z3="0.790764"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.746153" y3="-0.580098" z3="-0.985598"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.362125" y3="0.115597" z3="-1.839451"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.403100" y3="-1.619115" z3="-1.485112"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.079870" y3="1.202447" z3="1.773591"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.456313" y3="1.084080" z3="0.907340"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.052853" y3="1.808676" z3="0.114323"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a1 a3" order="1"/> | |
| 28 | <bond atomRefs2="a1 a4" order="1"/> | |
| 29 | <bond atomRefs2="a2 a5" order="1"/> | |
| 30 | <bond atomRefs2="a2 a6" order="1"/> | |
| 31 | <bond atomRefs2="a2 a7" order="1"/> | |
| 32 | <bond atomRefs2="a6 a8" order="1"/> | |
| 33 | <bond atomRefs2="a6 a9" order="1"/> | |
| 34 | <bond atomRefs2="a6 a10" order="1"/> | |
| 35 | <bond atomRefs2="a7 a11" order="1"/> | |
| 36 | <bond atomRefs2="a7 a12" order="1"/> | |
| 37 | <bond atomRefs2="a7 a13" order="1"/> | |
| 38 | </bondArray> | |
| 39 | <propertyList> | |
| 40 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">59.1103</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">59.0734993</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:mp" title="Melting point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">-99</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:bp" title="Boiling point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">33</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "amines") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_N_N_N2_N2-tetramethylethane-1_2-diamine"> | |
| 7 | <formula concise=" C 6 H 16 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3"/> | |
| 9 | <name convention="IUPAC">N,N,N',N'-Tetramethylethane-1,2-diamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.760890" y3="-0.010468" z3="0.167188"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.757798" y3="0.016359" z3="-0.178114"/> | |
| 13 | <atom id="a3" elementType="N" x3="-1.370426" y3="1.255724" z3="0.335615"/> | |
| 14 | <atom id="a4" elementType="N" x3="1.367877" y3="-1.262356" z3="-0.322100"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.776190" y3="-2.234936" z3="0.692306"/> | |
| 16 | <atom id="a6" elementType="C" x3="2.240649" y3="-1.156595" z3="-1.492011"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.288559" y3="1.114933" z3="1.466510"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.731164" y3="2.270478" z3="-0.655249"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.901679" y3="0.093439" z3="1.271385"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.269011" y3="0.879302" z3="-0.280486"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.261863" y3="-0.883529" z3="0.253127"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.898501" y3="-0.068122" z3="-1.284173"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.956733" y3="-2.395494" z3="1.429050"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.688176" y3="-1.928021" z3="1.260886"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.750683" y3="-0.554260" z3="-2.290199"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.440124" y3="-2.167450" z3="-1.915486"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.495328" y3="2.111075" z3="1.920313"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.834659" y3="0.477874" z3="2.259106"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.886835" y3="2.444299" z3="-1.360141"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.946658" y3="3.240243" z3="-0.151097"/> | |
| 31 | <atom id="a21" elementType="H" x3="1.991623" y3="-3.219163" z3="0.217157"/> | |
| 32 | <atom id="a22" elementType="H" x3="3.228278" y3="-0.683434" z3="-1.268608"/> | |
| 33 | <atom id="a23" elementType="H" x3="-3.270991" y3="0.660808" z3="1.187856"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.629130" y3="1.999296" z3="-1.262836"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a1 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a4 a6" order="1"/> | |
| 42 | <bond atomRefs2="a3 a7" order="1"/> | |
| 43 | <bond atomRefs2="a3 a8" order="1"/> | |
| 44 | <bond atomRefs2="a1 a9" order="1"/> | |
| 45 | <bond atomRefs2="a1 a10" order="1"/> | |
| 46 | <bond atomRefs2="a2 a11" order="1"/> | |
| 47 | <bond atomRefs2="a2 a12" order="1"/> | |
| 48 | <bond atomRefs2="a5 a13" order="1"/> | |
| 49 | <bond atomRefs2="a5 a14" order="1"/> | |
| 50 | <bond atomRefs2="a6 a15" order="1"/> | |
| 51 | <bond atomRefs2="a6 a16" order="1"/> | |
| 52 | <bond atomRefs2="a7 a17" order="1"/> | |
| 53 | <bond atomRefs2="a7 a18" order="1"/> | |
| 54 | <bond atomRefs2="a8 a19" order="1"/> | |
| 55 | <bond atomRefs2="a8 a20" order="1"/> | |
| 56 | <bond atomRefs2="a5 a21" order="1"/> | |
| 57 | <bond atomRefs2="a6 a22" order="1"/> | |
| 58 | <bond atomRefs2="a7 a23" order="1"/> | |
| 59 | <bond atomRefs2="a8 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.2046</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.1313485</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:mp" title="Melting point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-55</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:bp" title="Boiling point"> | |
| 72 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">121</scalar> | |
| 73 | </property> | |
| 74 | </propertyList> | |
| 75 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-butan-2-amine"> | |
| 7 | <formula concise=" C 4 H 11 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/t4-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-Butan-2-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.842709" y3="0.542419" z3="0.227126"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.569182" y3="-0.293376" z3="0.171245"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.655379" y3="0.627128" z3="0.049913"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.957408" y3="-0.086010" z3="0.337339"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.739300" y3="-0.088023" z3="0.293420"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.840905" y3="1.201123" z3="1.105874"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.954558" y3="1.181864" z3="-0.659618"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.484273" y3="-0.887587" z3="1.115033"/> | |
| 19 | <atom id="a9" elementType="N" x3="0.681427" y3="-1.290508" z3="-0.923457"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.688468" y3="1.091638" z3="-0.956717"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.539653" y3="1.472037" z3="0.758278"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.168089" y3="-0.880904" z3="-0.391203"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.804432" y3="0.611688" z3="0.304531"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.954879" y3="-0.550095" z3="1.332947"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.814103" y3="-0.821397" z3="-1.795842"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.158149" y3="-1.829999" z3="-0.968869"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a1 a5" order="1"/> | |
| 33 | <bond atomRefs2="a1 a6" order="1"/> | |
| 34 | <bond atomRefs2="a1 a7" order="1"/> | |
| 35 | <bond atomRefs2="a2 a8" order="1"/> | |
| 36 | <bond atomRefs2="a2 a9" order="1"/> | |
| 37 | <bond atomRefs2="a3 a10" order="1"/> | |
| 38 | <bond atomRefs2="a3 a11" order="1"/> | |
| 39 | <bond atomRefs2="a4 a12" order="1"/> | |
| 40 | <bond atomRefs2="a4 a13" order="1"/> | |
| 41 | <bond atomRefs2="a4 a14" order="1"/> | |
| 42 | <bond atomRefs2="a9 a15" order="1"/> | |
| 43 | <bond atomRefs2="a9 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">73.1368</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">73.0891494</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-104</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:bp" title="Boiling point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">63</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohexanamine"> | |
| 7 | <formula concise=" C 6 H 13 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2"/> | |
| 9 | <name convention="IUPAC">Cyclohexanamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.063091" y3="1.235056" z3="1.143684"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.287487" y3="0.673817" z3="0.439621"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.136758" y3="-0.818349" z3="0.192814"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.136456" y3="-1.163094" z3="-0.593542"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.363521" y3="-0.533452" z3="0.074846"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.197930" y3="0.954501" z3="0.343080"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.180423" y3="2.324517" z3="1.300329"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.025420" y3="0.791521" z3="2.155553"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.194281" y3="0.863833" z3="1.046028"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.452168" y3="1.209249" z3="-0.517212"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.106078" y3="-1.349335" z3="1.165363"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.266745" y3="-0.705875" z3="-0.543046"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.548085" y3="-1.060020" z3="1.032947"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.083612" y3="1.333859" z3="0.889131"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.174133" y3="1.521288" z3="-0.609590"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.033056" y3="-1.207734" z3="-0.330282"/> | |
| 27 | <atom id="a17" elementType="N" x3="-0.077713" y3="-0.806719" z3="-2.033364"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.263557" y3="-2.274560" z3="-0.583900"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.761745" y3="-1.175615" z3="-2.429617"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.077916" y3="0.187109" z3="-2.142844"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="1"/> | |
| 37 | <bond atomRefs2="a6 a1" order="1"/> | |
| 38 | <bond atomRefs2="a5 a4" order="1"/> | |
| 39 | <bond atomRefs2="a1 a7" order="1"/> | |
| 40 | <bond atomRefs2="a1 a8" order="1"/> | |
| 41 | <bond atomRefs2="a2 a9" order="1"/> | |
| 42 | <bond atomRefs2="a2 a10" order="1"/> | |
| 43 | <bond atomRefs2="a3 a11" order="1"/> | |
| 44 | <bond atomRefs2="a5 a12" order="1"/> | |
| 45 | <bond atomRefs2="a5 a13" order="1"/> | |
| 46 | <bond atomRefs2="a6 a14" order="1"/> | |
| 47 | <bond atomRefs2="a6 a15" order="1"/> | |
| 48 | <bond atomRefs2="a3 a16" order="1"/> | |
| 49 | <bond atomRefs2="a4 a17" order="1"/> | |
| 50 | <bond atomRefs2="a4 a18" order="1"/> | |
| 51 | <bond atomRefs2="a17 a19" order="1"/> | |
| 52 | <bond atomRefs2="a17 a20" order="1"/> | |
| 53 | </bondArray> | |
| 54 | <propertyList> | |
| 55 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">99.1741</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">99.1047994</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:mp" title="Melting point"> | |
| 62 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-18</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:bp" title="Boiling point"> | |
| 65 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">134</scalar> | |
| 66 | </property> | |
| 67 | </propertyList> | |
| 68 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclopentanamine"> | |
| 7 | <formula concise=" C 5 H 11 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2"/> | |
| 9 | <name convention="IUPAC">Cyclopentanamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.805482" y3="0.983574" z3="0.750243"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.147350" y3="-0.427817" z3="0.279964"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.125904" y3="-1.019453" z3="-0.352284"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.281159" y3="-0.204407" z3="0.245088"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.704835" y3="1.159278" z3="0.609362"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.131088" y3="1.139991" z3="1.795181"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.347998" y3="1.744230" z3="0.158689"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.468752" y3="-1.053397" z3="1.133750"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.142800" y3="-0.118644" z3="-0.443185"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.671007" y3="-0.715788" z3="1.145554"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.158237" y3="1.554280" z3="1.536457"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.939301" y3="1.904967" z3="-0.173831"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.004715" y3="-0.427896" z3="-0.419776"/> | |
| 24 | <atom id="a14" elementType="N" x3="-0.155264" y3="-0.967335" z3="-1.833270"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.229389" y3="-2.099379" z3="-0.093680"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.648371" y3="-1.435414" z3="-2.197306"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.145861" y3="-0.016791" z3="-2.140957"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a4 a3" order="1"/> | |
| 34 | <bond atomRefs2="a1 a6" order="1"/> | |
| 35 | <bond atomRefs2="a1 a7" order="1"/> | |
| 36 | <bond atomRefs2="a2 a8" order="1"/> | |
| 37 | <bond atomRefs2="a4 a9" order="1"/> | |
| 38 | <bond atomRefs2="a4 a10" order="1"/> | |
| 39 | <bond atomRefs2="a5 a11" order="1"/> | |
| 40 | <bond atomRefs2="a5 a12" order="1"/> | |
| 41 | <bond atomRefs2="a2 a13" order="1"/> | |
| 42 | <bond atomRefs2="a3 a14" order="1"/> | |
| 43 | <bond atomRefs2="a3 a15" order="1"/> | |
| 44 | <bond atomRefs2="a14 a16" order="1"/> | |
| 45 | <bond atomRefs2="a14 a17" order="1"/> | |
| 46 | <bond atomRefs2="a1 a5" order="1"/> | |
| 47 | </bondArray> | |
| 48 | <propertyList> | |
| 49 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">85.1475</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">85.0891494</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:mp" title="Melting point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-86</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:bp" title="Boiling point"> | |
| 59 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">107</scalar> | |
| 60 | </property> | |
| 61 | </propertyList> | |
| 62 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_azane"> | |
| 7 | <formula concise=" H 3 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/H3N/h1H3"/> | |
| 9 | <name convention="IUPAC">Azane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="-0.149235" y3="-0.185795" z3="0.120472"/> | |
| 12 | <atom id="a2" elementType="H" x3="0.151859" y3="0.507801" z3="0.774118"/> | |
| 13 | <atom id="a3" elementType="H" x3="0.663499" y3="-0.594956" z3="-0.293043"/> | |
| 14 | <atom id="a4" elementType="H" x3="-0.666123" y3="0.272951" z3="-0.601547"/> | |
| 15 | </atomArray> | |
| 16 | <bondArray> | |
| 17 | <bond atomRefs2="a1 a2" order="1"/> | |
| 18 | <bond atomRefs2="a1 a3" order="1"/> | |
| 19 | <bond atomRefs2="a1 a4" order="1"/> | |
| 20 | </bondArray> | |
| 21 | <propertyList> | |
| 22 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 23 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">17.0305</scalar> | |
| 24 | </property> | |
| 25 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 26 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">17.0265491</scalar> | |
| 27 | </property> | |
| 28 | <property dictRef="cml:mp" title="Melting point"> | |
| 29 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-78</scalar> | |
| 30 | </property> | |
| 31 | <property dictRef="cml:bp" title="Boiling point"> | |
| 32 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-33</scalar> | |
| 33 | </property> | |
| 34 | </propertyList> | |
| 35 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_azepane"> | |
| 7 | <formula concise=" C 6 H 13 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2"/> | |
| 9 | <name convention="IUPAC">Azepane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="0.565796" y3="1.352482" z3="-0.618470"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.481728" y3="0.591812" z3="0.268503"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.478657" y3="-0.906983" z3="-0.018415"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.127800" y3="-1.530650" z3="-0.334317"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.038172" y3="-0.960014" z3="0.458556"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.645566" y3="0.266381" z3="-0.205448"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.799804" y3="1.525351" z3="-0.061009"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.957679" y3="2.253912" z3="-0.786282"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.240996" y3="0.768159" z3="1.340975"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.509280" y3="0.981255" z3="0.122223"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.924771" y3="-1.415393" z3="0.860734"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.165229" y3="-1.124613" z3="-0.861133"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.198127" y3="-2.621298" z3="-0.147660"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.083789" y3="-1.435821" z3="-1.419134"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.726464" y3="-0.725764" z3="1.495927"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.823900" y3="-1.735773" z3="0.553005"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.641587" y3="0.468131" z3="0.237668"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.834574" y3="0.055840" z3="-1.277827"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.773081" y3="1.838316" z3="1.007034"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.283126" y3="2.354672" z3="-0.614928"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a5 a6" order="1"/> | |
| 38 | <bond atomRefs2="a6 a7" order="1"/> | |
| 39 | <bond atomRefs2="a7 a1" order="1"/> | |
| 40 | <bond atomRefs2="a1 a8" order="1"/> | |
| 41 | <bond atomRefs2="a2 a9" order="1"/> | |
| 42 | <bond atomRefs2="a2 a10" order="1"/> | |
| 43 | <bond atomRefs2="a3 a11" order="1"/> | |
| 44 | <bond atomRefs2="a3 a12" order="1"/> | |
| 45 | <bond atomRefs2="a4 a13" order="1"/> | |
| 46 | <bond atomRefs2="a4 a14" order="1"/> | |
| 47 | <bond atomRefs2="a5 a15" order="1"/> | |
| 48 | <bond atomRefs2="a5 a16" order="1"/> | |
| 49 | <bond atomRefs2="a6 a17" order="1"/> | |
| 50 | <bond atomRefs2="a6 a18" order="1"/> | |
| 51 | <bond atomRefs2="a7 a19" order="1"/> | |
| 52 | <bond atomRefs2="a7 a20" order="1"/> | |
| 53 | </bondArray> | |
| 54 | <propertyList> | |
| 55 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">99.1741</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">99.1047994</scalar> | |
| 60 | </property> | |
| 61 | </propertyList> | |
| 62 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_N-ethylethanamine"> | |
| 7 | <formula concise=" C 4 H 11 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">N-Ethylethanamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.049475" y3="0.747098" z3="-0.358383"/> | |
| 12 | <atom id="a2" elementType="N" x3="0.095098" y3="-0.326317" z3="0.017053"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.322228" y3="0.065112" z3="-0.187933"/> | |
| 14 | <atom id="a4" elementType="C" x3="2.472377" y3="0.351948" z3="-0.018537"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.797180" y3="1.717551" z3="0.123474"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.942963" y3="0.909464" z3="-1.449439"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.240277" y3="-0.593323" z3="0.968911"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.560493" y3="1.038941" z3="0.294265"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.261482" y3="-1.010161" z3="0.319800"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.462570" y3="0.219263" z3="-1.276349"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.619908" y3="0.223200" z3="1.062706"/> | |
| 22 | <atom id="a12" elementType="H" x3="3.176711" y3="1.124982" z3="-0.352594"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.766750" y3="-0.588999" z3="-0.502278"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.076380" y3="-1.980739" z3="-0.159514"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.305033" y3="-0.738301" z3="0.114041"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.172551" y3="-1.159715" z3="1.404777"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a1 a4" order="1"/> | |
| 32 | <bond atomRefs2="a1 a5" order="1"/> | |
| 33 | <bond atomRefs2="a1 a6" order="1"/> | |
| 34 | <bond atomRefs2="a2 a7" order="1"/> | |
| 35 | <bond atomRefs2="a3 a8" order="1"/> | |
| 36 | <bond atomRefs2="a3 a9" order="1"/> | |
| 37 | <bond atomRefs2="a3 a10" order="1"/> | |
| 38 | <bond atomRefs2="a4 a11" order="1"/> | |
| 39 | <bond atomRefs2="a4 a12" order="1"/> | |
| 40 | <bond atomRefs2="a4 a13" order="1"/> | |
| 41 | <bond atomRefs2="a9 a14" order="1"/> | |
| 42 | <bond atomRefs2="a9 a15" order="1"/> | |
| 43 | <bond atomRefs2="a9 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">73.1368</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">73.0891494</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-49</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:bp" title="Boiling point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">55</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_N-methylmethanamine"> | |
| 7 | <formula concise=" C 2 H 7 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H7N/c1-3-2/h3H,1-2H3"/> | |
| 9 | <name convention="IUPAC">N-Methylmethanamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.148988" y3="0.430503" z3="-0.158709"/> | |
| 12 | <atom id="a2" elementType="N" x3="0.208749" y3="-0.676215" z3="0.091521"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.205613" y3="-0.277202" z3="-0.017765"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.176015" y3="0.056130" z3="-0.063397"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.028358" y3="1.286145" z3="0.523907"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.012675" y3="0.796569" z3="-1.184881"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.378427" y3="-1.060442" z3="0.997113"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.501338" y3="0.525610" z3="0.675549"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.840169" y3="-1.151004" z3="0.176652"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.406092" y3="0.069906" z3="-1.039989"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a2 a3" order="1"/> | |
| 25 | <bond atomRefs2="a1 a4" order="1"/> | |
| 26 | <bond atomRefs2="a1 a5" order="1"/> | |
| 27 | <bond atomRefs2="a1 a6" order="1"/> | |
| 28 | <bond atomRefs2="a2 a7" order="1"/> | |
| 29 | <bond atomRefs2="a3 a8" order="1"/> | |
| 30 | <bond atomRefs2="a3 a9" order="1"/> | |
| 31 | <bond atomRefs2="a3 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">45.0837</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">45.0578492</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-93</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:bp" title="Boiling point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">7</scalar> | |
| 45 | </property> | |
| 46 | </propertyList> | |
| 47 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethanamine"> | |
| 7 | <formula concise=" C 2 H 7 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H7N/c1-2-3/h2-3H2,1H3"/> | |
| 9 | <name convention="IUPAC">Ethanamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.059255" y3="0.420737" z3="-0.098215"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.100498" y3="-0.550637" z3="-0.003255"/> | |
| 13 | <atom id="a3" elementType="N" x3="-1.395679" y3="0.147834" z3="-0.161227"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.055274" y3="0.976544" z3="-1.045381"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.045983" y3="1.160670" z3="0.714035"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.034779" y3="-1.120406" z3="0.949374"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.037700" y3="-1.303292" z3="-0.814304"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.468262" y3="0.882001" z3="0.512260"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.140359" y3="-0.500806" z3="-0.016820"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.016764" y3="-0.112645" z3="-0.036468"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a2 a3" order="1"/> | |
| 25 | <bond atomRefs2="a1 a4" order="1"/> | |
| 26 | <bond atomRefs2="a1 a5" order="1"/> | |
| 27 | <bond atomRefs2="a2 a6" order="1"/> | |
| 28 | <bond atomRefs2="a2 a7" order="1"/> | |
| 29 | <bond atomRefs2="a3 a8" order="1"/> | |
| 30 | <bond atomRefs2="a3 a9" order="1"/> | |
| 31 | <bond atomRefs2="a1 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">45.0837</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">45.0578492</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-81</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:bp" title="Boiling point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">16</scalar> | |
| 45 | </property> | |
| 46 | </propertyList> | |
| 47 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Amines</title> | |
| 4 | <title xml:lang="de">Amines</title> | |
| 5 | <title xml:lang="es">Aminas</title> | |
| 6 | <title xml:lang="fr">Amines</title> | |
| 7 | <title xml:lang="nl">Amines</title> | |
| 8 | <title xml:lang="tw">Amines 胺類</title> | |
| 9 | <entry id="CS_azane"> | |
| 10 | <name xml:lang="en">Ammonia</name> | |
| 11 | <name xml:lang="de">Ammoniak</name> | |
| 12 | <name xml:lang="fr">Ammoniaque</name> | |
| 13 | <name xml:lang="tw">Ammonia 氨</name> | |
| 14 | <filename>ammonia</filename> | |
| 15 | <synonym xml:lang="en">Azane</synonym> | |
| 16 | <synonym xml:lang="fr">Azane</synonym> | |
| 17 | <synonym xml:lang="tw">Azane 氮烷</synonym> | |
| 18 | <authors>Jerome Pansanel</authors> | |
| 19 | <date>2006-05-10</date> | |
| 20 | </entry> | |
| 21 | <entry id="CS_morpholine"> | |
| 22 | <name xml:lang="en">Morpholine</name> | |
| 23 | <name xml:lang="de">Morpholin</name> | |
| 24 | <name xml:lang="fr">Morpholine</name> | |
| 25 | <name xml:lang="tw">Morpholine 嗎啉/嗎福林/1,4-氧氮陸圜</name> | |
| 26 | <filename>morpholine</filename> | |
| 27 | <authors>Jerome Pansanel</authors> | |
| 28 | <date>2006-05-10</date> | |
| 29 | </entry> | |
| 30 | <entry id="CS_N_N-diethylethanamine"> | |
| 31 | <name xml:lang="en">Triethylamine</name> | |
| 32 | <name xml:lang="de">Triethylamin</name> | |
| 33 | <name xml:lang="fr">Triéthylamine</name> | |
| 34 | <name xml:lang="tw">Triethylamine 三乙胺</name> | |
| 35 | <filename>triethylamine</filename> | |
| 36 | <synonym xml:lang="en">N,N-Diethylethanamine</synonym> | |
| 37 | <synonym xml:lang="de">N,N-Diethylethanamin</synonym> | |
| 38 | <synonym xml:lang="fr">N,N-Diéthyléthanamine</synonym> | |
| 39 | <synonym xml:lang="tw">N,N-Diethylethanamine N,N-二乙基乙胺</synonym> | |
| 40 | <authors>Jerome Pansanel</authors> | |
| 41 | <date>2006-05-10</date> | |
| 42 | </entry> | |
| 43 | <entry id="CS_N_N-dimethylmethanamine"> | |
| 44 | <name xml:lang="en">Trimethylamine</name> | |
| 45 | <name xml:lang="de">Trimethylamin</name> | |
| 46 | <name xml:lang="fr">Triméthylamine</name> | |
| 47 | <name xml:lang="tw">Trimethylamine 三甲胺</name> | |
| 48 | <filename>trimethylamine</filename> | |
| 49 | <synonym xml:lang="en">N,N-Dimethylethanamine</synonym> | |
| 50 | <synonym xml:lang="de">N,N-Dimethylethanamin</synonym> | |
| 51 | <synonym xml:lang="fr">N,N-Diméthyléthanamine</synonym> | |
| 52 | <synonym xml:lang="tw">N,N-Dimethylethanamine N,N-二甲基乙胺</synonym> | |
| 53 | <authors>Jerome Pansanel</authors> | |
| 54 | <date>2006-05-10</date> | |
| 55 | </entry> | |
| 56 | <entry id="CS_piperazine"> | |
| 57 | <name xml:lang="en">Piperazine</name> | |
| 58 | <name xml:lang="de">Piperazin</name> | |
| 59 | <name xml:lang="fr">Pipérazine</name> | |
| 60 | <name xml:lang="tw">Piperazine 比倍拉淨/1，4-二氮陸圜</name> | |
| 61 | <filename>piperazine</filename> | |
| 62 | <authors>Jerome Pansanel</authors> | |
| 63 | <date>2006-05-10</date> | |
| 64 | </entry> | |
| 65 | <entry id="CS_piperidine"> | |
| 66 | <name xml:lang="en">Piperidine</name> | |
| 67 | <name xml:lang="de">Piperidin</name> | |
| 68 | <name xml:lang="fr">Pipéridine</name> | |
| 69 | <name xml:lang="tw">Piperidine 六氫吡啶/一氮陸圜</name> | |
| 70 | <filename>piperidine</filename> | |
| 71 | <authors>Jerome Pansanel</authors> | |
| 72 | <date>2006-05-10</date> | |
| 73 | </entry> | |
| 74 | <entry id="CS_pyrrolidine"> | |
| 75 | <name xml:lang="en">Pyrrolidine</name> | |
| 76 | <name xml:lang="de">Pyrrolidin</name> | |
| 77 | <name xml:lang="fr">Pyrrolidine</name> | |
| 78 | <name xml:lang="tw">Pyrrolidine 吡咯啶</name> | |
| 79 | <filename>pyrrolidine</filename> | |
| 80 | <synonym xml:lang="en">Azacyclopentane</synonym> | |
| 81 | <synonym xml:lang="en">Tetrahydropyrrole</synonym> | |
| 82 | <synonym xml:lang="fr">Azacyclopentane</synonym> | |
| 83 | <synonym xml:lang="fr">Tétrahydropyrrole</synonym> | |
| 84 | <synonym xml:lang="tw">Tetrahydropyrrole 四氫吡咯</synonym> | |
| 85 | <authors>Jerome Pansanel</authors> | |
| 86 | <date>2006-06-26</date> | |
| 87 | </entry> | |
| 88 | <entry id="CS_butan-1-amine"> | |
| 89 | <name xml:lang="en">1-Aminobutane</name> | |
| 90 | <name xml:lang="de">1-Aminobutan</name> | |
| 91 | <name xml:lang="fr">1-Aminobutane</name> | |
| 92 | <name xml:lang="tw">1-Aminobutane 1-胺丁烷/1-丁胺</name> | |
| 93 | <filename>1-aminobutane</filename> | |
| 94 | <synonym xml:lang="en">Butan-1-amine</synonym> | |
| 95 | <synonym xml:lang="en">n-Butylamine</synonym> | |
| 96 | <synonym xml:lang="de">Butan-1-amin</synonym> | |
| 97 | <synonym xml:lang="de">n-Butylamin</synonym> | |
| 98 | <synonym xml:lang="fr">Butan-1-amine</synonym> | |
| 99 | <synonym xml:lang="fr">n-Butylamine</synonym> | |
| 100 | <synonym xml:lang="tw">Butan-1-amine 丁-1-胺</synonym> | |
| 101 | <synonym xml:lang="tw">n-Butylamine 正-丁胺</synonym> | |
| 102 | <authors>Jerome Pansanel</authors> | |
| 103 | <date>2006-07-13</date> | |
| 104 | </entry> | |
| 105 | <entry id="CS_decan-1-amine"> | |
| 106 | <name xml:lang="en">1-Aminodecane</name> | |
| 107 | <name xml:lang="de">1-Aminodecan</name> | |
| 108 | <name xml:lang="fr">1-Aminodécane</name> | |
| 109 | <name xml:lang="tw">1-Aminodecane 1-胺癸烷/癸胺</name> | |
| 110 | <filename>1-aminodecane</filename> | |
| 111 | <synonym xml:lang="en">Decan-1-amine</synonym> | |
| 112 | <synonym xml:lang="en">n-Decylamine</synonym> | |
| 113 | <synonym xml:lang="de">Decan-1-amin</synonym> | |
| 114 | <synonym xml:lang="de">n-Decylamin</synonym> | |
| 115 | <synonym xml:lang="fr">Décan-1-amine</synonym> | |
| 116 | <synonym xml:lang="fr">n-Décylamine</synonym> | |
| 117 | <synonym xml:lang="tw">Decan-1-amine 癸-1-胺</synonym> | |
| 118 | <synonym xml:lang="tw">n-Decylamine 正-癸胺</synonym> | |
| 119 | <authors>Jerome Pansanel</authors> | |
| 120 | <date>2006-07-13</date> | |
| 121 | </entry> | |
| 122 | <entry id="CS_ethanamine"> | |
| 123 | <name xml:lang="en">Ethylamine</name> | |
| 124 | <name xml:lang="de">Ethylamin</name> | |
| 125 | <name xml:lang="fr">Ethylamine</name> | |
| 126 | <name xml:lang="tw">Ethylamine 乙胺</name> | |
| 127 | <filename>ethylamine</filename> | |
| 128 | <synonym xml:lang="en">Ethanamine</synonym> | |
| 129 | <synonym xml:lang="de">Ethanamin</synonym> | |
| 130 | <synonym xml:lang="fr">Ethanamine</synonym> | |
| 131 | <synonym xml:lang="tw">Ethanamine 乙胺</synonym> | |
| 132 | <authors>Jerome Pansanel</authors> | |
| 133 | <date>2006-07-13</date> | |
| 134 | </entry> | |
| 135 | <entry id="CS_heptan-1-amine"> | |
| 136 | <name xml:lang="en">1-Aminoheptane</name> | |
| 137 | <name xml:lang="de">1-Aminoheptan</name> | |
| 138 | <name xml:lang="fr">1-Aminoheptane</name> | |
| 139 | <name xml:lang="tw">1-Aminoheptane 1-庚胺</name> | |
| 140 | <filename>1-aminoheptane</filename> | |
| 141 | <synonym xml:lang="en">Heptan-1-amine</synonym> | |
| 142 | <synonym xml:lang="en">n-Heptylamine</synonym> | |
| 143 | <synonym xml:lang="de">Heptan-1-amin</synonym> | |
| 144 | <synonym xml:lang="de">n-Heptylamin</synonym> | |
| 145 | <synonym xml:lang="fr">Heptan-1-amine</synonym> | |
| 146 | <synonym xml:lang="fr">n-Heptylamine</synonym> | |
| 147 | <synonym xml:lang="tw">Heptan-1-amine 庚-1-胺</synonym> | |
| 148 | <synonym xml:lang="tw">n-Heptylamine 正-庚胺</synonym> | |
| 149 | <authors>Jerome Pansanel</authors> | |
| 150 | <date>2006-07-13</date> | |
| 151 | </entry> | |
| 152 | <entry id="CS_hexan-1-amine"> | |
| 153 | <name xml:lang="en">1-Aminohexane</name> | |
| 154 | <name xml:lang="de">1-Aminohexan</name> | |
| 155 | <name xml:lang="fr">1-Aminohexane</name> | |
| 156 | <name xml:lang="tw">1-Aminohexane 1-己胺</name> | |
| 157 | <filename>1-aminohexane</filename> | |
| 158 | <synonym xml:lang="en">Hexan-1-amine</synonym> | |
| 159 | <synonym xml:lang="en">n-Hexylamine</synonym> | |
| 160 | <synonym xml:lang="de">Hexan-1-amin</synonym> | |
| 161 | <synonym xml:lang="de">n-Hexylamin</synonym> | |
| 162 | <synonym xml:lang="fr">Hexan-1-amine</synonym> | |
| 163 | <synonym xml:lang="fr">n-Hexylamine</synonym> | |
| 164 | <synonym xml:lang="tw">Hexan-1-amine 己-1-胺</synonym> | |
| 165 | <synonym xml:lang="tw">n-Hexylamine 正-己胺</synonym> | |
| 166 | <authors>Jerome Pansanel</authors> | |
| 167 | <date>2006-07-13</date> | |
| 168 | </entry> | |
| 169 | <entry id="CS_methanamine"> | |
| 170 | <name xml:lang="en">Methylamine</name> | |
| 171 | <name xml:lang="de">Methylamin</name> | |
| 172 | <name xml:lang="fr">Méthylamine</name> | |
| 173 | <name xml:lang="tw">Methylamine 甲胺</name> | |
| 174 | <filename>methylamine</filename> | |
| 175 | <synonym xml:lang="en">Methanamine</synonym> | |
| 176 | <synonym xml:lang="de">Methanamin</synonym> | |
| 177 | <synonym xml:lang="fr">Méthanamine</synonym> | |
| 178 | <synonym xml:lang="tw">Methanamine 甲胺</synonym> | |
| 179 | <authors>Jerome Pansanel</authors> | |
| 180 | <date>2006-07-13</date> | |
| 181 | </entry> | |
| 182 | <entry id="CS_nonan-1-amine"> | |
| 183 | <name xml:lang="en">1-Aminononane</name> | |
| 184 | <name xml:lang="de">1-Aminononan</name> | |
| 185 | <name xml:lang="fr">1-Aminononane</name> | |
| 186 | <name xml:lang="tw">1-Aminononane 1-壬胺</name> | |
| 187 | <filename>1-aminononane</filename> | |
| 188 | <synonym xml:lang="en">Nonan-1-amine</synonym> | |
| 189 | <synonym xml:lang="en">n-Nonylamine</synonym> | |
| 190 | <synonym xml:lang="de">Nonan-1-amin</synonym> | |
| 191 | <synonym xml:lang="de">n-Nonylamine</synonym> | |
| 192 | <synonym xml:lang="fr">Nonan-1-amine</synonym> | |
| 193 | <synonym xml:lang="fr">n-Nonylamine</synonym> | |
| 194 | <synonym xml:lang="tw">Nonan-1-amine 壬-1-胺</synonym> | |
| 195 | <synonym xml:lang="tw">n-Nonylamine 正-壬胺</synonym> | |
| 196 | <authors>Jerome Pansanel</authors> | |
| 197 | <date>2006-07-13</date> | |
| 198 | </entry> | |
| 199 | <entry id="CS_octan-1-amine"> | |
| 200 | <name xml:lang="en">1-Aminooctane</name> | |
| 201 | <name xml:lang="de">1-Aminooctan</name> | |
| 202 | <name xml:lang="fr">1-Aminooctane</name> | |
| 203 | <name xml:lang="tw">1-Aminooctane 1-辛胺</name> | |
| 204 | <filename>1-aminooctane</filename> | |
| 205 | <synonym xml:lang="en">Octan-1-amine</synonym> | |
| 206 | <synonym xml:lang="en">n-Octylamine</synonym> | |
| 207 | <synonym xml:lang="de">Octan-1-amin</synonym> | |
| 208 | <synonym xml:lang="de">n-Octylamin</synonym> | |
| 209 | <synonym xml:lang="fr">Octan-1-amine</synonym> | |
| 210 | <synonym xml:lang="fr">n-Octylamine</synonym> | |
| 211 | <synonym xml:lang="tw">Octan-1-amine 辛-1-胺</synonym> | |
| 212 | <synonym xml:lang="tw">n-Octylamine 正-辛胺</synonym> | |
| 213 | <authors>Jerome Pansanel</authors> | |
| 214 | <date>2006-07-13</date> | |
| 215 | </entry> | |
| 216 | <entry id="CS_pentan-1-amine"> | |
| 217 | <name xml:lang="en">1-Aminopentane</name> | |
| 218 | <name xml:lang="de">1-Aminopentan</name> | |
| 219 | <name xml:lang="fr">1-Aminopentane</name> | |
| 220 | <name xml:lang="tw">1-Aminopentane 1-胺戊烷/1-戊胺</name> | |
| 221 | <filename>1-aminopentane</filename> | |
| 222 | <synonym xml:lang="en">Pentan-1-amine</synonym> | |
| 223 | <synonym xml:lang="en">n-Pentylamine</synonym> | |
| 224 | <synonym xml:lang="en">n-Amylamine</synonym> | |
| 225 | <synonym xml:lang="de">Pentan-1-amin</synonym> | |
| 226 | <synonym xml:lang="de">n-Pentylamin</synonym> | |
| 227 | <synonym xml:lang="fr">Pentan-1-amine</synonym> | |
| 228 | <synonym xml:lang="fr">n-Pentylamine</synonym> | |
| 229 | <synonym xml:lang="fr">n-Amylamine</synonym> | |
| 230 | <synonym xml:lang="tw">Pentan-1-amine 戊-1-胺</synonym> | |
| 231 | <synonym xml:lang="tw">n-Pentylamine 正-戊胺</synonym> | |
| 232 | <authors>Jerome Pansanel</authors> | |
| 233 | <date>2006-07-13</date> | |
| 234 | </entry> | |
| 235 | <entry id="CS_propan-1-amine"> | |
| 236 | <name xml:lang="en">1-Aminopropane</name> | |
| 237 | <name xml:lang="de">1-Aminopropane</name> | |
| 238 | <name xml:lang="fr">1-Aminopropane</name> | |
| 239 | <name xml:lang="tw">1-Aminopropane 1-丙胺</name> | |
| 240 | <filename>1-aminopropane</filename> | |
| 241 | <synonym xml:lang="en">Propan-1-amine</synonym> | |
| 242 | <synonym xml:lang="en">n-Propylamine</synonym> | |
| 243 | <synonym xml:lang="de">Propan-1-amin</synonym> | |
| 244 | <synonym xml:lang="de">n-Propylamin</synonym> | |
| 245 | <synonym xml:lang="fr">Propan-1-amine</synonym> | |
| 246 | <synonym xml:lang="fr">n-Propylamine</synonym> | |
| 247 | <synonym xml:lang="tw">Propan-1-amine 丙-1-胺</synonym> | |
| 248 | <synonym xml:lang="tw">n-Propylamine 正-丙胺</synonym> | |
| 249 | <authors>Jerome Pansanel</authors> | |
| 250 | <date>2006-07-13</date> | |
| 251 | </entry> | |
| 252 | <entry id="CS_propan-2-amine"> | |
| 253 | <name xml:lang="en">2-Aminopropane</name> | |
| 254 | <name xml:lang="de">2-Aminopropane</name> | |
| 255 | <name xml:lang="fr">2-Aminopropane</name> | |
| 256 | <name xml:lang="tw">2-Aminopropane 2-丙胺</name> | |
| 257 | <filename>2-aminopropane</filename> | |
| 258 | <synonym xml:lang="en">Propan-2-amine</synonym> | |
| 259 | <synonym xml:lang="en">Isopropylamine</synonym> | |
| 260 | <synonym xml:lang="de">Propan-2-amin</synonym> | |
| 261 | <synonym xml:lang="de">Isopropylamin</synonym> | |
| 262 | <synonym xml:lang="fr">Propan-2-amine</synonym> | |
| 263 | <synonym xml:lang="fr">Isopropylamine</synonym> | |
| 264 | <synonym xml:lang="tw">Propan-2-amine 丙-2-胺</synonym> | |
| 265 | <synonym xml:lang="tw">Isopropylamine 異丙胺</synonym> | |
| 266 | <authors>Jerome Pansanel</authors> | |
| 267 | <date>2006-07-13</date> | |
| 268 | </entry> | |
| 269 | <entry id="CS_azepane"> | |
| 270 | <name xml:lang="en">Azepane</name> | |
| 271 | <name xml:lang="de">Azepan</name> | |
| 272 | <name xml:lang="fr">Azépane</name> | |
| 273 | <name xml:lang="tw">Azepane 氮雜環庚烷</name> | |
| 274 | <filename>azepane</filename> | |
| 275 | <authors>Jerome Pansanel</authors> | |
| 276 | <date>2006-07-31</date> | |
| 277 | </entry> | |
| 278 | <entry id="CS_1H-azepine"> | |
| 279 | <name xml:lang="en">1H-Azepine</name> | |
| 280 | <name xml:lang="de">1H-Azepin</name> | |
| 281 | <name xml:lang="fr">1H-Azépine</name> | |
| 282 | <name xml:lang="tw">1H-Azepine 1H-氮雜環庚三烯/氮呯</name> | |
| 283 | <filename>1H-azepine</filename> | |
| 284 | <authors>Jerome Pansanel</authors> | |
| 285 | <date>2006-07-31</date> | |
| 286 | </entry> | |
| 287 | <entry id="CS_1_4-diazabicyclo_2_2_2_octane"> | |
| 288 | <name xml:lang="en">Triethylenediamine</name> | |
| 289 | <name xml:lang="de">Triethylenediamin</name> | |
| 290 | <name xml:lang="fr">Triéthylènediamine</name> | |
| 291 | <name xml:lang="tw">Triethylenediamine 三伸乙二胺/三亞乙基二胺</name> | |
| 292 | <filename>triethylenediamine</filename> | |
| 293 | <synonym xml:lang="en">1,4-Diazabicyclo[2.2.2]octane</synonym> | |
| 294 | <synonym xml:lang="de">1,4-Diazabicyclo[2.2.2]octan</synonym> | |
| 295 | <synonym xml:lang="fr">1,4-Diazabicyclo[2.2.2]octane</synonym> | |
| 296 | <synonym xml:lang="tw">1,4-Diazabicyclo[2.2.2]octane 1,4-二氮雜二環[2.2.2]辛烷</synonym> | |
| 297 | <abbrev>TED</abbrev> | |
| 298 | <authors>Jerome Pansanel</authors> | |
| 299 | <date>2006-11-22</date> | |
| 300 | </entry> | |
| 301 | <entry id="CS_1R_2S-cyclohexane-1_2-diamine"> | |
| 302 | <name xml:lang="en">(1R,2S)-1,2-Diaminocyclohexane</name> | |
| 303 | <name xml:lang="de">(1R,2S)-1,2-Diaminocyclohexan</name> | |
| 304 | <name xml:lang="fr">(1R,2S)-1,2-Diaminocyclohexane</name> | |
| 305 | <name xml:lang="tw">(1R,2S)-1,2-Diaminocyclohexane (1R,2S)-1,2-環己二胺</name> | |
| 306 | <filename>1R_2S-1_2-diaminocyclohexane</filename> | |
| 307 | <synonym xml:lang="en">(1R,2S)-Cyclohexane-1,2-diamine</synonym> | |
| 308 | <synonym xml:lang="de">(1R,2S)-Cyclohexane-1,2-diamin</synonym> | |
| 309 | <synonym xml:lang="fr">(1R,2S)-Cyclohexane-1,2-diamine</synonym> | |
| 310 | <synonym xml:lang="tw">(1R,2S)-Cyclohexane-1,2-diamine (1R,2S)-環己-1,2-二胺</synonym> | |
| 311 | <authors>Jerome Pansanel</authors> | |
| 312 | <date>2006-11-22</date> | |
| 313 | </entry> | |
| 314 | <entry id="CS_1S_2S-cyclohexane-1_2-diamine"> | |
| 315 | <name xml:lang="en">(1S,2S)-1,2-Diaminocyclohexane</name> | |
| 316 | <name xml:lang="de">(1S,2S)-1,2-Diaminocyclohexan</name> | |
| 317 | <name xml:lang="fr">(1S,2S)-1,2-Diaminocyclohexane</name> | |
| 318 | <name xml:lang="tw">(1S,2S)-1,2-Diaminocyclohexane (1S,2S)-1,2-環己二胺</name> | |
| 319 | <filename>1S_2S-1_2-diaminocyclohexane</filename> | |
| 320 | <synonym xml:lang="en">(1S,2S)-Cyclohexane-1,2-diamine</synonym> | |
| 321 | <synonym xml:lang="de">(1S,2S)-Cyclohexane-1,2-diamin</synonym> | |
| 322 | <synonym xml:lang="fr">(1S,2S)-Cyclohexane-1,2-diamine</synonym> | |
| 323 | <synonym xml:lang="tw">(1S,2S)-Cyclohexane-1,2-diamine (1S,2S)-環己-1,2-二胺</synonym> | |
| 324 | <authors>Jerome Pansanel</authors> | |
| 325 | <date>2006-11-22</date> | |
| 326 | </entry> | |
| 327 | <entry id="CS_2-methylpropan-2-amine"> | |
| 328 | <name xml:lang="en">tert-Butylamine</name> | |
| 329 | <name xml:lang="de">tert-Butylamin</name> | |
| 330 | <name xml:lang="fr">tert-Butylamine</name> | |
| 331 | <name xml:lang="tw">tert-Butylamine 三級丁胺</name> | |
| 332 | <filename>tert-butylamine</filename> | |
| 333 | <synonym xml:lang="en">2-Methylpropan-2-amine</synonym> | |
| 334 | <synonym xml:lang="en">2-Amino-2-methylpropane</synonym> | |
| 335 | <synonym xml:lang="de">2-Methylpropan-2-amin</synonym> | |
| 336 | <synonym xml:lang="de">2-Amino-2-methylpropan</synonym> | |
| 337 | <synonym xml:lang="fr">2-Méthylpropan-2-amine</synonym> | |
| 338 | <synonym xml:lang="fr">2-amino-2-méthylpropane</synonym> | |
| 339 | <synonym xml:lang="tw">2-Methylpropan-2-amine 2-甲基-2-丙胺-</synonym> | |
| 340 | <synonym xml:lang="tw">2-Amino-2-methylpropane 2-胺-2-甲基丙烷</synonym> | |
| 341 | <authors>Jerome Pansanel</authors> | |
| 342 | <date>2006-11-22</date> | |
| 343 | </entry> | |
| 344 | <entry id="CS_2S-butan-2-amine"> | |
| 345 | <name xml:lang="en">(S)-sec-Butylamine</name> | |
| 346 | <name xml:lang="de">(S)-sec-Butylamin</name> | |
| 347 | <name xml:lang="fr">(S)-sec-Butylamine</name> | |
| 348 | <name xml:lang="tw">(S)-sec-Butylamine (S)-二級丁胺</name> | |
| 349 | <filename>S-sec-butylamine</filename> | |
| 350 | <synonym xml:lang="en">(S)-Butan-2-amine</synonym> | |
| 351 | <synonym xml:lang="en">(S)-2-Aminobutane</synonym> | |
| 352 | <synonym xml:lang="de">(S)-Butan-2-amin</synonym> | |
| 353 | <synonym xml:lang="de">(S)-2-Aminobutan</synonym> | |
| 354 | <synonym xml:lang="fr">(S)-Butan-2-amine</synonym> | |
| 355 | <synonym xml:lang="fr">(S)-2-Aminobutane</synonym> | |
| 356 | <synonym xml:lang="tw">(S)-Butan-2-amine (S)-丁-2-胺</synonym> | |
| 357 | <synonym xml:lang="tw">(S)-2-Aminobutane (S)-2-丁胺</synonym> | |
| 358 | <authors>Jerome Pansanel</authors> | |
| 359 | <date>2006-11-22</date> | |
| 360 | </entry> | |
| 361 | <entry id="CS_cyclohexanamine"> | |
| 362 | <name xml:lang="en">Aminocyclohexane</name> | |
| 363 | <name xml:lang="de">Aminocyclohexane</name> | |
| 364 | <name xml:lang="fr">Aminocyclohexane</name> | |
| 365 | <name xml:lang="tw">Aminocyclohexane 環己胺</name> | |
| 366 | <filename>aminocyclohexane</filename> | |
| 367 | <synonym xml:lang="en">Cyclohexanamine</synonym> | |
| 368 | <synonym xml:lang="en">Cyclohexylamine</synonym> | |
| 369 | <synonym xml:lang="de">Cyclohexanamin</synonym> | |
| 370 | <synonym xml:lang="de">Cyclohexylamin</synonym> | |
| 371 | <synonym xml:lang="fr">Cyclohexanamine</synonym> | |
| 372 | <synonym xml:lang="fr">Cyclohexylamine</synonym> | |
| 373 | <synonym xml:lang="tw">Cyclohexanamine 環己胺</synonym> | |
| 374 | <synonym xml:lang="tw">Cyclohexylamine 環己胺</synonym> | |
| 375 | <authors>Jerome Pansanel</authors> | |
| 376 | <date>2006-11-22</date> | |
| 377 | </entry> | |
| 378 | <entry id="CS_cyclopentamine"> | |
| 379 | <name xml:lang="en">Aminocyclopentane</name> | |
| 380 | <name xml:lang="de">Aminocyclopentan</name> | |
| 381 | <name xml:lang="fr">Aminocyclopentane</name> | |
| 382 | <name xml:lang="tw">Aminocyclopentane 環戊胺</name> | |
| 383 | <filename>aminocyclopentane</filename> | |
| 384 | <synonym xml:lang="en">Cyclopentanamine</synonym> | |
| 385 | <synonym xml:lang="en">Cyclopentylamine</synonym> | |
| 386 | <synonym xml:lang="de">Cyclopentanamin</synonym> | |
| 387 | <synonym xml:lang="de">Cyclopentylamin</synonym> | |
| 388 | <synonym xml:lang="fr">Cyclopentanamine</synonym> | |
| 389 | <synonym xml:lang="fr">Cyclopentylamine</synonym> | |
| 390 | <synonym xml:lang="tw">Cyclopentanamine 環戊胺</synonym> | |
| 391 | <synonym xml:lang="tw">Cyclopentylamine 環戊胺</synonym> | |
| 392 | <authors>Jerome Pansanel</authors> | |
| 393 | <date>2006-11-22</date> | |
| 394 | </entry> | |
| 395 | <entry id="CS_N_ethylethanamine"> | |
| 396 | <name xml:lang="en">Diethylamine</name> | |
| 397 | <name xml:lang="de">Diethylamin</name> | |
| 398 | <name xml:lang="fr">Diéthylamine</name> | |
| 399 | <name xml:lang="tw">Diethylamine 二乙胺</name> | |
| 400 | <filename>diethylamine</filename> | |
| 401 | <synonym xml:lang="en">N-Ethylethanamine</synonym> | |
| 402 | <synonym xml:lang="de">N-Ethylethanamin</synonym> | |
| 403 | <synonym xml:lang="fr">N-Ethyléthanamine</synonym> | |
| 404 | <synonym xml:lang="tw">N-Ethylethanamine N-乙基乙胺</synonym> | |
| 405 | <authors>Jerome Pansanel</authors> | |
| 406 | <date>2006-11-22</date> | |
| 407 | </entry> | |
| 408 | <entry id="CS_N_methylmethanamine"> | |
| 409 | <name xml:lang="en">Dimethylamine</name> | |
| 410 | <name xml:lang="de">Dimethylamin</name> | |
| 411 | <name xml:lang="fr">Diméthylamine</name> | |
| 412 | <name xml:lang="tw">Dimethylamine 二甲胺</name> | |
| 413 | <filename>dimethylamine</filename> | |
| 414 | <synonym xml:lang="en">N-Methylmethanamine</synonym> | |
| 415 | <synonym xml:lang="de">N-Methylmethanamin</synonym> | |
| 416 | <synonym xml:lang="fr">N-Méthylméthanamine</synonym> | |
| 417 | <synonym xml:lang="tw">N-Methylmethanamine N-甲基甲胺</synonym> | |
| 418 | <abbrev>DMA</abbrev> | |
| 419 | <authors>Jerome Pansanel</authors> | |
| 420 | <date>2006-11-22</date> | |
| 421 | </entry> | |
| 422 | <entry id="CS_N_N_N2_N2-tetramethylethane-1_2-diamine"> | |
| 423 | <name xml:lang="en">N,N,N',N'-Tetramethylethane-1,2-diamine</name> | |
| 424 | <name xml:lang="de">N,N,N',N'-Tetramethylethane-1,2-diamin</name> | |
| 425 | <name xml:lang="fr">N,N,N',N'-Tetramethylethane-1,2-diamine</name> | |
| 426 | <name xml:lang="tw">N,N,N',N'-Tetramethylethane-1,2-diamine N,N,N',N'-四甲基-1,2-乙二胺</name> | |
| 427 | <filename>N_N_N2_N2-tetramethylethane-1_2-diamine</filename> | |
| 428 | <synonym xml:lang="en">N,N,N',N'-Tetramethylethylenediamine</synonym> | |
| 429 | <synonym xml:lang="de">N,N,N',N'-Tetramethylethylenediamin</synonym> | |
| 430 | <synonym xml:lang="fr">N,N,N',N'-Tétraméthyléthylènediamine</synonym> | |
| 431 | <synonym xml:lang="tw">N,N,N',N'-Tetramethylethylenediamine N,N,N',N'-四甲基乙二胺</synonym> | |
| 432 | <abbrev>TEMED</abbrev> | |
| 433 | <authors>Jerome Pansanel</authors> | |
| 434 | <date>2006-11-22</date> | |
| 435 | </entry> | |
| 436 | <entry id="CS_pentane-1_5-diamine"> | |
| 437 | <name xml:lang="en">1,5-Diaminopentane</name> | |
| 438 | <name xml:lang="de">1,5-Diaminopentane</name> | |
| 439 | <name xml:lang="fr">1,5-Diaminopentane</name> | |
| 440 | <name xml:lang="tw">1,5-Diaminopentane 1,5-戊二胺</name> | |
| 441 | <filename>1_5-diaminopentane</filename> | |
| 442 | <synonym xml:lang="en">Pentane-1,5-diamine</synonym> | |
| 443 | <synonym xml:lang="en">Cadaverine</synonym> | |
| 444 | <synonym xml:lang="de">Pentane-1,5-diamin</synonym> | |
| 445 | <synonym xml:lang="de">Cadaverin</synonym> | |
| 446 | <synonym xml:lang="fr">Pentane-1,5-diamine</synonym> | |
| 447 | <synonym xml:lang="fr">Cadavérine</synonym> | |
| 448 | <synonym xml:lang="tw">Pentane-1,5-diamine 戊烷-1,5-二胺</synonym> | |
| 449 | <synonym xml:lang="tw">Cadaverine 屍胺</synonym> | |
| 450 | <authors>Jerome Pansanel</authors> | |
| 451 | <date>2006-11-22</date> | |
| 452 | </entry> | |
| 453 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methanamine"> | |
| 7 | <formula concise=" C 1 H 5 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH5N/c1-2/h2H2,1H3"/> | |
| 9 | <name convention="IUPAC">Methanamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="0.834397" y3="-0.388573" z3="0.012614"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.567777" y3="0.045692" z3="-0.029950"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.245687" y3="-0.116837" z3="0.881077"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.343364" y3="0.041139" z3="-0.731366"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.122955" y3="-0.444221" z3="0.780938"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.015225" y3="-0.269406" z3="-0.981926"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.717491" y3="1.132206" z3="0.068613"/> | |
| 18 | </atomArray> | |
| 19 | <bondArray> | |
| 20 | <bond atomRefs2="a1 a2" order="1"/> | |
| 21 | <bond atomRefs2="a1 a3" order="1"/> | |
| 22 | <bond atomRefs2="a1 a4" order="1"/> | |
| 23 | <bond atomRefs2="a2 a5" order="1"/> | |
| 24 | <bond atomRefs2="a2 a6" order="1"/> | |
| 25 | <bond atomRefs2="a2 a7" order="1"/> | |
| 26 | </bondArray> | |
| 27 | <propertyList> | |
| 28 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 29 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">31.0571</scalar> | |
| 30 | </property> | |
| 31 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 32 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">31.0421992</scalar> | |
| 33 | </property> | |
| 34 | <property dictRef="cml:mp" title="Melting point"> | |
| 35 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-93</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:bp" title="Boiling point"> | |
| 38 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-6</scalar> | |
| 39 | </property> | |
| 40 | </propertyList> | |
| 41 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_morpholine"> | |
| 7 | <formula concise=" C 4 H 9 N 1 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2"/> | |
| 9 | <name convention="IUPAC">Morpholine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.432388" y3="0.401698" z3="-0.062877"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.294327" y3="1.032208" z3="-0.871157"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.988778" y3="-0.117579" z3="1.177299"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.054224" y3="-1.064889" z3="1.039160"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.258196" y3="-0.499540" z3="0.279663"/> | |
| 16 | <atom id="a6" elementType="N" x3="-0.814454" y3="0.056023" z3="-1.024299"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.181448" y3="1.149812" z3="0.244625"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.041414" y3="1.976817" z3="-0.391962"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.334414" y3="-1.983103" z3="0.558217"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.785286" y3="0.256425" z3="0.900435"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.650506" y3="1.298752" z3="-1.884334"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.303571" y3="-1.301481" z3="2.086582"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.988057" y3="-1.304786" z3="0.071728"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.584826" y3="0.490645" z3="-1.484854"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.948166" y3="-0.391002" z3="-0.638225"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a1 a3" order="1"/> | |
| 30 | <bond atomRefs2="a1 a7" order="1"/> | |
| 31 | <bond atomRefs2="a1 a15" order="1"/> | |
| 32 | <bond atomRefs2="a2 a6" order="1"/> | |
| 33 | <bond atomRefs2="a2 a8" order="1"/> | |
| 34 | <bond atomRefs2="a2 a11" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a4 a9" order="1"/> | |
| 38 | <bond atomRefs2="a4 a12" order="1"/> | |
| 39 | <bond atomRefs2="a5 a6" order="1"/> | |
| 40 | <bond atomRefs2="a5 a10" order="1"/> | |
| 41 | <bond atomRefs2="a5 a13" order="1"/> | |
| 42 | <bond atomRefs2="a6 a14" order="1"/> | |
| 43 | </bondArray> | |
| 44 | <propertyList> | |
| 45 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">87.1204</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">87.0684139</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:mp" title="Melting point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-6</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:bp" title="Boiling point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">129</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_piperazine"> | |
| 7 | <formula concise=" C 4 H 10 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2"/> | |
| 9 | <name convention="IUPAC">Piperazine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.413051" y3="0.410210" z3="-0.176822"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.253513" y3="0.996563" z3="-0.985361"/> | |
| 13 | <atom id="a3" elementType="N" x3="0.984978" y3="-0.152470" z3="1.125541"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.131499" y3="-1.114069" z3="0.968276"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.305730" y3="-0.542321" z3="0.170561"/> | |
| 16 | <atom id="a6" elementType="N" x3="-0.833355" y3="-0.005326" z3="-1.131346"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.182942" y3="1.183676" z3="0.009589"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.105927" y3="1.940011" z3="-0.518084"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.280322" y3="-2.015982" z3="0.473083"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.843961" y3="0.224795" z3="0.770165"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.595893" y3="1.262756" z3="-2.003805"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.467399" y3="-1.431604" z3="1.974267"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.041111" y3="-1.340057" z3="-0.048711"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.599512" y3="0.400313" z3="-1.624571"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.912701" y3="-0.404952" z3="-0.737250"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.705094" y3="0.588456" z3="1.734467"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a1 a3" order="1"/> | |
| 31 | <bond atomRefs2="a1 a7" order="1"/> | |
| 32 | <bond atomRefs2="a1 a15" order="1"/> | |
| 33 | <bond atomRefs2="a2 a6" order="1"/> | |
| 34 | <bond atomRefs2="a2 a8" order="1"/> | |
| 35 | <bond atomRefs2="a2 a11" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a3 a16" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a4 a9" order="1"/> | |
| 40 | <bond atomRefs2="a4 a12" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a5 a10" order="1"/> | |
| 43 | <bond atomRefs2="a5 a13" order="1"/> | |
| 44 | <bond atomRefs2="a6 a14" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1356</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.0843983</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">110</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">145</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_piperidine"> | |
| 7 | <formula concise=" C 5 H 11 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2"/> | |
| 9 | <name convention="IUPAC">Piperidine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.328947" y3="0.445222" z3="-0.292615"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.158495" y3="1.019123" z3="-1.082509"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.865943" y3="-0.084578" z3="1.055227"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.244020" y3="-1.107628" z3="0.873652"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.400034" y3="-0.519563" z3="0.073032"/> | |
| 16 | <atom id="a6" elementType="N" x3="-0.919306" y3="0.007848" z3="-1.229582"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.100472" y3="1.226925" z3="-0.153706"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.206989" y3="1.948334" z3="-0.592768"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.716588" y3="-0.537861" z3="1.599159"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.154164" y3="-2.009724" z3="0.367819"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.915312" y3="0.261878" z3="0.673645"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.819890" y3="-0.365252" z3="-0.867330"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.482722" y3="1.305405" z3="-2.101683"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.512450" y3="0.751350" z3="1.691640"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.613741" y3="-1.452357" z3="1.858530"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.155173" y3="-1.299070" z3="-0.145702"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.685095" y3="0.409947" z3="-1.726808"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a1 a3" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a1 a12" order="1"/> | |
| 34 | <bond atomRefs2="a2 a6" order="1"/> | |
| 35 | <bond atomRefs2="a2 a8" order="1"/> | |
| 36 | <bond atomRefs2="a2 a13" order="1"/> | |
| 37 | <bond atomRefs2="a3 a4" order="1"/> | |
| 38 | <bond atomRefs2="a3 a9" order="1"/> | |
| 39 | <bond atomRefs2="a3 a14" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a4 a10" order="1"/> | |
| 42 | <bond atomRefs2="a4 a15" order="1"/> | |
| 43 | <bond atomRefs2="a5 a6" order="1"/> | |
| 44 | <bond atomRefs2="a5 a11" order="1"/> | |
| 45 | <bond atomRefs2="a5 a16" order="1"/> | |
| 46 | <bond atomRefs2="a6 a17" order="1"/> | |
| 47 | </bondArray> | |
| 48 | <propertyList> | |
| 49 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">85.1475</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">85.0891494</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:mp" title="Melting point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-13</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:bp" title="Boiling point"> | |
| 59 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">106</scalar> | |
| 60 | </property> | |
| 61 | </propertyList> | |
| 62 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pyrrolidine"> | |
| 7 | <formula concise=" C 4 H 9 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2"/> | |
| 9 | <name convention="IUPAC">Pyrrolidine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.388012" y3="1.112863" z3="0.067369"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.163171" y3="-0.201217" z3="-0.017726"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.124201" y3="-1.323786" z3="0.026368"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.091788" y3="0.738761" z3="0.174417"/> | |
| 15 | <atom id="a5" elementType="N" x3="-1.220163" y3="-0.708893" z3="-0.145730"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.579123" y3="1.745835" z3="-0.819177"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.709654" y3="1.718664" z3="0.933910"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.889152" y3="-0.298031" z3="0.809935"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.766796" y3="-0.248299" z3="-0.943145"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.122799" y3="-1.836668" z3="1.007049"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.311505" y3="-2.104746" z3="-0.733747"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.734181" y3="1.355645" z3="-0.480839"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.471486" y3="0.878087" z3="1.204574"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.536796" y3="-0.828213" z3="-1.083258"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a1 a4" order="1"/> | |
| 30 | <bond atomRefs2="a4 a5" order="1"/> | |
| 31 | <bond atomRefs2="a3 a5" order="1"/> | |
| 32 | <bond atomRefs2="a1 a6" order="1"/> | |
| 33 | <bond atomRefs2="a1 a7" order="1"/> | |
| 34 | <bond atomRefs2="a2 a8" order="1"/> | |
| 35 | <bond atomRefs2="a2 a9" order="1"/> | |
| 36 | <bond atomRefs2="a3 a10" order="1"/> | |
| 37 | <bond atomRefs2="a3 a11" order="1"/> | |
| 38 | <bond atomRefs2="a4 a12" order="1"/> | |
| 39 | <bond atomRefs2="a4 a13" order="1"/> | |
| 40 | <bond atomRefs2="a5 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">71.1210</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">71.0734993</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:bp" title="Boiling point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">87</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylpropan-2-amine"> | |
| 7 | <formula concise=" C 4 H 11 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H11N/c1-4(2,3)5/h5H2,1-3H3"/> | |
| 9 | <name convention="IUPAC">2-Methylpropan-2-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.009248" y3="0.109157" z3="0.101837"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.227672" y3="-0.409701" z3="-0.642341"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.631148" y3="-1.035405" z3="0.905743"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.027954" y3="0.629983" z3="-0.915013"/> | |
| 15 | <atom id="a5" elementType="N" x3="0.334172" y3="1.220669" z3="1.043627"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.703333" y3="0.377673" z3="-1.243013"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.960195" y3="-1.224153" z3="-1.328590"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.985165" y3="-0.803558" z3="0.049111"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.522671" y3="-0.706112" z3="1.455929"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.074469" y3="-1.453553" z3="1.636712"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.937956" y3="-1.855304" z3="0.242477"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.931555" y3="1.013809" z3="-0.422931"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.340427" y3="-0.171089" z3="-1.598342"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.614942" y3="1.441173" z3="-1.530199"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.736460" y3="1.975872" z3="0.529030"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.994436" y3="0.890539" z3="1.715963"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a1 a3" order="1"/> | |
| 31 | <bond atomRefs2="a1 a4" order="1"/> | |
| 32 | <bond atomRefs2="a1 a5" order="1"/> | |
| 33 | <bond atomRefs2="a2 a6" order="1"/> | |
| 34 | <bond atomRefs2="a2 a7" order="1"/> | |
| 35 | <bond atomRefs2="a2 a8" order="1"/> | |
| 36 | <bond atomRefs2="a3 a9" order="1"/> | |
| 37 | <bond atomRefs2="a3 a10" order="1"/> | |
| 38 | <bond atomRefs2="a3 a11" order="1"/> | |
| 39 | <bond atomRefs2="a4 a12" order="1"/> | |
| 40 | <bond atomRefs2="a4 a13" order="1"/> | |
| 41 | <bond atomRefs2="a4 a14" order="1"/> | |
| 42 | <bond atomRefs2="a5 a15" order="1"/> | |
| 43 | <bond atomRefs2="a5 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">73.1368</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">73.0891494</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-67</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:bp" title="Boiling point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">45</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_N_N-diethylethanamine"> | |
| 7 | <formula concise=" C 6 H 15 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3"/> | |
| 9 | <name convention="IUPAC">N,N-Diethylethanamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.254277" y3="0.663077" z3="-0.821806"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.440541" y3="0.096710" z3="0.324808"/> | |
| 13 | <atom id="a3" elementType="N" x3="-0.001475" y3="-0.021874" z3="-0.042368"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.758465" y3="-0.886084" z3="0.910714"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.305524" y3="-2.329864" z3="0.821429"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.647633" y3="1.310152" z3="-0.233325"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.981108" y3="1.177223" z3="-0.941668"/> | |
| 18 | <atom id="a8" elementType="H" x3="3.290447" y3="0.846125" z3="-0.511802"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.831983" y3="1.620037" z3="-1.173118"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.281239" y3="-0.015787" z3="-1.683801"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.573414" y3="0.717797" z3="1.237204"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.789898" y3="-0.927470" z3="0.587621"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.835113" y3="-0.793702" z3="0.641752"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.662257" y3="-0.514290" z3="1.953956"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.543001" y3="-2.777621" z3="-0.152095"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.790723" y3="-2.939470" z3="1.593533"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.785897" y3="-2.412508" z3="0.961211"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.058479" y3="1.925720" z3="-0.835459"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.775838" y3="1.837693" z3="0.736794"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.867212" y3="0.815198" z3="-1.971527"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.497643" y3="2.143904" z3="-0.985668"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.640182" y3="0.465037" z3="-0.416385"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a1 a8" order="1"/> | |
| 37 | <bond atomRefs2="a1 a9" order="1"/> | |
| 38 | <bond atomRefs2="a1 a10" order="1"/> | |
| 39 | <bond atomRefs2="a2 a3" order="1"/> | |
| 40 | <bond atomRefs2="a2 a11" order="1"/> | |
| 41 | <bond atomRefs2="a2 a12" order="1"/> | |
| 42 | <bond atomRefs2="a3 a4" order="1"/> | |
| 43 | <bond atomRefs2="a3 a6" order="1"/> | |
| 44 | <bond atomRefs2="a4 a5" order="1"/> | |
| 45 | <bond atomRefs2="a4 a13" order="1"/> | |
| 46 | <bond atomRefs2="a4 a14" order="1"/> | |
| 47 | <bond atomRefs2="a5 a15" order="1"/> | |
| 48 | <bond atomRefs2="a5 a16" order="1"/> | |
| 49 | <bond atomRefs2="a5 a17" order="1"/> | |
| 50 | <bond atomRefs2="a6 a7" order="1"/> | |
| 51 | <bond atomRefs2="a6 a18" order="1"/> | |
| 52 | <bond atomRefs2="a6 a19" order="1"/> | |
| 53 | <bond atomRefs2="a7 a20" order="1"/> | |
| 54 | <bond atomRefs2="a7 a21" order="1"/> | |
| 55 | <bond atomRefs2="a7 a22" order="1"/> | |
| 56 | </bondArray> | |
| 57 | <propertyList> | |
| 58 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">101.1900</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">101.1204495</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:mp" title="Melting point"> | |
| 65 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-115</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:bp" title="Boiling point"> | |
| 68 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">89</scalar> | |
| 69 | </property> | |
| 70 | </propertyList> | |
| 71 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_4-diazabicyclo_2_2_2_octane"> | |
| 7 | <formula concise=" C 6 H 12 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2"/> | |
| 9 | <name convention="IUPAC">1,4-Diazabicyclo[2.2.2]octane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.040161" y3="0.925897" z3="0.801433"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.232253" y3="-0.603478" z3="0.835885"/> | |
| 13 | <atom id="a3" elementType="N" x3="0.159550" y3="-1.269874" z3="0.028716"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.178432" y3="-0.911575" z3="0.601348"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.370456" y3="0.617798" z3="0.566951"/> | |
| 16 | <atom id="a6" elementType="N" x3="-0.159452" y3="1.269924" z3="-0.028628"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.042360" y3="0.750424" z3="-1.419963"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.234253" y3="-0.778984" z3="-1.385477"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.919274" y3="1.442986" z3="0.372491"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.894092" y3="1.346754" z3="1.814229"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.189231" y3="-1.002080" z3="1.867112"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.214176" y3="-0.905738" z3="0.425259"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.233998" y3="-1.311854" z3="1.631322"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.957860" y3="-1.438758" z3="0.019387"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.528731" y3="1.037058" z3="1.578576"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.252888" y3="0.909725" z3="-0.033254"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.832750" y3="1.043087" z3="-2.030438"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.916473" y3="1.266501" z3="-1.860213"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.538247" y3="-1.305469" z3="-1.977226"/> | |
| 30 | <atom id="a20" elementType="H" x3="1.210990" y3="-1.082342" z3="-1.807511"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a5 a6" order="1"/> | |
| 38 | <bond atomRefs2="a6 a1" order="1"/> | |
| 39 | <bond atomRefs2="a6 a7" order="1"/> | |
| 40 | <bond atomRefs2="a7 a8" order="1"/> | |
| 41 | <bond atomRefs2="a8 a3" order="1"/> | |
| 42 | <bond atomRefs2="a1 a9" order="1"/> | |
| 43 | <bond atomRefs2="a1 a10" order="1"/> | |
| 44 | <bond atomRefs2="a2 a11" order="1"/> | |
| 45 | <bond atomRefs2="a2 a12" order="1"/> | |
| 46 | <bond atomRefs2="a4 a13" order="1"/> | |
| 47 | <bond atomRefs2="a4 a14" order="1"/> | |
| 48 | <bond atomRefs2="a5 a15" order="1"/> | |
| 49 | <bond atomRefs2="a5 a16" order="1"/> | |
| 50 | <bond atomRefs2="a7 a17" order="1"/> | |
| 51 | <bond atomRefs2="a7 a18" order="1"/> | |
| 52 | <bond atomRefs2="a8 a19" order="1"/> | |
| 53 | <bond atomRefs2="a8 a20" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.1729</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.1000484</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">157</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_N_N-dimethylmethanamine"> | |
| 7 | <formula concise=" C 3 H 9 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H9N/c1-4(2)3/h1-3H3"/> | |
| 9 | <name convention="IUPAC">N,N-Dimethylmethanamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.416911" y3="-0.000338" z3="-0.092767"/> | |
| 12 | <atom id="a2" elementType="N" x3="-0.016096" y3="-0.208289" z3="-0.398265"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.673219" y3="-1.111142" z3="0.572942"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.747047" y3="1.067925" z3="-0.563546"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.591732" y3="0.507660" z3="0.868280"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.925608" y3="-0.972509" z3="-0.065761"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.705867" y3="-1.297945" z3="0.251683"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.697684" y3="-0.709978" z3="1.597982"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.267926" y3="1.659235" z3="-1.354305"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.778484" y3="1.677588" z3="0.352723"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.872537" y3="0.602453" z3="-0.888729"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.141559" y3="-2.071129" z3="0.591540"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.778904" y3="0.856467" z3="-0.871777"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a1 a5" order="1"/> | |
| 28 | <bond atomRefs2="a1 a6" order="1"/> | |
| 29 | <bond atomRefs2="a1 a11" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a2 a4" order="1"/> | |
| 32 | <bond atomRefs2="a3 a7" order="1"/> | |
| 33 | <bond atomRefs2="a3 a8" order="1"/> | |
| 34 | <bond atomRefs2="a3 a12" order="1"/> | |
| 35 | <bond atomRefs2="a4 a9" order="1"/> | |
| 36 | <bond atomRefs2="a4 a10" order="1"/> | |
| 37 | <bond atomRefs2="a4 a13" order="1"/> | |
| 38 | </bondArray> | |
| 39 | <propertyList> | |
| 40 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">59.1103</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">59.0734993</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:mp" title="Melting point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-117</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:bp" title="Boiling point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">3</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "amino_acids") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-aminopropanoic_acid"> | |
| 7 | <formula concise=" C 3 H 7 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Aminopropanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.388273" y3="1.482181" z3="-0.221712"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.326935" y3="0.398060" z3="0.048856"/> | |
| 13 | <atom id="a3" elementType="N" x3="1.723767" y3="-0.071505" z3="0.194473"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.193996" y3="-0.013705" z3="-0.683409"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.740947" y3="-1.014724" z3="0.521541"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.426188" y3="0.245156" z3="1.365662"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.440348" y3="0.658484" z3="1.288593"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.085705" y3="0.779288" z3="2.177368"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.519736" y3="-0.805976" z3="1.671833"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.436157" y3="-0.336479" z3="-1.049719"/> | |
| 21 | <atom id="a11" elementType="O" x3="-0.208037" y3="-1.431272" z3="-1.533472"/> | |
| 22 | <atom id="a12" elementType="O" x3="-1.502481" y3="0.320799" z3="-1.556402"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.926674" y3="-0.210306" z3="-2.223610"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a2 a6" order="1"/> | |
| 29 | <bond atomRefs2="a2 a10" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="1"/> | |
| 31 | <bond atomRefs2="a3 a5" order="1"/> | |
| 32 | <bond atomRefs2="a6 a7" order="1"/> | |
| 33 | <bond atomRefs2="a6 a8" order="1"/> | |
| 34 | <bond atomRefs2="a6 a9" order="1"/> | |
| 35 | <bond atomRefs2="a10 a11" order="2"/> | |
| 36 | <bond atomRefs2="a10 a12" order="1"/> | |
| 37 | <bond atomRefs2="a12 a13" order="1"/> | |
| 38 | </bondArray> | |
| 39 | <propertyList> | |
| 40 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">89.0932</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">89.0476785</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:mp" title="Melting point"> | |
| 47 | <!-- decomposition --> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">314</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R_3R-2-amino-3-hydroxybutanoic_acid"> | |
| 7 | <formula concise=" C 4 H 9 N 1 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R,3R)-2-Amino-3-hydroxybutanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.425443" y3="0.136002" z3="-1.056929"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.307940" y3="-0.493797" z3="-0.229952"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.647015" y3="0.614417" z3="0.308446"/> | |
| 14 | <atom id="a4" elementType="H" x3="-1.206769" y3="1.090577" z3="-0.530618"/> | |
| 15 | <atom id="a5" elementType="O" x3="0.068619" y3="1.710789" z3="0.824505"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.556131" y3="1.407510" z3="1.581030"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.608875" y3="0.034118" z3="1.342808"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.239883" y3="-0.747870" z3="0.901799"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.274862" y3="0.811198" z3="1.740700"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.077470" y3="-0.411537" z3="2.195254"/> | |
| 21 | <atom id="a11" elementType="N" x3="-0.464902" y3="-1.490021" z3="-1.007174"/> | |
| 22 | <atom id="a12" elementType="O" x3="1.426988" y3="0.407691" z3="-2.243894"/> | |
| 23 | <atom id="a13" elementType="O" x3="2.567833" y3="0.392665" z3="-0.382204"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.756146" y3="-1.044891" z3="0.636055"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.150626" y3="-2.191585" z3="-1.358897"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.937355" y3="-1.046619" z3="-1.766995"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.197404" y3="0.821355" z3="-0.953934"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a3 a4" order="1"/> | |
| 33 | <bond atomRefs2="a3 a5" order="1"/> | |
| 34 | <bond atomRefs2="a3 a7" order="1"/> | |
| 35 | <bond atomRefs2="a5 a6" order="1"/> | |
| 36 | <bond atomRefs2="a7 a8" order="1"/> | |
| 37 | <bond atomRefs2="a7 a9" order="1"/> | |
| 38 | <bond atomRefs2="a7 a10" order="1"/> | |
| 39 | <bond atomRefs2="a2 a11" order="1"/> | |
| 40 | <bond atomRefs2="a1 a12" order="2"/> | |
| 41 | <bond atomRefs2="a1 a13" order="1"/> | |
| 42 | <bond atomRefs2="a2 a14" order="1"/> | |
| 43 | <bond atomRefs2="a11 a15" order="1"/> | |
| 44 | <bond atomRefs2="a11 a16" order="1"/> | |
| 45 | <bond atomRefs2="a13 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">119.1192</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">119.0582432</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <!-- decomposition --> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">276</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-amino-5-diaminomethylideneaminopentanoic_acid"> | |
| 7 | <formula concise=" C 6 H 14 N 4 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Amino-5-(diaminomethylideneamino)pentanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="2.394391" y3="-0.163075" z3="-2.331156"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.802026" y3="-1.217462" z3="-1.473739"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.921801" y3="-2.163836" z3="-1.056191"/> | |
| 14 | <atom id="a4" elementType="O" x3="2.724092" y3="-3.459254" z3="-1.389132"/> | |
| 15 | <atom id="a5" elementType="O" x3="3.951678" y3="-1.914931" z3="-0.456881"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.095015" y3="-0.703968" z3="-0.209666"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.244946" y3="-0.059278" z3="-0.529450"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.920206" y3="0.421190" z3="0.751797"/> | |
| 19 | <atom id="a9" elementType="N" x3="-2.205561" y3="1.099024" z3="0.426238"/> | |
| 20 | <atom id="a10" elementType="C" x3="-2.918412" y3="1.633225" z3="1.574669"/> | |
| 21 | <atom id="a11" elementType="N" x3="-2.268809" y3="2.682035" z3="2.312271"/> | |
| 22 | <atom id="a12" elementType="N" x3="-4.073063" y3="1.113452" z3="1.861212"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.069777" y3="0.363821" z3="-1.817560"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.669717" y3="0.445692" z3="-2.649224"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.064290" y3="-1.766048" z3="-2.114090"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.746001" y3="0.011166" z3="0.335286"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.936835" y3="-1.550338" z3="0.489326"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.893477" y3="-0.785635" z3="-1.062056"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.109765" y3="0.789141" z3="-1.231023"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.263808" y3="1.143040" z3="1.279282"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.065186" y3="-0.431856" z3="1.449571"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.789069" y3="0.486962" z3="-0.107332"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.924536" y3="3.332192" z3="2.688092"/> | |
| 34 | <atom id="a24" elementType="H" x3="-1.565614" y3="3.149956" z3="1.783019"/> | |
| 35 | <atom id="a25" elementType="H" x3="-4.599385" y3="1.531673" z3="2.587036"/> | |
| 36 | <atom id="a26" elementType="H" x3="3.466214" y3="-3.986890" z3="-1.110302"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a2 a6" order="1"/> | |
| 42 | <bond atomRefs2="a3 a4" order="1"/> | |
| 43 | <bond atomRefs2="a3 a5" order="2"/> | |
| 44 | <bond atomRefs2="a6 a7" order="1"/> | |
| 45 | <bond atomRefs2="a7 a8" order="1"/> | |
| 46 | <bond atomRefs2="a8 a9" order="1"/> | |
| 47 | <bond atomRefs2="a9 a10" order="1"/> | |
| 48 | <bond atomRefs2="a10 a11" order="1"/> | |
| 49 | <bond atomRefs2="a10 a12" order="2"/> | |
| 50 | <bond atomRefs2="a1 a13" order="1"/> | |
| 51 | <bond atomRefs2="a1 a14" order="1"/> | |
| 52 | <bond atomRefs2="a2 a15" order="1"/> | |
| 53 | <bond atomRefs2="a6 a16" order="1"/> | |
| 54 | <bond atomRefs2="a6 a17" order="1"/> | |
| 55 | <bond atomRefs2="a7 a18" order="1"/> | |
| 56 | <bond atomRefs2="a7 a19" order="1"/> | |
| 57 | <bond atomRefs2="a8 a20" order="1"/> | |
| 58 | <bond atomRefs2="a8 a21" order="1"/> | |
| 59 | <bond atomRefs2="a9 a22" order="1"/> | |
| 60 | <bond atomRefs2="a11 a23" order="1"/> | |
| 61 | <bond atomRefs2="a11 a24" order="1"/> | |
| 62 | <bond atomRefs2="a12 a25" order="1"/> | |
| 63 | <bond atomRefs2="a4 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">174.2010</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">174.1116757</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-amino-3-carbamoylpropanoic_acid"> | |
| 7 | <formula concise=" C 4 H 8 N 2 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Amino-3-carbamoylpropanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.647163" y3="0.099602" z3="-1.638775"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.002014" y3="-0.353586" z3="-0.844957"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.305003" y3="-0.804343" z3="-1.498354"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.634491" y3="-0.696485" z3="-2.663057"/> | |
| 15 | <atom id="a5" elementType="O" x3="-2.217893" y3="-1.370408" z3="-0.672632"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.992810" y3="-1.614980" z3="-1.168702"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.325010" y3="0.713144" z3="0.212565"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.933591" y3="1.429443" z3="0.658794"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.018680" y3="1.460647" z3="-0.223550"/> | |
| 20 | <atom id="a10" elementType="N" x3="0.713359" y3="-1.545155" z3="-0.335065"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.269350" y3="-1.899658" z3="0.485780"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.658395" y3="-1.302647" z3="-0.127401"/> | |
| 23 | <atom id="a13" elementType="O" x3="1.572296" y3="2.211284" z3="-0.035782"/> | |
| 24 | <atom id="a14" elementType="N" x3="1.424722" y3="1.172592" z3="1.940062"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.874205" y3="0.268246" z3="1.069614"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.920437" y3="0.592187" z3="2.563613"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.230792" y3="1.640117" z3="2.277848"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a2 a7" order="1"/> | |
| 33 | <bond atomRefs2="a2 a10" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a3 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="1"/> | |
| 37 | <bond atomRefs2="a7 a8" order="1"/> | |
| 38 | <bond atomRefs2="a7 a9" order="1"/> | |
| 39 | <bond atomRefs2="a10 a11" order="1"/> | |
| 40 | <bond atomRefs2="a10 a12" order="1"/> | |
| 41 | <bond atomRefs2="a8 a13" order="2"/> | |
| 42 | <bond atomRefs2="a8 a14" order="1"/> | |
| 43 | <bond atomRefs2="a7 a15" order="1"/> | |
| 44 | <bond atomRefs2="a14 a16" order="1"/> | |
| 45 | <bond atomRefs2="a14 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">132.1179</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">132.0534921</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <!-- decomposition --> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">280</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-aminobutanedioic_acid"> | |
| 7 | <formula concise=" C 4 H 7 N 1 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Aminobutanedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.174192" y3="0.405596" z3="-0.775018"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.289471" y3="-0.172309" z3="-0.401865"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.641834" y3="-0.384002" z3="-1.596884"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.807635" y3="0.356365" z3="-2.547718"/> | |
| 15 | <atom id="a5" elementType="O" x3="-1.368440" y3="-1.524113" z3="-1.596762"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.915991" y3="-1.564405" z3="-2.375285"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.468913" y3="0.651261" z3="0.646382"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.413857" y3="1.084437" z3="1.800780"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.901840" y3="1.556136" z3="0.172044"/> | |
| 20 | <atom id="a10" elementType="N" x3="0.836880" y3="-1.410040" z3="0.193457"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.265813" y3="-1.966790" z3="-0.513531"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.121111" y3="-1.932199" z3="0.652705"/> | |
| 23 | <atom id="a13" elementType="O" x3="1.469007" y3="1.912130" z3="1.623625"/> | |
| 24 | <atom id="a14" elementType="O" x3="0.273951" y3="0.802607" z3="2.970569"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.331460" y3="0.077162" z3="1.044383"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.591830" y3="2.108165" z3="0.703118"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a2 a7" order="1"/> | |
| 32 | <bond atomRefs2="a2 a10" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="2"/> | |
| 34 | <bond atomRefs2="a3 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a6" order="1"/> | |
| 36 | <bond atomRefs2="a7 a9" order="1"/> | |
| 37 | <bond atomRefs2="a10 a11" order="1"/> | |
| 38 | <bond atomRefs2="a10 a12" order="1"/> | |
| 39 | <bond atomRefs2="a7 a8" order="1"/> | |
| 40 | <bond atomRefs2="a8 a13" order="1"/> | |
| 41 | <bond atomRefs2="a8 a14" order="2"/> | |
| 42 | <bond atomRefs2="a7 a15" order="1"/> | |
| 43 | <bond atomRefs2="a13 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">133.1027</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">133.0375077</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-amino-3-sulfanylpropanoic_acid"> | |
| 7 | <formula concise=" C 3 H 7 N 1 O 2 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Amino-3-sulfanylpropanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.332573" y3="-0.018836" z3="-0.230307"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.029211" y3="-1.448791" z3="0.168541"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.884949" y3="-2.173002" z3="-0.307954"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.706651" y3="-1.974251" z3="1.171396"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.285663" y3="0.949818" z3="0.783112"/> | |
| 16 | <atom id="a6" elementType="S" x3="-0.437731" y3="2.615907" z3="0.794493"/> | |
| 17 | <atom id="a7" elementType="N" x3="0.112494" y3="0.319397" z3="-1.602685"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.448007" y3="0.090253" z3="-0.210752"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.416363" y3="-2.861160" z3="1.362646"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.383596" y3="1.000962" z3="0.653608"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.117055" y3="0.573018" z3="1.812044"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.198114" y3="2.997473" z3="-0.434819"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.370636" y3="-0.249928" z3="-2.263799"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.097107" y3="0.179140" z3="-1.695525"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a1 a5" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="2"/> | |
| 30 | <bond atomRefs2="a2 a4" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a1 a8" order="1"/> | |
| 34 | <bond atomRefs2="a4 a9" order="1"/> | |
| 35 | <bond atomRefs2="a5 a10" order="1"/> | |
| 36 | <bond atomRefs2="a5 a11" order="1"/> | |
| 37 | <bond atomRefs2="a6 a12" order="1"/> | |
| 38 | <bond atomRefs2="a7 a13" order="1"/> | |
| 39 | <bond atomRefs2="a7 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">121.1582</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">121.0197495</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">230</scalar> | |
| 50 | </property> | |
| 51 | </propertyList> | |
| 52 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-aminopentanedioic_acid"> | |
| 7 | <formula concise=" C 5 H 9 N 1 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Aminopentanedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.010765" y3="-0.450274" z3="-1.250501"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.672921" y3="-0.828064" z3="-0.618800"/> | |
| 13 | <atom id="a3" elementType="N" x3="-0.272758" y3="-1.418382" z3="-1.594073"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.071037" y3="0.420495" z3="0.041654"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.852021" y3="0.931603" z3="0.640964"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.243571" y3="1.156807" z3="-0.726366"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.105351" y3="0.060311" z3="0.934996"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.898834" y3="-0.450399" z3="0.350655"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.793402" y3="-0.663815" z3="1.715759"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.698973" y3="1.269838" z3="1.607368"/> | |
| 21 | <atom id="a11" elementType="O" x3="-1.369091" y3="2.440922" z3="1.551725"/> | |
| 22 | <atom id="a12" elementType="O" x3="-2.767469" y3="1.003271" z3="2.397877"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.091305" y3="1.809809" z3="2.786912"/> | |
| 24 | <atom id="a14" elementType="O" x3="3.052979" y3="-0.366994" z3="-0.394645"/> | |
| 25 | <atom id="a15" elementType="O" x3="2.259360" y3="-0.228425" z3="-2.421934"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.854257" y3="-1.612218" z3="0.159965"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.141969" y3="-2.216153" z3="-2.026033"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.516408" y3="-0.747652" z3="-2.292697"/> | |
| 29 | <atom id="a19" elementType="H" x3="3.841854" y3="-0.110680" z3="-0.862824"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a2 a4" order="1"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a4 a6" order="1"/> | |
| 37 | <bond atomRefs2="a4 a7" order="1"/> | |
| 38 | <bond atomRefs2="a7 a8" order="1"/> | |
| 39 | <bond atomRefs2="a7 a9" order="1"/> | |
| 40 | <bond atomRefs2="a7 a10" order="1"/> | |
| 41 | <bond atomRefs2="a10 a11" order="2"/> | |
| 42 | <bond atomRefs2="a10 a12" order="1"/> | |
| 43 | <bond atomRefs2="a12 a13" order="1"/> | |
| 44 | <bond atomRefs2="a1 a14" order="1"/> | |
| 45 | <bond atomRefs2="a1 a15" order="2"/> | |
| 46 | <bond atomRefs2="a2 a16" order="1"/> | |
| 47 | <bond atomRefs2="a3 a17" order="1"/> | |
| 48 | <bond atomRefs2="a3 a18" order="1"/> | |
| 49 | <bond atomRefs2="a14 a19" order="1"/> | |
| 50 | </bondArray> | |
| 51 | <propertyList> | |
| 52 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">147.1293</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">147.0531578</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:mp" title="Melting point"> | |
| 59 | <!-- decomposition --> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">205</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-amino-4-carbamoylbutanoic_acid"> | |
| 7 | <formula concise=" C 5 H 10 N 2 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Amino-4-carbamoylbutanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.800804" y3="-0.610574" z3="-1.722456"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.848519" y3="-0.952214" z3="-0.575150"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.213131" y3="0.304211" z3="0.031427"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.986301" y3="1.084021" z3="0.176454"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.517914" y3="0.748245" z3="-0.674999"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.444506" y3="-0.021248" z3="1.363410"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.242349" y3="-0.780521" z3="1.227676"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.299562" y3="-0.484729" z3="2.044571"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.002219" y3="1.228174" z3="2.013326"/> | |
| 20 | <atom id="a10" elementType="O" x3="-0.438016" y3="1.855981" z3="2.902398"/> | |
| 21 | <atom id="a11" elementType="N" x3="-2.246007" y3="1.707054" z3="1.591544"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.687590" y3="2.450471" z3="2.076600"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.780366" y3="1.190530" z3="0.937025"/> | |
| 24 | <atom id="a14" elementType="N" x3="-0.207622" y3="-1.906890" z3="-0.987488"/> | |
| 25 | <atom id="a15" elementType="O" x3="1.512212" y3="0.474920" z3="-2.475222"/> | |
| 26 | <atom id="a16" elementType="O" x3="2.799438" y3="-1.220949" z3="-2.058673"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.460437" y3="-1.465792" z3="0.213702"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.205006" y3="-2.744777" z3="-1.332575"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.797686" y3="-1.501318" z3="-1.683702"/> | |
| 30 | <atom id="a20" elementType="H" x3="2.238866" y3="0.645403" z3="-3.067868"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a3 a5" order="1"/> | |
| 37 | <bond atomRefs2="a3 a6" order="1"/> | |
| 38 | <bond atomRefs2="a6 a7" order="1"/> | |
| 39 | <bond atomRefs2="a6 a8" order="1"/> | |
| 40 | <bond atomRefs2="a6 a9" order="1"/> | |
| 41 | <bond atomRefs2="a9 a10" order="2"/> | |
| 42 | <bond atomRefs2="a9 a11" order="1"/> | |
| 43 | <bond atomRefs2="a11 a12" order="1"/> | |
| 44 | <bond atomRefs2="a11 a13" order="1"/> | |
| 45 | <bond atomRefs2="a2 a14" order="1"/> | |
| 46 | <bond atomRefs2="a1 a15" order="1"/> | |
| 47 | <bond atomRefs2="a1 a16" order="2"/> | |
| 48 | <bond atomRefs2="a2 a17" order="1"/> | |
| 49 | <bond atomRefs2="a14 a18" order="1"/> | |
| 50 | <bond atomRefs2="a14 a19" order="1"/> | |
| 51 | <bond atomRefs2="a15 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">146.1445</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">146.0691422</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:mp" title="Melting point"> | |
| 61 | <!-- decomposition --> | |
| 62 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">185</scalar> | |
| 63 | </property> | |
| 64 | </propertyList> | |
| 65 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-amino-3-3H-imidazol-4-yl_propanoic_acid"> | |
| 7 | <formula concise=" C 6 H 9 N 3 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Amino-3-(3H-imidazol-4-yl)propanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.445677" y3="0.781283" z3="-0.158694"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.920836" y3="0.766170" z3="-0.094533"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.454109" y3="-0.646212" z3="0.302700"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.636540" y3="-0.834625" z3="1.381608"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.054406" y3="-1.401605" z3="-0.243592"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.968318" y3="-0.876947" z3="-0.025969"/> | |
| 17 | <atom id="a7" elementType="N" x3="-2.056255" y3="-0.213841" z3="0.568726"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.977949" y3="0.523018" z3="1.222130"/> | |
| 19 | <atom id="a9" elementType="C" x3="-3.233400" y3="-0.701516" z3="0.014651"/> | |
| 20 | <atom id="a10" elementType="H" x3="-4.250685" y3="-0.386862" z3="0.258645"/> | |
| 21 | <atom id="a11" elementType="N" x3="-2.906297" y3="-1.654131" z3="-0.886397"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.523746" y3="-1.777060" z3="-0.928641"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.028901" y3="-2.489344" z3="-1.587093"/> | |
| 24 | <atom id="a14" elementType="N" x3="0.383719" y3="1.774568" z3="0.850458"/> | |
| 25 | <atom id="a15" elementType="O" x3="3.233821" y3="1.185435" z3="0.678053"/> | |
| 26 | <atom id="a16" elementType="O" x3="2.983412" y3="0.291492" z3="-1.296268"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.514345" y3="1.017563" z3="-1.106898"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.625527" y3="2.690782" z3="0.537887"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.758892" y3="1.626074" z3="1.764740"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.934267" y3="0.325759" z3="-1.251513"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a14" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a3 a5" order="1"/> | |
| 38 | <bond atomRefs2="a3 a6" order="1"/> | |
| 39 | <bond atomRefs2="a6 a7" order="1"/> | |
| 40 | <bond atomRefs2="a6 a12" order="2"/> | |
| 41 | <bond atomRefs2="a7 a8" order="1"/> | |
| 42 | <bond atomRefs2="a7 a9" order="1"/> | |
| 43 | <bond atomRefs2="a9 a10" order="1"/> | |
| 44 | <bond atomRefs2="a9 a11" order="2"/> | |
| 45 | <bond atomRefs2="a11 a12" order="1"/> | |
| 46 | <bond atomRefs2="a12 a13" order="1"/> | |
| 47 | <bond atomRefs2="a1 a16" order="1"/> | |
| 48 | <bond atomRefs2="a2 a17" order="1"/> | |
| 49 | <bond atomRefs2="a14 a18" order="1"/> | |
| 50 | <bond atomRefs2="a14 a19" order="1"/> | |
| 51 | <bond atomRefs2="a1 a15" order="2"/> | |
| 52 | <bond atomRefs2="a16 a20" order="1"/> | |
| 53 | </bondArray> | |
| 54 | <propertyList> | |
| 55 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">155.1546</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">155.0694765</scalar> | |
| 60 | </property> | |
| 61 | </propertyList> | |
| 62 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R_3R-2-amino-3-methylpentanoic_acid"> | |
| 7 | <formula concise=" C 6 H 13 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R,3R)-2-Amino-3-methylpentanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.112160" y3="0.408210" z3="-1.575151"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.684856" y3="-0.467817" z3="-1.022064"/> | |
| 13 | <atom id="a3" elementType="N" x3="1.845133" y3="-1.281310" z3="-0.578002"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.535679" y3="-2.139048" z3="-0.170683"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.343130" y3="-0.753203" z3="0.114938"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.194130" y3="0.057056" z3="0.136354"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.579232" y3="-0.814588" z3="0.722962"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.379962" y3="0.849746" z3="-0.389740"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.906050" y3="1.336689" z3="0.449060"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.100036" y3="0.209414" z3="-0.914161"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.067983" y3="1.639839" z3="-1.085964"/> | |
| 22 | <atom id="a12" elementType="C" x3="0.638621" y3="0.942996" z3="1.070115"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.599987" y3="0.440524" z3="1.316197"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.919579" y3="1.877629" z3="0.544027"/> | |
| 25 | <atom id="a15" elementType="C" x3="-0.120961" y3="1.267404" z3="2.336937"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.403647" y3="2.017856" z3="2.940294"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.265985" y3="0.378851" z3="2.965023"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.121346" y3="1.664522" z3="2.093703"/> | |
| 29 | <atom id="a19" elementType="C" x3="-0.139653" y3="-1.285851" z3="-2.008517"/> | |
| 30 | <atom id="a20" elementType="O" x3="-0.377033" y3="-1.035443" z3="-3.175102"/> | |
| 31 | <atom id="a21" elementType="O" x3="-0.680602" y3="-2.434376" z3="-1.535502"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.149820" y3="-2.879101" z3="-2.234726"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a2 a6" order="1"/> | |
| 38 | <bond atomRefs2="a2 a19" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a3 a5" order="1"/> | |
| 41 | <bond atomRefs2="a6 a7" order="1"/> | |
| 42 | <bond atomRefs2="a6 a8" order="1"/> | |
| 43 | <bond atomRefs2="a6 a12" order="1"/> | |
| 44 | <bond atomRefs2="a8 a9" order="1"/> | |
| 45 | <bond atomRefs2="a8 a10" order="1"/> | |
| 46 | <bond atomRefs2="a8 a11" order="1"/> | |
| 47 | <bond atomRefs2="a12 a13" order="1"/> | |
| 48 | <bond atomRefs2="a12 a14" order="1"/> | |
| 49 | <bond atomRefs2="a12 a15" order="1"/> | |
| 50 | <bond atomRefs2="a15 a16" order="1"/> | |
| 51 | <bond atomRefs2="a15 a17" order="1"/> | |
| 52 | <bond atomRefs2="a15 a18" order="1"/> | |
| 53 | <bond atomRefs2="a19 a20" order="2"/> | |
| 54 | <bond atomRefs2="a19 a21" order="1"/> | |
| 55 | <bond atomRefs2="a21 a22" order="1"/> | |
| 56 | </bondArray> | |
| 57 | <propertyList> | |
| 58 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">131.1729</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">131.0946287</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:mp" title="Melting point"> | |
| 65 | <!-- decomposition --> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">290</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-amino-4-methylpentanoic_acid"> | |
| 7 | <formula concise=" C 6 H 13 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Amino-4-methylpentanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.318708" y3="-1.001196" z3="-0.615966"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.814238" y3="-0.726892" z3="-0.679741"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.436388" y3="0.557675" z3="0.066962"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.040635" y3="0.641639" z3="0.994184"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.699436" y3="1.451218" z3="-0.536084"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.049330" y3="0.596027" z3="0.435293"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.400989" y3="1.948975" z3="1.031340"/> | |
| 18 | <atom id="a8" elementType="N" x3="0.398336" y3="-0.747450" z3="-2.105902"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.814779" y3="2.157305" z3="1.936795"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.462110" y3="1.994864" z3="1.308887"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.209455" y3="2.763855" z3="0.320942"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.392306" y3="-0.518488" z3="1.411132"/> | |
| 23 | <atom id="a13" elementType="O" x3="3.153682" y3="-0.435986" z3="0.058635"/> | |
| 24 | <atom id="a14" elementType="O" x3="2.880967" y3="-2.000442" z3="-1.329469"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.297915" y3="-1.588488" z3="-0.166937"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.737308" y3="0.070080" z3="-2.569426"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.598617" y3="-0.764814" z3="-2.158655"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.243153" y3="-2.408769" z3="-1.902663"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.658711" y3="0.454676" z3="-0.491671"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.473883" y3="-0.585805" z3="1.580723"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.912509" y3="-0.365396" z3="2.387045"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.048079" y3="-1.492589" z3="1.024578"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a2 a8" order="1"/> | |
| 38 | <bond atomRefs2="a3 a4" order="1"/> | |
| 39 | <bond atomRefs2="a3 a5" order="1"/> | |
| 40 | <bond atomRefs2="a3 a6" order="1"/> | |
| 41 | <bond atomRefs2="a6 a7" order="1"/> | |
| 42 | <bond atomRefs2="a7 a9" order="1"/> | |
| 43 | <bond atomRefs2="a7 a10" order="1"/> | |
| 44 | <bond atomRefs2="a7 a11" order="1"/> | |
| 45 | <bond atomRefs2="a6 a12" order="1"/> | |
| 46 | <bond atomRefs2="a1 a13" order="2"/> | |
| 47 | <bond atomRefs2="a1 a14" order="1"/> | |
| 48 | <bond atomRefs2="a2 a15" order="1"/> | |
| 49 | <bond atomRefs2="a8 a16" order="1"/> | |
| 50 | <bond atomRefs2="a8 a17" order="1"/> | |
| 51 | <bond atomRefs2="a14 a18" order="1"/> | |
| 52 | <bond atomRefs2="a6 a19" order="1"/> | |
| 53 | <bond atomRefs2="a12 a20" order="1"/> | |
| 54 | <bond atomRefs2="a12 a21" order="1"/> | |
| 55 | <bond atomRefs2="a12 a22" order="1"/> | |
| 56 | </bondArray> | |
| 57 | <propertyList> | |
| 58 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">131.1729</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">131.0946287</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:mp" title="Melting point"> | |
| 65 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 66 | </property> | |
| 67 | </propertyList> | |
| 68 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2_6-diaminohexanoic_acid"> | |
| 7 | <formula concise=" C 6 H 14 N 2 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2,6-Diaminohexanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.104408" y3="1.383893" z3="-1.560263"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.328363" y3="2.073468" z3="-2.159125"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.548096" y3="0.575963" z3="-0.332678"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.524702" y3="-0.404521" z3="0.115244"/> | |
| 15 | <atom id="a5" elementType="N" x3="-0.971297" y3="2.339748" z3="-1.210552"/> | |
| 16 | <atom id="a6" elementType="O" x3="1.707530" y3="3.220738" z3="-2.003070"/> | |
| 17 | <atom id="a7" elementType="O" x3="2.083588" y3="1.308719" z3="-2.978047"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.328206" y3="0.690068" z3="-2.325449"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.818161" y3="1.253764" z3="0.503452"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.476425" y3="0.020855" z3="-0.578267"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.463725" y3="0.134628" z3="0.353245"/> | |
| 22 | <atom id="a12" elementType="C" x3="-0.064112" y3="-1.200473" z3="1.325399"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.211542" y3="2.884963" z3="-2.010558"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.676554" y3="2.941766" z3="-0.470464"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.827362" y3="1.809408" z3="-3.299633"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.778868" y3="-1.094135" z3="-0.715218"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.182829" y3="-0.509620" z3="2.157545"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.880798" y3="-1.732125" z3="1.090380"/> | |
| 29 | <atom id="a19" elementType="C" x3="-1.138371" y3="-2.194673" z3="1.761037"/> | |
| 30 | <atom id="a20" elementType="N" x3="-0.781735" y3="-3.003785" z3="2.939545"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.372950" y3="-2.894232" z3="0.933684"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.083066" y3="-1.663190" z3="1.993712"/> | |
| 33 | <atom id="a23" elementType="H" x3="-0.605175" y3="-2.406183" z3="3.720523"/> | |
| 34 | <atom id="a24" elementType="H" x3="0.042742" y3="-3.535042" z3="2.749557"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a1 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a1 a5" order="1"/> | |
| 41 | <bond atomRefs2="a2 a6" order="2"/> | |
| 42 | <bond atomRefs2="a2 a7" order="1"/> | |
| 43 | <bond atomRefs2="a1 a8" order="1"/> | |
| 44 | <bond atomRefs2="a3 a9" order="1"/> | |
| 45 | <bond atomRefs2="a3 a10" order="1"/> | |
| 46 | <bond atomRefs2="a4 a11" order="1"/> | |
| 47 | <bond atomRefs2="a4 a12" order="1"/> | |
| 48 | <bond atomRefs2="a5 a13" order="1"/> | |
| 49 | <bond atomRefs2="a5 a14" order="1"/> | |
| 50 | <bond atomRefs2="a7 a15" order="1"/> | |
| 51 | <bond atomRefs2="a4 a16" order="1"/> | |
| 52 | <bond atomRefs2="a12 a17" order="1"/> | |
| 53 | <bond atomRefs2="a12 a18" order="1"/> | |
| 54 | <bond atomRefs2="a12 a19" order="1"/> | |
| 55 | <bond atomRefs2="a19 a20" order="1"/> | |
| 56 | <bond atomRefs2="a19 a21" order="1"/> | |
| 57 | <bond atomRefs2="a19 a22" order="1"/> | |
| 58 | <bond atomRefs2="a20 a23" order="1"/> | |
| 59 | <bond atomRefs2="a20 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">146.1876</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">146.1055277</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:mp" title="Melting point"> | |
| 69 | <!-- decomposition --> | |
| 70 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">215</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-amino-4-methylsulfanylbutanoic_acid"> | |
| 7 | <formula concise=" C 5 H 11 N 1 O 2 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Amino-4-methylsulfanylbutanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.969676" y3="0.311569" z3="-1.577441"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.076813" y3="-0.604309" z3="-0.743482"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.282665" y3="0.257205" z3="0.250005"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.965425" y3="0.989739" z3="0.727599"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.480556" y3="0.862436" z3="-0.283201"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.379103" y3="-0.592748" z3="1.319008"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.048726" y3="-1.342987" z3="0.857371"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.381941" y3="-1.165801" z3="1.883898"/> | |
| 19 | <atom id="a9" elementType="S" x3="-1.277700" y3="0.375096" z3="2.570177"/> | |
| 20 | <atom id="a10" elementType="C" x3="-2.781808" y3="0.859915" z3="1.705778"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.590181" y3="1.512854" z3="0.846380"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.360135" y3="0.001998" z3="1.344570"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.408871" y3="1.414113" z3="2.414603"/> | |
| 24 | <atom id="a14" elementType="N" x3="0.168830" y3="-1.426257" z3="-1.576297"/> | |
| 25 | <atom id="a15" elementType="O" x3="3.129613" y3="0.681331" z3="-0.992397"/> | |
| 26 | <atom id="a16" elementType="O" x3="1.775390" y3="0.741139" z3="-2.700892"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.724613" y3="-1.321700" z3="-0.177855"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.701561" y3="-1.970736" z3="-2.220262"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.467936" y3="-0.842732" z3="-2.077579"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.618487" y3="1.259875" z3="-1.569982"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a14" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a3 a5" order="1"/> | |
| 38 | <bond atomRefs2="a3 a6" order="1"/> | |
| 39 | <bond atomRefs2="a6 a7" order="1"/> | |
| 40 | <bond atomRefs2="a6 a8" order="1"/> | |
| 41 | <bond atomRefs2="a6 a9" order="1"/> | |
| 42 | <bond atomRefs2="a9 a10" order="1"/> | |
| 43 | <bond atomRefs2="a10 a11" order="1"/> | |
| 44 | <bond atomRefs2="a10 a12" order="1"/> | |
| 45 | <bond atomRefs2="a10 a13" order="1"/> | |
| 46 | <bond atomRefs2="a1 a15" order="1"/> | |
| 47 | <bond atomRefs2="a1 a16" order="2"/> | |
| 48 | <bond atomRefs2="a2 a17" order="1"/> | |
| 49 | <bond atomRefs2="a14 a18" order="1"/> | |
| 50 | <bond atomRefs2="a14 a19" order="1"/> | |
| 51 | <bond atomRefs2="a15 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">149.2113</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">149.0510496</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-amino-3-phenylpropanoic_acid"> | |
| 7 | <formula concise=" C 9 H 11 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Amino-3-phenylpropanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.675759" y3="-0.846384" z3="-1.481216"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.204978" y3="-0.625310" z3="-1.112704"/> | |
| 13 | <atom id="a3" elementType="N" x3="0.443989" y3="-0.406157" z3="-2.372955"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.978475" y3="0.571626" z3="-0.174390"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.800065" y3="0.625455" z3="0.574313"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.026081" y3="1.528092" z3="-0.735810"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.329895" y3="0.451127" z3="0.538215"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.433770" y3="1.193072" z3="0.116261"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.344941" y3="1.867264" z3="-0.744095"/> | |
| 20 | <atom id="a10" elementType="C" x3="-2.646769" y3="1.079719" z3="0.787233"/> | |
| 21 | <atom id="a11" elementType="H" x3="-3.510298" y3="1.664685" z3="0.453629"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.764424" y3="0.226929" z3="1.879275"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.720084" y3="0.139962" z3="2.406611"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.665818" y3="-0.514771" z3="2.302220"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.756408" y3="-1.186150" z3="3.162529"/> | |
| 26 | <atom id="a16" elementType="C" x3="-0.451658" y3="-0.404167" z3="1.635238"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.413453" y3="-0.987473" z3="1.970949"/> | |
| 28 | <atom id="a18" elementType="O" x3="3.097057" y3="-1.675038" z3="-2.261351"/> | |
| 29 | <atom id="a19" elementType="O" x3="3.696779" y3="-0.153318" z3="-0.932177"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.880952" y3="-1.557119" z3="-0.574146"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.522012" y3="-0.291228" z3="-2.147547"/> | |
| 32 | <atom id="a22" elementType="H" x3="0.561603" y3="-1.186502" z3="-2.983009"/> | |
| 33 | <atom id="a23" elementType="H" x3="3.366885" y3="0.485689" z3="-0.307072"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="1"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a2 a4" order="1"/> | |
| 39 | <bond atomRefs2="a4 a5" order="1"/> | |
| 40 | <bond atomRefs2="a4 a6" order="1"/> | |
| 41 | <bond atomRefs2="a4 a7" order="1"/> | |
| 42 | <bond atomRefs2="a7 a8" order="1"/> | |
| 43 | <bond atomRefs2="a7 a16" order="2"/> | |
| 44 | <bond atomRefs2="a8 a9" order="1"/> | |
| 45 | <bond atomRefs2="a8 a10" order="2"/> | |
| 46 | <bond atomRefs2="a10 a11" order="1"/> | |
| 47 | <bond atomRefs2="a10 a12" order="1"/> | |
| 48 | <bond atomRefs2="a12 a13" order="1"/> | |
| 49 | <bond atomRefs2="a12 a14" order="2"/> | |
| 50 | <bond atomRefs2="a14 a15" order="1"/> | |
| 51 | <bond atomRefs2="a14 a16" order="1"/> | |
| 52 | <bond atomRefs2="a16 a17" order="1"/> | |
| 53 | <bond atomRefs2="a1 a18" order="2"/> | |
| 54 | <bond atomRefs2="a1 a19" order="1"/> | |
| 55 | <bond atomRefs2="a2 a20" order="1"/> | |
| 56 | <bond atomRefs2="a3 a21" order="1"/> | |
| 57 | <bond atomRefs2="a3 a22" order="1"/> | |
| 58 | <bond atomRefs2="a19 a23" order="1"/> | |
| 59 | </bondArray> | |
| 60 | <propertyList> | |
| 61 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">165.1891</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">165.0789786</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:mp" title="Melting point"> | |
| 68 | <!-- decomposition --> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">266</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-pyrrolidine-2-carboxylic_acid"> | |
| 7 | <formula concise=" C 5 H 9 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-Pyrrolidine-2-carboxylic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-0.729555" y3="0.356821" z3="-1.573875"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.364062" y3="-0.211890" z3="-0.679783"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.936134" y3="-1.612855" z3="-0.818543"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.579599" y3="-2.499351" z3="-1.576270"/> | |
| 15 | <atom id="a5" elementType="O" x3="-2.011228" y3="-1.912848" z3="-0.052172"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.275410" y3="-2.813476" z3="-0.217226"/> | |
| 17 | <atom id="a7" elementType="N" x3="1.129589" y3="-0.304659" z3="-0.651428"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.658033" y3="0.726661" z3="0.282642"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.294808" y3="0.194419" z3="1.014777"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.313854" y3="1.458937" z3="-0.227111"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.459203" y3="1.398757" z3="0.949230"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.329017" y3="2.434779" z3="0.582516"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.595808" y3="1.487783" z3="2.042169"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.752097" y3="0.537483" z3="0.602062"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.665357" y3="1.142779" z3="0.458323"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.982417" y3="-0.160306" z3="1.429856"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.515548" y3="-0.223035" z3="-1.565166"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a2 a7" order="1"/> | |
| 33 | <bond atomRefs2="a2 a14" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a3 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="1"/> | |
| 37 | <bond atomRefs2="a7 a8" order="1"/> | |
| 38 | <bond atomRefs2="a7 a17" order="1"/> | |
| 39 | <bond atomRefs2="a8 a9" order="1"/> | |
| 40 | <bond atomRefs2="a8 a10" order="1"/> | |
| 41 | <bond atomRefs2="a8 a11" order="1"/> | |
| 42 | <bond atomRefs2="a11 a12" order="1"/> | |
| 43 | <bond atomRefs2="a11 a13" order="1"/> | |
| 44 | <bond atomRefs2="a11 a14" order="1"/> | |
| 45 | <bond atomRefs2="a14 a15" order="1"/> | |
| 46 | <bond atomRefs2="a14 a16" order="1"/> | |
| 47 | </bondArray> | |
| 48 | <propertyList> | |
| 49 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">115.1305</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">115.0633285</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:mp" title="Melting point"> | |
| 56 | <!-- decomposition --> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">223</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-amino-3-hydroxypropanoic_acid"> | |
| 7 | <formula concise=" C 3 H 7 N 1 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Amino-3-hydroxypropanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.166158" y3="0.316457" z3="-0.719852"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.240596" y3="-0.040045" z3="-0.199618"/> | |
| 13 | <atom id="a3" elementType="N" x3="0.624731" y3="-1.234473" z3="0.593943"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.407490" y3="-1.007934" z3="1.170126"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.140155" y3="-1.513330" z3="1.172961"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.343220" y3="1.109668" z3="0.651859"/> | |
| 17 | <atom id="a7" elementType="O" x3="0.589525" y3="1.592395" z3="1.579037"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.742685" y3="-0.460434" z3="-1.293027"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.717887" y3="0.148083" z3="-1.681547"/> | |
| 20 | <atom id="a10" elementType="O" x3="-0.574912" y3="-1.598244" z3="-1.997877"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.159809" y3="-2.100407" z3="-1.665279"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.180821" y3="0.768284" z3="1.287427"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.722629" y3="1.920834" z3="0.000964"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.234000" y3="2.099146" z3="1.100882"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a2 a6" order="1"/> | |
| 30 | <bond atomRefs2="a2 a8" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a3 a5" order="1"/> | |
| 33 | <bond atomRefs2="a6 a7" order="1"/> | |
| 34 | <bond atomRefs2="a8 a9" order="2"/> | |
| 35 | <bond atomRefs2="a8 a10" order="1"/> | |
| 36 | <bond atomRefs2="a10 a11" order="1"/> | |
| 37 | <bond atomRefs2="a6 a12" order="1"/> | |
| 38 | <bond atomRefs2="a6 a13" order="1"/> | |
| 39 | <bond atomRefs2="a7 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">105.0926</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">105.0425931</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <!-- decomposition --> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">222</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R_3S-2-amino-3-hydroxybutanoic_acid"> | |
| 7 | <formula concise=" C 4 H 9 N 1 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2R,3S)-2-Amino-3-hydroxybutanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="1.804580" y3="-0.521555" z3="1.143403"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.694321" y3="0.193802" z3="0.663525"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.099434" y3="1.587475" z3="0.184481"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.061202" y3="-0.561920" z3="-0.471103"/> | |
| 15 | <atom id="a5" elementType="N" x3="-0.140444" y3="-2.015178" z3="-0.200914"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.426178" y3="0.088304" z3="-0.683179"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.362877" y3="-0.173176" z3="0.258651"/> | |
| 18 | <atom id="a8" elementType="O" x3="-1.786311" y3="0.801677" z3="-1.600542"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.371033" y3="-0.706146" z3="0.403978"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.060140" y3="0.259901" z3="1.578521"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.767280" y3="1.546013" z3="-0.687130"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.626627" y3="2.138442" z3="0.974258"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.220065" y3="2.178747" z3="-0.100909"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.515989" y3="-0.465353" z3="-1.426744"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.795361" y3="-2.438885" z3="-0.822167"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.410960" y3="-2.184665" z3="0.744655"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.176137" y3="0.272515" z3="0.041217"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a2 a4" order="1"/> | |
| 33 | <bond atomRefs2="a4 a5" order="1"/> | |
| 34 | <bond atomRefs2="a4 a6" order="1"/> | |
| 35 | <bond atomRefs2="a6 a7" order="1"/> | |
| 36 | <bond atomRefs2="a6 a8" order="2"/> | |
| 37 | <bond atomRefs2="a1 a9" order="1"/> | |
| 38 | <bond atomRefs2="a2 a10" order="1"/> | |
| 39 | <bond atomRefs2="a3 a11" order="1"/> | |
| 40 | <bond atomRefs2="a3 a12" order="1"/> | |
| 41 | <bond atomRefs2="a3 a13" order="1"/> | |
| 42 | <bond atomRefs2="a4 a14" order="1"/> | |
| 43 | <bond atomRefs2="a5 a15" order="1"/> | |
| 44 | <bond atomRefs2="a5 a16" order="1"/> | |
| 45 | <bond atomRefs2="a7 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">119.1192</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">119.0582432</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <!-- decomposition --> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">272</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-amino-3-1H-indol-3-yl_propanoic_acid"> | |
| 7 | <formula concise=" C 11 H 12 N 2 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Amino-3-(1H-indol-3-yl)propanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="2.460741" y3="-0.913404" z3="-0.949919"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.142226" y3="-0.797263" z3="-1.622630"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.271440" y3="-1.336666" z3="-3.048631"/> | |
| 14 | <atom id="a4" elementType="O" x3="2.310182" y3="-0.992629" z3="-3.839995"/> | |
| 15 | <atom id="a5" elementType="O" x3="0.501829" y3="-2.061865" z3="-3.643532"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.003053" y3="-1.486729" z3="-0.866670"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.933056" y3="-1.420853" z3="-1.467600"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.203726" y3="-2.569638" z3="-0.745773"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.235810" y3="-0.861371" z3="0.452512"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.840060" y3="0.429164" z3="0.679688"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.906895" y3="0.624258" z3="2.084594"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.439864" y3="1.795046" z3="2.642649"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.482843" y3="1.937823" z3="3.726564"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.906795" y3="2.755179" z3="1.768768"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.329158" y3="3.685995" z3="2.161816"/> | |
| 26 | <atom id="a16" elementType="C" x3="-1.858012" y3="2.567393" z3="0.373261"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.250257" y3="3.355240" z3="-0.278354"/> | |
| 28 | <atom id="a18" elementType="C" x3="-1.333283" y3="1.418026" z3="-0.181301"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.303139" y3="1.266212" z3="-1.265446"/> | |
| 30 | <atom id="a20" elementType="N" x3="-0.418258" y3="-0.550970" z3="2.698218"/> | |
| 31 | <atom id="a21" elementType="C" x3="0.044442" y3="-1.418264" z3="1.685256"/> | |
| 32 | <atom id="a22" elementType="H" x3="0.491167" y3="-2.389218" z3="1.904593"/> | |
| 33 | <atom id="a23" elementType="H" x3="-0.120016" y3="-0.594573" z3="3.638345"/> | |
| 34 | <atom id="a24" elementType="H" x3="2.647739" y3="-1.873135" z3="-0.743823"/> | |
| 35 | <atom id="a25" elementType="H" x3="2.435665" y3="-0.395392" z3="-0.096631"/> | |
| 36 | <atom id="a26" elementType="H" x3="0.910224" y3="0.296449" z3="-1.705513"/> | |
| 37 | <atom id="a27" elementType="H" x3="2.941120" y3="-0.468814" z3="-3.360446"/> | |
| 38 | </atomArray> | |
| 39 | <bondArray> | |
| 40 | <bond atomRefs2="a1 a2" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a2 a6" order="1"/> | |
| 43 | <bond atomRefs2="a3 a4" order="1"/> | |
| 44 | <bond atomRefs2="a3 a5" order="2"/> | |
| 45 | <bond atomRefs2="a6 a7" order="1"/> | |
| 46 | <bond atomRefs2="a6 a8" order="1"/> | |
| 47 | <bond atomRefs2="a6 a9" order="1"/> | |
| 48 | <bond atomRefs2="a9 a10" order="1"/> | |
| 49 | <bond atomRefs2="a9 a21" order="2"/> | |
| 50 | <bond atomRefs2="a10 a11" order="1"/> | |
| 51 | <bond atomRefs2="a10 a18" order="2"/> | |
| 52 | <bond atomRefs2="a11 a12" order="2"/> | |
| 53 | <bond atomRefs2="a11 a20" order="1"/> | |
| 54 | <bond atomRefs2="a12 a13" order="1"/> | |
| 55 | <bond atomRefs2="a12 a14" order="1"/> | |
| 56 | <bond atomRefs2="a14 a15" order="1"/> | |
| 57 | <bond atomRefs2="a14 a16" order="2"/> | |
| 58 | <bond atomRefs2="a16 a17" order="1"/> | |
| 59 | <bond atomRefs2="a16 a18" order="1"/> | |
| 60 | <bond atomRefs2="a18 a19" order="1"/> | |
| 61 | <bond atomRefs2="a20 a21" order="1"/> | |
| 62 | <bond atomRefs2="a20 a23" order="1"/> | |
| 63 | <bond atomRefs2="a21 a22" order="1"/> | |
| 64 | <bond atomRefs2="a1 a24" order="1"/> | |
| 65 | <bond atomRefs2="a1 a25" order="1"/> | |
| 66 | <bond atomRefs2="a2 a26" order="1"/> | |
| 67 | <bond atomRefs2="a4 a27" order="1"/> | |
| 68 | </bondArray> | |
| 69 | <propertyList> | |
| 70 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 71 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">204.2252</scalar> | |
| 72 | </property> | |
| 73 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 74 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">204.0898776</scalar> | |
| 75 | </property> | |
| 76 | <property dictRef="cml:mp" title="Melting point"> | |
| 77 | <!-- decomposition --> | |
| 78 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">283</scalar> | |
| 79 | </property> | |
| 80 | </propertyList> | |
| 81 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-amino-3-4-hydroxyphenyl_propanoic_acid"> | |
| 7 | <formula concise=" C 9 H 11 N 1 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Amino-3-(4-hydroxyphenyl)propanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.999611" y3="-0.851975" z3="-1.161286"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.535984" y3="-0.862670" z3="-0.739999"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.117200" y3="0.572456" z3="-0.373666"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.836217" y3="0.989617" z3="0.359645"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.177633" y3="1.233626" z3="-1.262975"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.256396" y3="0.604764" z3="0.212723"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.331395" y3="1.095976" z3="-0.531901"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.167621" y3="1.458830" z3="-1.553643"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.607943" y3="1.137452" z3="0.010398"/> | |
| 20 | <atom id="a10" elementType="H" x3="-3.449411" y3="1.523645" z3="-0.575989"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.807498" y3="0.679800" z3="1.320350"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.736717" y3="0.188052" z3="2.079303"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.889185" y3="-0.167774" z3="3.104773"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.467672" y3="0.156284" z3="1.517683"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.377085" y3="-0.224027" z3="2.104344"/> | |
| 26 | <atom id="a16" elementType="O" x3="-4.088487" y3="0.746715" z3="1.793032"/> | |
| 27 | <atom id="a17" elementType="H" x3="-4.090575" y3="0.412232" z3="2.681326"/> | |
| 28 | <atom id="a18" elementType="N" x3="0.741131" y3="-1.478182" z3="-1.828549"/> | |
| 29 | <atom id="a19" elementType="O" x3="3.843938" y3="-1.465029" z3="-0.300856"/> | |
| 30 | <atom id="a20" elementType="O" x3="3.509623" y3="-0.357019" z3="-2.149633"/> | |
| 31 | <atom id="a21" elementType="H" x3="1.401310" y3="-1.521688" z3="0.156319"/> | |
| 32 | <atom id="a22" elementType="H" x3="0.838029" y3="-0.948195" z3="-2.669744"/> | |
| 33 | <atom id="a23" elementType="H" x3="-0.219464" y3="-1.492310" z3="-1.555529"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.734603" y3="-1.430580" z3="-0.636126"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a3 a5" order="1"/> | |
| 41 | <bond atomRefs2="a3 a6" order="1"/> | |
| 42 | <bond atomRefs2="a6 a7" order="1"/> | |
| 43 | <bond atomRefs2="a6 a14" order="2"/> | |
| 44 | <bond atomRefs2="a7 a8" order="1"/> | |
| 45 | <bond atomRefs2="a7 a9" order="2"/> | |
| 46 | <bond atomRefs2="a9 a10" order="1"/> | |
| 47 | <bond atomRefs2="a9 a11" order="1"/> | |
| 48 | <bond atomRefs2="a11 a12" order="2"/> | |
| 49 | <bond atomRefs2="a11 a16" order="1"/> | |
| 50 | <bond atomRefs2="a12 a13" order="1"/> | |
| 51 | <bond atomRefs2="a12 a14" order="1"/> | |
| 52 | <bond atomRefs2="a14 a15" order="1"/> | |
| 53 | <bond atomRefs2="a16 a17" order="1"/> | |
| 54 | <bond atomRefs2="a2 a18" order="1"/> | |
| 55 | <bond atomRefs2="a1 a19" order="1"/> | |
| 56 | <bond atomRefs2="a1 a20" order="2"/> | |
| 57 | <bond atomRefs2="a2 a21" order="1"/> | |
| 58 | <bond atomRefs2="a18 a22" order="1"/> | |
| 59 | <bond atomRefs2="a18 a23" order="1"/> | |
| 60 | <bond atomRefs2="a19 a24" order="1"/> | |
| 61 | </bondArray> | |
| 62 | <propertyList> | |
| 63 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">181.1885</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">181.0738932</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:mp" title="Melting point"> | |
| 70 | <!-- decomposition --> | |
| 71 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 72 | </property> | |
| 73 | </propertyList> | |
| 74 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-amino-3-methylbutanoic_acid"> | |
| 7 | <formula concise=" C 5 H 11 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Amino-3-methylbutanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.374955" y3="0.315825" z3="-0.884766"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.590923" y3="-0.401559" z3="-0.529621"/> | |
| 13 | <atom id="a3" elementType="N" x3="1.297552" y3="-1.628231" z3="-0.088880"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.012165" y3="-1.380660" z3="0.562943"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.656921" y3="-2.259492" z3="0.345215"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.257600" y3="0.291336" z3="0.562416"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.048981" y3="-0.418194" z3="0.910782"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.933309" y3="1.533300" z3="0.001597"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.198594" y3="2.270130" z3="-0.350773"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.552206" y3="2.024689" z3="0.763953"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.589339" y3="1.291017" z3="-0.845008"/> | |
| 22 | <atom id="a12" elementType="C" x3="0.603505" y3="0.681492" z3="1.754743"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.457261" y3="1.304262" z3="1.453986"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.001513" y3="-0.193967" z3="2.285293"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.020294" y3="1.258527" z3="2.485270"/> | |
| 26 | <atom id="a16" elementType="C" x3="-0.272304" y3="-0.779308" z3="-1.730454"/> | |
| 27 | <atom id="a17" elementType="O" x3="-0.177113" y3="-0.379137" z3="-2.875701"/> | |
| 28 | <atom id="a18" elementType="O" x3="-1.266585" y3="-1.669837" z3="-1.502458"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.719060" y3="-1.860192" z3="-2.318536"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a2 a6" order="1"/> | |
| 35 | <bond atomRefs2="a2 a16" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a3 a5" order="1"/> | |
| 38 | <bond atomRefs2="a6 a7" order="1"/> | |
| 39 | <bond atomRefs2="a6 a8" order="1"/> | |
| 40 | <bond atomRefs2="a6 a12" order="1"/> | |
| 41 | <bond atomRefs2="a8 a9" order="1"/> | |
| 42 | <bond atomRefs2="a8 a10" order="1"/> | |
| 43 | <bond atomRefs2="a8 a11" order="1"/> | |
| 44 | <bond atomRefs2="a12 a13" order="1"/> | |
| 45 | <bond atomRefs2="a12 a14" order="1"/> | |
| 46 | <bond atomRefs2="a12 a15" order="1"/> | |
| 47 | <bond atomRefs2="a16 a17" order="2"/> | |
| 48 | <bond atomRefs2="a16 a18" order="1"/> | |
| 49 | <bond atomRefs2="a18 a19" order="1"/> | |
| 50 | </bondArray> | |
| 51 | <propertyList> | |
| 52 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">117.1463</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">117.0789786</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:mp" title="Melting point"> | |
| 59 | <!-- decomposition --> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">295</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_S-2-amino-3-4-nitrophenylpropanoic_acid"> | |
| 7 | <formula concise=" C 9 H 10 N 2 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(S)-2-Amino-3-(4-nitrophenyl)propanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.517688" y3="-0.726804" z3="0.166708"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.668088" y3="-2.091804" z3="-0.042392"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.562788" y3="-2.942904" z3="0.069608"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.692412" y3="-2.411104" z3="0.390608"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.834112" y3="-1.046304" z3="0.596108"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.267788" y3="-0.194804" z3="0.485108"/> | |
| 17 | <atom id="a7" elementType="N" x3="0.720088" y3="-4.413704" z3="-0.154292"/> | |
| 18 | <atom id="a8" elementType="O" x3="1.814288" y3="-4.863004" z3="-0.433692"/> | |
| 19 | <atom id="a9" elementType="O" x3="-0.248712" y3="-5.140804" z3="-0.052592"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.103188" y3="1.272396" z3="0.719008"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.600612" y3="1.955696" z3="-0.465592"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.059012" y3="3.343996" z3="-0.022792"/> | |
| 23 | <atom id="a13" elementType="O" x3="-0.514512" y3="4.417096" z3="-0.209092"/> | |
| 24 | <atom id="a14" elementType="O" x3="-2.226712" y3="3.376796" z3="0.656308"/> | |
| 25 | <atom id="a15" elementType="N" x3="0.283588" y3="1.995796" z3="-1.651492"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.387588" y3="-0.065304" z3="0.072008"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.660088" y3="-2.491204" z3="-0.296992"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.571612" y3="-3.064504" z3="0.482708"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.818712" y3="-0.633104" z3="0.847508"/> | |
| 30 | <atom id="a20" elementType="H" x3="1.086388" y3="1.747296" z3="0.917908"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.496112" y3="1.422396" z3="1.640508"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.499012" y3="1.352696" z3="-0.756692"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.440812" y3="4.272396" z3="0.900008"/> | |
| 34 | <atom id="a24" elementType="H" x3="1.121988" y3="2.497696" z3="-1.445692"/> | |
| 35 | <atom id="a25" elementType="H" x3="-0.191212" y3="2.431096" z3="-2.412792"/> | |
| 36 | </atomArray> | |
| 37 | <bondArray> | |
| 38 | <bond atomRefs2="a1 a2" order="1"/> | |
| 39 | <bond atomRefs2="a6 a1" order="2"/> | |
| 40 | <bond atomRefs2="a1 a16" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="2"/> | |
| 42 | <bond atomRefs2="a2 a17" order="1"/> | |
| 43 | <bond atomRefs2="a3 a4" order="1"/> | |
| 44 | <bond atomRefs2="a3 a7" order="1"/> | |
| 45 | <bond atomRefs2="a4 a5" order="2"/> | |
| 46 | <bond atomRefs2="a4 a18" order="1"/> | |
| 47 | <bond atomRefs2="a5 a6" order="1"/> | |
| 48 | <bond atomRefs2="a5 a19" order="1"/> | |
| 49 | <bond atomRefs2="a6 a10" order="1"/> | |
| 50 | <bond atomRefs2="a7 a8" order="2"/> | |
| 51 | <bond atomRefs2="a7 a9" order="2"/> | |
| 52 | <bond atomRefs2="a10 a11" order="1"/> | |
| 53 | <bond atomRefs2="a10 a20" order="1"/> | |
| 54 | <bond atomRefs2="a10 a21" order="1"/> | |
| 55 | <bond atomRefs2="a11 a12" order="1"/> | |
| 56 | <bond atomRefs2="a11 a15" order="1"/> | |
| 57 | <bond atomRefs2="a11 a22" order="1"/> | |
| 58 | <bond atomRefs2="a12 a13" order="2"/> | |
| 59 | <bond atomRefs2="a12 a14" order="1"/> | |
| 60 | <bond atomRefs2="a14 a23" order="1"/> | |
| 61 | <bond atomRefs2="a15 a24" order="1"/> | |
| 62 | <bond atomRefs2="a15 a25" order="1"/> | |
| 63 | </bondArray> | |
| 64 | <propertyList> | |
| 65 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">210.1867</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">210.0640568</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-aminopropanoic_acid"> | |
| 7 | <formula concise=" C 3 H 7 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Aminopropanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.024297" y3="-0.294650" z3="1.111081"/> | |
| 12 | <atom id="a2" elementType="N" x3="1.637375" y3="-0.344863" z3="0.192489"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.961228" y3="0.430809" z3="-0.346922"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.157452" y3="-0.323162" z3="0.291873"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.127680" y3="-1.245222" z3="0.859526"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.403904" y3="0.902348" z3="1.006526"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.026766" y3="0.968940" z3="2.036234"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.139652" y3="1.839088" z3="0.496361"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.499153" y3="0.858661" z3="1.064285"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.421955" y3="-0.388793" z3="-1.115216"/> | |
| 21 | <atom id="a11" elementType="O" x3="-0.196476" y3="0.328939" z3="-2.072022"/> | |
| 22 | <atom id="a12" elementType="O" x3="-1.327113" y3="-1.374172" z3="-1.312093"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.637652" y3="-1.357923" z3="-2.212124"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a2 a4" order="1"/> | |
| 29 | <bond atomRefs2="a4 a5" order="1"/> | |
| 30 | <bond atomRefs2="a4 a6" order="1"/> | |
| 31 | <bond atomRefs2="a4 a10" order="1"/> | |
| 32 | <bond atomRefs2="a6 a7" order="1"/> | |
| 33 | <bond atomRefs2="a6 a8" order="1"/> | |
| 34 | <bond atomRefs2="a6 a9" order="1"/> | |
| 35 | <bond atomRefs2="a10 a11" order="2"/> | |
| 36 | <bond atomRefs2="a10 a12" order="1"/> | |
| 37 | <bond atomRefs2="a12 a13" order="1"/> | |
| 38 | </bondArray> | |
| 39 | <propertyList> | |
| 40 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">89.0932</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">89.0476785</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:mp" title="Melting point"> | |
| 47 | <!-- decomposition --> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">314</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S_3R-2-amino-3-methylpentanoic_acid"> | |
| 7 | <formula concise=" C 6 H 13 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S,3R)-2-Amino-3-methylpentanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.370417" y3="0.203649" z3="-0.155982"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.123838" y3="-0.670875" z3="-0.099253"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.135638" y3="0.225912" z3="-0.151284"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.372543" y3="-0.600152" z3="-0.519803"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.544898" y3="0.295766" z3="-0.857297"/> | |
| 16 | <atom id="a6" elementType="O" x3="2.933058" y3="0.814592" z3="0.733895"/> | |
| 17 | <atom id="a7" elementType="O" x3="2.919543" y3="0.322554" z3="-1.387538"/> | |
| 18 | <atom id="a8" elementType="N" x3="1.235432" y3="-1.584700" z3="1.060983"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.111848" y3="-1.340005" z3="-0.999410"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.029091" y3="0.967992" z3="-0.972834"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.386454" y3="0.995541" z3="1.134989"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.644976" y3="-1.274444" z3="0.317114"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.146991" y3="-1.263176" z3="-1.378853"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.385951" y3="0.836395" z3="-1.799449"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.695301" y3="1.051874" z3="-0.068013"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.473989" y3="-0.277628" z3="-0.957916"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.694678" y3="0.874257" z3="-1.346598"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.392801" y3="-2.115651" z3="1.136548"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.377378" y3="-1.067626" z3="1.904343"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.312958" y3="1.587120" z3="1.036419"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.435200" y3="1.684251" z3="1.368234"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.523586" y3="0.334354" z3="2.001703"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a3 a4" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a1 a6" order="2"/> | |
| 40 | <bond atomRefs2="a1 a7" order="1"/> | |
| 41 | <bond atomRefs2="a2 a8" order="1"/> | |
| 42 | <bond atomRefs2="a2 a9" order="1"/> | |
| 43 | <bond atomRefs2="a3 a10" order="1"/> | |
| 44 | <bond atomRefs2="a3 a11" order="1"/> | |
| 45 | <bond atomRefs2="a4 a12" order="1"/> | |
| 46 | <bond atomRefs2="a4 a13" order="1"/> | |
| 47 | <bond atomRefs2="a5 a14" order="1"/> | |
| 48 | <bond atomRefs2="a5 a15" order="1"/> | |
| 49 | <bond atomRefs2="a5 a16" order="1"/> | |
| 50 | <bond atomRefs2="a17 a7" order="1"/> | |
| 51 | <bond atomRefs2="a8 a18" order="1"/> | |
| 52 | <bond atomRefs2="a8 a19" order="1"/> | |
| 53 | <bond atomRefs2="a11 a20" order="1"/> | |
| 54 | <bond atomRefs2="a11 a21" order="1"/> | |
| 55 | <bond atomRefs2="a11 a22" order="1"/> | |
| 56 | </bondArray> | |
| 57 | <propertyList> | |
| 58 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">131.1729</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">131.0946287</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:mp" title="Melting point"> | |
| 65 | <!-- decomposition --> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">290</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-amino-5-diaminomethylideneaminopentanoic_acid"> | |
| 7 | <formula concise=" C 6 H 14 N 4 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Amino-5-(diaminomethylideneamino)pentanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="1.154580" y3="-2.987622" z3="-0.986742"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.630637" y3="-1.614994" z3="-1.281822"/> | |
| 13 | <atom id="a3" elementType="C" x3="3.154959" y3="-1.643142" z3="-1.291372"/> | |
| 14 | <atom id="a4" elementType="O" x3="3.920351" y3="-1.973858" z3="-0.404581"/> | |
| 15 | <atom id="a5" elementType="O" x3="3.723884" y3="-1.226157" z3="-2.444921"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.165332" y3="-0.538577" z3="-0.288943"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.766587" y3="0.380778" z3="-0.441211"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.372172" y3="-0.857767" z3="0.753794"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.310007" y3="-0.208159" z3="-0.455518"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.930651" y3="-1.111668" z3="-0.285861"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.511140" y3="0.099572" z3="-1.502779"/> | |
| 22 | <atom id="a12" elementType="C" x3="-0.716641" y3="0.898386" z3="0.513514"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.118006" y3="1.814539" z3="0.319257"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.486710" y3="0.594074" z3="1.554937"/> | |
| 25 | <atom id="a15" elementType="N" x3="-2.179645" y3="1.155575" z3="0.409416"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.429660" y3="1.330879" z3="-0.542819"/> | |
| 27 | <atom id="a17" elementType="C" x3="-2.678418" y3="2.203447" z3="1.283479"/> | |
| 28 | <atom id="a18" elementType="N" x3="-3.188286" y3="3.258289" z3="0.724049"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.609214" y3="3.933416" z3="1.312056"/> | |
| 30 | <atom id="a20" elementType="N" x3="-2.545026" y3="1.992192" z3="2.699060"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.426057" y3="1.032005" z3="2.938636"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.302505" y3="2.395163" z3="3.206794"/> | |
| 33 | <atom id="a23" elementType="H" x3="0.156760" y3="-3.002297" z3="-1.018420"/> | |
| 34 | <atom id="a24" elementType="H" x3="1.462897" y3="-3.275251" z3="-0.081362"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.251586" y3="-1.363699" z3="-2.305761"/> | |
| 36 | <atom id="a26" elementType="H" x3="4.672218" y3="-1.285123" z3="-2.382877"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a2 a6" order="1"/> | |
| 42 | <bond atomRefs2="a3 a4" order="2"/> | |
| 43 | <bond atomRefs2="a3 a5" order="1"/> | |
| 44 | <bond atomRefs2="a6 a7" order="1"/> | |
| 45 | <bond atomRefs2="a6 a8" order="1"/> | |
| 46 | <bond atomRefs2="a6 a9" order="1"/> | |
| 47 | <bond atomRefs2="a9 a10" order="1"/> | |
| 48 | <bond atomRefs2="a9 a11" order="1"/> | |
| 49 | <bond atomRefs2="a9 a12" order="1"/> | |
| 50 | <bond atomRefs2="a12 a13" order="1"/> | |
| 51 | <bond atomRefs2="a12 a14" order="1"/> | |
| 52 | <bond atomRefs2="a12 a15" order="1"/> | |
| 53 | <bond atomRefs2="a15 a16" order="1"/> | |
| 54 | <bond atomRefs2="a15 a17" order="1"/> | |
| 55 | <bond atomRefs2="a17 a18" order="2"/> | |
| 56 | <bond atomRefs2="a17 a20" order="1"/> | |
| 57 | <bond atomRefs2="a18 a19" order="1"/> | |
| 58 | <bond atomRefs2="a20 a21" order="1"/> | |
| 59 | <bond atomRefs2="a20 a22" order="1"/> | |
| 60 | <bond atomRefs2="a1 a23" order="1"/> | |
| 61 | <bond atomRefs2="a1 a24" order="1"/> | |
| 62 | <bond atomRefs2="a2 a25" order="1"/> | |
| 63 | <bond atomRefs2="a5 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">174.2010</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">174.1116757</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-amino-3-carbamoylpropanoic_acid"> | |
| 7 | <formula concise=" C 4 H 8 N 2 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Amino-3-carbamoylpropanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="2.719729" y3="-0.924864" z3="0.217306"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.811006" y3="-0.710666" z3="-0.562619"/> | |
| 13 | <atom id="a3" elementType="O" x3="2.167537" y3="-0.474919" z3="-1.845918"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.309913" y3="-0.646619" z3="-0.296481"/> | |
| 15 | <atom id="a5" elementType="N" x3="-0.112729" y3="-1.958701" z3="0.244521"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.031368" y3="0.557303" z3="0.619055"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.423707" y3="0.370689" z3="1.640921"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.586816" y3="1.442908" z3="0.248379"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.455437" y3="0.840873" z3="0.703834"/> | |
| 20 | <atom id="a10" elementType="O" x3="-2.245177" y3="0.191975" z3="1.383973"/> | |
| 21 | <atom id="a11" elementType="N" x3="-1.980993" y3="1.900674" z3="-0.030782"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.396508" y3="2.464449" z3="-0.596496"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.948312" y3="2.113941" z3="0.005919"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.110713" y3="-0.559988" z3="-1.946084"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.237193" y3="-0.512367" z3="-1.264173"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.105255" y3="-1.969934" z3="0.349924"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.320816" y3="-2.124753" z3="1.128723"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="2"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a2 a4" order="1"/> | |
| 33 | <bond atomRefs2="a4 a5" order="1"/> | |
| 34 | <bond atomRefs2="a4 a6" order="1"/> | |
| 35 | <bond atomRefs2="a6 a7" order="1"/> | |
| 36 | <bond atomRefs2="a6 a8" order="1"/> | |
| 37 | <bond atomRefs2="a6 a9" order="1"/> | |
| 38 | <bond atomRefs2="a9 a10" order="2"/> | |
| 39 | <bond atomRefs2="a9 a11" order="1"/> | |
| 40 | <bond atomRefs2="a11 a12" order="1"/> | |
| 41 | <bond atomRefs2="a11 a13" order="1"/> | |
| 42 | <bond atomRefs2="a3 a14" order="1"/> | |
| 43 | <bond atomRefs2="a4 a15" order="1"/> | |
| 44 | <bond atomRefs2="a5 a16" order="1"/> | |
| 45 | <bond atomRefs2="a5 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">132.1179</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">132.0534921</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <!-- decomposition --> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">280</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-aminobutanedioic_acid"> | |
| 7 | <formula concise=" C 4 H 7 N 1 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Aminobutanedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="-0.528724" y3="-1.286548" z3="0.831845"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.139258" y3="-0.493971" z3="-0.226989"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.621850" y3="-0.844120" z3="-0.359796"/> | |
| 14 | <atom id="a4" elementType="O" x3="1.865279" y3="-2.005991" z3="-1.008105"/> | |
| 15 | <atom id="a5" elementType="O" x3="2.601180" y3="-0.245706" z3="0.043373"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.021696" y3="1.004258" z3="0.056623"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.443978" y3="1.455113" z3="-0.167902"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.158505" y3="1.279374" z3="-1.138703"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.978664" y3="2.182027" z3="0.839674"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.070966" y3="-1.155778" z3="1.708962"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.531296" y3="-2.253093" z3="0.588166"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.371793" y3="-0.742585" z3="-1.193827"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.802876" y3="-2.165601" z3="-1.059124"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.629928" y3="1.589981" z3="-0.623774"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.318336" y3="1.253609" z3="1.084140"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.873085" y3="2.429033" z3="0.625437"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a2 a6" order="1"/> | |
| 32 | <bond atomRefs2="a3 a4" order="1"/> | |
| 33 | <bond atomRefs2="a3 a5" order="2"/> | |
| 34 | <bond atomRefs2="a6 a7" order="1"/> | |
| 35 | <bond atomRefs2="a7 a8" order="2"/> | |
| 36 | <bond atomRefs2="a7 a9" order="1"/> | |
| 37 | <bond atomRefs2="a1 a10" order="1"/> | |
| 38 | <bond atomRefs2="a1 a11" order="1"/> | |
| 39 | <bond atomRefs2="a2 a12" order="1"/> | |
| 40 | <bond atomRefs2="a4 a13" order="1"/> | |
| 41 | <bond atomRefs2="a6 a14" order="1"/> | |
| 42 | <bond atomRefs2="a6 a15" order="1"/> | |
| 43 | <bond atomRefs2="a9 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">133.1027</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">133.0375077</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-amino-3-sulfanylpropanoic_acid"> | |
| 7 | <formula concise=" C 3 H 7 N 1 O 2 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-Amino-3-sulfanylpropanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-0.329347" y3="-1.092942" z3="0.817279"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.041624" y3="-0.383248" z3="0.032615"/> | |
| 13 | <atom id="a3" elementType="N" x3="1.440972" y3="-0.771148" z3="-0.258717"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.811112" y3="-0.207382" z3="-0.995654"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.474104" y3="-1.732003" z3="-0.524241"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.006496" y3="1.046672" z3="0.580323"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.603576" y3="1.726017" z3="-0.045730"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.876561" y3="-0.484181" z3="-1.191526"/> | |
| 19 | <atom id="a9" elementType="O" x3="-0.542170" y3="-0.558757" z3="-2.354795"/> | |
| 20 | <atom id="a10" elementType="O" x3="-2.221043" y3="-0.513884" z3="-1.070532"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.478772" y3="-0.447882" z3="-0.159167"/> | |
| 22 | <atom id="a12" elementType="S" x3="0.443228" y3="1.202314" z3="2.333009"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.041046" y3="1.442313" z3="0.528235"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.680819" y3="0.774110" z3="2.308902"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a2 a6" order="1"/> | |
| 30 | <bond atomRefs2="a2 a8" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a3 a5" order="1"/> | |
| 33 | <bond atomRefs2="a6 a7" order="1"/> | |
| 34 | <bond atomRefs2="a8 a9" order="2"/> | |
| 35 | <bond atomRefs2="a8 a10" order="1"/> | |
| 36 | <bond atomRefs2="a10 a11" order="1"/> | |
| 37 | <bond atomRefs2="a6 a12" order="1"/> | |
| 38 | <bond atomRefs2="a6 a13" order="1"/> | |
| 39 | <bond atomRefs2="a12 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">121.1582</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">121.0197495</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">230</scalar> | |
| 50 | </property> | |
| 51 | </propertyList> | |
| 52 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-aminopentanedioic_acid"> | |
| 7 | <formula concise=" C 5 H 9 N 1 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Aminopentanedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="0.285747" y3="-2.068682" z3="-0.136314"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.573090" y3="-0.720171" z3="-0.700978"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.145135" y3="0.387560" z3="0.269462"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.460146" y3="0.141900" z3="1.304500"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.680041" y3="1.324399" z3="0.010690"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.357807" y3="0.629975" z3="0.216083"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.681390" y3="0.859977" z3="-0.819225"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.919912" y3="-0.276857" z3="0.519332"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.727605" y3="1.790514" z3="1.107165"/> | |
| 20 | <atom id="a10" elementType="O" x3="-1.712600" y3="2.980418" z3="0.851618"/> | |
| 21 | <atom id="a11" elementType="O" x3="-2.136363" y3="1.454040" z3="2.352569"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.336931" y3="2.237746" z3="2.854960"/> | |
| 23 | <atom id="a13" elementType="C" x3="2.077142" y3="-0.659269" z3="-0.954652"/> | |
| 24 | <atom id="a14" elementType="O" x3="2.474213" y3="-1.306372" z3="-2.077906"/> | |
| 25 | <atom id="a15" elementType="O" x3="2.957288" y3="-0.117422" z3="-0.315823"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.393017" y3="-2.759613" z3="-0.847426"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.648080" y3="-2.087987" z3="0.215885"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.053951" y3="-0.554247" z3="-1.683832"/> | |
| 29 | <atom id="a19" elementType="H" x3="3.420918" y3="-1.255912" z3="-2.166109"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a2 a13" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a3 a5" order="1"/> | |
| 37 | <bond atomRefs2="a3 a6" order="1"/> | |
| 38 | <bond atomRefs2="a6 a7" order="1"/> | |
| 39 | <bond atomRefs2="a6 a8" order="1"/> | |
| 40 | <bond atomRefs2="a6 a9" order="1"/> | |
| 41 | <bond atomRefs2="a9 a10" order="2"/> | |
| 42 | <bond atomRefs2="a9 a11" order="1"/> | |
| 43 | <bond atomRefs2="a11 a12" order="1"/> | |
| 44 | <bond atomRefs2="a13 a15" order="2"/> | |
| 45 | <bond atomRefs2="a1 a16" order="1"/> | |
| 46 | <bond atomRefs2="a1 a17" order="1"/> | |
| 47 | <bond atomRefs2="a2 a18" order="1"/> | |
| 48 | <bond atomRefs2="a13 a14" order="1"/> | |
| 49 | <bond atomRefs2="a14 a19" order="1"/> | |
| 50 | </bondArray> | |
| 51 | <propertyList> | |
| 52 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">147.1293</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">147.0531578</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:mp" title="Melting point"> | |
| 59 | <!-- decomposition --> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">205</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-amino-4-carbamoylbutanoic_acid"> | |
| 7 | <formula concise=" C 5 H 10 N 2 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Amino-4-carbamoylbutanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.509262" y3="-1.239644" z3="-0.531499"/> | |
| 12 | <atom id="a2" elementType="N" x3="1.942547" y3="-1.333987" z3="-0.163111"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.088088" y3="0.175014" z3="-0.460238"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.328611" y3="0.613381" z3="0.975141"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.985277" y3="1.976787" z3="1.060003"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.458476" y3="2.608562" z3="0.122556"/> | |
| 17 | <atom id="a7" elementType="N" x3="-1.072459" y3="2.574187" z3="2.320049"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.344907" y3="-1.762244" z3="-1.953649"/> | |
| 19 | <atom id="a9" elementType="O" x3="0.956718" y3="-1.454806" z3="-2.959441"/> | |
| 20 | <atom id="a10" elementType="O" x3="-0.631619" y3="-2.685619" z3="-2.107206"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.037264" y3="-1.911831" z3="0.178917"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.069492" y3="-0.956817" z3="0.752787"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.505284" y3="-0.824640" z3="-0.812346"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.048378" y3="0.198746" z3="-1.015125"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.567326" y3="0.903954" z3="-0.980120"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.626587" y3="0.628386" z3="1.539950"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.976818" y3="-0.123259" z3="1.493710"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.501720" y3="3.460251" z3="2.434767"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.714599" y3="2.117352" z3="3.121582"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.678814" y3="-2.963775" z3="-3.016726"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a1 a3" order="1"/> | |
| 35 | <bond atomRefs2="a1 a8" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="2"/> | |
| 39 | <bond atomRefs2="a5 a7" order="1"/> | |
| 40 | <bond atomRefs2="a8 a9" order="2"/> | |
| 41 | <bond atomRefs2="a8 a10" order="1"/> | |
| 42 | <bond atomRefs2="a1 a11" order="1"/> | |
| 43 | <bond atomRefs2="a2 a12" order="1"/> | |
| 44 | <bond atomRefs2="a2 a13" order="1"/> | |
| 45 | <bond atomRefs2="a3 a14" order="1"/> | |
| 46 | <bond atomRefs2="a3 a15" order="1"/> | |
| 47 | <bond atomRefs2="a4 a16" order="1"/> | |
| 48 | <bond atomRefs2="a4 a17" order="1"/> | |
| 49 | <bond atomRefs2="a7 a18" order="1"/> | |
| 50 | <bond atomRefs2="a7 a19" order="1"/> | |
| 51 | <bond atomRefs2="a10 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">146.1445</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">146.0691422</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:mp" title="Melting point"> | |
| 61 | <!-- decomposition --> | |
| 62 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">185</scalar> | |
| 63 | </property> | |
| 64 | </propertyList> | |
| 65 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-amino-3-3H-imidazol-4-yl_propanoic_acid"> | |
| 7 | <formula concise=" C 6 H 9 N 3 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Amino-3-(3H-imidazol-4-yl)propanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="0.488838" y3="-1.796078" z3="-0.797589"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.873893" y3="-0.373749" z3="-0.939736"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.369349" y3="-0.291631" z3="-1.226001"/> | |
| 14 | <atom id="a4" elementType="O" x3="3.191794" y3="-0.789249" z3="-0.271762"/> | |
| 15 | <atom id="a5" elementType="O" x3="2.917137" y3="0.184212" z3="-2.201774"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.538827" y3="0.512294" z3="0.272869"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.951379" y3="1.528648" z3="0.107133"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.040165" y3="0.128343" z3="1.186414"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.922273" y3="0.624823" z3="0.478206"/> | |
| 20 | <atom id="a10" elementType="N" x3="-1.565300" y3="0.432041" z3="1.716351"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.928687" y3="0.656403" z3="1.553940"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.698959" y3="0.587839" z3="2.326095"/> | |
| 23 | <atom id="a13" elementType="N" x3="-3.143676" y3="0.975371" z3="0.260944"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.929765" y3="0.965654" z3="-0.416262"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.863481" y3="1.201065" z3="-1.478210"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.105790" y3="0.198373" z3="2.558469"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.506597" y3="-1.862761" z3="-0.775186"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.868306" y3="-2.176826" z3="0.043844"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.327930" y3="0.016497" z3="-1.837519"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.096911" y3="-0.721268" z3="-0.560226"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a6" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a3 a5" order="2"/> | |
| 38 | <bond atomRefs2="a6 a7" order="1"/> | |
| 39 | <bond atomRefs2="a6 a8" order="1"/> | |
| 40 | <bond atomRefs2="a6 a9" order="1"/> | |
| 41 | <bond atomRefs2="a9 a10" order="1"/> | |
| 42 | <bond atomRefs2="a9 a14" order="2"/> | |
| 43 | <bond atomRefs2="a10 a11" order="1"/> | |
| 44 | <bond atomRefs2="a10 a16" order="1"/> | |
| 45 | <bond atomRefs2="a11 a12" order="1"/> | |
| 46 | <bond atomRefs2="a11 a13" order="2"/> | |
| 47 | <bond atomRefs2="a13 a14" order="1"/> | |
| 48 | <bond atomRefs2="a14 a15" order="1"/> | |
| 49 | <bond atomRefs2="a1 a17" order="1"/> | |
| 50 | <bond atomRefs2="a1 a18" order="1"/> | |
| 51 | <bond atomRefs2="a2 a19" order="1"/> | |
| 52 | <bond atomRefs2="a4 a20" order="1"/> | |
| 53 | </bondArray> | |
| 54 | <propertyList> | |
| 55 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">155.1546</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">155.0694765</scalar> | |
| 60 | </property> | |
| 61 | </propertyList> | |
| 62 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S_3S-2-amino-3-methylpentanoic_acid"> | |
| 7 | <formula concise=" C 6 H 13 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2S,3S)-2-Amino-3-methylpentanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.314696" y3="0.158482" z3="0.383651"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.050701" y3="-0.671471" z3="0.194336"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.176745" y3="0.255361" z3="0.015904"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.447312" y3="-0.578347" z3="-0.184431"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.701208" y3="0.221028" z3="0.090244"/> | |
| 16 | <atom id="a6" elementType="O" x3="2.606617" y3="0.909949" z3="1.296618"/> | |
| 17 | <atom id="a7" elementType="O" x3="3.235604" y3="0.033175" z3="-0.598399"/> | |
| 18 | <atom id="a8" elementType="N" x3="0.951510" y3="-1.600905" z3="1.348146"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.150252" y3="-1.315361" z3="-0.717041"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.028165" y3="1.185824" z3="-1.169001"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.428138" y3="-1.470177" z3="0.481320"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.471153" y3="-0.983503" z3="-1.216041"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.774285" y3="1.100268" z3="-0.565235"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.734190" y3="0.583892" z3="1.126367"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.600819" y3="-0.385701" z3="-0.073998"/> | |
| 26 | <atom id="a16" elementType="H" x3="4.001651" y3="0.562159" z3="-0.397794"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.077164" y3="-2.088167" z3="1.279745"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.976112" y3="-1.092681" z3="2.207822"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.294627" y3="0.874654" z3="0.940861"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.854633" y3="1.821002" z3="-1.326694"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.202719" y3="0.628720" z3="-2.099783"/> | |
| 32 | <atom id="a22" elementType="H" x3="0.887917" y3="1.851801" z3="-1.016596"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a3 a4" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a1 a6" order="2"/> | |
| 40 | <bond atomRefs2="a1 a7" order="1"/> | |
| 41 | <bond atomRefs2="a2 a8" order="1"/> | |
| 42 | <bond atomRefs2="a2 a9" order="1"/> | |
| 43 | <bond atomRefs2="a3 a10" order="1"/> | |
| 44 | <bond atomRefs2="a4 a11" order="1"/> | |
| 45 | <bond atomRefs2="a4 a12" order="1"/> | |
| 46 | <bond atomRefs2="a5 a13" order="1"/> | |
| 47 | <bond atomRefs2="a5 a14" order="1"/> | |
| 48 | <bond atomRefs2="a5 a15" order="1"/> | |
| 49 | <bond atomRefs2="a16 a7" order="1"/> | |
| 50 | <bond atomRefs2="a8 a17" order="1"/> | |
| 51 | <bond atomRefs2="a8 a18" order="1"/> | |
| 52 | <bond atomRefs2="a3 a19" order="1"/> | |
| 53 | <bond atomRefs2="a10 a20" order="1"/> | |
| 54 | <bond atomRefs2="a10 a21" order="1"/> | |
| 55 | <bond atomRefs2="a10 a22" order="1"/> | |
| 56 | </bondArray> | |
| 57 | <propertyList> | |
| 58 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">131.1729</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">131.0946287</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:mp" title="Melting point"> | |
| 65 | <!-- decomposition --> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">291</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-amino-4-methylpentanoic_acid"> | |
| 7 | <formula concise=" C 6 H 13 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Amino-4-methylpentanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.493339" y3="-1.563343" z3="-0.282235"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.672730" y3="-0.658582" z3="-0.930740"/> | |
| 13 | <atom id="a3" elementType="N" x3="2.137973" y3="-0.434631" z3="-0.949700"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.455226" y3="-0.273309" z3="-0.016763"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.360652" y3="0.356664" z3="-1.517167"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.155432" y3="0.506745" z3="-0.366073"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.190905" y3="1.471640" z3="-0.790475"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.210653" y3="0.401710" z3="-0.690392"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.107865" y3="0.562926" z3="1.162686"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.960380" y3="0.609655" z3="1.490384"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.742860" y3="-0.678501" z3="1.768815"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.593590" y3="-0.716471" z3="2.854860"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.302426" y3="-1.591167" z3="1.333112"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.824294" y3="-0.714679" z3="1.581672"/> | |
| 25 | <atom id="a15" elementType="C" x3="-0.811863" y3="1.815248" z3="1.658403"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.788408" y3="1.874113" z3="2.754313"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.866299" y3="1.835678" z3="1.351050"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.337897" y3="2.725333" z3="1.267924"/> | |
| 29 | <atom id="a19" elementType="C" x3="0.221900" y3="-0.940212" z3="-2.357607"/> | |
| 30 | <atom id="a20" elementType="O" x3="0.358337" y3="-0.256410" z3="-3.355407"/> | |
| 31 | <atom id="a21" elementType="O" x3="-0.435594" y3="-2.110180" z3="-2.525820"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.674260" y3="-2.222225" z3="-3.440840"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a2 a6" order="1"/> | |
| 38 | <bond atomRefs2="a2 a19" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a3 a5" order="1"/> | |
| 41 | <bond atomRefs2="a6 a7" order="1"/> | |
| 42 | <bond atomRefs2="a6 a8" order="1"/> | |
| 43 | <bond atomRefs2="a6 a9" order="1"/> | |
| 44 | <bond atomRefs2="a9 a10" order="1"/> | |
| 45 | <bond atomRefs2="a9 a11" order="1"/> | |
| 46 | <bond atomRefs2="a9 a15" order="1"/> | |
| 47 | <bond atomRefs2="a11 a12" order="1"/> | |
| 48 | <bond atomRefs2="a11 a13" order="1"/> | |
| 49 | <bond atomRefs2="a11 a14" order="1"/> | |
| 50 | <bond atomRefs2="a15 a16" order="1"/> | |
| 51 | <bond atomRefs2="a15 a17" order="1"/> | |
| 52 | <bond atomRefs2="a15 a18" order="1"/> | |
| 53 | <bond atomRefs2="a19 a20" order="2"/> | |
| 54 | <bond atomRefs2="a19 a21" order="1"/> | |
| 55 | <bond atomRefs2="a21 a22" order="1"/> | |
| 56 | </bondArray> | |
| 57 | <propertyList> | |
| 58 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">131.1729</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">131.0946287</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:mp" title="Melting point"> | |
| 65 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 66 | </property> | |
| 67 | </propertyList> | |
| 68 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2_6-diaminohexanoic_acid"> | |
| 7 | <formula concise=" C 6 H 14 N 2 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2,6-Diaminohexanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="1.690133" y3="-2.251777" z3="-0.099209"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.467250" y3="-1.113139" z3="-1.019540"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.752673" y3="-0.652785" z3="-1.703443"/> | |
| 14 | <atom id="a4" elementType="O" x3="2.588918" y3="-0.027506" z3="-2.890236"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.848565" y3="0.083589" z3="-0.283467"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.579288" y3="-0.199006" z3="0.157085"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.180016" y3="1.009449" z3="0.858878"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.604998" y3="0.714068" z3="1.313815"/> | |
| 19 | <atom id="a9" elementType="N" x3="-3.168410" y3="1.864544" z3="2.054045"/> | |
| 20 | <atom id="a10" elementType="O" x3="3.903836" y3="-0.783063" z3="-1.325923"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.243617" y3="-1.966572" z3="0.681432"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.150339" y3="-2.992350" z3="-0.583745"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.754273" y3="-1.477752" z3="-1.802279"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.434693" y3="0.236267" z3="-3.240055"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.860438" y3="0.967541" z3="-0.953405"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.468313" y3="0.365089" z3="0.593056"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.605884" y3="-1.079381" z3="0.830274"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.198975" y3="-0.475514" z3="-0.720107"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.164225" y3="1.885900" z3="0.178850"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.550454" y3="1.294397" z3="1.726041"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.613760" y3="-0.155813" z3="2.001348"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.224738" y3="0.419343" z3="0.438277"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.108944" y3="1.658252" z3="2.316431"/> | |
| 34 | <atom id="a24" elementType="H" x3="-3.163361" y3="2.676219" z3="1.471878"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a2 a5" order="1"/> | |
| 40 | <bond atomRefs2="a5 a6" order="1"/> | |
| 41 | <bond atomRefs2="a6 a7" order="1"/> | |
| 42 | <bond atomRefs2="a7 a8" order="1"/> | |
| 43 | <bond atomRefs2="a8 a9" order="1"/> | |
| 44 | <bond atomRefs2="a3 a4" order="1"/> | |
| 45 | <bond atomRefs2="a10 a3" order="2"/> | |
| 46 | <bond atomRefs2="a1 a11" order="1"/> | |
| 47 | <bond atomRefs2="a1 a12" order="1"/> | |
| 48 | <bond atomRefs2="a2 a13" order="1"/> | |
| 49 | <bond atomRefs2="a4 a14" order="1"/> | |
| 50 | <bond atomRefs2="a5 a15" order="1"/> | |
| 51 | <bond atomRefs2="a5 a16" order="1"/> | |
| 52 | <bond atomRefs2="a6 a17" order="1"/> | |
| 53 | <bond atomRefs2="a6 a18" order="1"/> | |
| 54 | <bond atomRefs2="a7 a19" order="1"/> | |
| 55 | <bond atomRefs2="a7 a20" order="1"/> | |
| 56 | <bond atomRefs2="a8 a21" order="1"/> | |
| 57 | <bond atomRefs2="a8 a22" order="1"/> | |
| 58 | <bond atomRefs2="a9 a23" order="1"/> | |
| 59 | <bond atomRefs2="a9 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">146.1876</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">146.1055277</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:mp" title="Melting point"> | |
| 69 | <!-- decomposition --> | |
| 70 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">215</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-amino-4-methylsulfanylbutanoic_acid"> | |
| 7 | <formula concise=" C 5 H 11 N 1 O 2 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Amino-4-methylsulfanylbutanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.984902" y3="-0.744716" z3="-0.711146"/> | |
| 12 | <atom id="a2" elementType="N" x3="2.405422" y3="-0.327341" z3="-0.736490"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.091113" y3="0.375287" z3="-0.157553"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.344676" y3="0.612664" z3="1.319786"/> | |
| 15 | <atom id="a5" elementType="S" x3="-0.661871" y3="1.948283" z3="2.034405"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.301562" y3="1.211498" z3="2.146016"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.465136" y3="-1.149402" z3="-2.088673"/> | |
| 18 | <atom id="a8" elementType="O" x3="0.899320" y3="-0.843611" z3="-3.184651"/> | |
| 19 | <atom id="a9" elementType="O" x3="-0.612908" y3="-1.964790" z3="-2.086255"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.930995" y3="-1.635298" z3="-0.034240"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.513149" y3="0.512214" z3="-1.266336"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.962663" y3="-1.050790" z3="-1.137569"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.973167" y3="0.100351" z3="-0.312050"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.243206" y3="1.315546" z3="-0.727210"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.395943" y3="0.917951" z3="1.490927"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.200158" y3="-0.325444" z3="1.888467"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.729752" y3="0.967209" z3="1.166948"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.962508" y3="1.942824" z3="2.626874"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.317789" y3="0.296730" z3="2.749276"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.877123" y3="-2.159165" z3="-2.980528"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a1 a3" order="1"/> | |
| 35 | <bond atomRefs2="a1 a7" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a7 a8" order="2"/> | |
| 40 | <bond atomRefs2="a7 a9" order="1"/> | |
| 41 | <bond atomRefs2="a1 a10" order="1"/> | |
| 42 | <bond atomRefs2="a2 a11" order="1"/> | |
| 43 | <bond atomRefs2="a2 a12" order="1"/> | |
| 44 | <bond atomRefs2="a3 a13" order="1"/> | |
| 45 | <bond atomRefs2="a3 a14" order="1"/> | |
| 46 | <bond atomRefs2="a4 a15" order="1"/> | |
| 47 | <bond atomRefs2="a4 a16" order="1"/> | |
| 48 | <bond atomRefs2="a6 a17" order="1"/> | |
| 49 | <bond atomRefs2="a6 a18" order="1"/> | |
| 50 | <bond atomRefs2="a6 a19" order="1"/> | |
| 51 | <bond atomRefs2="a9 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">149.2113</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">149.0510496</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-amino-3-phenylpropanoic_acid"> | |
| 7 | <formula concise=" C 9 H 11 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Amino-3-phenylpropanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="1.049085" y3="-2.055661" z3="-0.142277"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.464179" y3="-0.692396" z3="-0.548019"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.972167" y3="0.430761" z3="0.381882"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.517238" y3="0.548209" z3="0.355820"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.156800" y3="1.080097" z3="-0.766052"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.540897" y3="1.201101" z3="-0.788525"/> | |
| 17 | <atom id="a7" elementType="C" x3="-3.295285" y3="0.795601" z3="0.308103"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.662105" y3="0.268874" z3="1.428336"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.277097" y3="0.144369" z3="1.454287"/> | |
| 20 | <atom id="a10" elementType="C" x3="2.986010" y3="-0.650074" z3="-0.600374"/> | |
| 21 | <atom id="a11" elementType="O" x3="3.503453" y3="-0.261814" z3="-1.787924"/> | |
| 22 | <atom id="a12" elementType="O" x3="3.790819" y3="-0.899869" z3="0.278073"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.051436" y3="-2.094371" z3="-0.121011"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.408389" y3="-2.271310" z3="0.764455"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.042067" y3="-0.528698" z3="-1.573294"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.416800" y3="1.394579" z3="0.062287"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.332711" y3="0.262445" z3="1.417990"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.562691" y3="1.403506" z3="-1.628860"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.037611" y3="1.617531" z3="-1.671040"/> | |
| 30 | <atom id="a20" elementType="H" x3="-4.385680" y3="0.892670" z3="0.289271"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.253695" y3="-0.048099" z3="2.293537"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.782939" y3="-0.265389" z3="2.342942"/> | |
| 33 | <atom id="a23" elementType="H" x3="4.454920" y3="-0.272062" z3="-1.749607"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="1"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a2 a10" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a4 a9" order="2"/> | |
| 42 | <bond atomRefs2="a5 a6" order="2"/> | |
| 43 | <bond atomRefs2="a6 a7" order="1"/> | |
| 44 | <bond atomRefs2="a7 a8" order="2"/> | |
| 45 | <bond atomRefs2="a8 a9" order="1"/> | |
| 46 | <bond atomRefs2="a10 a11" order="1"/> | |
| 47 | <bond atomRefs2="a10 a12" order="2"/> | |
| 48 | <bond atomRefs2="a1 a13" order="1"/> | |
| 49 | <bond atomRefs2="a1 a14" order="1"/> | |
| 50 | <bond atomRefs2="a2 a15" order="1"/> | |
| 51 | <bond atomRefs2="a3 a16" order="1"/> | |
| 52 | <bond atomRefs2="a3 a17" order="1"/> | |
| 53 | <bond atomRefs2="a5 a18" order="1"/> | |
| 54 | <bond atomRefs2="a6 a19" order="1"/> | |
| 55 | <bond atomRefs2="a7 a20" order="1"/> | |
| 56 | <bond atomRefs2="a8 a21" order="1"/> | |
| 57 | <bond atomRefs2="a9 a22" order="1"/> | |
| 58 | <bond atomRefs2="a11 a23" order="1"/> | |
| 59 | </bondArray> | |
| 60 | <propertyList> | |
| 61 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">165.1891</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">165.0789786</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:mp" title="Melting point"> | |
| 68 | <!-- decomposition --> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">266</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-pyrrolidine-2-carboxylic_acid"> | |
| 7 | <formula concise=" C 5 H 9 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-Pyrrolidine-2-carboxylic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-0.130966" y3="-1.076545" z3="1.635723"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.157260" y3="-0.639016" z3="0.608183"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.204010" y3="-1.385259" z3="-0.204372"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.151886" y3="-1.783052" z3="-1.354557"/> | |
| 15 | <atom id="a5" elementType="O" x3="-2.358516" y3="-1.641768" z3="0.452497"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.962448" y3="-2.103283" z3="-0.121329"/> | |
| 17 | <atom id="a7" elementType="N" x3="1.227881" y3="-0.776748" z3="0.066804"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.690882" y3="0.547168" z3="-0.434885"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.566265" y3="0.829818" z3="0.180873"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.048765" y3="0.493578" z3="-1.480897"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.540482" y3="1.537223" z3="-0.272639"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.085407" y3="1.781628" z3="-1.251386"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.887320" y3="2.501570" z3="0.140483"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.473039" y3="0.864473" z3="0.647618"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.513496" y3="1.082992" z3="0.344891"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.380971" y3="1.244439" z3="1.682804"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.285592" y3="-1.477220" z3="-0.639810"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a2 a7" order="1"/> | |
| 33 | <bond atomRefs2="a2 a14" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a3 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="1"/> | |
| 37 | <bond atomRefs2="a7 a8" order="1"/> | |
| 38 | <bond atomRefs2="a7 a17" order="1"/> | |
| 39 | <bond atomRefs2="a8 a9" order="1"/> | |
| 40 | <bond atomRefs2="a8 a10" order="1"/> | |
| 41 | <bond atomRefs2="a8 a11" order="1"/> | |
| 42 | <bond atomRefs2="a11 a12" order="1"/> | |
| 43 | <bond atomRefs2="a11 a13" order="1"/> | |
| 44 | <bond atomRefs2="a11 a14" order="1"/> | |
| 45 | <bond atomRefs2="a14 a15" order="1"/> | |
| 46 | <bond atomRefs2="a14 a16" order="1"/> | |
| 47 | </bondArray> | |
| 48 | <propertyList> | |
| 49 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">115.1305</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">115.0633285</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:mp" title="Melting point"> | |
| 56 | <!-- decomposition --> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">223</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-amino-3-hydroxypropanoic_acid"> | |
| 7 | <formula concise=" C 3 H 7 N 1 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Amino-3-hydroxypropanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-0.040129" y3="-1.159746" z3="1.004091"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.292930" y3="-0.365044" z3="0.288142"/> | |
| 13 | <atom id="a3" elementType="N" x3="1.772003" y3="-0.438464" z3="0.225428"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.050246" y3="-1.341979" z3="-0.091703"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.128478" y3="0.259322" z3="-0.393427"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.118391" y3="1.019035" z3="0.834485"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.474753" y3="1.263964" z3="1.738100"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.065261" y3="1.815838" z3="0.085914"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.486952" y3="0.953032" z3="1.161415"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.731202" y3="1.814664" z3="1.470221"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.350435" y3="-0.596480" z3="-1.076548"/> | |
| 22 | <atom id="a12" elementType="O" x3="-0.104271" y3="-0.038582" z3="-2.132050"/> | |
| 23 | <atom id="a13" elementType="O" x3="-1.289419" y3="-1.563921" z3="-1.119945"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.662877" y3="-1.621638" z3="-1.994122"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a2 a6" order="1"/> | |
| 30 | <bond atomRefs2="a2 a11" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a3 a5" order="1"/> | |
| 33 | <bond atomRefs2="a6 a7" order="1"/> | |
| 34 | <bond atomRefs2="a6 a8" order="1"/> | |
| 35 | <bond atomRefs2="a6 a9" order="1"/> | |
| 36 | <bond atomRefs2="a9 a10" order="1"/> | |
| 37 | <bond atomRefs2="a11 a12" order="2"/> | |
| 38 | <bond atomRefs2="a11 a13" order="1"/> | |
| 39 | <bond atomRefs2="a13 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">105.0926</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">105.0425931</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <!-- decomposition --> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">222</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S_3R-2-amino-3-hydroxybutanoic_acid"> | |
| 7 | <formula concise=" C 4 H 9 N 1 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2S,3R)-2-Amino-3-hydroxybutanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.231663" y3="0.059440" z3="-2.068577"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.269588" y3="-0.563559" z3="-0.675187"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.030302" y3="0.521071" z3="0.417568"/> | |
| 14 | <atom id="a4" elementType="N" x3="1.350901" y3="1.051588" z3="0.369288"/> | |
| 15 | <atom id="a5" elementType="O" x3="0.598063" y3="-1.662735" z3="-0.550031"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.402002" y3="-0.025407" z3="1.791394"/> | |
| 17 | <atom id="a7" elementType="O" x3="0.327532" y3="-0.250615" z3="2.740447"/> | |
| 18 | <atom id="a8" elementType="O" x3="-1.719021" y3="-0.259289" z3="1.988685"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.405311" y3="-0.698785" z3="-2.843686"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.733280" y3="0.537713" z3="-2.286038"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.010783" y3="0.824758" z3="-2.176255"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.261369" y3="-1.041863" z3="-0.494815"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.712312" y3="1.379904" z3="0.191531"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.006711" y3="0.341575" z3="0.621849"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.435301" y3="1.816893" z3="1.003971"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.448140" y3="-1.407463" z3="-0.887969"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.857577" y3="-0.623225" z3="2.857825"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a3 a4" order="1"/> | |
| 33 | <bond atomRefs2="a2 a5" order="1"/> | |
| 34 | <bond atomRefs2="a3 a6" order="1"/> | |
| 35 | <bond atomRefs2="a6 a7" order="2"/> | |
| 36 | <bond atomRefs2="a6 a8" order="1"/> | |
| 37 | <bond atomRefs2="a1 a9" order="1"/> | |
| 38 | <bond atomRefs2="a1 a10" order="1"/> | |
| 39 | <bond atomRefs2="a1 a11" order="1"/> | |
| 40 | <bond atomRefs2="a2 a12" order="1"/> | |
| 41 | <bond atomRefs2="a3 a13" order="1"/> | |
| 42 | <bond atomRefs2="a4 a14" order="1"/> | |
| 43 | <bond atomRefs2="a4 a15" order="1"/> | |
| 44 | <bond atomRefs2="a5 a16" order="1"/> | |
| 45 | <bond atomRefs2="a8 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">119.1192</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">119.0582432</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <!-- decomposition --> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">272</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-amino-3-1H-indol-3-yl_propanoic_acid"> | |
| 7 | <formula concise=" C 11 H 12 N 2 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Amino-3-(1H-indol-3-yl)propanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="-1.276075" y3="1.114458" z3="-1.767572"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.181415" y3="1.085422" z3="-2.034123"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.386312" y3="0.924093" z3="-3.534765"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.002290" y3="0.037400" z3="-4.272943"/> | |
| 15 | <atom id="a5" elementType="O" x3="1.119617" y3="1.899386" z3="-4.118769"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.943460" y3="-0.038691" z3="-1.307934"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.006193" y3="-0.023138" z3="-1.620629"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.550310" y3="-1.033045" z3="-1.605125"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.860631" y3="0.112134" z3="0.159738"/> | |
| 20 | <atom id="a10" elementType="C" x3="1.632994" y3="0.946507" z3="0.943587"/> | |
| 21 | <atom id="a11" elementType="N" x3="1.209518" y3="0.840261" z3="2.286351"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.762272" y3="1.115555" z3="3.056964"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.222273" y3="-0.169406" z3="2.358150"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.036833" y3="-0.606532" z3="1.032293"/> | |
| 25 | <atom id="a15" elementType="C" x3="-1.021190" y3="-1.576203" z3="0.802629"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.228360" y3="-1.919291" z3="-0.216755"/> | |
| 27 | <atom id="a17" elementType="C" x3="-1.709444" y3="-2.081365" z3="1.886842"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.481763" y3="-2.842346" z3="1.733577"/> | |
| 29 | <atom id="a19" elementType="C" x3="-1.441976" y3="-1.641281" z3="3.198002"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.013134" y3="-2.072840" z3="4.026810"/> | |
| 31 | <atom id="a21" elementType="C" x3="-0.480914" y3="-0.685090" z3="3.455752"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.272099" y3="-0.342987" z3="4.473891"/> | |
| 33 | <atom id="a23" elementType="H" x3="2.424694" y3="1.628670" z3="0.630045"/> | |
| 34 | <atom id="a24" elementType="H" x3="-1.419760" y3="1.274186" z3="-0.792093"/> | |
| 35 | <atom id="a25" elementType="H" x3="-1.687569" y3="0.239632" z3="-2.020869"/> | |
| 36 | <atom id="a26" elementType="H" x3="0.582761" y3="2.075244" z3="-1.698093"/> | |
| 37 | <atom id="a27" elementType="H" x3="1.188957" y3="1.739266" z3="-5.054960"/> | |
| 38 | </atomArray> | |
| 39 | <bondArray> | |
| 40 | <bond atomRefs2="a1 a2" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a2 a6" order="1"/> | |
| 43 | <bond atomRefs2="a3 a5" order="1"/> | |
| 44 | <bond atomRefs2="a6 a7" order="1"/> | |
| 45 | <bond atomRefs2="a6 a8" order="1"/> | |
| 46 | <bond atomRefs2="a6 a9" order="1"/> | |
| 47 | <bond atomRefs2="a9 a10" order="2"/> | |
| 48 | <bond atomRefs2="a9 a14" order="1"/> | |
| 49 | <bond atomRefs2="a10 a11" order="1"/> | |
| 50 | <bond atomRefs2="a10 a23" order="1"/> | |
| 51 | <bond atomRefs2="a11 a12" order="1"/> | |
| 52 | <bond atomRefs2="a11 a13" order="1"/> | |
| 53 | <bond atomRefs2="a13 a14" order="1"/> | |
| 54 | <bond atomRefs2="a13 a21" order="2"/> | |
| 55 | <bond atomRefs2="a14 a15" order="2"/> | |
| 56 | <bond atomRefs2="a15 a16" order="1"/> | |
| 57 | <bond atomRefs2="a15 a17" order="1"/> | |
| 58 | <bond atomRefs2="a17 a18" order="1"/> | |
| 59 | <bond atomRefs2="a17 a19" order="2"/> | |
| 60 | <bond atomRefs2="a19 a20" order="1"/> | |
| 61 | <bond atomRefs2="a19 a21" order="1"/> | |
| 62 | <bond atomRefs2="a21 a22" order="1"/> | |
| 63 | <bond atomRefs2="a3 a4" order="2"/> | |
| 64 | <bond atomRefs2="a1 a24" order="1"/> | |
| 65 | <bond atomRefs2="a1 a25" order="1"/> | |
| 66 | <bond atomRefs2="a2 a26" order="1"/> | |
| 67 | <bond atomRefs2="a5 a27" order="1"/> | |
| 68 | </bondArray> | |
| 69 | <propertyList> | |
| 70 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 71 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">204.2252</scalar> | |
| 72 | </property> | |
| 73 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 74 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">204.0898776</scalar> | |
| 75 | </property> | |
| 76 | <property dictRef="cml:mp" title="Melting point"> | |
| 77 | <!-- decomposition --> | |
| 78 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">283</scalar> | |
| 79 | </property> | |
| 80 | </propertyList> | |
| 81 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-amino-3-4-hydroxyphenyl_propanoic_acid"> | |
| 7 | <formula concise=" C 9 H 11 N 1 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Amino-3-(4-hydroxyphenyl)propanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="1.170699" y3="-2.179842" z3="0.228015"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.490847" y3="-0.983658" z3="-0.582239"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.945909" y3="-0.962253" z3="-1.045633"/> | |
| 14 | <atom id="a4" elementType="O" x3="3.914830" y3="-1.497317" z3="-0.536326"/> | |
| 15 | <atom id="a5" elementType="O" x3="3.185119" y3="-0.263816" z3="-2.177537"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.205384" y3="0.310126" z3="0.200681"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.673802" y3="0.272161" z3="1.205864"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.680734" y3="1.166525" z3="-0.319994"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.261752" y3="0.567828" z3="0.316647"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.963513" y3="1.087109" z3="-0.775149"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.432210" y3="1.295256" z3="-1.711369"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.323810" y3="1.341428" z3="-0.686648"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.871360" y3="1.749039" z3="-1.543730"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.990437" y3="1.068688" z3="0.516572"/> | |
| 25 | <atom id="a15" elementType="C" x3="-2.298993" y3="0.548307" z3="1.617595"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.818344" y3="0.331894" z3="2.558082"/> | |
| 27 | <atom id="a17" elementType="C" x3="-0.936047" y3="0.301285" z3="1.507712"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.390954" y3="-0.111670" z3="2.364431"/> | |
| 29 | <atom id="a19" elementType="O" x3="-4.330570" y3="1.342992" z3="0.538359"/> | |
| 30 | <atom id="a20" elementType="H" x3="-4.663055" y3="1.103046" z3="1.394316"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.824073" y3="-1.021306" z3="-1.481615"/> | |
| 32 | <atom id="a22" elementType="H" x3="4.113078" y3="-0.292981" z3="-2.390237"/> | |
| 33 | <atom id="a23" elementType="H" x3="1.680505" y3="-2.167473" z3="1.086508"/> | |
| 34 | <atom id="a24" elementType="H" x3="1.396066" y3="-3.005368" z3="-0.284305"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a2 a6" order="1"/> | |
| 40 | <bond atomRefs2="a3 a4" order="2"/> | |
| 41 | <bond atomRefs2="a3 a5" order="1"/> | |
| 42 | <bond atomRefs2="a6 a7" order="1"/> | |
| 43 | <bond atomRefs2="a6 a8" order="1"/> | |
| 44 | <bond atomRefs2="a6 a9" order="1"/> | |
| 45 | <bond atomRefs2="a9 a10" order="1"/> | |
| 46 | <bond atomRefs2="a9 a17" order="2"/> | |
| 47 | <bond atomRefs2="a10 a11" order="1"/> | |
| 48 | <bond atomRefs2="a10 a12" order="2"/> | |
| 49 | <bond atomRefs2="a12 a13" order="1"/> | |
| 50 | <bond atomRefs2="a12 a14" order="1"/> | |
| 51 | <bond atomRefs2="a14 a15" order="2"/> | |
| 52 | <bond atomRefs2="a14 a19" order="1"/> | |
| 53 | <bond atomRefs2="a15 a16" order="1"/> | |
| 54 | <bond atomRefs2="a15 a17" order="1"/> | |
| 55 | <bond atomRefs2="a17 a18" order="1"/> | |
| 56 | <bond atomRefs2="a19 a20" order="1"/> | |
| 57 | <bond atomRefs2="a2 a21" order="1"/> | |
| 58 | <bond atomRefs2="a5 a22" order="1"/> | |
| 59 | <bond atomRefs2="a1 a23" order="1"/> | |
| 60 | <bond atomRefs2="a1 a24" order="1"/> | |
| 61 | </bondArray> | |
| 62 | <propertyList> | |
| 63 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">181.1885</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">181.0738932</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:mp" title="Melting point"> | |
| 70 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-amino-3-methylbutanoic_acid"> | |
| 7 | <formula concise=" C 5 H 11 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Amino-3-methylbutanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.109814" y3="-0.804963" z3="-0.216703"/> | |
| 12 | <atom id="a2" elementType="N" x3="1.389419" y3="-1.553177" z3="-0.257292"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.220841" y3="0.656777" z3="0.277527"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.153141" y3="1.308755" z3="0.308728"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.840816" y3="0.721151" z3="1.665348"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.453460" y3="-0.832216" z3="-1.634507"/> | |
| 17 | <atom id="a7" elementType="O" x3="0.010667" y3="-0.352915" z3="-2.653093"/> | |
| 18 | <atom id="a8" elementType="O" x3="-1.629177" y3="-1.486689" z3="-1.770394"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.570615" y3="-1.367887" z3="0.472912"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.737112" y3="-1.663067" z3="0.672217"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.061000" y3="-1.059413" z3="-0.807521"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.870289" y3="1.228046" z3="-0.432081"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.627015" y3="1.302555" z3="-0.681896"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.086254" y3="2.355933" z3="0.632129"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.831075" y3="0.792865" z3="1.002331"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.817738" y3="1.747771" z3="2.055687"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.892409" y3="0.404050" z3="1.667392"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.301137" y3="0.087346" z3="2.382395"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.900505" y3="-1.484922" z3="-2.683180"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a1 a3" order="1"/> | |
| 34 | <bond atomRefs2="a1 a6" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a3 a5" order="1"/> | |
| 37 | <bond atomRefs2="a6 a7" order="2"/> | |
| 38 | <bond atomRefs2="a6 a8" order="1"/> | |
| 39 | <bond atomRefs2="a1 a9" order="1"/> | |
| 40 | <bond atomRefs2="a2 a10" order="1"/> | |
| 41 | <bond atomRefs2="a2 a11" order="1"/> | |
| 42 | <bond atomRefs2="a3 a12" order="1"/> | |
| 43 | <bond atomRefs2="a4 a13" order="1"/> | |
| 44 | <bond atomRefs2="a4 a14" order="1"/> | |
| 45 | <bond atomRefs2="a4 a15" order="1"/> | |
| 46 | <bond atomRefs2="a5 a16" order="1"/> | |
| 47 | <bond atomRefs2="a5 a17" order="1"/> | |
| 48 | <bond atomRefs2="a5 a18" order="1"/> | |
| 49 | <bond atomRefs2="a8 a19" order="1"/> | |
| 50 | </bondArray> | |
| 51 | <propertyList> | |
| 52 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">117.1463</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">117.0789786</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:mp" title="Melting point"> | |
| 59 | <!-- decomposition --> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 295</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-aminoacetic_acid"> | |
| 7 | <formula concise=" C 2 H 5 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)"/> | |
| 9 | <name convention="IUPAC">2-Aminoacetic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-0.106782" y3="-1.052076" z3="1.150920"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.087706" y3="-0.079764" z3="0.647708"/> | |
| 13 | <atom id="a3" elementType="H" x3="-0.287033" y3="0.708247" z3="1.333080"/> | |
| 14 | <atom id="a4" elementType="N" x3="1.518511" y3="0.191854" z3="0.395146"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.016814" y3="0.126583" z3="1.256809"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.888971" y3="-0.469326" z3="-0.254429"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.677530" y3="-0.076701" z3="-0.657755"/> | |
| 18 | <atom id="a8" elementType="O" x3="-0.445476" y3="-0.696766" z3="-1.679768"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.785126" y3="0.699051" z3="-0.670522"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.210053" y3="0.648898" z3="-1.521190"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a2 a3" order="1"/> | |
| 25 | <bond atomRefs2="a2 a4" order="1"/> | |
| 26 | <bond atomRefs2="a2 a7" order="1"/> | |
| 27 | <bond atomRefs2="a4 a5" order="1"/> | |
| 28 | <bond atomRefs2="a4 a6" order="1"/> | |
| 29 | <bond atomRefs2="a7 a8" order="2"/> | |
| 30 | <bond atomRefs2="a7 a9" order="1"/> | |
| 31 | <bond atomRefs2="a9 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">75.0666</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">75.0320284</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <!-- decomposition --> | |
| 42 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">240</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Amino acids</title> | |
| 4 | <title xml:lang="de">Aminosäuren</title> | |
| 5 | <title xml:lang="es">Aminoácidos</title> | |
| 6 | <title xml:lang="fr">Acides aminés</title> | |
| 7 | <title xml:lang="nl">Aminozuren</title> | |
| 8 | <entry id="CS_2R-2-aminopropanoic_acid"> | |
| 9 | <name xml:lang="en">D-Alanine</name> | |
| 10 | <name xml:lang="de">D-Alanin</name> | |
| 11 | <name xml:lang="fr">D-Alanine</name> | |
| 12 | <filename>D-alanine</filename> | |
| 13 | <synonym xml:lang="en">(2R)-2-Aminopropanoic acid</synonym> | |
| 14 | <synonym xml:lang="de">(2R)-2-Aminopropansäure</synonym> | |
| 15 | <synonym xml:lang="fr">Acide (2R)-2-aminopropanoïque</synonym> | |
| 16 | <authors>Jerome Pansanel</authors> | |
| 17 | <date>2006-05-10</date> | |
| 18 | </entry> | |
| 19 | <entry id="CS_2R-2-amino-5-diaminomethylideneaminopentanoic_acid"> | |
| 20 | <name xml:lang="en">D-Arginine</name> | |
| 21 | <name xml:lang="de">D-Arginin</name> | |
| 22 | <name xml:lang="fr">D-Arginine</name> | |
| 23 | <filename>D-arginine</filename> | |
| 24 | <synonym xml:lang="en">(2R)-2-Amino-5-(diaminomethylideneamino)pentanoic acid</synonym> | |
| 25 | <synonym xml:lang="de">(2R)-2-Amino-5-(diaminomethylideneamino)pentansäure</synonym> | |
| 26 | <synonym xml:lang="fr">Acide (2R)-2-amino-5-(diaminométhylidèneamino)pentanoïque</synonym> | |
| 27 | <authors>Jerome Pansanel</authors> | |
| 28 | <date>2006-05-10</date> | |
| 29 | </entry> | |
| 30 | <entry id="CS_2R-2-amino-3-carbamoylpropanoic_acid"> | |
| 31 | <name xml:lang="en">D-Asparagine</name> | |
| 32 | <name xml:lang="de">D-Asparagin</name> | |
| 33 | <name xml:lang="fr">D-Asparagine</name> | |
| 34 | <filename>D-asparagine</filename> | |
| 35 | <synonym xml:lang="en">(2R)-2-Amino-3-carbamoylpropanoic acid</synonym> | |
| 36 | <synonym xml:lang="de">(2R)-2-Amino-3-carbamoylpropansäure</synonym> | |
| 37 | <synonym xml:lang="fr">Acide (2R)-2-amino-3-carbamoylpropanoïque</synonym> | |
| 38 | <authors>Jerome Pansanel</authors> | |
| 39 | <date>2006-05-10</date> | |
| 40 | </entry> | |
| 41 | <entry id="CS_2R-2-aminobutanedioic_acid"> | |
| 42 | <name xml:lang="en">D-Aspartic acid</name> | |
| 43 | <name xml:lang="de">D-Asparaginsäure</name> | |
| 44 | <name xml:lang="fr">Acide D-aspartique</name> | |
| 45 | <filename>D-aspartic_acid</filename> | |
| 46 | <synonym xml:lang="en">(2R)-2-Aminobutanedioic acid</synonym> | |
| 47 | <synonym xml:lang="de">(2R)-2-Aminobutandisäure</synonym> | |
| 48 | <synonym xml:lang="fr">Acide (2R)-2-aminobutanedioïque</synonym> | |
| 49 | <authors>Jerome Pansanel</authors> | |
| 50 | <date>2006-05-10</date> | |
| 51 | </entry> | |
| 52 | <entry id="CS_2S-2-amino-3-sulfanylpropanoic_acid"> | |
| 53 | <name xml:lang="en">D-Cysteine</name> | |
| 54 | <name xml:lang="de">D-Cystein</name> | |
| 55 | <name xml:lang="fr">D-Cystéine</name> | |
| 56 | <filename>D-cysteine</filename> | |
| 57 | <synonym xml:lang="en">(2S)-2-Amino-3-sulfanylpropanoic acid</synonym> | |
| 58 | <synonym xml:lang="de">(2S)-2-Amino-3-sulfanylpropansäure</synonym> | |
| 59 | <synonym xml:lang="fr">Acide (2S)-2-amino-3-sulfanylpropanoïque</synonym> | |
| 60 | <authors>Jerome Pansanel</authors> | |
| 61 | <date>2006-05-10</date> | |
| 62 | </entry> | |
| 63 | <entry id="CS_2R-2-aminopentanedioic_acid"> | |
| 64 | <name xml:lang="en">D-Glutamic acid</name> | |
| 65 | <name xml:lang="de">D-Glutaminsäure</name> | |
| 66 | <name xml:lang="fr">Acide D-glutamique</name> | |
| 67 | <filename>D-glutamic_acid</filename> | |
| 68 | <synonym xml:lang="en">(2R)-2-Aminopentanedioic acid</synonym> | |
| 69 | <synonym xml:lang="de">(2R)-2-Aminopentandisäure</synonym> | |
| 70 | <synonym xml:lang="fr">Acide (2S)-2-aminopentanedioïque</synonym> | |
| 71 | <authors>Jerome Pansanel</authors> | |
| 72 | <date>2006-05-10</date> | |
| 73 | </entry> | |
| 74 | <entry id="CS_2R-2-amino-4-carbamoylbutanoic_acid"> | |
| 75 | <name xml:lang="en">D-Glutamine</name> | |
| 76 | <name xml:lang="de">D-Glutamin</name> | |
| 77 | <name xml:lang="fr">D-Glutamine</name> | |
| 78 | <filename>D-glutamine</filename> | |
| 79 | <synonym xml:lang="en">(2R)-2-Amino-4-carbamoylbutanoic acid</synonym> | |
| 80 | <synonym xml:lang="de">(2R)-2-Amino-4-carbamoylbutansäure</synonym> | |
| 81 | <synonym xml:lang="fr">Acide (2R)-2-amino-4-carbamoylbutanoïque</synonym> | |
| 82 | <authors>Jerome Pansanel</authors> | |
| 83 | <date>2006-05-10</date> | |
| 84 | </entry> | |
| 85 | <entry id="CS_2R-2-amino-3-3H-imidazol-4-yl_propanoic_acid"> | |
| 86 | <name xml:lang="en">D-Histidine</name> | |
| 87 | <name xml:lang="de">D-Histidin</name> | |
| 88 | <name xml:lang="fr">D-Histidine</name> | |
| 89 | <filename>D-histidine</filename> | |
| 90 | <synonym xml:lang="en">(2R)-2-Amino-3-(3H-imidazol-4-yl)propanoic acid</synonym> | |
| 91 | <synonym xml:lang="de">(2R)-2-Amino-3-(3H-imidazol-4-yl)propansäure</synonym> | |
| 92 | <synonym xml:lang="fr">Acide (2R)-2-amino-3-(3H-imidazol-4-yl)propanoïque</synonym> | |
| 93 | <authors>Jerome Pansanel</authors> | |
| 94 | <date>2006-05-10</date> | |
| 95 | </entry> | |
| 96 | <entry id="CS_2R_3R-2-amino-3-methylpentanoic_acid"> | |
| 97 | <name xml:lang="en">D-Isoleucine</name> | |
| 98 | <name xml:lang="de">D-Isoleucin</name> | |
| 99 | <name xml:lang="fr">D-Isoleucine</name> | |
| 100 | <filename>D-isoleucine</filename> | |
| 101 | <synonym xml:lang="en">(2R,3R)-2-Amino-3-methylpentanoic acid</synonym> | |
| 102 | <synonym xml:lang="de">(2R,3R)-2-Amino-3-methylpentansäure</synonym> | |
| 103 | <synonym xml:lang="fr">Acide (2R,3R)-2-amino-3-méthylpentanoïque</synonym> | |
| 104 | <authors>Jerome Pansanel</authors> | |
| 105 | <date>2006-05-10</date> | |
| 106 | </entry> | |
| 107 | <entry id="CS_2R-2-amino-4-methylpentanoic_acid"> | |
| 108 | <name xml:lang="en">D-Leucine</name> | |
| 109 | <name xml:lang="de">D-Leucin</name> | |
| 110 | <name xml:lang="fr">D-Leucine</name> | |
| 111 | <filename>D-leucine</filename> | |
| 112 | <synonym xml:lang="en">(2R)-2-Amino-4-methylpentanoic acid</synonym> | |
| 113 | <synonym xml:lang="de">(2R)-2-Amino-4-methylpentansäure</synonym> | |
| 114 | <synonym xml:lang="fr">Acide (2R)-2-amino-4-méthylpentanoïque</synonym> | |
| 115 | <authors>Jerome Pansanel</authors> | |
| 116 | <date>2006-05-10</date> | |
| 117 | </entry> | |
| 118 | <entry id="CS_2R-2_6-diaminohexanoic_acid"> | |
| 119 | <name xml:lang="en">D-Lysine</name> | |
| 120 | <name xml:lang="de">D-Lysin</name> | |
| 121 | <name xml:lang="fr">D-Lysine</name> | |
| 122 | <filename>D-lysine</filename> | |
| 123 | <synonym xml:lang="en">(2R)-2,6-Diaminohexanoic acid</synonym> | |
| 124 | <synonym xml:lang="de">(2R)-2,6-Diaminohexansäure</synonym> | |
| 125 | <synonym xml:lang="fr">Acide (2R)-2,6-diaminohexanoïque</synonym> | |
| 126 | <authors>Jerome Pansanel</authors> | |
| 127 | <date>2006-05-10</date> | |
| 128 | </entry> | |
| 129 | <entry id="CS_2R-2-amino-4-methylsulfanylbutanoic_acid"> | |
| 130 | <name xml:lang="en">D-Methionine</name> | |
| 131 | <name xml:lang="de">D-Methionin</name> | |
| 132 | <name xml:lang="fr">D-Méthionine</name> | |
| 133 | <filename>D-methionine</filename> | |
| 134 | <synonym xml:lang="en">(2R)-2-Amino-4-methylsulfanylbutanoic acid</synonym> | |
| 135 | <synonym xml:lang="de">(2R)-2-Amino-4-methylsulfanylbutansäure</synonym> | |
| 136 | <synonym xml:lang="fr">Acide (2R)-2-amino-4-méthylsulfanylbutanoïque</synonym> | |
| 137 | <authors>Jerome Pansanel</authors> | |
| 138 | <date>2006-05-10</date> | |
| 139 | </entry> | |
| 140 | <entry id="CS_2R-2-amino-3-phenylpropanoic_acid"> | |
| 141 | <name xml:lang="en">D-Phenylalanine</name> | |
| 142 | <name xml:lang="de">D-Phenylalanin</name> | |
| 143 | <name xml:lang="fr">D-Phénylalanine</name> | |
| 144 | <filename>D-phenylalanine</filename> | |
| 145 | <synonym xml:lang="en">(2R)-2-Amino-3-phenylpropanoic acid</synonym> | |
| 146 | <synonym xml:lang="de">(2R)-2-Amino-3-phenylpropansäure</synonym> | |
| 147 | <synonym xml:lang="fr">Acide (2R)-2-amino-3-phénylpropanoïque</synonym> | |
| 148 | <authors>Jerome Pansanel</authors> | |
| 149 | <date>2006-05-10</date> | |
| 150 | </entry> | |
| 151 | <entry id="CS_2R-pyrrolidine-2-carboxylic_acid"> | |
| 152 | <name xml:lang="en">D-Proline</name> | |
| 153 | <name xml:lang="de">D-Prolin</name> | |
| 154 | <name xml:lang="fr">D-Proline</name> | |
| 155 | <filename>D-proline</filename> | |
| 156 | <synonym xml:lang="en">(2R)-Pyrrolidine-2-carboxylic acid</synonym> | |
| 157 | <synonym xml:lang="de">(2R)-Pyrrolidine-2-carbonsäure</synonym> | |
| 158 | <synonym xml:lang="fr">Acide (2R)-pyrrolidine-2-carboxylique</synonym> | |
| 159 | <authors>Jerome Pansanel</authors> | |
| 160 | <date>2006-05-10</date> | |
| 161 | </entry> | |
| 162 | <entry id="CS_2R-2-amino-3-hydroxypropanoic_acid"> | |
| 163 | <name xml:lang="en">D-Serine</name> | |
| 164 | <name xml:lang="de">D-Serin</name> | |
| 165 | <name xml:lang="fr">D-Sérine</name> | |
| 166 | <filename>D-serine</filename> | |
| 167 | <synonym xml:lang="en">(2R)-2-Amino-3-hydroxypropanoic acid</synonym> | |
| 168 | <synonym xml:lang="de">(2R)-2-Amino-3-hydroxypropansäure</synonym> | |
| 169 | <synonym xml:lang="fr">Acide (2R)-2-amino-3-hydroxypropanoïque</synonym> | |
| 170 | <authors>Jerome Pansanel</authors> | |
| 171 | <date>2006-05-10</date> | |
| 172 | </entry> | |
| 173 | <entry id="CS_2R_3S-2-amino-3-hydroxybutanoic_acid"> | |
| 174 | <name xml:lang="en">D-Threonine</name> | |
| 175 | <name xml:lang="de">D-Threonin</name> | |
| 176 | <name xml:lang="fr">D-Thréonine</name> | |
| 177 | <filename>D-threonine</filename> | |
| 178 | <synonym xml:lang="en">(2R,3S)-2-Amino-3-hydroxybutanoic acid</synonym> | |
| 179 | <synonym xml:lang="de">(2R,3S)-2-Amino-3-hydroxybutansäure</synonym> | |
| 180 | <synonym xml:lang="fr">Acide (2R,3S)-2-amino-3-hydroxybutanoïque</synonym> | |
| 181 | <authors>Jerome Pansanel</authors> | |
| 182 | <date>2006-05-10</date> | |
| 183 | </entry> | |
| 184 | <entry id="CS_2R-2-amino-3-1H-indol-3-yl_propanoic_acid"> | |
| 185 | <name xml:lang="en">D-Tryptophan</name> | |
| 186 | <name xml:lang="de">D-Tryptophan</name> | |
| 187 | <name xml:lang="fr">D-Tryptophane</name> | |
| 188 | <filename>D-tryptophan</filename> | |
| 189 | <synonym xml:lang="en">(2R)-2-Amino-3-(1H-indol-3-yl)propanoic acid</synonym> | |
| 190 | <synonym xml:lang="de">(2R)-2-Amino-3-(1H-indol-3-yl)propansäure</synonym> | |
| 191 | <synonym xml:lang="fr">Acide (2R)-2-amino-3-(1H-indol-3-yl)propanoïque</synonym> | |
| 192 | <authors>Jerome Pansanel</authors> | |
| 193 | <date>2006-05-10</date> | |
| 194 | </entry> | |
| 195 | <entry id="CS_2R-2-amino-3-4-hydroxyphenylpropanoic_acid"> | |
| 196 | <name xml:lang="en">D-Tyrosine</name> | |
| 197 | <name xml:lang="de">D-Tyrosin</name> | |
| 198 | <name xml:lang="fr">D-Tyrosine</name> | |
| 199 | <filename>D-tyrosine</filename> | |
| 200 | <synonym xml:lang="en">(2R)-2-Amino-3-(4-hydroxyphenyl)propanoic acid</synonym> | |
| 201 | <synonym xml:lang="de">(2R)-2-Amino-3-(4-hydroxyphenyl)propansäure</synonym> | |
| 202 | <synonym xml:lang="fr">Acide (2R)-2-amino-3-(4-hydroxyphényl)propanoïque</synonym> | |
| 203 | <authors>Jerome Pansanel</authors> | |
| 204 | <date>2006-05-10</date> | |
| 205 | </entry> | |
| 206 | <entry id="CS_2R-2-amino-3-methyl-butanoic_acid"> | |
| 207 | <name xml:lang="en">D-Valine</name> | |
| 208 | <name xml:lang="de">D-Valin</name> | |
| 209 | <name xml:lang="fr">D-Valine</name> | |
| 210 | <filename>D-valine</filename> | |
| 211 | <synonym xml:lang="en">(2R)-2-Amino-3-methylbutanoic acid</synonym> | |
| 212 | <synonym xml:lang="de">(2R)-2-Amino-3-methylbutansäure</synonym> | |
| 213 | <synonym xml:lang="fr">Acide (2R)-2-amino-3-méthylbutanoïque</synonym> | |
| 214 | <authors>Jerome Pansanel</authors> | |
| 215 | <date>2006-05-10</date> | |
| 216 | </entry> | |
| 217 | <entry id="CS_2-aminoacetic_acid"> | |
| 218 | <name xml:lang="en">Glycine</name> | |
| 219 | <name xml:lang="de">Glycin</name> | |
| 220 | <name xml:lang="fr">Glycine</name> | |
| 221 | <filename>glycine</filename> | |
| 222 | <synonym xml:lang="en">2-Aminoacetic acid</synonym> | |
| 223 | <synonym xml:lang="de">2-Aminoessigsäure</synonym> | |
| 224 | <synonym xml:lang="fr">Acide 2-aminoacétique</synonym> | |
| 225 | <abbrev>Gly</abbrev> | |
| 226 | <abbrev>G</abbrev> | |
| 227 | <authors>Jerome Pansanel</authors> | |
| 228 | <date>2006-05-10</date> | |
| 229 | </entry> | |
| 230 | <entry id="CS_2S-2-aminopropanoic_acid"> | |
| 231 | <name xml:lang="en">L-Alanine</name> | |
| 232 | <name xml:lang="de">L-Alanin</name> | |
| 233 | <name xml:lang="fr">L-Alanine</name> | |
| 234 | <filename>L-alanine</filename> | |
| 235 | <synonym xml:lang="en">(2S)-2-Aminopropanoic acid</synonym> | |
| 236 | <synonym xml:lang="de">(2S)-2-Aminopropansäure</synonym> | |
| 237 | <synonym xml:lang="fr">Acide (2S)-2-aminopropanoïque</synonym> | |
| 238 | <abbrev>Ala</abbrev> | |
| 239 | <abbrev>A</abbrev> | |
| 240 | <authors>Jerome Pansanel</authors> | |
| 241 | <date>2006-05-10</date> | |
| 242 | </entry> | |
| 243 | <entry id="CS_2S-2-amino-5-diaminomethylideneaminopentanoic_acid"> | |
| 244 | <name xml:lang="en">L-Arginine</name> | |
| 245 | <name xml:lang="de">L-Arginin</name> | |
| 246 | <name xml:lang="fr">L-Arginine</name> | |
| 247 | <filename>L-arginine</filename> | |
| 248 | <synonym xml:lang="en">(2S)-2-Amino-5-(diaminomethylideneamino)pentanoic acid</synonym> | |
| 249 | <synonym xml:lang="de">(2S)-2-Amino-5-(diaminomethylideneamino)pentansäure</synonym> | |
| 250 | <synonym xml:lang="fr">Acide (2S)-2-amino-5-(diaminométhylidèneamino)pentanoïque</synonym> | |
| 251 | <abbrev>Arg</abbrev> | |
| 252 | <abbrev>R</abbrev> | |
| 253 | <authors>Jerome Pansanel</authors> | |
| 254 | <date>2006-05-10</date> | |
| 255 | </entry> | |
| 256 | <entry id="CS_2S-2-amino-3-carbamoylpropanoic_acid"> | |
| 257 | <name xml:lang="en">L-Asparagine</name> | |
| 258 | <name xml:lang="de">L-Asparagin</name> | |
| 259 | <name xml:lang="fr">L-Asparagine</name> | |
| 260 | <filename>L-asparagine</filename> | |
| 261 | <synonym xml:lang="en">(2S)-2-Amino-3-carbamoylpropanoic acid</synonym> | |
| 262 | <synonym xml:lang="de">(2S)-2-Amino-3-carbamoylpropansäure</synonym> | |
| 263 | <synonym xml:lang="fr">Acide (2S)-2-amino-3-carbamoylpropanoïque</synonym> | |
| 264 | <abbrev>Asn</abbrev> | |
| 265 | <abbrev>N</abbrev> | |
| 266 | <authors>Jerome Pansanel</authors> | |
| 267 | <date>2006-05-10</date> | |
| 268 | </entry> | |
| 269 | <entry id="CS_2S-2-aminobutanedioic_acid"> | |
| 270 | <name xml:lang="en">L-Aspartic acid</name> | |
| 271 | <name xml:lang="de">L-Asparaginsäure</name> | |
| 272 | <name xml:lang="fr">Acide L-aspartique</name> | |
| 273 | <filename>L-aspartic_acid</filename> | |
| 274 | <synonym xml:lang="en">(2S)-2-Aminobutanedioic acid</synonym> | |
| 275 | <synonym xml:lang="de">(2S)-2-Aminobutansäure</synonym> | |
| 276 | <synonym xml:lang="fr">Acide (2S)-2-aminobutanedioïque</synonym> | |
| 277 | <abbrev>Asp</abbrev> | |
| 278 | <abbrev>D</abbrev> | |
| 279 | <authors>Jerome Pansanel</authors> | |
| 280 | <date>2006-05-10</date> | |
| 281 | </entry> | |
| 282 | <entry id="CS_2R-2-amino-3-sulfanylpropanoic_acid"> | |
| 283 | <name xml:lang="en">L-Cysteine</name> | |
| 284 | <name xml:lang="de">L-Cysteine</name> | |
| 285 | <name xml:lang="fr">L-Cystéine</name> | |
| 286 | <filename>L-cysteine</filename> | |
| 287 | <synonym xml:lang="en">(2R)-2-Amino-3-sulfanylpropanoic acid</synonym> | |
| 288 | <synonym xml:lang="de">(2R)-2-Amino-3-sulfanylpropansäure</synonym> | |
| 289 | <synonym xml:lang="fr">Acide (2R)-2-amino-3-sulfanylpropanoïque</synonym> | |
| 290 | <abbrev>Cys</abbrev> | |
| 291 | <abbrev>C</abbrev> | |
| 292 | <authors>Jerome Pansanel</authors> | |
| 293 | <date>2006-05-10</date> | |
| 294 | </entry> | |
| 295 | <entry id="CS_2S-2-aminopentanedioic_acid"> | |
| 296 | <name xml:lang="en">L-Glutamic acid</name> | |
| 297 | <name xml:lang="de">L-Glutaminsäure</name> | |
| 298 | <name xml:lang="fr">Acide L-glutamique</name> | |
| 299 | <filename>L-glutamic_acid</filename> | |
| 300 | <synonym xml:lang="en">(2S)-2-Aminopentanedioic acid</synonym> | |
| 301 | <synonym xml:lang="de">(2S)-2-Aminopentandisäure</synonym> | |
| 302 | <synonym xml:lang="fr">Acide (2S)-2-aminopentanedioïque</synonym> | |
| 303 | <abbrev>Glu</abbrev> | |
| 304 | <abbrev>E</abbrev> | |
| 305 | <authors>Jerome Pansanel</authors> | |
| 306 | <date>2006-05-10</date> | |
| 307 | </entry> | |
| 308 | <entry id="CS_2S-2-amino-4-carbamoylbutanoic_acid"> | |
| 309 | <name xml:lang="en">L-Glutamine</name> | |
| 310 | <name xml:lang="de">L-Glutamin</name> | |
| 311 | <name xml:lang="fr">L-Glutamine</name> | |
| 312 | <filename>L-glutamine</filename> | |
| 313 | <synonym xml:lang="en">(2S)-2-Amino-4-carbamoylbutanoic acid</synonym> | |
| 314 | <synonym xml:lang="de">(2S)-2-Amino-4-carbamoylbutansäure</synonym> | |
| 315 | <synonym xml:lang="fr">Acide (2S)-2-amino-4-carbamoylbutanoïque</synonym> | |
| 316 | <abbrev>Gln</abbrev> | |
| 317 | <abbrev>Q</abbrev> | |
| 318 | <authors>Jerome Pansanel</authors> | |
| 319 | <date>2006-05-10</date> | |
| 320 | </entry> | |
| 321 | <entry id="CS_2S-2-amino-3-3H-imidazol-4-yl_propanoic_acid"> | |
| 322 | <name xml:lang="en">L-Histidine</name> | |
| 323 | <name xml:lang="de">L-Histidin</name> | |
| 324 | <name xml:lang="fr">L-Histidine</name> | |
| 325 | <filename>L-histidine</filename> | |
| 326 | <synonym xml:lang="en">(2S)-2-Amino-3-(3H-imidazol-4-yl)propanoic acid</synonym> | |
| 327 | <synonym xml:lang="de">(2S)-2-Amino-3-(3H-imidazol-4-yl)propansäure</synonym> | |
| 328 | <synonym xml:lang="fr">Acide (2S)-2-amino-3-(3H-imidazol-4-yl)propanoïque</synonym> | |
| 329 | <abbrev>His</abbrev> | |
| 330 | <abbrev>H</abbrev> | |
| 331 | <authors>Jerome Pansanel</authors> | |
| 332 | <date>2006-05-10</date> | |
| 333 | </entry> | |
| 334 | <entry id="CS_2S_3S-2-amino-3-methylpentanoic_acid"> | |
| 335 | <name xml:lang="en">L-Isoleucine</name> | |
| 336 | <name xml:lang="de">L-Isoleucin</name> | |
| 337 | <name xml:lang="fr">L-Isoleucine</name> | |
| 338 | <filename>L-isoleucine</filename> | |
| 339 | <synonym xml:lang="en">(2S,3S)-2-Amino-3-methylpentanoic acid</synonym> | |
| 340 | <synonym xml:lang="de">(2S,3S)-2-Amino-3-methylpentansäure</synonym> | |
| 341 | <synonym xml:lang="fr">Acide (2S,3S)-2-amino-3-méthylpentanoïque</synonym> | |
| 342 | <abbrev>Ile</abbrev> | |
| 343 | <abbrev>I</abbrev> | |
| 344 | <authors>Jerome Pansanel</authors> | |
| 345 | <date>2006-05-10</date> | |
| 346 | </entry> | |
| 347 | <entry id="CS_2S-2-amino-4-methylpentanoic_acid"> | |
| 348 | <name xml:lang="en">L-Leucine</name> | |
| 349 | <name xml:lang="de">L-Leucin</name> | |
| 350 | <name xml:lang="fr">L-Leucine</name> | |
| 351 | <filename>L-leucine</filename> | |
| 352 | <synonym xml:lang="en">(2S)-2-Amino-4-methylpentanoic acid</synonym> | |
| 353 | <synonym xml:lang="de">(2S)-2-Amino-4-methylpentansäure</synonym> | |
| 354 | <synonym xml:lang="fr">Acide (2S)-2-amino-4-méthylpentanoïque</synonym> | |
| 355 | <abbrev>Leu</abbrev> | |
| 356 | <abbrev>L</abbrev> | |
| 357 | <authors>Jerome Pansanel</authors> | |
| 358 | <date>2006-05-10</date> | |
| 359 | </entry> | |
| 360 | <entry id="CS_2S-2_6-diaminohexanoic_acid"> | |
| 361 | <name xml:lang="en">L-Lysine</name> | |
| 362 | <name xml:lang="de">L-Lysin</name> | |
| 363 | <name xml:lang="fr">L-Lysine</name> | |
| 364 | <filename>L-lysine</filename> | |
| 365 | <synonym xml:lang="en">(2S)-2,6-Diaminohexanoic acid</synonym> | |
| 366 | <synonym xml:lang="de">(2S)-2,6-Diaminohexansäure</synonym> | |
| 367 | <synonym xml:lang="fr">Acide (2S)-2,6-diaminohexanoïque</synonym> | |
| 368 | <abbrev>Lys</abbrev> | |
| 369 | <abbrev>K</abbrev> | |
| 370 | <authors>Jerome Pansanel</authors> | |
| 371 | <date>2006-05-10</date> | |
| 372 | </entry> | |
| 373 | <entry id="CS_2S-2-amino-4-methylsulfanylbutanoic_acid"> | |
| 374 | <name xml:lang="en">L-Methionine</name> | |
| 375 | <name xml:lang="de">L-Methionin</name> | |
| 376 | <name xml:lang="fr">L-Methionine</name> | |
| 377 | <filename>L-methionine</filename> | |
| 378 | <synonym xml:lang="en">(2S)-2-Amino-4-methylsulfanylbutanoic acid</synonym> | |
| 379 | <synonym xml:lang="de">(2S)-2-Amino-4-methylsulfanylbutansäure</synonym> | |
| 380 | <synonym xml:lang="fr">Acide (2S)-2-amino-4-méthylsulfanylbutanoïque</synonym> | |
| 381 | <abbrev>Met</abbrev> | |
| 382 | <abbrev>M</abbrev> | |
| 383 | <authors>Jerome Pansanel</authors> | |
| 384 | <date>2006-05-10</date> | |
| 385 | </entry> | |
| 386 | <entry id="CS_2S-2-amino-3-phenyl-propanoic_acid"> | |
| 387 | <name xml:lang="en">L-Phenylalanine</name> | |
| 388 | <name xml:lang="de">L-Phenylalanin</name> | |
| 389 | <name xml:lang="fr">L-Phenylalanine</name> | |
| 390 | <filename>L-phenylalanine</filename> | |
| 391 | <synonym xml:lang="en">(2S)-2-Amino-3-phenylpropanoic acid</synonym> | |
| 392 | <synonym xml:lang="de">(2S)-2-Amino-3-phenylpropansäure</synonym> | |
| 393 | <synonym xml:lang="fr">Acide (2S)-2-amino-3-phénylpropanoïque</synonym> | |
| 394 | <abbrev>Phe</abbrev> | |
| 395 | <abbrev>F</abbrev> | |
| 396 | <authors>Jerome Pansanel</authors> | |
| 397 | <date>2006-05-10</date> | |
| 398 | </entry> | |
| 399 | <entry id="CS_2S-pyrrolidine-2-carboxylic_acid"> | |
| 400 | <name xml:lang="en">L-Proline</name> | |
| 401 | <name xml:lang="de">L-Prolin</name> | |
| 402 | <name xml:lang="fr">L-Proline</name> | |
| 403 | <filename>L-proline</filename> | |
| 404 | <synonym xml:lang="en">(2S)-Pyrrolidine-2-carboxylic acid</synonym> | |
| 405 | <synonym xml:lang="de">(2S)-Pyrrolidine-2-carbonsäure</synonym> | |
| 406 | <synonym xml:lang="fr">Acide (2S)-pyrrolidine-2-carboxylique</synonym> | |
| 407 | <abbrev>Pro</abbrev> | |
| 408 | <abbrev>P</abbrev> | |
| 409 | <authors>Jerome Pansanel</authors> | |
| 410 | <date>2006-05-10</date> | |
| 411 | </entry> | |
| 412 | <entry id="CS_2S-2-amino-3-hydroxypropanoic_acid"> | |
| 413 | <name xml:lang="en">L-Serine</name> | |
| 414 | <name xml:lang="de">L-Serin</name> | |
| 415 | <name xml:lang="fr">L-Sérine</name> | |
| 416 | <filename>L-serine</filename> | |
| 417 | <synonym xml:lang="en">(2S)-2-Amino-3-hydroxypropanoic acid</synonym> | |
| 418 | <synonym xml:lang="de">(2S)-2-Amino-3-hydroxypropansäure</synonym> | |
| 419 | <synonym xml:lang="fr">Acide (2S)-2-amino-3-hydroxypropanoïque</synonym> | |
| 420 | <abbrev>Ser</abbrev> | |
| 421 | <abbrev>S</abbrev> | |
| 422 | <authors>Jerome Pansanel</authors> | |
| 423 | <date>2006-05-10</date> | |
| 424 | </entry> | |
| 425 | <entry id="CS_2S_3R-2-amino-3-hydroxybutanoic_acid"> | |
| 426 | <name xml:lang="en">L-Threonine</name> | |
| 427 | <name xml:lang="de">L-Threonin</name> | |
| 428 | <name xml:lang="fr">L-Thréonine</name> | |
| 429 | <filename>L-threonine</filename> | |
| 430 | <synonym xml:lang="en">(2S,3R)-2-Amino-3-hydroxybutanoic acid</synonym> | |
| 431 | <synonym xml:lang="de">(2S,3R)-2-Amino-3-hydroxybutansäure</synonym> | |
| 432 | <synonym xml:lang="fr">Acide (2S,3R)-2-amino-3-hydroxybutanoïque</synonym> | |
| 433 | <abbrev>Thr</abbrev> | |
| 434 | <abbrev>T</abbrev> | |
| 435 | <authors>Jerome Pansanel</authors> | |
| 436 | <date>2006-05-10</date> | |
| 437 | </entry> | |
| 438 | <entry id="CS_2S-2-amino-3-1H-indol-3-yl_propanoic_acid"> | |
| 439 | <name xml:lang="en">L-Tryptophan</name> | |
| 440 | <name xml:lang="de">L-Tryptophan</name> | |
| 441 | <name xml:lang="fr">L-Tryptophane</name> | |
| 442 | <filename>L-tryptophan</filename> | |
| 443 | <synonym xml:lang="en">(2S)-2-Amino-3-(1H-indol-3-yl)propanoic acid</synonym> | |
| 444 | <synonym xml:lang="de">(2S)-2-Amino-3-(1H-indol-3-yl)propansäure</synonym> | |
| 445 | <synonym xml:lang="fr">Acide (2S)-2-amino-3-(1H-indol-3-yl)propanoïque</synonym> | |
| 446 | <abbrev>Trp</abbrev> | |
| 447 | <abbrev>W</abbrev> | |
| 448 | <authors>Jerome Pansanel</authors> | |
| 449 | <date>2006-05-10</date> | |
| 450 | </entry> | |
| 451 | <entry id="CS_2S-2-amino-3-4-hydroxyphenyl_propanoic_acid"> | |
| 452 | <name xml:lang="en">L-Tyrosine</name> | |
| 453 | <name xml:lang="de">L-Tyrosin</name> | |
| 454 | <name xml:lang="fr">L-Tyrosine</name> | |
| 455 | <filename>L-tyrosine</filename> | |
| 456 | <synonym xml:lang="en">(2S)-2-Amino-3-(4-hydroxyphenyl)propanoic acid</synonym> | |
| 457 | <synonym xml:lang="de">(2S)-2-Amino-3-(4-hydroxyphenyl)propansäure</synonym> | |
| 458 | <synonym xml:lang="fr">Acide (2S)-2-amino-3-(4-hydroxyphényl)propanoïque</synonym> | |
| 459 | <abbrev>Tyr</abbrev> | |
| 460 | <abbrev>Y</abbrev> | |
| 461 | <authors>Jerome Pansanel</authors> | |
| 462 | <date>2006-05-10</date> | |
| 463 | </entry> | |
| 464 | <entry id="CS_2S-2-amino-3-methylbutanoic_acid"> | |
| 465 | <name xml:lang="en">L-Valine</name> | |
| 466 | <name xml:lang="de">L-Valin</name> | |
| 467 | <name xml:lang="fr">L-Valine</name> | |
| 468 | <filename>L-valine</filename> | |
| 469 | <synonym xml:lang="en">(2S)-2-Amino-3-methylbutanoic acid</synonym> | |
| 470 | <synonym xml:lang="de">(2S)-2-Amino-3-methylbutansäure</synonym> | |
| 471 | <synonym xml:lang="fr">Acide (2S)-2-amino-3-méthylbutanoïque</synonym> | |
| 472 | <abbrev>Val</abbrev> | |
| 473 | <abbrev>V</abbrev> | |
| 474 | <authors>Jerome Pansanel</authors> | |
| 475 | <date>2006-05-10</date> | |
| 476 | </entry> | |
| 477 | <entry id="CS_2R_3R-2-amino-3-hydroxybutanoic_acid"> | |
| 478 | <name xml:lang="en">D-allo-Threonine</name> | |
| 479 | <name xml:lang="de">D-allo-Threonin</name> | |
| 480 | <name xml:lang="fr">D-allo-Thréonine</name> | |
| 481 | <filename>D-allo-threonine</filename> | |
| 482 | <synonym xml:lang="en">(2R,3R)-2-Amino-3-hydroxybutanoic acid</synonym> | |
| 483 | <synonym xml:lang="de">(2R,3R)-2-Amino-3-hydroxybutansäure</synonym> | |
| 484 | <synonym xml:lang="fr">Acide (2R,3R)-2-amino-3-hydroxybutanoïque</synonym> | |
| 485 | <authors>Jerome Pansanel</authors> | |
| 486 | <date>2006-06-26</date> | |
| 487 | </entry> | |
| 488 | <entry id="CS_2S_3R-2-amino-3-methylpentanoic_acid"> | |
| 489 | <name xml:lang="en">L-allo-Isoleucine</name> | |
| 490 | <name xml:lang="de">L-allo-Isoleucin</name> | |
| 491 | <name xml:lang="fr">L-allo-Isoleucine</name> | |
| 492 | <filename>L-allo-isoleucine</filename> | |
| 493 | <synonym xml:lang="en">(2S,3R)-2-Amino-3-methylpentanoic acid</synonym> | |
| 494 | <synonym xml:lang="de">(2S,3R)-2-Amino-3-methylpentansäure</synonym> | |
| 495 | <synonym xml:lang="fr">Acide (2S,3R)-2-amino-3-méthylpentanoïque</synonym> | |
| 496 | <authors>Jerome Pansanel</authors> | |
| 497 | <date>2006-06-26</date> | |
| 498 | </entry> | |
| 499 | <entry id="CS_S-2-amino-3-4-nitrophenylpropanoic_acid"> | |
| 500 | <name xml:lang="en">L-4-Nitrophenylalanine</name> | |
| 501 | <name xml:lang="fr">L-4-Nitrophénylalanine</name> | |
| 502 | <filename>L-4-nitrophenylalanine</filename> | |
| 503 | <synonym xml:lang="en">(S)-2-Amino-3-(4-nitrophenyl)propanoic acid</synonym> | |
| 504 | <synonym xml:lang="fr">Acide (S)-2-Amino-3-(4-nitrophényl)propanoïque</synonym> | |
| 505 | <authors>Jerome Pansanel</authors> | |
| 506 | <date>2007-12-03</date> | |
| 507 | </entry> | |
| 508 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chloro-2-ethenylbenzene"> | |
| 7 | <formula concise=" C 8 H 7 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H7Cl/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2"/> | |
| 9 | <name convention="IUPAC">1-Chloro-2-ethenylbenzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.128779" y3="0.244542" z3="0.297329"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.137578" y3="-0.728167" z3="-0.694550"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.935839" y3="-1.206692" z3="-1.208860"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.270690" y3="-0.713345" z3="-0.732048"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.301585" y3="0.266650" z3="0.266802"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.915923" y3="0.737756" z3="0.774027"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.576250" y3="0.780143" z3="0.762345"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.752622" y3="0.359742" z3="0.300927"/> | |
| 19 | <atom id="a9" elementType="Cl" x3="0.959531" y3="1.919043" z3="1.980168"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.068867" y3="0.628279" z3="0.709097"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.089613" y3="-1.116988" z3="-1.070354"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.941271" y3="-1.973152" z3="-1.990564"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.229176" y3="-1.082490" z3="-1.129784"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.518402" y3="1.544526" z3="1.548922"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.827847" y3="-0.398892" z3="-0.480108"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.700826" y3="0.739043" z3="0.666650"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a6 a1" order="1"/> | |
| 35 | <bond atomRefs2="a5 a7" order="1"/> | |
| 36 | <bond atomRefs2="a7 a8" order="2"/> | |
| 37 | <bond atomRefs2="a6 a9" order="1"/> | |
| 38 | <bond atomRefs2="a1 a10" order="1"/> | |
| 39 | <bond atomRefs2="a2 a11" order="1"/> | |
| 40 | <bond atomRefs2="a3 a12" order="1"/> | |
| 41 | <bond atomRefs2="a4 a13" order="1"/> | |
| 42 | <bond atomRefs2="a7 a14" order="1"/> | |
| 43 | <bond atomRefs2="a8 a15" order="1"/> | |
| 44 | <bond atomRefs2="a8 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">138.5942</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">138.0236279</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-63</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">189</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chloro-2-methoxybenzene"> | |
| 7 | <formula concise=" C 7 H 7 O 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H7ClO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3"/> | |
| 9 | <name convention="IUPAC">1-Chloro-2-methoxybenzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.503041" y3="0.096155" z3="0.114175"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.859732" y3="-1.181573" z3="-0.304324"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.876077" y3="-2.092982" z3="-0.672739"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.464621" y3="-1.728642" z3="-0.623574"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.839284" y3="-0.455551" z3="-0.207586"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.146498" y3="0.464767" z3="0.164436"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.159962" y3="-3.097713" z3="-1.001356"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.236437" y3="-2.448880" z3="-0.914458"/> | |
| 19 | <atom id="a9" elementType="O" x3="-0.082785" y3="1.754579" z3="0.594265"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.902310" y3="-0.190834" z3="-0.177025"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.419633" y3="2.182069" z3="0.677728"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.919409" y3="2.179596" z3="-0.297870"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.309686" y3="3.207788" z3="1.040439"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.002833" y3="1.590515" z3="1.392932"/> | |
| 25 | <atom id="a15" elementType="Cl" x3="2.713164" y3="1.181419" z3="0.555075"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.918523" y3="-1.460715" z3="-0.340119"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="2"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="2"/> | |
| 33 | <bond atomRefs2="a5 a6" order="1"/> | |
| 34 | <bond atomRefs2="a6 a1" order="2"/> | |
| 35 | <bond atomRefs2="a3 a7" order="1"/> | |
| 36 | <bond atomRefs2="a4 a8" order="1"/> | |
| 37 | <bond atomRefs2="a6 a9" order="1"/> | |
| 38 | <bond atomRefs2="a5 a10" order="1"/> | |
| 39 | <bond atomRefs2="a9 a11" order="1"/> | |
| 40 | <bond atomRefs2="a11 a12" order="1"/> | |
| 41 | <bond atomRefs2="a11 a13" order="1"/> | |
| 42 | <bond atomRefs2="a11 a14" order="1"/> | |
| 43 | <bond atomRefs2="a1 a15" order="1"/> | |
| 44 | <bond atomRefs2="a2 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">142.5829</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">142.0185425</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-27</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">196</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chloro-3-methoxybenzene"> | |
| 7 | <formula concise=" C 7 H 7 O 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3"/> | |
| 9 | <name convention="IUPAC">1-Chloro-3-methoxybenzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.908181" y3="-0.053516" z3="0.063542"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.170233" y3="-1.371913" z3="-0.302629"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.148564" y3="-2.247849" z3="-0.650574"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.169343" y3="-1.797204" z3="-0.632958"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.465101" y3="-0.490708" z3="-0.273026"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.419745" y3="0.382053" z3="0.076189"/> | |
| 17 | <atom id="a7" elementType="Cl" x3="2.768284" y3="-1.911545" z3="-0.321813"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.741129" y3="0.606947" z3="0.331345"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.382688" y3="-3.279144" z3="-0.934272"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.979426" y3="-2.481731" z3="-0.905942"/> | |
| 21 | <atom id="a11" elementType="O" x3="-0.838660" y3="1.652093" z3="0.415181"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.504053" y3="-0.141391" z3="-0.260706"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.148659" y3="2.586308" z3="0.776381"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.849840" y3="2.787657" z3="-0.041817"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.703529" y3="2.280563" z3="1.670983"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.444780" y3="3.479378" z3="0.990117"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="2"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="2"/> | |
| 33 | <bond atomRefs2="a5 a6" order="1"/> | |
| 34 | <bond atomRefs2="a6 a1" order="2"/> | |
| 35 | <bond atomRefs2="a2 a7" order="1"/> | |
| 36 | <bond atomRefs2="a1 a8" order="1"/> | |
| 37 | <bond atomRefs2="a3 a9" order="1"/> | |
| 38 | <bond atomRefs2="a4 a10" order="1"/> | |
| 39 | <bond atomRefs2="a6 a11" order="1"/> | |
| 40 | <bond atomRefs2="a5 a12" order="1"/> | |
| 41 | <bond atomRefs2="a11 a13" order="1"/> | |
| 42 | <bond atomRefs2="a13 a14" order="1"/> | |
| 43 | <bond atomRefs2="a13 a15" order="1"/> | |
| 44 | <bond atomRefs2="a13 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">142.5829</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">142.0185425</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">193</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chloro-4-methoxybenzene"> | |
| 7 | <formula concise=" C 7 H 7 O 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H7ClO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3"/> | |
| 9 | <name convention="IUPAC">1-Chloro-4-methoxybenzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.984834" y3="0.900234" z3="0.322745"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.254043" y3="-0.457658" z3="0.152142"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.227696" y3="-1.366905" z3="-0.079033"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.088989" y3="-0.923994" z3="-0.142403"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.361969" y3="0.437382" z3="0.028574"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.677043" y3="1.354965" z3="0.262091"/> | |
| 17 | <atom id="a7" elementType="Cl" x3="3.848485" y3="-1.003252" z3="0.227790"/> | |
| 18 | <atom id="a8" elementType="O" x3="-1.616187" y3="1.012106" z3="-0.009069"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.808080" y3="1.599807" z3="0.503848"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.459098" y3="-2.429607" z3="-0.210463"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.889800" y3="-1.649181" z3="-0.325067"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.456310" y3="2.420480" z3="0.395216"/> | |
| 23 | <atom id="a13" elementType="C" x3="-2.713456" y3="0.163611" z3="-0.239571"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.554733" y3="0.861735" z3="-0.218294"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.830532" y3="-0.589557" z3="0.548254"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.659924" y3="-0.330168" z3="-1.216759"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="2"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="2"/> | |
| 33 | <bond atomRefs2="a5 a6" order="1"/> | |
| 34 | <bond atomRefs2="a6 a1" order="2"/> | |
| 35 | <bond atomRefs2="a2 a7" order="1"/> | |
| 36 | <bond atomRefs2="a5 a8" order="1"/> | |
| 37 | <bond atomRefs2="a1 a9" order="1"/> | |
| 38 | <bond atomRefs2="a3 a10" order="1"/> | |
| 39 | <bond atomRefs2="a4 a11" order="1"/> | |
| 40 | <bond atomRefs2="a6 a12" order="1"/> | |
| 41 | <bond atomRefs2="a8 a13" order="1"/> | |
| 42 | <bond atomRefs2="a13 a14" order="1"/> | |
| 43 | <bond atomRefs2="a13 a15" order="1"/> | |
| 44 | <bond atomRefs2="a13 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">142.5829</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">142.0185425</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-18</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">199</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-phenylbutan-1-one"> | |
| 7 | <formula concise=" C 10 H 12 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3"/> | |
| 9 | <name convention="IUPAC">1-Phenylbutan-1-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.288874" y3="0.177792" z3="-0.393160"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.673400" y3="0.068408" z3="-0.356002"/> | |
| 13 | <atom id="a3" elementType="C" x3="3.275079" y3="-1.185517" z3="-0.404007"/> | |
| 14 | <atom id="a4" elementType="C" x3="2.490582" y3="-2.330006" z3="-0.495679"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.104222" y3="-2.225186" z3="-0.541734"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.499405" y3="-0.969475" z3="-0.484716"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.804479" y3="1.166393" z3="-0.352864"/> | |
| 18 | <atom id="a8" elementType="H" x3="3.290500" y3="0.970386" z3="-0.288815"/> | |
| 19 | <atom id="a9" elementType="H" x3="4.366336" y3="-1.270401" z3="-0.372039"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.963516" y3="-3.316787" z3="-0.537043"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.486424" y3="-3.126240" z3="-0.630540"/> | |
| 22 | <atom id="a12" elementType="C" x3="-0.988635" y3="-0.856722" z3="-0.536289"/> | |
| 23 | <atom id="a13" elementType="C" x3="-1.641521" y3="0.014160" z3="0.521383"/> | |
| 24 | <atom id="a14" elementType="O" x3="-1.643532" y3="-1.446399" z3="-1.373968"/> | |
| 25 | <atom id="a15" elementType="C" x3="-1.795473" y3="1.445079" z3="0.027397"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.033492" y3="-0.008835" z3="1.447330"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.632390" y3="-0.398237" z3="0.798265"/> | |
| 28 | <atom id="a18" elementType="C" x3="-2.450282" y3="2.318923" z3="1.072653"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.388276" y3="1.461325" z3="-0.907955"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.794655" y3="1.853267" z3="-0.241275"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.864085" y3="2.350706" z3="2.000761"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.453698" y3="1.956223" z3="1.332680"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.556776" y3="3.351142" z3="0.715615"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="2"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a3 a4" order="2"/> | |
| 39 | <bond atomRefs2="a4 a5" order="1"/> | |
| 40 | <bond atomRefs2="a5 a6" order="2"/> | |
| 41 | <bond atomRefs2="a6 a1" order="1"/> | |
| 42 | <bond atomRefs2="a1 a7" order="1"/> | |
| 43 | <bond atomRefs2="a2 a8" order="1"/> | |
| 44 | <bond atomRefs2="a3 a9" order="1"/> | |
| 45 | <bond atomRefs2="a4 a10" order="1"/> | |
| 46 | <bond atomRefs2="a5 a11" order="1"/> | |
| 47 | <bond atomRefs2="a6 a12" order="1"/> | |
| 48 | <bond atomRefs2="a12 a13" order="1"/> | |
| 49 | <bond atomRefs2="a12 a14" order="2"/> | |
| 50 | <bond atomRefs2="a13 a15" order="1"/> | |
| 51 | <bond atomRefs2="a13 a16" order="1"/> | |
| 52 | <bond atomRefs2="a13 a17" order="1"/> | |
| 53 | <bond atomRefs2="a15 a18" order="1"/> | |
| 54 | <bond atomRefs2="a15 a19" order="1"/> | |
| 55 | <bond atomRefs2="a15 a20" order="1"/> | |
| 56 | <bond atomRefs2="a18 a21" order="1"/> | |
| 57 | <bond atomRefs2="a18 a22" order="1"/> | |
| 58 | <bond atomRefs2="a18 a23" order="1"/> | |
| 59 | </bondArray> | |
| 60 | <propertyList> | |
| 61 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">148.2017</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">148.0888150</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:mp" title="Melting point"> | |
| 68 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">12</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:bp" title="Boiling point"> | |
| 71 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">229</scalar> | |
| 72 | </property> | |
| 73 | </propertyList> | |
| 74 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1H-1_2-benzodiazepine"> | |
| 7 | <formula concise=" C 9 H 8 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H"/> | |
| 9 | <name convention="IUPAC">1H-1,2-Benzodiazepine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.870774" y3="0.002348" z3="-0.025621"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.247153" y3="-1.320933" z3="-0.209613"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.287525" y3="-2.326820" z3="-0.172563"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.046885" y3="-2.008048" z3="0.038928"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.434347" y3="-0.674233" z3="0.223143"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.531517" y3="0.347105" z3="0.193390"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.227043" y3="1.761378" z3="0.391863"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.919624" y3="2.377433" z3="0.082441"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.094218" y3="1.738496" z3="-0.495515"/> | |
| 20 | <atom id="a10" elementType="N" x3="-2.485994" y3="0.516588" z3="-0.325194"/> | |
| 21 | <atom id="a11" elementType="N" x3="-1.823175" y3="-0.381711" z3="0.535990"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.633774" y3="0.789615" z3="-0.050631"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.298929" y3="-1.572106" z3="-0.380689"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.583097" y3="-3.372179" z3="-0.310522"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.791030" y3="-2.814380" z3="0.064826"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.051547" y3="2.355485" z3="0.810733"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.020287" y3="3.457268" z3="0.250196"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.742519" y3="2.339378" z3="-1.147808"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.373279" y3="-1.214683" z3="0.526647"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="2"/> | |
| 34 | <bond atomRefs2="a3 a4" order="1"/> | |
| 35 | <bond atomRefs2="a4 a5" order="2"/> | |
| 36 | <bond atomRefs2="a5 a6" order="1"/> | |
| 37 | <bond atomRefs2="a6 a1" order="2"/> | |
| 38 | <bond atomRefs2="a6 a7" order="1"/> | |
| 39 | <bond atomRefs2="a7 a8" order="2"/> | |
| 40 | <bond atomRefs2="a8 a9" order="1"/> | |
| 41 | <bond atomRefs2="a9 a10" order="2"/> | |
| 42 | <bond atomRefs2="a10 a11" order="1"/> | |
| 43 | <bond atomRefs2="a11 a5" order="1"/> | |
| 44 | <bond atomRefs2="a1 a12" order="1"/> | |
| 45 | <bond atomRefs2="a2 a13" order="1"/> | |
| 46 | <bond atomRefs2="a3 a14" order="1"/> | |
| 47 | <bond atomRefs2="a4 a15" order="1"/> | |
| 48 | <bond atomRefs2="a7 a16" order="1"/> | |
| 49 | <bond atomRefs2="a8 a17" order="1"/> | |
| 50 | <bond atomRefs2="a9 a18" order="1"/> | |
| 51 | <bond atomRefs2="a11 a19" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">144.1732</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">144.0687483</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1H-1_4-benzodiazepine"> | |
| 7 | <formula concise=" C 9 H 8 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H8N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7,11H"/> | |
| 9 | <name convention="IUPAC">1H-1,4-Benzodiazepine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.978417" y3="0.178342" z3="0.027085"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.378101" y3="-1.140799" z3="-0.146084"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.434709" y3="-2.160778" z3="-0.105134"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.093352" y3="-1.863350" z3="0.098265"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.318627" y3="-0.534885" z3="0.269300"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.634187" y3="0.498432" z3="0.235522"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.302391" y3="1.915718" z3="0.430058"/> | |
| 18 | <atom id="a8" elementType="N" x3="-0.785310" y3="2.531775" z3="0.111791"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.934227" y3="1.947304" z3="-0.472388"/> | |
| 20 | <atom id="a10" elementType="C" x3="-2.372080" y3="0.691274" z3="-0.283738"/> | |
| 21 | <atom id="a11" elementType="N" x3="-1.709348" y3="-0.262174" z3="0.564166"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.726646" y3="0.979883" z3="0.002301"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.434639" y3="-1.375936" z3="-0.310431"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.747478" y3="-3.202456" z3="-0.233119"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.635291" y3="-2.683245" z3="0.130625"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.080483" y3="2.551513" z3="0.878864"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.491937" y3="2.666321" z3="-1.084909"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.233397" y3="-1.108744" z3="0.604474"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.330186" y3="0.371805" z3="-0.716648"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="2"/> | |
| 34 | <bond atomRefs2="a3 a4" order="1"/> | |
| 35 | <bond atomRefs2="a4 a5" order="2"/> | |
| 36 | <bond atomRefs2="a5 a6" order="1"/> | |
| 37 | <bond atomRefs2="a6 a1" order="2"/> | |
| 38 | <bond atomRefs2="a6 a7" order="1"/> | |
| 39 | <bond atomRefs2="a7 a8" order="2"/> | |
| 40 | <bond atomRefs2="a8 a9" order="1"/> | |
| 41 | <bond atomRefs2="a9 a10" order="2"/> | |
| 42 | <bond atomRefs2="a10 a11" order="1"/> | |
| 43 | <bond atomRefs2="a11 a5" order="1"/> | |
| 44 | <bond atomRefs2="a1 a12" order="1"/> | |
| 45 | <bond atomRefs2="a2 a13" order="1"/> | |
| 46 | <bond atomRefs2="a3 a14" order="1"/> | |
| 47 | <bond atomRefs2="a4 a15" order="1"/> | |
| 48 | <bond atomRefs2="a7 a16" order="1"/> | |
| 49 | <bond atomRefs2="a9 a17" order="1"/> | |
| 50 | <bond atomRefs2="a11 a18" order="1"/> | |
| 51 | <bond atomRefs2="a10 a19" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">144.1732</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">144.0687483</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1S_2R-1_2-diphenylethane-1_2-diol"> | |
| 7 | <formula concise=" C 14 H 14 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14+"/> | |
| 9 | <name convention="IUPAC">(1S,2R)-1,2-Diphenylethane-1,2-diol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.818653" y3="2.962399" z3="1.089739"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.610393" y3="2.763846" z3="-0.037223"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.109977" y3="2.043228" z3="-1.114775"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.821942" y3="1.517398" z3="-1.071314"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.023637" y3="1.717318" z3="0.054306"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.530609" y3="2.444921" z3="1.135362"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.384578" y3="1.180845" z3="0.153552"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.398777" y3="-0.135547" z3="0.998857"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.779529" y3="-1.323505" z3="0.301830"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.506189" y3="-2.097651" z3="-0.603756"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.546196" y3="-1.660365" z3="0.582389"/> | |
| 22 | <atom id="a12" elementType="C" x3="1.135734" y3="-2.756615" z3="-0.036243"/> | |
| 23 | <atom id="a13" elementType="C" x3="-0.913713" y3="-3.194751" z3="-1.219463"/> | |
| 24 | <atom id="a14" elementType="C" x3="0.406720" y3="-3.526136" z3="-0.936772"/> | |
| 25 | <atom id="a15" elementType="O" x3="-1.916876" y3="1.029940" z3="-1.144910"/> | |
| 26 | <atom id="a16" elementType="O" x3="-2.756297" y3="-0.354774" z3="1.346884"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.208934" y3="3.531013" z3="1.939935"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.623575" y3="3.176505" z3="-0.074802"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.729473" y3="1.887345" z3="-2.004004"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.439445" y3="0.948064" z3="-1.926645"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.092641" y3="2.610473" z3="2.022035"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.013371" y3="1.944021" z3="0.682520"/> | |
| 33 | <atom id="a23" elementType="H" x3="-0.837751" y3="0.070127" z3="1.946031"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.546077" y3="-1.839997" z3="-0.838491"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.127460" y3="-1.053251" z3="1.286874"/> | |
| 36 | <atom id="a26" elementType="H" x3="2.176641" y3="-3.013205" z3="0.186500"/> | |
| 37 | <atom id="a27" elementType="H" x3="-1.489079" y3="-3.796146" z3="-1.930867"/> | |
| 38 | <atom id="a28" elementType="H" x3="0.871982" y3="-4.389679" z3="-1.422975"/> | |
| 39 | <atom id="a29" elementType="H" x3="-2.731433" y3="0.554166" z3="-1.045631"/> | |
| 40 | <atom id="a30" elementType="H" x3="-2.815062" y3="-1.239989" z3="1.681057"/> | |
| 41 | </atomArray> | |
| 42 | <bondArray> | |
| 43 | <bond atomRefs2="a1 a2" order="2"/> | |
| 44 | <bond atomRefs2="a2 a3" order="1"/> | |
| 45 | <bond atomRefs2="a3 a4" order="2"/> | |
| 46 | <bond atomRefs2="a4 a5" order="1"/> | |
| 47 | <bond atomRefs2="a5 a6" order="2"/> | |
| 48 | <bond atomRefs2="a1 a6" order="1"/> | |
| 49 | <bond atomRefs2="a5 a7" order="1"/> | |
| 50 | <bond atomRefs2="a7 a8" order="1"/> | |
| 51 | <bond atomRefs2="a8 a9" order="1"/> | |
| 52 | <bond atomRefs2="a9 a10" order="2"/> | |
| 53 | <bond atomRefs2="a9 a11" order="1"/> | |
| 54 | <bond atomRefs2="a11 a12" order="2"/> | |
| 55 | <bond atomRefs2="a10 a13" order="1"/> | |
| 56 | <bond atomRefs2="a13 a14" order="2"/> | |
| 57 | <bond atomRefs2="a14 a12" order="1"/> | |
| 58 | <bond atomRefs2="a7 a15" order="1"/> | |
| 59 | <bond atomRefs2="a8 a16" order="1"/> | |
| 60 | <bond atomRefs2="a1 a17" order="1"/> | |
| 61 | <bond atomRefs2="a2 a18" order="1"/> | |
| 62 | <bond atomRefs2="a3 a19" order="1"/> | |
| 63 | <bond atomRefs2="a4 a20" order="1"/> | |
| 64 | <bond atomRefs2="a6 a21" order="1"/> | |
| 65 | <bond atomRefs2="a7 a22" order="1"/> | |
| 66 | <bond atomRefs2="a8 a23" order="1"/> | |
| 67 | <bond atomRefs2="a10 a24" order="1"/> | |
| 68 | <bond atomRefs2="a11 a25" order="1"/> | |
| 69 | <bond atomRefs2="a12 a26" order="1"/> | |
| 70 | <bond atomRefs2="a13 a27" order="1"/> | |
| 71 | <bond atomRefs2="a14 a28" order="1"/> | |
| 72 | <bond atomRefs2="a15 a29" order="1"/> | |
| 73 | <bond atomRefs2="a16 a30" order="1"/> | |
| 74 | </bondArray> | |
| 75 | <propertyList> | |
| 76 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 77 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">214.2598</scalar> | |
| 78 | </property> | |
| 79 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 80 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">214.0993797</scalar> | |
| 81 | </property> | |
| 82 | <property dictRef="cml:mp" title="Melting point"> | |
| 83 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">138</scalar> | |
| 84 | </property> | |
| 85 | </propertyList> | |
| 86 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_2-xylene"> | |
| 7 | <formula concise=" C 8 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3"/> | |
| 9 | <name convention="IUPAC">1,2-Xylene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.683096" y3="-0.280955" z3="0.012574"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.411744" y3="-1.650019" z3="0.049176"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.898427" y3="-2.111936" z3="0.053732"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.953128" y3="-1.206612" z3="0.021580"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.694045" y3="0.157772" z3="-0.014766"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.381067" y3="0.632608" z3="-0.019916"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.131212" y3="2.096690" z3="-0.061733"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.093389" y3="0.186854" z3="0.009939"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.098952" y3="-3.187709" z3="0.082783"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.986729" y3="-1.567174" z3="0.024657"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.528324" y3="0.868398" z3="-0.039878"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.413545" y3="2.374384" z3="-0.975337"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.478830" y3="2.416655" z3="0.794938"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.062149" y3="2.678566" z3="-0.041249"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.240348" y3="-2.367215" z3="0.074400"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.305656" y3="0.795732" z3="0.900357"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.299142" y3="0.810483" z3="-0.871598"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.808284" y3="-0.646522" z3="0.000342"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="2"/> | |
| 32 | <bond atomRefs2="a6 a1" order="1"/> | |
| 33 | <bond atomRefs2="a1 a8" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a15" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="2"/> | |
| 37 | <bond atomRefs2="a3 a9" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a4 a10" order="1"/> | |
| 40 | <bond atomRefs2="a5 a6" order="2"/> | |
| 41 | <bond atomRefs2="a5 a11" order="1"/> | |
| 42 | <bond atomRefs2="a6 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a12" order="1"/> | |
| 44 | <bond atomRefs2="a7 a13" order="1"/> | |
| 45 | <bond atomRefs2="a7 a14" order="1"/> | |
| 46 | <bond atomRefs2="a8 a16" order="1"/> | |
| 47 | <bond atomRefs2="a8 a17" order="1"/> | |
| 48 | <bond atomRefs2="a8 a18" order="1"/> | |
| 49 | </bondArray> | |
| 50 | <propertyList> | |
| 51 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">106.1650</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">106.0782503</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:mp" title="Melting point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-24</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:bp" title="Boiling point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">144</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_3-xylene"> | |
| 7 | <formula concise=" C 8 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3"/> | |
| 9 | <name convention="IUPAC">1,3-Xylene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.770749" y3="0.278148" z3="0.054225"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.532661" y3="-1.097615" z3="0.044066"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.776130" y3="-1.570430" z3="-0.045176"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.836455" y3="-0.673427" z3="-0.122671"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.598847" y3="0.694749" z3="-0.111530"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.290905" y3="1.177465" z3="-0.023428"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.040979" y3="2.642025" z3="-0.022457"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.800494" y3="0.648218" z3="0.124519"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.676631" y3="-2.041570" z3="0.131824"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.970245" y3="-2.648746" z3="-0.053494"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.862725" y3="-1.048251" z3="-0.192204"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.435319" y3="1.399470" z3="-0.170911"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.142573" y3="3.049759" z3="-1.037485"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.967361" y3="2.890192" z3="0.334333"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.759411" y3="3.169622" z3="0.618945"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.201464" y3="-1.928606" z3="1.090080"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.404821" y3="-1.851543" z3="-0.668048"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.359407" y3="-3.089460" z3="0.049413"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="2"/> | |
| 32 | <bond atomRefs2="a6 a1" order="1"/> | |
| 33 | <bond atomRefs2="a1 a8" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a9" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="2"/> | |
| 37 | <bond atomRefs2="a3 a10" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a4 a11" order="1"/> | |
| 40 | <bond atomRefs2="a5 a6" order="2"/> | |
| 41 | <bond atomRefs2="a5 a12" order="1"/> | |
| 42 | <bond atomRefs2="a6 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a13" order="1"/> | |
| 44 | <bond atomRefs2="a7 a14" order="1"/> | |
| 45 | <bond atomRefs2="a7 a15" order="1"/> | |
| 46 | <bond atomRefs2="a9 a16" order="1"/> | |
| 47 | <bond atomRefs2="a9 a17" order="1"/> | |
| 48 | <bond atomRefs2="a9 a18" order="1"/> | |
| 49 | </bondArray> | |
| 50 | <propertyList> | |
| 51 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">106.1650</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">106.0782503</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:mp" title="Melting point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-48</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:bp" title="Boiling point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">138</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_3_5-trichloro-2-methoxybenzene"> | |
| 7 | <formula concise=" C 7 H 5 O 1 Cl 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3"/> | |
| 9 | <name convention="IUPAC">1,3,5-Trichloro-2-methoxybenzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.215591" y3="-0.272964" z3="-0.287603"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.140293" y3="-1.666344" z3="-0.365665"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.109464" y3="-2.284178" z3="-0.451753"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.285124" y3="-1.529962" z3="-0.460463"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.209645" y3="-0.136606" z3="-0.382620"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.041589" y3="0.503879" z3="-0.303950"/> | |
| 17 | <atom id="a7" elementType="O" x3="0.121998" y3="1.885687" z3="-0.356316"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.101535" y3="2.511070" z3="0.930083"/> | |
| 19 | <atom id="a9" elementType="Cl" x3="-2.654155" y3="0.753947" z3="-0.390519"/> | |
| 20 | <atom id="a10" elementType="Cl" x3="2.746733" y3="0.450368" z3="-0.178648"/> | |
| 21 | <atom id="a11" elementType="Cl" x3="-0.200929" y3="-3.976679" z3="-0.546373"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.061571" y3="-2.271190" z3="-0.360162"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.265940" y3="-2.027620" z3="-0.529241"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.858380" y3="2.287753" z3="1.454500"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.181594" y3="3.600337" z3="0.688198"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.972735" y3="2.172504" z3="1.540531"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a6 a1" order="1"/> | |
| 35 | <bond atomRefs2="a6 a7" order="1"/> | |
| 36 | <bond atomRefs2="a7 a8" order="1"/> | |
| 37 | <bond atomRefs2="a5 a9" order="1"/> | |
| 38 | <bond atomRefs2="a1 a10" order="1"/> | |
| 39 | <bond atomRefs2="a3 a11" order="1"/> | |
| 40 | <bond atomRefs2="a2 a12" order="1"/> | |
| 41 | <bond atomRefs2="a4 a13" order="1"/> | |
| 42 | <bond atomRefs2="a8 a14" order="1"/> | |
| 43 | <bond atomRefs2="a8 a15" order="1"/> | |
| 44 | <bond atomRefs2="a8 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">211.4730</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">209.9405978</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">61</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">240</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_3_5-trimethylbenzene"> | |
| 7 | <formula concise=" C 9 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3"/> | |
| 9 | <name convention="IUPAC">1,3,5-Trimethylbenzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.431904" y3="1.327036" z3="-0.054735"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.931785" y3="1.035541" z3="-0.031654"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.366151" y3="-0.288683" z3="0.022187"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.431409" y3="-1.323467" z3="0.048138"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.933456" y3="-1.037875" z3="0.021379"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.362281" y3="0.288314" z3="-0.028566"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.819343" y3="-0.596299" z3="0.064980"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.892671" y3="2.739279" z3="-0.094009"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.434828" y3="0.515302" z3="-0.048630"/> | |
| 20 | <atom id="a10" elementType="C" x3="1.926859" y3="-2.142989" z3="0.030940"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.665273" y3="1.850225" z3="-0.056750"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.770842" y3="-2.365299" z3="0.088430"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.037889" y3="3.122423" z3="0.925416"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.164724" y3="3.393182" z3="-0.592175"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.848362" y3="2.841899" z3="-0.624862"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.550311" y3="-3.026244" z3="0.563598"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.867640" y3="-1.842206" z3="0.510736"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.163873" y3="-2.452611" z3="-0.996213"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.415619" y3="0.173573" z3="-0.442372"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.167712" y3="-0.651922" z3="1.105466"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.046663" y3="-1.559177" z3="-0.411305"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="2"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="2"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="2"/> | |
| 39 | <bond atomRefs2="a6 a1" order="1"/> | |
| 40 | <bond atomRefs2="a3 a7" order="1"/> | |
| 41 | <bond atomRefs2="a1 a8" order="1"/> | |
| 42 | <bond atomRefs2="a6 a9" order="1"/> | |
| 43 | <bond atomRefs2="a5 a10" order="1"/> | |
| 44 | <bond atomRefs2="a2 a11" order="1"/> | |
| 45 | <bond atomRefs2="a4 a12" order="1"/> | |
| 46 | <bond atomRefs2="a8 a13" order="1"/> | |
| 47 | <bond atomRefs2="a8 a14" order="1"/> | |
| 48 | <bond atomRefs2="a8 a15" order="1"/> | |
| 49 | <bond atomRefs2="a10 a16" order="1"/> | |
| 50 | <bond atomRefs2="a10 a17" order="1"/> | |
| 51 | <bond atomRefs2="a10 a18" order="1"/> | |
| 52 | <bond atomRefs2="a7 a19" order="1"/> | |
| 53 | <bond atomRefs2="a7 a20" order="1"/> | |
| 54 | <bond atomRefs2="a7 a21" order="1"/> | |
| 55 | </bondArray> | |
| 56 | <propertyList> | |
| 57 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">120.1916</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">120.0939004</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:mp" title="Melting point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-45</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:bp" title="Boiling point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">165</scalar> | |
| 68 | </property> | |
| 69 | </propertyList> | |
| 70 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_4-xylene"> | |
| 7 | <formula concise=" C 8 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3"/> | |
| 9 | <name convention="IUPAC">1,4-Xylene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.310928" y3="0.464123" z3="0.000144"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.058314" y3="-0.900792" z3="0.048855"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.254434" y3="-1.374903" z3="0.050138"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.310811" y3="-0.464156" z3="0.000063"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.058153" y3="0.900828" z3="-0.048708"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.254520" y3="1.374974" z3="-0.049983"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.524953" y3="2.833915" z3="-0.118307"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.524922" y3="-2.833844" z3="0.118200"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.344251" y3="-0.828234" z3="-0.001149"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.893210" y3="1.609270" z3="-0.086043"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.607173" y3="3.159438" z3="-1.164456"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.464290" y3="3.098887" z3="0.384897"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.278187" y3="3.419940" z3="0.347823"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.893064" y3="-1.609580" z3="0.086109"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.344351" y3="0.828364" z3="0.001353"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.277423" y3="-3.419989" z3="-0.349072"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.464830" y3="-3.098314" z3="-0.384096"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.606219" y3="-3.159930" z3="1.164231"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="2"/> | |
| 32 | <bond atomRefs2="a6 a1" order="1"/> | |
| 33 | <bond atomRefs2="a1 a15" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a14" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="2"/> | |
| 37 | <bond atomRefs2="a3 a8" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a4 a9" order="1"/> | |
| 40 | <bond atomRefs2="a5 a6" order="2"/> | |
| 41 | <bond atomRefs2="a5 a10" order="1"/> | |
| 42 | <bond atomRefs2="a6 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a11" order="1"/> | |
| 44 | <bond atomRefs2="a7 a12" order="1"/> | |
| 45 | <bond atomRefs2="a7 a13" order="1"/> | |
| 46 | <bond atomRefs2="a8 a16" order="1"/> | |
| 47 | <bond atomRefs2="a8 a17" order="1"/> | |
| 48 | <bond atomRefs2="a8 a18" order="1"/> | |
| 49 | </bondArray> | |
| 50 | <propertyList> | |
| 51 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">106.1650</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">106.0782503</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:mp" title="Melting point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">12</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:bp" title="Boiling point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">138</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Bromophenol"> | |
| 7 | <formula concise=" C 6 H 5 O 1 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H"/> | |
| 9 | <name convention="IUPAC">2-Bromophenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.242726" y3="1.665981" z3="0.063650"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.058357" y3="1.164739" z3="0.049294"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.229095" y3="-0.201161" z3="-0.002956"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.158253" y3="-1.089774" z3="-0.041459"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.148180" y3="-0.583339" z3="-0.027181"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.329570" y3="0.795701" z3="0.025601"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.409232" y3="2.747008" z3="0.105128"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.929916" y3="1.826171" z3="0.078132"/> | |
| 19 | <atom id="a9" elementType="Br" x3="2.931937" y3="-0.949042" z3="-0.025235"/> | |
| 20 | <atom id="a10" elementType="O" x3="0.493257" y3="-2.409476" z3="-0.090988"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.013684" y3="-1.254091" z3="-0.056729"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.346916" y3="1.201278" z3="0.037221"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.310507" y3="-2.913993" z3="-0.114478"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="2"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="2"/> | |
| 29 | <bond atomRefs2="a4 a5" order="1"/> | |
| 30 | <bond atomRefs2="a5 a6" order="2"/> | |
| 31 | <bond atomRefs2="a6 a1" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a2 a8" order="1"/> | |
| 34 | <bond atomRefs2="a3 a9" order="1"/> | |
| 35 | <bond atomRefs2="a4 a10" order="1"/> | |
| 36 | <bond atomRefs2="a5 a11" order="1"/> | |
| 37 | <bond atomRefs2="a6 a12" order="1"/> | |
| 38 | <bond atomRefs2="a10 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">173.0073</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">171.9523768</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">5</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">195</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-chloro-4-nitroaniline"> | |
| 7 | <formula concise=" C 6 H 5 N 2 O 2 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2,(H,10,11)"/> | |
| 9 | <name convention="IUPAC">2-Chloro-4-nitroaniline</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.261354" y3="0.542047" z3="0.067704"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.076702" y3="-0.833096" z3="0.081632"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.218042" y3="-1.362427" z3="0.036080"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.320311" y3="-0.496413" z3="-0.025441"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.161099" y3="1.418411" z3="0.011311"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.134789" y3="0.874466" z3="-0.042246"/> | |
| 17 | <atom id="a7" elementType="N" x3="-0.424735" y3="-2.840025" z3="0.051977"/> | |
| 18 | <atom id="a8" elementType="N" x3="0.343865" y3="2.814785" z3="0.109271"/> | |
| 19 | <atom id="a9" elementType="Cl" x3="2.836520" y3="1.150389" z3="0.115269"/> | |
| 20 | <atom id="a10" elementType="O" x3="0.539770" y3="-3.579954" z3="0.070295"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.958163" y3="-1.490181" z3="0.128848"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.342734" y3="-0.899226" z3="-0.061569"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.010842" y3="1.533549" z3="-0.093171"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.406182" y3="3.336422" z3="-0.282132"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.236062" y3="3.117471" z3="-0.211820"/> | |
| 26 | <atom id="a16" elementType="O" x3="-1.555901" y3="-3.286219" z3="0.043990"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="2"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a1 a5" order="2"/> | |
| 33 | <bond atomRefs2="a6 a4" order="2"/> | |
| 34 | <bond atomRefs2="a5 a6" order="1"/> | |
| 35 | <bond atomRefs2="a3 a7" order="1"/> | |
| 36 | <bond atomRefs2="a1 a9" order="1"/> | |
| 37 | <bond atomRefs2="a8 a5" order="1"/> | |
| 38 | <bond atomRefs2="a7 a10" order="2"/> | |
| 39 | <bond atomRefs2="a2 a11" order="1"/> | |
| 40 | <bond atomRefs2="a4 a12" order="1"/> | |
| 41 | <bond atomRefs2="a6 a13" order="1"/> | |
| 42 | <bond atomRefs2="a8 a14" order="1"/> | |
| 43 | <bond atomRefs2="a8 a15" order="1"/> | |
| 44 | <bond atomRefs2="a7 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">172.5691</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">172.0039551</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">108</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-chloro-5-methylphenol"> | |
| 7 | <formula concise=" C 7 H 7 O 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H7ClO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3"/> | |
| 9 | <name convention="IUPAC">2-Chloro-5-methylphenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.780039" y3="0.411961" z3="0.108549"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.059442" y3="-0.950531" z3="-0.044722"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.028530" y3="-1.866357" z3="-0.235451"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.302944" y3="-1.442340" z3="-0.277332"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.587142" y3="-0.070961" z3="-0.123227"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.546185" y3="0.848792" z3="0.068779"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.902955" y3="0.327366" z3="-0.167225"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.870969" y3="1.393059" z3="0.311762"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.262051" y3="-2.936169" z3="-0.354676"/> | |
| 20 | <atom id="a10" elementType="Cl" x3="-2.529525" y3="-2.591449" z3="-0.511767"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.776771" y3="1.917320" z3="0.188297"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.925563" y3="1.288357" z3="-0.046104"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.870181" y3="0.892898" z3="0.321709"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.734052" y3="1.927986" z3="1.284898"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.864922" y3="2.153583" z3="-0.508876"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.100900" y3="-1.303517" z3="-0.014614"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="2"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="2"/> | |
| 33 | <bond atomRefs2="a5 a6" order="1"/> | |
| 34 | <bond atomRefs2="a6 a1" order="2"/> | |
| 35 | <bond atomRefs2="a5 a7" order="1"/> | |
| 36 | <bond atomRefs2="a1 a8" order="1"/> | |
| 37 | <bond atomRefs2="a3 a9" order="1"/> | |
| 38 | <bond atomRefs2="a4 a10" order="1"/> | |
| 39 | <bond atomRefs2="a6 a11" order="1"/> | |
| 40 | <bond atomRefs2="a7 a12" order="1"/> | |
| 41 | <bond atomRefs2="a8 a13" order="1"/> | |
| 42 | <bond atomRefs2="a8 a14" order="1"/> | |
| 43 | <bond atomRefs2="a8 a15" order="1"/> | |
| 44 | <bond atomRefs2="a2 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">142.5829</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">142.0185425</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">46</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">196</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-chlorophenol"> | |
| 7 | <formula concise=" C 6 H 5 O 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H"/> | |
| 9 | <name convention="IUPAC">2-Chlorophenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.242968" y3="1.650398" z3="0.062911"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.056544" y3="1.156671" z3="0.048840"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.280035" y3="-0.216478" z3="-0.003409"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.187423" y3="-1.097185" z3="-0.041746"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.121727" y3="-0.597103" z3="-0.027495"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.325126" y3="0.776118" z3="0.024863"/> | |
| 17 | <atom id="a7" elementType="O" x3="0.478847" y3="-2.430997" z3="-0.092178"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.980491" y3="-1.277462" z3="-0.057169"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.346364" y3="1.171272" z3="0.036204"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.342035" y3="-2.906702" z3="-0.113735"/> | |
| 21 | <atom id="a11" elementType="Cl" x3="2.857969" y3="-0.799688" z3="-0.019814"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.414196" y3="2.730858" z3="0.104089"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.912089" y3="1.840299" z3="0.078640"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="2"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="2"/> | |
| 29 | <bond atomRefs2="a4 a5" order="1"/> | |
| 30 | <bond atomRefs2="a5 a6" order="2"/> | |
| 31 | <bond atomRefs2="a6 a1" order="1"/> | |
| 32 | <bond atomRefs2="a4 a7" order="1"/> | |
| 33 | <bond atomRefs2="a5 a8" order="1"/> | |
| 34 | <bond atomRefs2="a6 a9" order="1"/> | |
| 35 | <bond atomRefs2="a7 a10" order="1"/> | |
| 36 | <bond atomRefs2="a3 a11" order="1"/> | |
| 37 | <bond atomRefs2="a1 a12" order="1"/> | |
| 38 | <bond atomRefs2="a2 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">128.5563</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">128.0028925</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">8</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">175</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-hydroxybenzaldehyde"> | |
| 7 | <formula concise=" C 7 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H"/> | |
| 9 | <name convention="IUPAC">2-Hydroxybenzaldehyde</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.082951" y3="1.039739" z3="-0.071251"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.479964" y3="0.854580" z3="-0.042290"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.990410" y3="-0.426372" z3="0.053573"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.137134" y3="-1.532843" z3="0.121248"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.233889" y3="-1.355280" z3="0.092281"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.783337" y3="-0.070158" z3="-0.004566"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.245092" y3="0.096609" z3="-0.034867"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.764840" y3="1.197319" z3="-0.116357"/> | |
| 19 | <atom id="a9" elementType="O" x3="-0.354231" y3="2.318117" z3="-0.165006"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.147760" y3="1.722126" z3="-0.095669"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.074841" y3="-0.579268" z3="0.077096"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.559222" y3="-2.540000" z3="0.197227"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.903336" y3="-2.222296" z3="0.145008"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.869847" y3="-0.808634" z3="0.018125"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.317710" y3="2.306362" z3="-0.174551"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="2"/> | |
| 31 | <bond atomRefs2="a4 a5" order="1"/> | |
| 32 | <bond atomRefs2="a5 a6" order="2"/> | |
| 33 | <bond atomRefs2="a6 a1" order="1"/> | |
| 34 | <bond atomRefs2="a6 a7" order="1"/> | |
| 35 | <bond atomRefs2="a1 a9" order="1"/> | |
| 36 | <bond atomRefs2="a8 a7" order="2"/> | |
| 37 | <bond atomRefs2="a2 a10" order="1"/> | |
| 38 | <bond atomRefs2="a3 a11" order="1"/> | |
| 39 | <bond atomRefs2="a4 a12" order="1"/> | |
| 40 | <bond atomRefs2="a5 a13" order="1"/> | |
| 41 | <bond atomRefs2="a7 a14" order="1"/> | |
| 42 | <bond atomRefs2="a9 a15" order="1"/> | |
| 43 | </bondArray> | |
| 44 | <propertyList> | |
| 45 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1213</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0367794</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:mp" title="Melting point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">-4</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Boiling point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">197</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-phenylacetic_acid"> | |
| 7 | <formula concise=" C 8 H 8 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)"/> | |
| 9 | <name convention="IUPAC">2-Phenylacetic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.782856" y3="1.148933" z3="-0.331898"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.062222" y3="0.781917" z3="-0.733610"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.550727" y3="-0.486410" z3="-0.437924"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.757344" y3="-1.390179" z3="0.260890"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.477184" y3="-1.028522" z3="0.665024"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.015496" y3="0.243157" z3="0.368440"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.398021" y3="2.147555" z3="-0.569503"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.684941" y3="1.493948" z3="-1.285163"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.558416" y3="-0.773382" z3="-0.755600"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.139959" y3="-2.389334" z3="0.493521"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.147041" y3="-1.742986" z3="1.214038"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.385957" y3="0.640138" z3="0.814663"/> | |
| 23 | <atom id="a13" elementType="C" x3="-2.402895" y3="0.336975" z3="-0.262034"/> | |
| 24 | <atom id="a14" elementType="O" x3="-3.011318" y3="-0.868194" z3="-0.160724"/> | |
| 25 | <atom id="a15" elementType="O" x3="-2.755744" y3="1.031946" z3="-1.197127"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.418284" y3="1.724308" z3="1.043486"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.652692" y3="0.116537" z3="1.754975"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.622243" y3="-0.986409" z3="-0.881453"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="2"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="2"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a6" order="2"/> | |
| 36 | <bond atomRefs2="a6 a1" order="1"/> | |
| 37 | <bond atomRefs2="a1 a7" order="1"/> | |
| 38 | <bond atomRefs2="a2 a8" order="1"/> | |
| 39 | <bond atomRefs2="a3 a9" order="1"/> | |
| 40 | <bond atomRefs2="a4 a10" order="1"/> | |
| 41 | <bond atomRefs2="a5 a11" order="1"/> | |
| 42 | <bond atomRefs2="a6 a12" order="1"/> | |
| 43 | <bond atomRefs2="a12 a13" order="1"/> | |
| 44 | <bond atomRefs2="a13 a14" order="1"/> | |
| 45 | <bond atomRefs2="a13 a15" order="2"/> | |
| 46 | <bond atomRefs2="a12 a16" order="1"/> | |
| 47 | <bond atomRefs2="a12 a17" order="1"/> | |
| 48 | <bond atomRefs2="a14 a18" order="1"/> | |
| 49 | </bondArray> | |
| 50 | <propertyList> | |
| 51 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">136.1479</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">136.0524295</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:mp" title="Melting point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">77</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:bp" title="Boiling point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">265</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-phenylethanol"> | |
| 7 | <formula concise=" C 8 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2"/> | |
| 9 | <name convention="IUPAC">2-Phenylethanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.121423" y3="1.042788" z3="0.657540"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.757969" y3="1.180672" z3="0.424084"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.068104" y3="0.203452" z3="-0.295155"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.756154" y3="-0.910999" z3="-0.777352"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.119641" y3="-1.045321" z3="-0.541577"/> | |
| 16 | <atom id="a6" elementType="C" x3="2.803558" y3="-0.069520" z3="0.175714"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.396705" y3="0.348293" z3="-0.543113"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.194031" y3="-0.301222" z3="0.593414"/> | |
| 19 | <atom id="a9" elementType="O" x3="-3.577658" y3="-0.122831" z3="0.457359"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.658465" y3="1.812240" z3="1.221765"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.221478" y3="2.057270" z3="0.804691"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.219528" y3="-1.680623" z3="-1.343240"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.655117" y3="-1.921096" z3="-0.922235"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.877309" y3="-0.176399" z3="0.360288"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.666202" y3="-0.113002" z3="-1.514986"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.665004" y3="1.419568" z3="-0.636982"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.975991" y3="0.174262" z3="1.565596"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.946753" y3="-1.377561" z3="0.679196"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.836403" y3="-0.519972" z3="-0.365008"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="2"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="2"/> | |
| 37 | <bond atomRefs2="a6 a1" order="1"/> | |
| 38 | <bond atomRefs2="a3 a7" order="1"/> | |
| 39 | <bond atomRefs2="a7 a8" order="1"/> | |
| 40 | <bond atomRefs2="a8 a9" order="1"/> | |
| 41 | <bond atomRefs2="a1 a10" order="1"/> | |
| 42 | <bond atomRefs2="a2 a11" order="1"/> | |
| 43 | <bond atomRefs2="a4 a12" order="1"/> | |
| 44 | <bond atomRefs2="a5 a13" order="1"/> | |
| 45 | <bond atomRefs2="a6 a14" order="1"/> | |
| 46 | <bond atomRefs2="a7 a15" order="1"/> | |
| 47 | <bond atomRefs2="a7 a16" order="1"/> | |
| 48 | <bond atomRefs2="a8 a17" order="1"/> | |
| 49 | <bond atomRefs2="a8 a18" order="1"/> | |
| 50 | <bond atomRefs2="a9 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1644</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0731649</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:mp" title="Melting point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-27</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">219</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-pyridin-2-ylpyridine"> | |
| 7 | <formula concise=" C 10 H 8 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H"/> | |
| 9 | <name convention="IUPAC">2-Pyridin-2-ylpyridine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.960381" y3="0.202162" z3="0.414673"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.330782" y3="-1.088531" z3="0.030554"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.341811" y3="-1.973539" z3="-0.380300"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.012399" y3="-1.559758" z3="-0.400592"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.693637" y3="-0.253638" z3="-0.005194"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.693314" y3="0.254899" z3="-0.000354"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.015946" y3="1.548983" z3="0.429897"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.344908" y3="1.963729" z3="0.408651"/> | |
| 19 | <atom id="a9" elementType="C" x3="-3.329851" y3="1.091278" z3="-0.037268"/> | |
| 20 | <atom id="a10" elementType="C" x3="-2.955804" y3="-0.187739" z3="-0.455157"/> | |
| 21 | <atom id="a11" elementType="N" x3="1.675058" y3="0.606544" z3="0.396304"/> | |
| 22 | <atom id="a12" elementType="H" x3="4.381916" y3="-1.391381" z3="0.054933"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.603258" y3="-2.991662" z3="-0.686994"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.226048" y3="-2.252448" z3="-0.724059"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.232567" y3="2.231971" z3="0.780447"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.609316" y3="2.972608" z3="0.742203"/> | |
| 27 | <atom id="a17" elementType="H" x3="-4.380745" y3="1.394790" z3="-0.062701"/> | |
| 28 | <atom id="a18" elementType="N" x3="-1.670627" y3="-0.592885" z3="-0.436444"/> | |
| 29 | <atom id="a19" elementType="H" x3="3.686987" y3="0.951331" z3="0.749343"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.679198" y3="-0.926713" z3="-0.817943"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="2"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="2"/> | |
| 37 | <bond atomRefs2="a5 a6" order="1"/> | |
| 38 | <bond atomRefs2="a6 a7" order="2"/> | |
| 39 | <bond atomRefs2="a7 a8" order="1"/> | |
| 40 | <bond atomRefs2="a8 a9" order="2"/> | |
| 41 | <bond atomRefs2="a9 a10" order="1"/> | |
| 42 | <bond atomRefs2="a1 a11" order="2"/> | |
| 43 | <bond atomRefs2="a11 a5" order="1"/> | |
| 44 | <bond atomRefs2="a2 a12" order="1"/> | |
| 45 | <bond atomRefs2="a3 a13" order="1"/> | |
| 46 | <bond atomRefs2="a4 a14" order="1"/> | |
| 47 | <bond atomRefs2="a7 a15" order="1"/> | |
| 48 | <bond atomRefs2="a8 a16" order="1"/> | |
| 49 | <bond atomRefs2="a9 a17" order="1"/> | |
| 50 | <bond atomRefs2="a6 a18" order="1"/> | |
| 51 | <bond atomRefs2="a18 a10" order="2"/> | |
| 52 | <bond atomRefs2="a1 a19" order="1"/> | |
| 53 | <bond atomRefs2="a10 a20" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">156.1839</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">156.0687483</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">70</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:bp" title="Boiling point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">272</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_2-dimethyl-3H-benzofuran-7-yl_N-methylcarbamate"> | |
| 7 | <formula concise=" C 12 H 15 N 1 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)"/> | |
| 9 | <name convention="IUPAC">(2,2-Dimethyl-3H-benzofuran-7-yl) N-methylcarbamate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.659748" y3="3.431832" z3="-0.834670"/> | |
| 12 | <atom id="a2" elementType="N" x3="1.843230" y3="2.030434" z3="-0.428585"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.211939" y3="1.784762" z3="0.926146"/> | |
| 14 | <atom id="a4" elementType="O" x3="2.690918" y3="2.588679" z3="1.702814"/> | |
| 15 | <atom id="a5" elementType="O" x3="2.160443" y3="0.545211" z3="1.515666"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.668613" y3="-0.534858" z3="0.795838"/> | |
| 17 | <atom id="a7" elementType="C" x3="2.541669" y3="-1.599132" z3="0.514072"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.321308" y3="-0.687702" z3="0.460223"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.148006" y3="-1.857655" z3="-0.164113"/> | |
| 20 | <atom id="a10" elementType="C" x3="2.064937" y3="-2.755309" z3="-0.092616"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.717735" y3="-2.898474" z3="-0.440574"/> | |
| 22 | <atom id="a12" elementType="O" x3="-0.659181" y3="0.255867" z3="0.672181"/> | |
| 23 | <atom id="a13" elementType="C" x3="-1.914044" y3="-0.279761" z3="0.128647"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.611287" y3="-1.711502" z3="-0.409835"/> | |
| 25 | <atom id="a15" elementType="C" x3="-2.355781" y3="0.653701" z3="-0.994505"/> | |
| 26 | <atom id="a16" elementType="C" x3="-2.925386" y3="-0.299530" z3="1.269721"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.455019" y3="3.471884" z3="-1.911744"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.582356" y3="3.991947" z3="-0.634194"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.831896" y3="3.922127" z3="-0.302808"/> | |
| 30 | <atom id="a20" elementType="H" x3="1.195939" y3="1.377310" z3="-0.816575"/> | |
| 31 | <atom id="a21" elementType="H" x3="3.601688" y3="-1.512283" z3="0.783767"/> | |
| 32 | <atom id="a22" elementType="H" x3="2.760316" y3="-3.573874" z3="-0.307282"/> | |
| 33 | <atom id="a23" elementType="H" x3="0.354371" y3="-3.815464" z3="-0.915092"/> | |
| 34 | <atom id="a24" elementType="H" x3="-1.865269" y3="-1.816334" z3="-1.481271"/> | |
| 35 | <atom id="a25" elementType="H" x3="-2.192893" y3="-2.484691" z3="0.124581"/> | |
| 36 | <atom id="a26" elementType="H" x3="-2.499332" y3="1.680062" z3="-0.632148"/> | |
| 37 | <atom id="a27" elementType="H" x3="-3.305270" y3="0.316812" z3="-1.429177"/> | |
| 38 | <atom id="a28" elementType="H" x3="-1.611122" y3="0.688834" z3="-1.801700"/> | |
| 39 | <atom id="a29" elementType="H" x3="-3.906265" y3="-0.636546" z3="0.912488"/> | |
| 40 | <atom id="a30" elementType="H" x3="-3.056937" y3="0.697200" z3="1.712215"/> | |
| 41 | <atom id="a31" elementType="H" x3="-2.611351" y3="-0.973544" z3="2.078531"/> | |
| 42 | </atomArray> | |
| 43 | <bondArray> | |
| 44 | <bond atomRefs2="a1 a2" order="1"/> | |
| 45 | <bond atomRefs2="a2 a3" order="1"/> | |
| 46 | <bond atomRefs2="a3 a5" order="1"/> | |
| 47 | <bond atomRefs2="a5 a6" order="1"/> | |
| 48 | <bond atomRefs2="a6 a7" order="2"/> | |
| 49 | <bond atomRefs2="a6 a8" order="1"/> | |
| 50 | <bond atomRefs2="a8 a9" order="2"/> | |
| 51 | <bond atomRefs2="a7 a10" order="1"/> | |
| 52 | <bond atomRefs2="a10 a11" order="2"/> | |
| 53 | <bond atomRefs2="a11 a9" order="1"/> | |
| 54 | <bond atomRefs2="a12 a13" order="1"/> | |
| 55 | <bond atomRefs2="a13 a14" order="1"/> | |
| 56 | <bond atomRefs2="a14 a9" order="1"/> | |
| 57 | <bond atomRefs2="a13 a15" order="1"/> | |
| 58 | <bond atomRefs2="a13 a16" order="1"/> | |
| 59 | <bond atomRefs2="a8 a12" order="1"/> | |
| 60 | <bond atomRefs2="a4 a3" order="2"/> | |
| 61 | <bond atomRefs2="a1 a17" order="1"/> | |
| 62 | <bond atomRefs2="a1 a18" order="1"/> | |
| 63 | <bond atomRefs2="a1 a19" order="1"/> | |
| 64 | <bond atomRefs2="a2 a20" order="1"/> | |
| 65 | <bond atomRefs2="a7 a21" order="1"/> | |
| 66 | <bond atomRefs2="a10 a22" order="1"/> | |
| 67 | <bond atomRefs2="a11 a23" order="1"/> | |
| 68 | <bond atomRefs2="a14 a24" order="1"/> | |
| 69 | <bond atomRefs2="a14 a25" order="1"/> | |
| 70 | <bond atomRefs2="a15 a26" order="1"/> | |
| 71 | <bond atomRefs2="a15 a27" order="1"/> | |
| 72 | <bond atomRefs2="a15 a28" order="1"/> | |
| 73 | <bond atomRefs2="a16 a29" order="1"/> | |
| 74 | <bond atomRefs2="a16 a30" order="1"/> | |
| 75 | <bond atomRefs2="a16 a31" order="1"/> | |
| 76 | </bondArray> | |
| 77 | <propertyList> | |
| 78 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 79 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">221.2524</scalar> | |
| 80 | </property> | |
| 81 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 82 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">221.1051933</scalar> | |
| 83 | </property> | |
| 84 | <property dictRef="cml:mp" title="Melting point"> | |
| 85 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">151</scalar> | |
| 86 | </property> | |
| 87 | </propertyList> | |
| 88 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_3-dimethylphenol"> | |
| 7 | <formula concise=" C 8 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3"/> | |
| 9 | <name convention="IUPAC">2,3-Dimethylphenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.518476" y3="0.369309" z3="-0.018541"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.879522" y3="0.266368" z3="0.031743"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.493054" y3="-0.987963" z3="0.069733"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.732631" y3="-2.149078" z3="0.056510"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.652067" y3="-2.075810" z3="-0.000232"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.272294" y3="-0.819862" z3="-0.040692"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.172054" y3="1.704111" z3="-0.060785"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.732367" y3="1.484557" z3="0.045624"/> | |
| 19 | <atom id="a9" elementType="O" x3="-2.635993" y3="-0.699663" z3="-0.108766"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.586127" y3="-1.056324" z3="0.109917"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.224796" y3="-3.126464" z3="0.088944"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.247769" y3="-2.995836" z3="-0.013962"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.246099" y3="1.667635" z3="0.161548"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.055853" y3="2.154441" z3="-1.057051"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.715888" y3="2.390844" z3="0.667065"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.465141" y3="2.163954" z3="-0.776071"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.799410" y3="1.245616" z3="-0.055938"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.606506" y3="2.038757" z3="0.986851"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.003061" y3="-1.574590" z3="-0.085898"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="2"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="2"/> | |
| 37 | <bond atomRefs2="a6 a1" order="1"/> | |
| 38 | <bond atomRefs2="a1 a7" order="1"/> | |
| 39 | <bond atomRefs2="a2 a8" order="1"/> | |
| 40 | <bond atomRefs2="a6 a9" order="1"/> | |
| 41 | <bond atomRefs2="a3 a10" order="1"/> | |
| 42 | <bond atomRefs2="a4 a11" order="1"/> | |
| 43 | <bond atomRefs2="a5 a12" order="1"/> | |
| 44 | <bond atomRefs2="a7 a13" order="1"/> | |
| 45 | <bond atomRefs2="a7 a14" order="1"/> | |
| 46 | <bond atomRefs2="a7 a15" order="1"/> | |
| 47 | <bond atomRefs2="a8 a16" order="1"/> | |
| 48 | <bond atomRefs2="a8 a17" order="1"/> | |
| 49 | <bond atomRefs2="a8 a18" order="1"/> | |
| 50 | <bond atomRefs2="a9 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1644</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0731649</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:mp" title="Melting point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">73</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">217</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_3_4_5_6-pentachlorophenol"> | |
| 7 | <formula concise=" C 6 H 1 O 1 Cl 5 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H"/> | |
| 9 | <name convention="IUPAC">2,3,4,5,6-Pentachlorophenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.133290" y3="0.758063" z3="0.025850"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.434097" y3="-0.601422" z3="-0.058781"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.411757" y3="-1.552592" z3="-0.097790"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.921529" y3="-1.145531" z3="-0.052108"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.237909" y3="0.210508" z3="0.032611"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.211218" y3="1.167620" z3="0.071944"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.432994" y3="2.507527" z3="0.154282"/> | |
| 18 | <atom id="a8" elementType="Cl" x3="-2.851547" y3="0.684462" z3="0.086836"/> | |
| 19 | <atom id="a9" elementType="Cl" x3="-2.145217" y3="-2.284616" z3="-0.098848"/> | |
| 20 | <atom id="a10" elementType="Cl" x3="0.787427" y3="-3.182011" z3="-0.199397"/> | |
| 21 | <atom id="a11" elementType="Cl" x3="3.030840" y3="-1.097146" z3="-0.114041"/> | |
| 22 | <atom id="a12" elementType="Cl" x3="2.375297" y3="1.880836" z3="0.071332"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.372295" y3="2.654303" z3="0.178109"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="2"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a4 a5" order="2"/> | |
| 30 | <bond atomRefs2="a5 a6" order="1"/> | |
| 31 | <bond atomRefs2="a6 a1" order="2"/> | |
| 32 | <bond atomRefs2="a6 a7" order="1"/> | |
| 33 | <bond atomRefs2="a5 a8" order="1"/> | |
| 34 | <bond atomRefs2="a4 a9" order="1"/> | |
| 35 | <bond atomRefs2="a3 a10" order="1"/> | |
| 36 | <bond atomRefs2="a2 a11" order="1"/> | |
| 37 | <bond atomRefs2="a1 a12" order="1"/> | |
| 38 | <bond atomRefs2="a7 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">266.3365</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">263.8470031</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">174</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">310</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_4-diaminotoluene"> | |
| 7 | <formula concise=" C 7 H 10 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3"/> | |
| 9 | <name convention="IUPAC">2,4-Diaminotoluene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.822011" y3="1.121961" z3="0.132757"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.542213" y3="0.805075" z3="0.096713"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.954053" y3="-0.532293" z3="-0.060603"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.018278" y3="-1.525482" z3="-0.182099"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.370629" y3="-1.221605" z3="-0.152086"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.778311" y3="0.109725" z3="0.008645"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.390125" y3="-0.915451" z3="-0.102574"/> | |
| 18 | <atom id="a8" elementType="N" x3="3.167683" y3="0.420955" z3="0.143907"/> | |
| 19 | <atom id="a9" elementType="N" x3="-1.494529" y3="1.872189" z3="0.124909"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.292525" y3="-2.569911" z3="-0.305538"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.917018" y3="-0.412917" z3="-0.925602"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.904700" y3="-0.653866" z3="0.833528"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.519392" y3="-1.996869" z3="-0.248297"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.141232" y3="2.165575" z3="0.258165"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.108428" y3="-2.026097" z3="-0.250556"/> | |
| 26 | <atom id="a16" elementType="H" x3="3.367437" y3="1.347778" z3="-0.161020"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.738318" y3="-0.242024" z3="-0.332168"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.135360" y3="2.669964" z3="0.601433"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.362411" y3="1.583292" z3="0.520483"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="2"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="2"/> | |
| 37 | <bond atomRefs2="a6 a1" order="1"/> | |
| 38 | <bond atomRefs2="a3 a7" order="1"/> | |
| 39 | <bond atomRefs2="a6 a8" order="1"/> | |
| 40 | <bond atomRefs2="a2 a9" order="1"/> | |
| 41 | <bond atomRefs2="a4 a10" order="1"/> | |
| 42 | <bond atomRefs2="a7 a11" order="1"/> | |
| 43 | <bond atomRefs2="a7 a12" order="1"/> | |
| 44 | <bond atomRefs2="a7 a13" order="1"/> | |
| 45 | <bond atomRefs2="a1 a14" order="1"/> | |
| 46 | <bond atomRefs2="a5 a15" order="1"/> | |
| 47 | <bond atomRefs2="a8 a16" order="1"/> | |
| 48 | <bond atomRefs2="a8 a17" order="1"/> | |
| 49 | <bond atomRefs2="a9 a18" order="1"/> | |
| 50 | <bond atomRefs2="a9 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1677</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0843983</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:mp" title="Melting point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">99</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">284</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_4-dimethylphenol"> | |
| 7 | <formula concise=" C 8 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3"/> | |
| 9 | <name convention="IUPAC">2,4-Dimethylphenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.428671" y3="0.876198" z3="-0.061712"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.939667" y3="0.620367" z3="-0.006875"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.367971" y3="-0.718343" z3="0.074396"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.440813" y3="-1.767962" z3="0.097691"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.916923" y3="-1.484088" z3="0.041301"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.359265" y3="-0.163881" z3="-0.037048"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.719252" y3="-0.936264" z3="0.127168"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.914325" y3="1.740537" z3="-0.035026"/> | |
| 19 | <atom id="a9" elementType="C" x3="2.813608" y3="0.137246" z3="-0.081181"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.781244" y3="1.913359" z3="-0.126436"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.776173" y3="-2.809779" z3="0.159203"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.643854" y3="-2.303779" z3="0.057672"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.857548" y3="-1.873916" z3="0.176552"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.595957" y3="1.646644" z3="-0.891354"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.418222" y3="2.717326" z3="-0.110516"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.528950" y3="1.748988" z3="0.875435"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.024001" y3="1.045893" z3="-0.660747"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.387106" y3="-0.683397" z3="-0.532109"/> | |
| 29 | <atom id="a19" elementType="H" x3="3.204205" y3="0.294849" z3="0.933586"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="2"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="2"/> | |
| 37 | <bond atomRefs2="a6 a1" order="1"/> | |
| 38 | <bond atomRefs2="a3 a7" order="1"/> | |
| 39 | <bond atomRefs2="a2 a8" order="1"/> | |
| 40 | <bond atomRefs2="a6 a9" order="1"/> | |
| 41 | <bond atomRefs2="a1 a10" order="1"/> | |
| 42 | <bond atomRefs2="a4 a11" order="1"/> | |
| 43 | <bond atomRefs2="a5 a12" order="1"/> | |
| 44 | <bond atomRefs2="a7 a13" order="1"/> | |
| 45 | <bond atomRefs2="a8 a14" order="1"/> | |
| 46 | <bond atomRefs2="a8 a15" order="1"/> | |
| 47 | <bond atomRefs2="a8 a16" order="1"/> | |
| 48 | <bond atomRefs2="a9 a17" order="1"/> | |
| 49 | <bond atomRefs2="a9 a18" order="1"/> | |
| 50 | <bond atomRefs2="a9 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1644</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0731649</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:mp" title="Melting point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">22</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">211</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_4_6-trichlorophenol"> | |
| 7 | <formula concise=" C 6 H 3 O 1 Cl 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H"/> | |
| 9 | <name convention="IUPAC">2,4,6-Trichlorophenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.928013" y3="-0.809968" z3="-0.092120"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.274324" y3="-1.472054" z3="0.132980"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.444475" y3="-0.730589" z3="0.266795"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.431734" y3="0.660053" z3="0.178322"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.230186" y3="1.323495" z3="-0.046976"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.962220" y3="0.590868" z3="-0.183921"/> | |
| 17 | <atom id="a7" elementType="O" x3="2.098664" y3="1.309125" z3="-0.402009"/> | |
| 18 | <atom id="a8" elementType="Cl" x3="2.348821" y3="-1.706641" z3="-0.254438"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.296847" y3="-2.565841" z3="0.203510"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.362509" y3="1.229730" z3="0.285209"/> | |
| 21 | <atom id="a11" elementType="Cl" x3="-0.219914" y3="3.000249" z3="-0.152887"/> | |
| 22 | <atom id="a12" elementType="Cl" x3="-2.902802" y3="-1.528365" z3="0.540914"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.825075" y3="0.699940" z3="-0.475380"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="2"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a4 a5" order="2"/> | |
| 30 | <bond atomRefs2="a5 a6" order="1"/> | |
| 31 | <bond atomRefs2="a6 a1" order="2"/> | |
| 32 | <bond atomRefs2="a6 a7" order="1"/> | |
| 33 | <bond atomRefs2="a1 a8" order="1"/> | |
| 34 | <bond atomRefs2="a2 a9" order="1"/> | |
| 35 | <bond atomRefs2="a4 a10" order="1"/> | |
| 36 | <bond atomRefs2="a5 a11" order="1"/> | |
| 37 | <bond atomRefs2="a3 a12" order="1"/> | |
| 38 | <bond atomRefs2="a7 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">197.4464</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">195.9249478</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">67</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">246</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_4_6-trimethylaniline"> | |
| 7 | <formula concise=" C 9 H 13 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3"/> | |
| 9 | <name convention="IUPAC">2,4,6-Trimethylaniline</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.392801" y3="1.056179" z3="0.095407"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.288947" y3="-0.026486" z3="-0.010681"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.790847" y3="-1.324136" z3="-0.107345"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.580575" y3="-1.568021" z3="-0.098427"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.464030" y3="-0.496277" z3="0.008146"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.995316" y3="0.812181" z3="0.106571"/> | |
| 17 | <atom id="a7" elementType="N" x3="0.890616" y3="2.384945" z3="0.289779"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.987486" y3="1.915839" z3="0.221417"/> | |
| 19 | <atom id="a9" elementType="C" x3="2.764197" y3="0.171436" z3="-0.022807"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.096076" y3="-2.958586" z3="-0.187412"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.487685" y3="-2.167735" z3="-0.191072"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.544638" y3="-0.687206" z3="0.015299"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.250786" y3="3.069267" z3="-0.051353"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.786745" y3="2.505588" z3="-0.130279"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.019350" y3="1.537764" z3="0.228801"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.909772" y3="2.617943" z3="-0.621535"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.847320" y3="2.487982" z3="1.149169"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.111215" y3="0.667982" z3="0.894109"/> | |
| 29 | <atom id="a19" elementType="H" x3="3.082255" y3="0.784944" z3="-0.878385"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.303152" y3="-0.783536" z3="-0.095874"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.212503" y3="-3.389696" z3="0.816391"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.415506" y3="-3.611214" z3="-0.750081"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.076674" y3="-2.999156" z3="-0.679838"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="2"/> | |
| 37 | <bond atomRefs2="a3 a4" order="2"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a5 a6" order="2"/> | |
| 40 | <bond atomRefs2="a6 a1" order="1"/> | |
| 41 | <bond atomRefs2="a1 a7" order="1"/> | |
| 42 | <bond atomRefs2="a6 a8" order="1"/> | |
| 43 | <bond atomRefs2="a2 a9" order="1"/> | |
| 44 | <bond atomRefs2="a4 a10" order="1"/> | |
| 45 | <bond atomRefs2="a2 a3" order="1"/> | |
| 46 | <bond atomRefs2="a3 a11" order="1"/> | |
| 47 | <bond atomRefs2="a5 a12" order="1"/> | |
| 48 | <bond atomRefs2="a7 a13" order="1"/> | |
| 49 | <bond atomRefs2="a7 a14" order="1"/> | |
| 50 | <bond atomRefs2="a8 a15" order="1"/> | |
| 51 | <bond atomRefs2="a8 a16" order="1"/> | |
| 52 | <bond atomRefs2="a8 a17" order="1"/> | |
| 53 | <bond atomRefs2="a9 a18" order="1"/> | |
| 54 | <bond atomRefs2="a9 a19" order="1"/> | |
| 55 | <bond atomRefs2="a9 a20" order="1"/> | |
| 56 | <bond atomRefs2="a10 a21" order="1"/> | |
| 57 | <bond atomRefs2="a10 a22" order="1"/> | |
| 58 | <bond atomRefs2="a10 a23" order="1"/> | |
| 59 | </bondArray> | |
| 60 | <propertyList> | |
| 61 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">135.2062</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">135.1047994</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:mp" title="Melting point"> | |
| 68 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-4</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:bp" title="Boiling point"> | |
| 71 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">233</scalar> | |
| 72 | </property> | |
| 73 | </propertyList> | |
| 74 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_4_6-trinitrotoluene"> | |
| 7 | <formula concise=" C 7 H 5 N 3 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3"/> | |
| 9 | <name convention="IUPAC">2,4,6-Trinitrotoluene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.058314" y3="-2.440052" z3="0.095208"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.022976" y3="-0.955648" z3="0.030038"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.195815" y3="-0.259641" z3="-0.060745"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.234529" y3="1.135069" z3="-0.082066"/> | |
| 15 | <atom id="a5" elementType="H" x3="-2.204302" y3="1.661434" z3="-0.131203"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.046261" y3="1.867148" z3="-0.031641"/> | |
| 17 | <atom id="a7" elementType="N" formalCharge="1" x3="-0.084012" y3="3.376554" z3="-0.058212"/> | |
| 18 | <atom id="a8" elementType="O" x3="0.962588" y3="3.985721" z3="-0.018813"/> | |
| 19 | <atom id="a9" elementType="O" formalCharge="-1" x3="-1.159504" y3="3.930367" z3="-0.124697"/> | |
| 20 | <atom id="a10" elementType="C" x3="1.176842" y3="1.197067" z3="0.040983"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.118278" y3="1.772633" z3="0.089164"/> | |
| 22 | <atom id="a12" elementType="C" x3="1.207394" y3="-0.197820" z3="0.062115"/> | |
| 23 | <atom id="a13" elementType="N" formalCharge="1" x3="2.573984" y3="-0.851628" z3="0.116021"/> | |
| 24 | <atom id="a14" elementType="O" x3="2.892441" y3="-1.609085" z3="-0.772882"/> | |
| 25 | <atom id="a15" elementType="O" formalCharge="-1" x3="3.301937" y3="-0.576533" z3="1.042986"/> | |
| 26 | <atom id="a16" elementType="N" formalCharge="1" x3="-2.525727" y3="-0.982052" z3="-0.145401"/> | |
| 27 | <atom id="a17" elementType="O" formalCharge="-1" x3="-3.359590" y3="-0.743564" z3="0.698880"/> | |
| 28 | <atom id="a18" elementType="O" x3="-2.711350" y3="-1.755270" z3="-1.057981"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.916362" y3="-2.824526" z3="0.664361"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.126368" y3="-2.858999" z3="-0.922012"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.836397" y3="-2.871175" z3="0.565896"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="2"/> | |
| 36 | <bond atomRefs2="a2 a12" order="1"/> | |
| 37 | <bond atomRefs2="a3 a4" order="1"/> | |
| 38 | <bond atomRefs2="a3 a16" order="1"/> | |
| 39 | <bond atomRefs2="a4 a5" order="1"/> | |
| 40 | <bond atomRefs2="a4 a6" order="2"/> | |
| 41 | <bond atomRefs2="a6 a7" order="1"/> | |
| 42 | <bond atomRefs2="a6 a10" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="2"/> | |
| 44 | <bond atomRefs2="a7 a9" order="1"/> | |
| 45 | <bond atomRefs2="a10 a11" order="1"/> | |
| 46 | <bond atomRefs2="a10 a12" order="2"/> | |
| 47 | <bond atomRefs2="a12 a13" order="1"/> | |
| 48 | <bond atomRefs2="a13 a14" order="2"/> | |
| 49 | <bond atomRefs2="a13 a15" order="1"/> | |
| 50 | <bond atomRefs2="a16 a17" order="1"/> | |
| 51 | <bond atomRefs2="a16 a18" order="2"/> | |
| 52 | <bond atomRefs2="a1 a19" order="1"/> | |
| 53 | <bond atomRefs2="a1 a20" order="1"/> | |
| 54 | <bond atomRefs2="a1 a21" order="1"/> | |
| 55 | </bondArray> | |
| 56 | <propertyList> | |
| 57 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">227.1311</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">227.0178349</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:mp" title="Melting point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">82</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_5-dimethylphenol"> | |
| 7 | <formula concise=" C 8 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3"/> | |
| 9 | <name convention="IUPAC">2,5-Dimethylphenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.593662" y3="1.391201" z3="-0.023584"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.775890" y3="1.131173" z3="-0.019925"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.196804" y3="-0.211896" z3="0.009870"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.268111" y3="-1.259551" z3="0.034342"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.095751" y3="-0.971823" z3="0.027230"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.521095" y3="0.356360" z3="-0.000067"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.547521" y3="-0.438383" z3="0.014368"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.754836" y3="2.247051" z3="-0.046626"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.944532" y3="2.429727" z3="-0.045113"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.601964" y3="-2.304296" z3="0.059442"/> | |
| 21 | <atom id="a11" elementType="C" x3="2.087370" y3="-2.078124" z3="0.035017"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.682236" y3="-1.377720" z3="0.031145"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.401178" y3="2.181045" z3="-0.932410"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.261271" y3="3.227793" z3="-0.067477"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.405398" y3="2.220731" z3="0.838138"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.592434" y3="0.585197" z3="-0.002748"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.724509" y3="-2.947286" z3="0.599513"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.042360" y3="-1.768525" z3="0.479884"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.293497" y3="-2.412674" z3="-0.991000"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="2"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="2"/> | |
| 37 | <bond atomRefs2="a6 a1" order="1"/> | |
| 38 | <bond atomRefs2="a3 a7" order="1"/> | |
| 39 | <bond atomRefs2="a2 a8" order="1"/> | |
| 40 | <bond atomRefs2="a1 a9" order="1"/> | |
| 41 | <bond atomRefs2="a4 a10" order="1"/> | |
| 42 | <bond atomRefs2="a5 a11" order="1"/> | |
| 43 | <bond atomRefs2="a7 a12" order="1"/> | |
| 44 | <bond atomRefs2="a8 a13" order="1"/> | |
| 45 | <bond atomRefs2="a8 a14" order="1"/> | |
| 46 | <bond atomRefs2="a8 a15" order="1"/> | |
| 47 | <bond atomRefs2="a6 a16" order="1"/> | |
| 48 | <bond atomRefs2="a11 a17" order="1"/> | |
| 49 | <bond atomRefs2="a11 a18" order="1"/> | |
| 50 | <bond atomRefs2="a11 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1644</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0731649</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:mp" title="Melting point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">76</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">212</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_6-diaminotoluene"> | |
| 7 | <formula concise=" C 7 H 10 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3"/> | |
| 9 | <name convention="IUPAC">2,6-Diaminotoluene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.260338" y3="1.536661" z3="0.073833"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.101603" y3="1.213575" z3="-0.004128"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.517563" y3="-0.132146" z3="-0.035767"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.464549" y3="-1.138426" z3="0.037041"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.824981" y3="-0.802921" z3="0.104380"/> | |
| 16 | <atom id="a6" elementType="C" x3="2.211582" y3="0.528249" z3="0.119748"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.964258" y3="-0.467691" z3="-0.147474"/> | |
| 18 | <atom id="a8" elementType="N" x3="-1.049268" y3="2.277865" z3="-0.143489"/> | |
| 19 | <atom id="a9" elementType="N" x3="0.110108" y3="-2.521389" z3="0.138732"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.446326" y3="0.085528" z3="-0.966178"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.499471" y3="-0.227064" z3="0.782625"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.140953" y3="-1.536718" z3="-0.348979"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.586416" y3="2.583444" z3="0.094799"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.590657" y3="-1.586546" z3="0.149997"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.681650" y3="3.138633" z3="0.198178"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.914779" y3="2.062687" z3="0.301482"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.274603" y3="0.785593" z3="0.173091"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.792914" y3="-3.105687" z3="-0.290106"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.800279" y3="-2.693646" z3="-0.237784"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="2"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="2"/> | |
| 37 | <bond atomRefs2="a6 a1" order="1"/> | |
| 38 | <bond atomRefs2="a3 a7" order="1"/> | |
| 39 | <bond atomRefs2="a2 a8" order="1"/> | |
| 40 | <bond atomRefs2="a4 a9" order="1"/> | |
| 41 | <bond atomRefs2="a7 a10" order="1"/> | |
| 42 | <bond atomRefs2="a7 a11" order="1"/> | |
| 43 | <bond atomRefs2="a7 a12" order="1"/> | |
| 44 | <bond atomRefs2="a1 a13" order="1"/> | |
| 45 | <bond atomRefs2="a5 a14" order="1"/> | |
| 46 | <bond atomRefs2="a8 a15" order="1"/> | |
| 47 | <bond atomRefs2="a8 a16" order="1"/> | |
| 48 | <bond atomRefs2="a6 a17" order="1"/> | |
| 49 | <bond atomRefs2="a9 a18" order="1"/> | |
| 50 | <bond atomRefs2="a9 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1677</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0843983</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:mp" title="Melting point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">104</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">289</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_6-dimethylphenol"> | |
| 7 | <formula concise=" C 8 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3"/> | |
| 9 | <name convention="IUPAC">2,6-Dimethylphenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.098963" y3="1.519542" z3="-0.026443"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.265298" y3="1.237972" z3="-0.009489"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.677777" y3="-0.109423" z3="0.006910"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.264971" y3="-1.154494" z3="0.007535"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.622245" y3="-0.832252" z3="-0.011485"/> | |
| 16 | <atom id="a6" elementType="C" x3="2.036261" y3="0.492620" z3="-0.028264"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.030466" y3="-0.319483" z3="0.026187"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.256870" y3="2.344198" z3="-0.008442"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.435936" y3="2.562613" z3="-0.039070"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.149621" y3="-2.582340" z3="0.034786"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.183665" y3="-1.256296" z3="-0.003426"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.909041" y3="2.287970" z3="-0.890668"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.773728" y3="3.330393" z3="-0.014520"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.900554" y3="2.295073" z3="0.880431"/> | |
| 25 | <atom id="a15" elementType="H" x3="3.104737" y3="0.730136" z3="-0.042836"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.368265" y3="-1.635380" z3="-0.012839"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.879412" y3="-2.809609" z3="-0.756037"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.608990" y3="-2.843393" z3="0.998869"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.704042" y3="-3.257847" z3="-0.111200"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="2"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="2"/> | |
| 37 | <bond atomRefs2="a6 a1" order="1"/> | |
| 38 | <bond atomRefs2="a3 a7" order="1"/> | |
| 39 | <bond atomRefs2="a2 a8" order="1"/> | |
| 40 | <bond atomRefs2="a1 a9" order="1"/> | |
| 41 | <bond atomRefs2="a4 a10" order="1"/> | |
| 42 | <bond atomRefs2="a7 a11" order="1"/> | |
| 43 | <bond atomRefs2="a8 a12" order="1"/> | |
| 44 | <bond atomRefs2="a8 a13" order="1"/> | |
| 45 | <bond atomRefs2="a8 a14" order="1"/> | |
| 46 | <bond atomRefs2="a6 a15" order="1"/> | |
| 47 | <bond atomRefs2="a5 a16" order="1"/> | |
| 48 | <bond atomRefs2="a10 a17" order="1"/> | |
| 49 | <bond atomRefs2="a10 a18" order="1"/> | |
| 50 | <bond atomRefs2="a10 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1644</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0731649</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:mp" title="Melting point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">44</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">203</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-bromophenol"> | |
| 7 | <formula concise=" C 6 H 5 O 1 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H"/> | |
| 9 | <name convention="IUPAC">2-Bromophenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.248644" y3="1.609181" z3="0.061349"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.023100" y3="1.069525" z3="0.045426"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.292382" y3="-0.280833" z3="-0.005815"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.187464" y3="-1.146740" z3="-0.043703"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.121762" y3="-0.641459" z3="-0.029275"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.330446" y3="0.733137" z3="0.023178"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.387235" y3="2.693760" z3="0.102849"/> | |
| 18 | <atom id="a8" elementType="Br" x3="2.473475" y3="2.247501" z3="0.096786"/> | |
| 19 | <atom id="a9" elementType="O" x3="0.472396" y3="-2.482145" z3="-0.094288"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.982103" y3="-1.320135" z3="-0.058936"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.352056" y3="1.126997" z3="0.034454"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.349385" y3="-2.956622" z3="-0.115900"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.322814" y3="-0.652166" z3="-0.016125"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="2"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="2"/> | |
| 29 | <bond atomRefs2="a4 a5" order="1"/> | |
| 30 | <bond atomRefs2="a5 a6" order="2"/> | |
| 31 | <bond atomRefs2="a6 a1" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a2 a8" order="1"/> | |
| 34 | <bond atomRefs2="a4 a9" order="1"/> | |
| 35 | <bond atomRefs2="a5 a10" order="1"/> | |
| 36 | <bond atomRefs2="a6 a11" order="1"/> | |
| 37 | <bond atomRefs2="a9 a12" order="1"/> | |
| 38 | <bond atomRefs2="a3 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">173.0073</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">171.9523768</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">31</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">236</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3-chlorophenol"> | |
| 7 | <formula concise=" C 6 H 5 O 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H"/> | |
| 9 | <name convention="IUPAC">3-Chlorophenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.238536" y3="1.611055" z3="0.061424"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.057571" y3="1.098232" z3="0.046613"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.296988" y3="-0.269945" z3="-0.005403"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.195030" y3="-1.135436" z3="-0.043213"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.115431" y3="-0.637127" z3="-0.029041"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.318625" y3="0.737106" z3="0.023378"/> | |
| 17 | <atom id="a7" elementType="O" x3="0.483912" y3="-2.470840" z3="-0.093731"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.975169" y3="-1.316182" z3="-0.058686"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.339399" y3="1.133550" z3="0.034760"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.336860" y3="-2.946956" z3="-0.115322"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.322062" y3="-0.658466" z3="-0.016431"/> | |
| 22 | <atom id="a12" elementType="Cl" x3="2.365237" y3="2.161143" z3="0.092889"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.396781" y3="2.693866" z3="0.102763"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="2"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="2"/> | |
| 29 | <bond atomRefs2="a4 a5" order="1"/> | |
| 30 | <bond atomRefs2="a5 a6" order="2"/> | |
| 31 | <bond atomRefs2="a6 a1" order="1"/> | |
| 32 | <bond atomRefs2="a4 a7" order="1"/> | |
| 33 | <bond atomRefs2="a5 a8" order="1"/> | |
| 34 | <bond atomRefs2="a6 a9" order="1"/> | |
| 35 | <bond atomRefs2="a7 a10" order="1"/> | |
| 36 | <bond atomRefs2="a3 a11" order="1"/> | |
| 37 | <bond atomRefs2="a2 a12" order="1"/> | |
| 38 | <bond atomRefs2="a1 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">128.5563</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">128.0028925</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">32</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">214</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3-pyridin-3-ylpyridine"> | |
| 7 | <formula concise=" C 10 H 8 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H"/> | |
| 9 | <name convention="IUPAC">3-Pyridin-3-ylpyridine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="3.022905" y3="0.176101" z3="0.419379"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.319777" y3="-1.084325" z3="0.025514"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.324892" y3="-1.967708" z3="-0.395278"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.002195" y3="-1.542470" z3="-0.409456"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.690674" y3="-0.240448" z3="-0.002345"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.690128" y3="0.241987" z3="-0.002087"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.738412" y3="-0.590771" z3="-0.423381"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.003090" y3="1.539949" z3="0.416822"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.326139" y3="1.964136" z3="0.405592"/> | |
| 20 | <atom id="a10" elementType="C" x3="-3.319789" y3="1.084224" z3="-0.025334"/> | |
| 21 | <atom id="a11" elementType="N" x3="-3.021328" y3="-0.171749" z3="-0.431924"/> | |
| 22 | <atom id="a12" elementType="C" x3="1.740268" y3="0.595866" z3="0.408836"/> | |
| 23 | <atom id="a13" elementType="H" x3="4.380420" y3="-1.357916" z3="0.060040"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.585412" y3="-2.983152" z3="-0.709747"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.191606" y3="-2.212188" z3="-0.735923"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.548830" y3="-1.621802" z3="-0.763134"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.193268" y3="2.207443" z3="0.749950"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.588108" y3="2.975871" z3="0.730688"/> | |
| 29 | <atom id="a19" elementType="H" x3="-4.380731" y3="1.356943" z3="-0.057841"/> | |
| 30 | <atom id="a20" elementType="H" x3="1.551674" y3="1.630009" z3="0.739627"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="2"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="2"/> | |
| 37 | <bond atomRefs2="a5 a6" order="1"/> | |
| 38 | <bond atomRefs2="a6 a7" order="1"/> | |
| 39 | <bond atomRefs2="a6 a8" order="2"/> | |
| 40 | <bond atomRefs2="a8 a9" order="1"/> | |
| 41 | <bond atomRefs2="a9 a10" order="2"/> | |
| 42 | <bond atomRefs2="a10 a11" order="1"/> | |
| 43 | <bond atomRefs2="a11 a7" order="2"/> | |
| 44 | <bond atomRefs2="a1 a12" order="2"/> | |
| 45 | <bond atomRefs2="a12 a5" order="1"/> | |
| 46 | <bond atomRefs2="a2 a13" order="1"/> | |
| 47 | <bond atomRefs2="a3 a14" order="1"/> | |
| 48 | <bond atomRefs2="a4 a15" order="1"/> | |
| 49 | <bond atomRefs2="a7 a16" order="1"/> | |
| 50 | <bond atomRefs2="a8 a17" order="1"/> | |
| 51 | <bond atomRefs2="a9 a18" order="1"/> | |
| 52 | <bond atomRefs2="a10 a19" order="1"/> | |
| 53 | <bond atomRefs2="a12 a20" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">156.1839</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">156.0687483</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">68</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:bp" title="Boiling point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">291</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3_4-dimethylphenol"> | |
| 7 | <formula concise=" C 8 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3"/> | |
| 9 | <name convention="IUPAC">3,4-Dimethylphenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.091136" y3="0.786651" z3="-0.019780"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.456357" y3="0.507662" z3="-0.013478"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.889420" y3="-0.823198" z3="0.020125"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.968651" y3="-1.877208" z3="0.047756"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.388337" y3="-1.584087" z3="0.041112"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.839970" y3="-0.264486" z3="0.007506"/> | |
| 17 | <atom id="a7" elementType="O" x3="-3.245199" y3="-1.015891" z3="0.023768"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.359842" y3="2.202450" z3="-0.055145"/> | |
| 19 | <atom id="a9" elementType="H" x3="-3.404347" y3="-1.951164" z3="0.047509"/> | |
| 20 | <atom id="a10" elementType="C" x3="2.300500" y3="0.009060" z3="-0.000169"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.189370" y3="1.323667" z3="-0.034602"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.303769" y3="-2.920105" z3="0.074437"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.954701" y3="2.445612" z3="0.836811"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.481012" y3="2.907485" z3="-0.095138"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.992723" y3="2.390253" z3="-0.934142"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.114070" y3="-2.405733" z3="0.062433"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.594571" y3="0.543971" z3="-0.914489"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.896352" y3="-0.911892" z3="0.050361"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.588196" y3="0.636953" z3="0.855125"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="2"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="2"/> | |
| 37 | <bond atomRefs2="a6 a1" order="1"/> | |
| 38 | <bond atomRefs2="a3 a7" order="1"/> | |
| 39 | <bond atomRefs2="a1 a8" order="1"/> | |
| 40 | <bond atomRefs2="a7 a9" order="1"/> | |
| 41 | <bond atomRefs2="a6 a10" order="1"/> | |
| 42 | <bond atomRefs2="a2 a11" order="1"/> | |
| 43 | <bond atomRefs2="a4 a12" order="1"/> | |
| 44 | <bond atomRefs2="a8 a13" order="1"/> | |
| 45 | <bond atomRefs2="a8 a14" order="1"/> | |
| 46 | <bond atomRefs2="a8 a15" order="1"/> | |
| 47 | <bond atomRefs2="a5 a16" order="1"/> | |
| 48 | <bond atomRefs2="a10 a17" order="1"/> | |
| 49 | <bond atomRefs2="a10 a18" order="1"/> | |
| 50 | <bond atomRefs2="a10 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1644</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0731649</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:mp" title="Melting point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">65</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">227</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3_5-dimethylphenol"> | |
| 7 | <formula concise=" C 8 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3"/> | |
| 9 | <name convention="IUPAC">3,5-Dimethylphenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.062695" y3="1.290793" z3="-0.052725"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.301224" y3="1.009714" z3="-0.018305"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.718007" y3="-0.326012" z3="0.044392"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.791170" y3="-1.374622" z3="0.070926"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.570860" y3="-1.076917" z3="0.033134"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.993668" y3="0.250269" z3="-0.027512"/> | |
| 17 | <atom id="a7" elementType="O" x3="-3.071406" y3="-0.530887" z3="0.077250"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.528019" y3="2.701456" z3="-0.102324"/> | |
| 19 | <atom id="a9" elementType="H" x3="-3.222586" y3="-1.466890" z3="0.119024"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.065392" y3="0.479652" z3="-0.055898"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.569292" y3="-2.177741" z3="0.042669"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.038386" y3="1.821069" z3="-0.039575"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.120711" y3="-2.419439" z3="0.120189"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.692383" y3="3.084317" z3="0.914295"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.206014" y3="3.358000" z3="-0.587993"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.474768" y3="2.799698" z3="-0.649739"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.211469" y3="-3.049733" z3="0.605907"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.521519" y3="-1.862436" z3="0.489428"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.779440" y3="-2.510290" z3="-0.983143"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="2"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="2"/> | |
| 37 | <bond atomRefs2="a6 a1" order="1"/> | |
| 38 | <bond atomRefs2="a3 a7" order="1"/> | |
| 39 | <bond atomRefs2="a1 a8" order="1"/> | |
| 40 | <bond atomRefs2="a7 a9" order="1"/> | |
| 41 | <bond atomRefs2="a6 a10" order="1"/> | |
| 42 | <bond atomRefs2="a5 a11" order="1"/> | |
| 43 | <bond atomRefs2="a2 a12" order="1"/> | |
| 44 | <bond atomRefs2="a4 a13" order="1"/> | |
| 45 | <bond atomRefs2="a8 a14" order="1"/> | |
| 46 | <bond atomRefs2="a8 a15" order="1"/> | |
| 47 | <bond atomRefs2="a8 a16" order="1"/> | |
| 48 | <bond atomRefs2="a11 a17" order="1"/> | |
| 49 | <bond atomRefs2="a11 a18" order="1"/> | |
| 50 | <bond atomRefs2="a11 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1644</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0731649</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:mp" title="Melting point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">64</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">222</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-bromo-5-methyl-2-propan-2-yl-phenol"> | |
| 7 | <formula concise=" C 10 H 13 O 1 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H13BrO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3"/> | |
| 9 | <name convention="IUPAC">4-Bromo-5-methyl-2-propan-2-yl-phenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.092168" y3="0.522146" z3="-0.101038"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.128091" y3="0.187799" z3="-0.724254"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.663845" y3="-1.109605" z3="-0.651910"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.981922" y3="-2.100326" z3="0.050074"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.214828" y3="-1.746976" z3="0.653325"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.763294" y3="-0.484505" z3="0.599157"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.677513" y3="1.907238" z3="-0.171245"/> | |
| 18 | <atom id="a8" elementType="O" x3="1.779010" y3="1.178969" z3="-1.408483"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.614708" y3="-1.351015" z3="-1.143800"/> | |
| 20 | <atom id="a10" elementType="C" x3="1.488851" y3="-3.487218" z3="0.165621"/> | |
| 21 | <atom id="a11" elementType="Br" x3="-1.128067" y3="-3.076934" z3="1.593260"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.716608" y3="-0.284755" z3="1.103699"/> | |
| 23 | <atom id="a13" elementType="C" x3="-0.795078" y3="2.510909" z3="1.221322"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.031931" y3="1.882169" z3="-0.865775"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.004559" y3="2.569154" z3="-0.769621"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.572528" y3="0.807753" z3="-1.773929"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.638592" y3="-3.752786" z3="1.221418"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.440526" y3="-3.630829" z3="-0.361036"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.758687" y3="-4.196823" z3="-0.247815"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.180099" y3="2.549713" z3="1.722710"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.473207" y3="1.933204" z3="1.864432"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.184987" y3="3.536058" z3="1.172546"/> | |
| 33 | <atom id="a23" elementType="H" x3="-1.953096" y3="1.466603" z3="-1.878151"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.446464" y3="2.894998" z3="-0.953503"/> | |
| 35 | <atom id="a25" elementType="H" x3="-2.765058" y3="1.275059" z3="-0.317003"/> | |
| 36 | </atomArray> | |
| 37 | <bondArray> | |
| 38 | <bond atomRefs2="a1 a2" order="1"/> | |
| 39 | <bond atomRefs2="a2 a3" order="2"/> | |
| 40 | <bond atomRefs2="a3 a4" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a5 a4" order="2"/> | |
| 43 | <bond atomRefs2="a1 a6" order="2"/> | |
| 44 | <bond atomRefs2="a1 a7" order="1"/> | |
| 45 | <bond atomRefs2="a2 a8" order="1"/> | |
| 46 | <bond atomRefs2="a3 a9" order="1"/> | |
| 47 | <bond atomRefs2="a4 a10" order="1"/> | |
| 48 | <bond atomRefs2="a5 a11" order="1"/> | |
| 49 | <bond atomRefs2="a6 a12" order="1"/> | |
| 50 | <bond atomRefs2="a7 a13" order="1"/> | |
| 51 | <bond atomRefs2="a7 a14" order="1"/> | |
| 52 | <bond atomRefs2="a7 a15" order="1"/> | |
| 53 | <bond atomRefs2="a8 a16" order="1"/> | |
| 54 | <bond atomRefs2="a10 a17" order="1"/> | |
| 55 | <bond atomRefs2="a10 a18" order="1"/> | |
| 56 | <bond atomRefs2="a10 a19" order="1"/> | |
| 57 | <bond atomRefs2="a13 a20" order="1"/> | |
| 58 | <bond atomRefs2="a13 a21" order="1"/> | |
| 59 | <bond atomRefs2="a13 a22" order="1"/> | |
| 60 | <bond atomRefs2="a14 a23" order="1"/> | |
| 61 | <bond atomRefs2="a14 a24" order="1"/> | |
| 62 | <bond atomRefs2="a14 a25" order="1"/> | |
| 63 | </bondArray> | |
| 64 | <propertyList> | |
| 65 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">229.1136</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">228.0149770</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-bromophenol"> | |
| 7 | <formula concise=" C 6 H 5 O 1 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H"/> | |
| 9 | <name convention="IUPAC">4-Bromophenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.180463" y3="1.535524" z3="0.058740"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.123500" y3="1.076815" z3="0.046061"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.341734" y3="-0.294482" z3="-0.006181"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.234049" y3="-1.157868" z3="-0.043937"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.080292" y3="-0.665457" z3="-0.030026"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.285626" y3="0.709566" z3="0.022434"/> | |
| 17 | <atom id="a7" elementType="Br" x3="-0.462889" y3="3.379835" z3="0.129157"/> | |
| 18 | <atom id="a8" elementType="O" x3="0.522860" y3="-2.493156" z3="-0.094478"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.938785" y3="-1.345878" z3="-0.059735"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.293592" y3="1.136200" z3="0.035040"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.297142" y3="-2.970681" z3="-0.116132"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.360606" y3="-0.697507" z3="-0.017784"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.956040" y3="1.787087" z3="0.076841"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="2"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="2"/> | |
| 29 | <bond atomRefs2="a4 a5" order="1"/> | |
| 30 | <bond atomRefs2="a5 a6" order="2"/> | |
| 31 | <bond atomRefs2="a6 a1" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a4 a8" order="1"/> | |
| 34 | <bond atomRefs2="a5 a9" order="1"/> | |
| 35 | <bond atomRefs2="a6 a10" order="1"/> | |
| 36 | <bond atomRefs2="a8 a11" order="1"/> | |
| 37 | <bond atomRefs2="a3 a12" order="1"/> | |
| 38 | <bond atomRefs2="a2 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">173.0073</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">171.9523768</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">64</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">236</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-chloro-2-methylphenol"> | |
| 7 | <formula concise=" C 7 H 7 O 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3"/> | |
| 9 | <name convention="IUPAC">4-Chloro-2-methylphenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.309349" y3="0.215079" z3="-0.059549"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.575153" y3="-1.126889" z3="-0.307473"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.545899" y3="-2.062617" z3="-0.390902"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.767318" y3="-1.651132" z3="-0.224495"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.042432" y3="-0.297248" z3="0.025939"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.004931" y3="0.650749" z3="0.111221"/> | |
| 17 | <atom id="a7" elementType="Cl" x3="3.172920" y3="-1.630708" z3="-0.510950"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.368438" y3="0.002265" z3="0.173719"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.778750" y3="-3.114929" z3="-0.586868"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.586574" y3="-2.376801" z3="-0.287704"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.272619" y3="2.089000" z3="0.375515"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.139469" y3="0.929466" z3="0.000974"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.901272" y3="2.531608" z3="-0.410442"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.655425" y3="2.675643" z3="0.413952"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.784576" y3="2.232875" z3="1.337852"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.448805" y3="0.933639" z3="0.339212"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="2"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="2"/> | |
| 33 | <bond atomRefs2="a5 a6" order="1"/> | |
| 34 | <bond atomRefs2="a6 a1" order="2"/> | |
| 35 | <bond atomRefs2="a2 a7" order="1"/> | |
| 36 | <bond atomRefs2="a5 a8" order="1"/> | |
| 37 | <bond atomRefs2="a3 a9" order="1"/> | |
| 38 | <bond atomRefs2="a4 a10" order="1"/> | |
| 39 | <bond atomRefs2="a6 a11" order="1"/> | |
| 40 | <bond atomRefs2="a1 a12" order="1"/> | |
| 41 | <bond atomRefs2="a11 a13" order="1"/> | |
| 42 | <bond atomRefs2="a11 a14" order="1"/> | |
| 43 | <bond atomRefs2="a11 a15" order="1"/> | |
| 44 | <bond atomRefs2="a8 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">142.5829</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">142.0185425</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">46</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">223</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-chloro-3-methylphenol"> | |
| 7 | <formula concise=" C 7 H 7 O 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3"/> | |
| 9 | <name convention="IUPAC">4-Chloro-3-methylphenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.711747" y3="0.415847" z3="0.095830"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.987676" y3="-0.928362" z3="-0.170735"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.038190" y3="-1.849951" z3="-0.373883"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.361858" y3="-1.441662" z3="-0.313808"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.644357" y3="-0.093742" z3="-0.046482"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.616641" y3="0.835356" z3="0.158300"/> | |
| 17 | <atom id="a7" elementType="Cl" x3="2.586883" y3="-1.462501" z3="-0.251593"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.969224" y3="0.242955" z3="-0.000893"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.818402" y3="1.381660" z3="0.309032"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.208608" y3="-2.897254" z3="-0.580916"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.174723" y3="-2.159087" z3="-0.472219"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.844301" y3="1.888256" z3="0.367112"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.029196" y3="1.171449" z3="0.186623"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.442232" y3="1.073585" z3="1.159598"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.454392" y3="2.397411" z3="0.509790"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.468548" y3="1.426042" z3="-0.575758"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="2"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="2"/> | |
| 33 | <bond atomRefs2="a5 a6" order="1"/> | |
| 34 | <bond atomRefs2="a6 a1" order="2"/> | |
| 35 | <bond atomRefs2="a2 a7" order="1"/> | |
| 36 | <bond atomRefs2="a5 a8" order="1"/> | |
| 37 | <bond atomRefs2="a1 a9" order="1"/> | |
| 38 | <bond atomRefs2="a3 a10" order="1"/> | |
| 39 | <bond atomRefs2="a4 a11" order="1"/> | |
| 40 | <bond atomRefs2="a6 a12" order="1"/> | |
| 41 | <bond atomRefs2="a8 a13" order="1"/> | |
| 42 | <bond atomRefs2="a9 a14" order="1"/> | |
| 43 | <bond atomRefs2="a9 a15" order="1"/> | |
| 44 | <bond atomRefs2="a9 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">142.5829</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">142.0185425</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">66</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">235</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-chloroaniline"> | |
| 7 | <formula concise=" C 6 H 6 N 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2"/> | |
| 9 | <name convention="IUPAC">4-Chloroaniline</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.460670" y3="0.776694" z3="0.135250"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.725931" y3="-0.583230" z3="-0.004786"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.688632" y3="-1.505510" z3="-0.117019"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.627496" y3="-1.066969" z3="-0.089442"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.906420" y3="0.300604" z3="0.054612"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.146675" y3="1.221552" z3="0.163591"/> | |
| 17 | <atom id="a7" elementType="Cl" x3="3.324596" y3="-1.120104" z3="-0.041890"/> | |
| 18 | <atom id="a8" elementType="N" x3="-2.257697" y3="0.742600" z3="0.191984"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.289561" y3="1.487619" z3="0.222358"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.916355" y3="-2.571447" z3="-0.226320"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.440409" y3="-1.797462" z3="-0.177988"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.056664" y3="2.293326" z3="0.274360"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.370005" y3="1.685411" z3="-0.107758"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.893729" y3="0.136918" z3="-0.276952"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="2"/> | |
| 29 | <bond atomRefs2="a3 a4" order="1"/> | |
| 30 | <bond atomRefs2="a4 a5" order="2"/> | |
| 31 | <bond atomRefs2="a5 a6" order="1"/> | |
| 32 | <bond atomRefs2="a6 a1" order="2"/> | |
| 33 | <bond atomRefs2="a2 a7" order="1"/> | |
| 34 | <bond atomRefs2="a5 a8" order="1"/> | |
| 35 | <bond atomRefs2="a1 a9" order="1"/> | |
| 36 | <bond atomRefs2="a3 a10" order="1"/> | |
| 37 | <bond atomRefs2="a4 a11" order="1"/> | |
| 38 | <bond atomRefs2="a6 a12" order="1"/> | |
| 39 | <bond atomRefs2="a8 a13" order="1"/> | |
| 40 | <bond atomRefs2="a8 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">127.5715</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">127.0188769</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">70</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">232</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-chlorophenol"> | |
| 7 | <formula concise=" C 6 H 5 O 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H"/> | |
| 9 | <name convention="IUPAC">4-Chlorophenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.187474" y3="1.579713" z3="0.060426"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.116510" y3="1.086214" z3="0.046395"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.335727" y3="-0.282471" z3="-0.005740"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.232874" y3="-1.149348" z3="-0.043611"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.077849" y3="-0.652497" z3="-0.029509"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.281853" y3="0.720438" z3="0.022879"/> | |
| 17 | <atom id="a7" elementType="Cl" x3="-0.442591" y3="3.246137" z3="0.124031"/> | |
| 18 | <atom id="a8" elementType="O" x3="0.521852" y3="-2.485008" z3="-0.094160"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.938441" y3="-1.330575" z3="-0.059132"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.298114" y3="1.129171" z3="0.034753"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.298691" y3="-2.961543" z3="-0.115767"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.355975" y3="-0.682478" z3="-0.017228"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.962074" y3="1.782247" z3="0.076662"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="2"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="2"/> | |
| 29 | <bond atomRefs2="a4 a5" order="1"/> | |
| 30 | <bond atomRefs2="a5 a6" order="2"/> | |
| 31 | <bond atomRefs2="a6 a1" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a4 a8" order="1"/> | |
| 34 | <bond atomRefs2="a5 a9" order="1"/> | |
| 35 | <bond atomRefs2="a6 a10" order="1"/> | |
| 36 | <bond atomRefs2="a8 a11" order="1"/> | |
| 37 | <bond atomRefs2="a3 a12" order="1"/> | |
| 38 | <bond atomRefs2="a2 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">128.5563</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">128.0028925</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">43</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">220</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-dimethylaminobenzaldehyde"> | |
| 7 | <formula concise=" C 9 H 11 N 1 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3"/> | |
| 9 | <name convention="IUPAC">4-Dimethylaminobenzaldehyde</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.352148" y3="0.717012" z3="0.675543"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.726073" y3="0.525179" z3="0.751958"/> | |
| 13 | <atom id="a3" elementType="C" x3="-2.337911" y3="-0.478934" z3="0.000285"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.562710" y3="-1.291355" z3="-0.830352"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.188543" y3="-1.105857" z3="-0.912750"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.419628" y3="-0.098449" z3="-0.157493"/> | |
| 17 | <atom id="a7" elementType="N" x3="1.872865" y3="0.050236" z3="-0.285332"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.257386" y3="1.348789" z3="-0.882502"/> | |
| 19 | <atom id="a9" elementType="C" x3="2.584113" y3="-0.243823" z3="0.978941"/> | |
| 20 | <atom id="a10" elementType="C" x3="-3.802687" y3="-0.708926" z3="0.059746"/> | |
| 21 | <atom id="a11" elementType="O" x3="-4.559547" y3="-0.056997" z3="0.743511"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.118955" y3="1.509114" z3="1.270778"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.334428" y3="1.163825" z3="1.404546"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.040723" y3="-2.081416" z3="-1.422216"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.413915" y3="-1.747172" z3="-1.567177"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.025063" y3="2.214542" z3="-0.243018"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.734281" y3="1.474970" z3="-1.838426"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.337546" y3="1.342293" z3="-1.076470"/> | |
| 29 | <atom id="a19" elementType="H" x3="3.664123" y3="-0.247322" z3="0.784062"/> | |
| 30 | <atom id="a20" elementType="H" x3="2.292488" y3="-1.240274" z3="1.333075"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.378625" y3="0.483017" z3="1.780146"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.194218" y3="-1.528451" z3="-0.566857"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="2"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a3 a4" order="2"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a5 a6" order="2"/> | |
| 40 | <bond atomRefs2="a6 a1" order="1"/> | |
| 41 | <bond atomRefs2="a6 a7" order="1"/> | |
| 42 | <bond atomRefs2="a7 a8" order="1"/> | |
| 43 | <bond atomRefs2="a7 a9" order="1"/> | |
| 44 | <bond atomRefs2="a3 a10" order="1"/> | |
| 45 | <bond atomRefs2="a10 a11" order="2"/> | |
| 46 | <bond atomRefs2="a1 a12" order="1"/> | |
| 47 | <bond atomRefs2="a2 a13" order="1"/> | |
| 48 | <bond atomRefs2="a4 a14" order="1"/> | |
| 49 | <bond atomRefs2="a5 a15" order="1"/> | |
| 50 | <bond atomRefs2="a8 a16" order="1"/> | |
| 51 | <bond atomRefs2="a8 a17" order="1"/> | |
| 52 | <bond atomRefs2="a8 a18" order="1"/> | |
| 53 | <bond atomRefs2="a9 a19" order="1"/> | |
| 54 | <bond atomRefs2="a9 a20" order="1"/> | |
| 55 | <bond atomRefs2="a9 a21" order="1"/> | |
| 56 | <bond atomRefs2="a10 a22" order="1"/> | |
| 57 | </bondArray> | |
| 58 | <propertyList> | |
| 59 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">149.1897</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">149.0840640</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:mp" title="Melting point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">72</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-methoxybenzaldehyde"> | |
| 7 | <formula concise=" C 8 H 8 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3"/> | |
| 9 | <name convention="IUPAC">4-Methoxybenzaldehyde</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.622079" y3="0.912102" z3="0.088345"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.785848" y3="-0.472261" z3="-0.024209"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.661864" y3="-1.295859" z3="-0.101213"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.617354" y3="-0.756591" z3="-0.067234"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.770502" y3="0.630529" z3="0.045931"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.353875" y3="1.469704" z3="0.124051"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.973336" y3="1.299120" z3="0.091805"/> | |
| 18 | <atom id="a8" elementType="C" x3="-3.150434" y3="0.532324" z3="0.017592"/> | |
| 19 | <atom id="a9" elementType="C" x3="3.131022" y3="-1.091230" z3="-0.063977"/> | |
| 20 | <atom id="a10" elementType="O" x3="4.165001" y3="-0.463698" z3="-0.004106"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.506081" y3="1.559426" z3="0.148746"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.785989" y3="-2.382172" z3="-0.189581"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.484730" y3="-1.423401" z3="-0.129278"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.229993" y3="2.555567" z3="0.212506"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.928955" y3="1.297789" z3="0.076107"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.245538" y3="-0.165936" z3="0.857118"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.231031" y3="-0.014650" z3="-0.928808"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.160130" y3="-2.190766" z3="-0.153799"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="2"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a4 a5" order="2"/> | |
| 35 | <bond atomRefs2="a5 a6" order="1"/> | |
| 36 | <bond atomRefs2="a6 a1" order="2"/> | |
| 37 | <bond atomRefs2="a5 a7" order="1"/> | |
| 38 | <bond atomRefs2="a7 a8" order="1"/> | |
| 39 | <bond atomRefs2="a2 a9" order="1"/> | |
| 40 | <bond atomRefs2="a9 a10" order="2"/> | |
| 41 | <bond atomRefs2="a1 a11" order="1"/> | |
| 42 | <bond atomRefs2="a3 a12" order="1"/> | |
| 43 | <bond atomRefs2="a4 a13" order="1"/> | |
| 44 | <bond atomRefs2="a6 a14" order="1"/> | |
| 45 | <bond atomRefs2="a8 a15" order="1"/> | |
| 46 | <bond atomRefs2="a8 a16" order="1"/> | |
| 47 | <bond atomRefs2="a8 a17" order="1"/> | |
| 48 | <bond atomRefs2="a9 a18" order="1"/> | |
| 49 | </bondArray> | |
| 50 | <propertyList> | |
| 51 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">136.1479</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">136.0524295</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:mp" title="Melting point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-1</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:bp" title="Boiling point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">248</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-methylbenzoic_acid"> | |
| 7 | <formula concise=" C 8 H 8 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)"/> | |
| 9 | <name convention="IUPAC">4-Methylbenzoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.286227" y3="-0.757767" z3="0.000529"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.055711" y3="-1.400777" z3="0.016446"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.126270" y3="-0.653539" z3="0.019157"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.061927" y3="0.742304" z3="0.007267"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.171880" y3="1.380379" z3="-0.009120"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.353470" y3="0.636787" z3="-0.014603"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.419566" y3="-1.372159" z3="0.033534"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.671217" y3="1.320406" z3="-0.049862"/> | |
| 19 | <atom id="a9" elementType="O" x3="-3.542985" y3="-0.614517" z3="0.085142"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.209722" y3="-1.348014" z3="0.000336"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.010191" y3="-2.497207" z3="0.026829"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.978819" y3="1.343529" z3="0.011033"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.217433" y3="2.475562" z3="-0.017078"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.435973" y3="0.757720" z3="0.501817"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.623330" y3="2.328571" z3="0.382581"/> | |
| 26 | <atom id="a16" elementType="H" x3="3.019321" y3="1.421755" z3="-1.087192"/> | |
| 27 | <atom id="a17" elementType="H" x3="-4.303996" y3="-1.187169" z3="0.088184"/> | |
| 28 | <atom id="a18" elementType="O" x3="-2.620910" y3="-2.575864" z3="0.005000"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="2"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a4 a5" order="2"/> | |
| 35 | <bond atomRefs2="a5 a6" order="1"/> | |
| 36 | <bond atomRefs2="a6 a1" order="2"/> | |
| 37 | <bond atomRefs2="a3 a7" order="1"/> | |
| 38 | <bond atomRefs2="a6 a8" order="1"/> | |
| 39 | <bond atomRefs2="a7 a9" order="1"/> | |
| 40 | <bond atomRefs2="a1 a10" order="1"/> | |
| 41 | <bond atomRefs2="a2 a11" order="1"/> | |
| 42 | <bond atomRefs2="a4 a12" order="1"/> | |
| 43 | <bond atomRefs2="a5 a13" order="1"/> | |
| 44 | <bond atomRefs2="a8 a14" order="1"/> | |
| 45 | <bond atomRefs2="a8 a15" order="1"/> | |
| 46 | <bond atomRefs2="a8 a16" order="1"/> | |
| 47 | <bond atomRefs2="a9 a17" order="1"/> | |
| 48 | <bond atomRefs2="a7 a18" order="2"/> | |
| 49 | </bondArray> | |
| 50 | <propertyList> | |
| 51 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">136.1479</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">136.0524295</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:mp" title="Melting point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">180</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:bp" title="Boiling point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">274</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-octylphenol"> | |
| 7 | <formula concise=" C 14 H 22 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3"/> | |
| 9 | <name convention="IUPAC">4-Octylphenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-2.772788" y3="2.669393" z3="1.648793"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.628608" y3="1.289189" z3="1.811798"/> | |
| 13 | <atom id="a3" elementType="C" x3="-3.762979" y3="0.480595" z3="1.879894"/> | |
| 14 | <atom id="a4" elementType="C" x3="-5.033485" y3="1.035227" z3="1.789394"/> | |
| 15 | <atom id="a5" elementType="C" x3="-5.163751" y3="2.420237" z3="1.627443"/> | |
| 16 | <atom id="a6" elementType="C" x3="-4.031931" y3="3.244374" z3="1.555887"/> | |
| 17 | <atom id="a7" elementType="O" x3="-6.375390" y3="3.049526" z3="1.531032"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.265814" y3="0.684056" z3="1.908355"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.880443" y3="3.303697" z3="1.593308"/> | |
| 20 | <atom id="a10" elementType="H" x3="-3.652743" y3="-0.602609" z3="2.006207"/> | |
| 21 | <atom id="a11" elementType="H" x3="-5.916696" y3="0.388970" z3="1.845583"/> | |
| 22 | <atom id="a12" elementType="H" x3="-4.141974" y3="4.327051" z3="1.429014"/> | |
| 23 | <atom id="a13" elementType="H" x3="-7.052386" y3="2.387480" z3="1.594286"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.585456" y3="1.371026" z3="2.451195"/> | |
| 25 | <atom id="a15" elementType="C" x3="-0.705633" y3="0.378687" z3="0.525489"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.302420" y3="-0.242545" z3="2.516297"/> | |
| 27 | <atom id="a17" elementType="C" x3="0.676826" y3="-0.246268" z3="0.618658"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.664780" y3="1.308260" z3="-0.077074"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.394134" y3="-0.298590" z3="-0.018231"/> | |
| 30 | <atom id="a20" elementType="H" x3="1.363324" y3="0.431984" z3="1.164676"/> | |
| 31 | <atom id="a21" elementType="C" x3="1.238528" y3="-0.553327" z3="-0.760006"/> | |
| 32 | <atom id="a22" elementType="H" x3="0.632746" y3="-1.174084" z3="1.224237"/> | |
| 33 | <atom id="a23" elementType="H" x3="0.548460" y3="-1.225643" z3="-1.308704"/> | |
| 34 | <atom id="a24" elementType="C" x3="2.616300" y3="-1.188589" z3="-0.665627"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.289833" y3="0.375221" z3="-1.363673"/> | |
| 36 | <atom id="a26" elementType="H" x3="2.564728" y3="-2.115979" z3="-0.060056"/> | |
| 37 | <atom id="a27" elementType="H" x3="3.306933" y3="-0.515317" z3="-0.118713"/> | |
| 38 | <atom id="a28" elementType="C" x3="3.177562" y3="-1.499799" z3="-2.043435"/> | |
| 39 | <atom id="a29" elementType="C" x3="4.553325" y3="-2.140160" z3="-1.949777"/> | |
| 40 | <atom id="a30" elementType="H" x3="3.233224" y3="-0.572683" z3="-2.648821"/> | |
| 41 | <atom id="a31" elementType="H" x3="2.485927" y3="-2.170561" z3="-2.591938"/> | |
| 42 | <atom id="a32" elementType="C" x3="5.113114" y3="-2.453106" z3="-3.318988"/> | |
| 43 | <atom id="a33" elementType="H" x3="4.497238" y3="-3.066231" z3="-1.343494"/> | |
| 44 | <atom id="a34" elementType="H" x3="5.244815" y3="-1.468871" z3="-1.402417"/> | |
| 45 | <atom id="a35" elementType="H" x3="6.105730" y3="-2.915690" z3="-3.247476"/> | |
| 46 | <atom id="a36" elementType="H" x3="5.216291" y3="-1.547343" z3="-3.931335"/> | |
| 47 | <atom id="a37" elementType="H" x3="4.466506" y3="-3.147579" z3="-3.871783"/> | |
| 48 | </atomArray> | |
| 49 | <bondArray> | |
| 50 | <bond atomRefs2="a1 a2" order="2"/> | |
| 51 | <bond atomRefs2="a2 a3" order="1"/> | |
| 52 | <bond atomRefs2="a3 a4" order="2"/> | |
| 53 | <bond atomRefs2="a4 a5" order="1"/> | |
| 54 | <bond atomRefs2="a5 a6" order="2"/> | |
| 55 | <bond atomRefs2="a6 a1" order="1"/> | |
| 56 | <bond atomRefs2="a5 a7" order="1"/> | |
| 57 | <bond atomRefs2="a2 a8" order="1"/> | |
| 58 | <bond atomRefs2="a1 a9" order="1"/> | |
| 59 | <bond atomRefs2="a3 a10" order="1"/> | |
| 60 | <bond atomRefs2="a4 a11" order="1"/> | |
| 61 | <bond atomRefs2="a6 a12" order="1"/> | |
| 62 | <bond atomRefs2="a7 a13" order="1"/> | |
| 63 | <bond atomRefs2="a8 a14" order="1"/> | |
| 64 | <bond atomRefs2="a8 a15" order="1"/> | |
| 65 | <bond atomRefs2="a8 a16" order="1"/> | |
| 66 | <bond atomRefs2="a15 a17" order="1"/> | |
| 67 | <bond atomRefs2="a15 a18" order="1"/> | |
| 68 | <bond atomRefs2="a15 a19" order="1"/> | |
| 69 | <bond atomRefs2="a17 a20" order="1"/> | |
| 70 | <bond atomRefs2="a17 a21" order="1"/> | |
| 71 | <bond atomRefs2="a17 a22" order="1"/> | |
| 72 | <bond atomRefs2="a21 a23" order="1"/> | |
| 73 | <bond atomRefs2="a21 a24" order="1"/> | |
| 74 | <bond atomRefs2="a21 a25" order="1"/> | |
| 75 | <bond atomRefs2="a24 a26" order="1"/> | |
| 76 | <bond atomRefs2="a24 a27" order="1"/> | |
| 77 | <bond atomRefs2="a24 a28" order="1"/> | |
| 78 | <bond atomRefs2="a28 a29" order="1"/> | |
| 79 | <bond atomRefs2="a28 a30" order="1"/> | |
| 80 | <bond atomRefs2="a28 a31" order="1"/> | |
| 81 | <bond atomRefs2="a29 a32" order="1"/> | |
| 82 | <bond atomRefs2="a29 a33" order="1"/> | |
| 83 | <bond atomRefs2="a29 a34" order="1"/> | |
| 84 | <bond atomRefs2="a32 a35" order="1"/> | |
| 85 | <bond atomRefs2="a32 a36" order="1"/> | |
| 86 | <bond atomRefs2="a32 a37" order="1"/> | |
| 87 | </bondArray> | |
| 88 | <propertyList> | |
| 89 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 90 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">206.3239</scalar> | |
| 91 | </property> | |
| 92 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 93 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">206.1670653</scalar> | |
| 94 | </property> | |
| 95 | <property dictRef="cml:mp" title="Melting point"> | |
| 96 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">43</scalar> | |
| 97 | </property> | |
| 98 | </propertyList> | |
| 99 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-pyridin-4-ylpyridine"> | |
| 7 | <formula concise=" C 10 H 8 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H"/> | |
| 9 | <name convention="IUPAC">4-Pyridin-4-ylpyridine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.039798" y3="0.177955" z3="0.422841"/> | |
| 12 | <atom id="a2" elementType="N" x3="3.355054" y3="-1.080600" z3="0.039528"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.372908" y3="-1.921201" z3="-0.359031"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.037757" y3="-1.523512" z3="-0.386605"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.698470" y3="-0.225027" z3="0.008257"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.698538" y3="0.224863" z3="-0.008283"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.040997" y3="1.514186" z3="0.413101"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.376182" y3="1.911702" z3="0.386430"/> | |
| 19 | <atom id="a9" elementType="N" x3="-3.354946" y3="1.080788" z3="-0.039825"/> | |
| 20 | <atom id="a10" elementType="C" x3="-3.036362" y3="-0.168200" z3="-0.450557"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.723236" y3="0.634199" z3="0.419273"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.694803" y3="-2.926103" z3="-0.655633"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.247793" y3="-2.215571" z3="-0.714900"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.253253" y3="2.199855" z3="0.759865"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.701098" y3="2.908462" z3="0.706304"/> | |
| 26 | <atom id="a16" elementType="C" x3="-1.720014" y3="-0.625085" z3="-0.445642"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.881362" y3="0.807867" z3="0.733270"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.875081" y3="-0.789941" z3="-0.784016"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.478980" y3="1.659461" z3="0.735612"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.473691" y3="-1.644098" z3="-0.779987"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="2"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="2"/> | |
| 37 | <bond atomRefs2="a5 a6" order="1"/> | |
| 38 | <bond atomRefs2="a6 a7" order="2"/> | |
| 39 | <bond atomRefs2="a7 a8" order="1"/> | |
| 40 | <bond atomRefs2="a8 a9" order="2"/> | |
| 41 | <bond atomRefs2="a9 a10" order="1"/> | |
| 42 | <bond atomRefs2="a1 a11" order="2"/> | |
| 43 | <bond atomRefs2="a11 a5" order="1"/> | |
| 44 | <bond atomRefs2="a3 a12" order="1"/> | |
| 45 | <bond atomRefs2="a4 a13" order="1"/> | |
| 46 | <bond atomRefs2="a7 a14" order="1"/> | |
| 47 | <bond atomRefs2="a8 a15" order="1"/> | |
| 48 | <bond atomRefs2="a6 a16" order="1"/> | |
| 49 | <bond atomRefs2="a16 a10" order="2"/> | |
| 50 | <bond atomRefs2="a1 a17" order="1"/> | |
| 51 | <bond atomRefs2="a10 a18" order="1"/> | |
| 52 | <bond atomRefs2="a11 a19" order="1"/> | |
| 53 | <bond atomRefs2="a16 a20" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">156.1839</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">156.0687483</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">112</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:bp" title="Boiling point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">305</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
+129
-0
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4_bis_4-dimethylaminophenyl_methylene-2_5-cyclohexadien-1-iminium"> | |
| 7 | <formula concise=" C 23 H 26 N 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C23H26N3/c1-25(2)21-13-7-18(8-14-21)23(17-5-11-20(24)12-6-17)19-9-15-22(16-10-19)26(3)4/h5-16H,24H2,1-4H3"/> | |
| 9 | <name convention="IUPAC">4-[Bis(4-dimethylaminophenyl)methylene]-2,5-cyclohexadien-1-iminium</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.430187" y3="-1.737586" z3="-1.074968"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.237364" y3="-2.846243" z3="-1.210663"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.964547" y3="-4.016700" z3="-0.468411"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.866593" y3="-4.030254" z3="0.420424"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.052256" y3="-2.924027" z3="0.529477"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.313553" y3="-1.751470" z3="-0.211664"/> | |
| 17 | <atom id="a7" elementType="N" x3="3.708763" y3="-5.178337" z3="-0.686268"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.457794" y3="-0.597933" z3="-0.092454"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.640696" y3="-0.836018" z3="-1.666191"/> | |
| 20 | <atom id="a10" elementType="H" x3="4.087228" y3="-2.814332" z3="-1.905134"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.652923" y3="-4.920875" z3="1.025871"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.199181" y3="-2.942319" z3="1.221110"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.673170" y3="-5.847995" z3="0.045455"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.017602" y3="0.715876" z3="-0.186231"/> | |
| 25 | <atom id="a15" elementType="C" x3="-0.947818" y3="-0.777042" z3="0.113070"/> | |
| 26 | <atom id="a16" elementType="H" x3="4.613462" y3="-5.036185" z3="-1.069038"/> | |
| 27 | <atom id="a17" elementType="C" x3="0.271315" y3="1.793599" z3="-0.719442"/> | |
| 28 | <atom id="a18" elementType="C" x3="2.341385" y3="0.977557" z3="0.240729"/> | |
| 29 | <atom id="a19" elementType="C" x3="-1.623459" y3="-1.901293" z3="-0.418153"/> | |
| 30 | <atom id="a20" elementType="C" x3="-1.706172" y3="0.159089" z3="0.854889"/> | |
| 31 | <atom id="a21" elementType="C" x3="0.814413" y3="3.050871" z3="-0.830827"/> | |
| 32 | <atom id="a22" elementType="C" x3="2.882898" y3="2.237317" z3="0.155034"/> | |
| 33 | <atom id="a23" elementType="C" x3="-2.975304" y3="-2.070650" z3="-0.239404"/> | |
| 34 | <atom id="a24" elementType="C" x3="-3.053533" y3="-0.017152" z3="1.059911"/> | |
| 35 | <atom id="a25" elementType="C" x3="-3.732913" y3="-1.132158" z3="0.506541"/> | |
| 36 | <atom id="a26" elementType="C" x3="2.138729" y3="3.312175" z3="-0.395371"/> | |
| 37 | <atom id="a27" elementType="H" x3="-0.750369" y3="1.611358" z3="-1.080445"/> | |
| 38 | <atom id="a28" elementType="H" x3="2.934297" y3="0.160561" z3="0.674433"/> | |
| 39 | <atom id="a29" elementType="H" x3="-1.057922" y3="-2.635995" z3="-1.007857"/> | |
| 40 | <atom id="a30" elementType="H" x3="-1.199000" y3="1.025174" z3="1.301896"/> | |
| 41 | <atom id="a31" elementType="H" x3="0.215979" y3="3.862839" z3="-1.274959"/> | |
| 42 | <atom id="a32" elementType="H" x3="3.909654" y3="2.412296" z3="0.515172"/> | |
| 43 | <atom id="a33" elementType="H" x3="-3.477356" y3="-2.942395" z3="-0.689623"/> | |
| 44 | <atom id="a34" elementType="H" x3="-3.612159" y3="0.719046" z3="1.660306"/> | |
| 45 | <atom id="a35" elementType="N" x3="-5.122353" y3="-1.255879" z3="0.616824"/> | |
| 46 | <atom id="a36" elementType="N" x3="2.723290" y3="4.568070" z3="-0.587720"/> | |
| 47 | <atom id="a37" elementType="C" x3="1.883982" y3="5.743460" z3="-0.907670"/> | |
| 48 | <atom id="a38" elementType="C" x3="3.997173" y3="4.913796" z3="0.080273"/> | |
| 49 | <atom id="a39" elementType="C" x3="-5.787202" y3="-2.532880" z3="0.276638"/> | |
| 50 | <atom id="a40" elementType="C" x3="-5.870725" y3="-0.442337" z3="1.600022"/> | |
| 51 | <atom id="a41" elementType="H" x3="0.973450" y3="5.447255" z3="-1.453361"/> | |
| 52 | <atom id="a42" elementType="H" x3="2.458504" y3="6.427897" z3="-1.547111"/> | |
| 53 | <atom id="a43" elementType="H" x3="1.580631" y3="6.288406" z3="-0.001323"/> | |
| 54 | <atom id="a44" elementType="H" x3="4.572012" y3="5.583109" z3="-0.574731"/> | |
| 55 | <atom id="a45" elementType="H" x3="4.605746" y3="4.015229" z3="0.271871"/> | |
| 56 | <atom id="a46" elementType="H" x3="3.829396" y3="5.427012" z3="1.038883"/> | |
| 57 | <atom id="a47" elementType="H" x3="-5.229405" y3="-3.076906" z3="-0.502822"/> | |
| 58 | <atom id="a48" elementType="H" x3="-6.793458" y3="-2.318661" z3="-0.109146"/> | |
| 59 | <atom id="a49" elementType="H" x3="-5.884738" y3="-3.190670" z3="1.153121"/> | |
| 60 | <atom id="a50" elementType="H" x3="-5.998645" y3="-0.972062" z3="2.555785"/> | |
| 61 | <atom id="a51" elementType="H" x3="-6.866286" y3="-0.218639" z3="1.192460"/> | |
| 62 | <atom id="a52" elementType="H" x3="-5.359356" y3="0.513005" z3="1.800795"/> | |
| 63 | </atomArray> | |
| 64 | <bondArray> | |
| 65 | <bond atomRefs2="a1 a2" order="2"/> | |
| 66 | <bond atomRefs2="a2 a3" order="1"/> | |
| 67 | <bond atomRefs2="a3 a4" order="1"/> | |
| 68 | <bond atomRefs2="a4 a5" order="2"/> | |
| 69 | <bond atomRefs2="a5 a6" order="1"/> | |
| 70 | <bond atomRefs2="a1 a6" order="1"/> | |
| 71 | <bond atomRefs2="a3 a7" order="2"/> | |
| 72 | <bond atomRefs2="a6 a8" order="2"/> | |
| 73 | <bond atomRefs2="a1 a9" order="1"/> | |
| 74 | <bond atomRefs2="a2 a10" order="1"/> | |
| 75 | <bond atomRefs2="a4 a11" order="1"/> | |
| 76 | <bond atomRefs2="a5 a12" order="1"/> | |
| 77 | <bond atomRefs2="a7 a13" order="1"/> | |
| 78 | <bond atomRefs2="a8 a14" order="1"/> | |
| 79 | <bond atomRefs2="a8 a15" order="1"/> | |
| 80 | <bond atomRefs2="a7 a16" order="1"/> | |
| 81 | <bond atomRefs2="a14 a17" order="2"/> | |
| 82 | <bond atomRefs2="a14 a18" order="1"/> | |
| 83 | <bond atomRefs2="a15 a19" order="2"/> | |
| 84 | <bond atomRefs2="a15 a20" order="1"/> | |
| 85 | <bond atomRefs2="a17 a21" order="1"/> | |
| 86 | <bond atomRefs2="a18 a22" order="2"/> | |
| 87 | <bond atomRefs2="a19 a23" order="1"/> | |
| 88 | <bond atomRefs2="a24 a25" order="1"/> | |
| 89 | <bond atomRefs2="a25 a23" order="2"/> | |
| 90 | <bond atomRefs2="a21 a26" order="2"/> | |
| 91 | <bond atomRefs2="a26 a22" order="1"/> | |
| 92 | <bond atomRefs2="a20 a24" order="2"/> | |
| 93 | <bond atomRefs2="a17 a27" order="1"/> | |
| 94 | <bond atomRefs2="a18 a28" order="1"/> | |
| 95 | <bond atomRefs2="a19 a29" order="1"/> | |
| 96 | <bond atomRefs2="a20 a30" order="1"/> | |
| 97 | <bond atomRefs2="a21 a31" order="1"/> | |
| 98 | <bond atomRefs2="a22 a32" order="1"/> | |
| 99 | <bond atomRefs2="a23 a33" order="1"/> | |
| 100 | <bond atomRefs2="a24 a34" order="1"/> | |
| 101 | <bond atomRefs2="a25 a35" order="1"/> | |
| 102 | <bond atomRefs2="a26 a36" order="1"/> | |
| 103 | <bond atomRefs2="a36 a37" order="1"/> | |
| 104 | <bond atomRefs2="a36 a38" order="1"/> | |
| 105 | <bond atomRefs2="a35 a39" order="1"/> | |
| 106 | <bond atomRefs2="a35 a40" order="1"/> | |
| 107 | <bond atomRefs2="a37 a41" order="1"/> | |
| 108 | <bond atomRefs2="a37 a42" order="1"/> | |
| 109 | <bond atomRefs2="a37 a43" order="1"/> | |
| 110 | <bond atomRefs2="a38 a44" order="1"/> | |
| 111 | <bond atomRefs2="a38 a45" order="1"/> | |
| 112 | <bond atomRefs2="a38 a46" order="1"/> | |
| 113 | <bond atomRefs2="a39 a47" order="1"/> | |
| 114 | <bond atomRefs2="a39 a48" order="1"/> | |
| 115 | <bond atomRefs2="a39 a49" order="1"/> | |
| 116 | <bond atomRefs2="a40 a50" order="1"/> | |
| 117 | <bond atomRefs2="a40 a51" order="1"/> | |
| 118 | <bond atomRefs2="a40 a52" order="1"/> | |
| 119 | </bondArray> | |
| 120 | <propertyList> | |
| 121 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 122 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">344.4726</scalar> | |
| 123 | </property> | |
| 124 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 125 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">344.2126728</scalar> | |
| 126 | </property> | |
| 127 | </propertyList> | |
| 128 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_5-chloro-2-2_4-dichlorophenoxy_phenol"> | |
| 7 | <formula concise=" C 12 H 7 O 2 Cl 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H"/> | |
| 9 | <name convention="IUPAC">5-Chloro-2-(2,4-dichlorophenoxy)phenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-1.177573" y3="-1.193868" z3="1.042420"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.490157" y3="-1.645482" z3="1.046070"/> | |
| 13 | <atom id="a3" elementType="C" x3="-3.538423" y3="-0.726836" z3="0.996725"/> | |
| 14 | <atom id="a4" elementType="C" x3="-3.294306" y3="0.642254" z3="0.941389"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.978718" y3="1.098358" z3="0.931632"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.920127" y3="0.180297" z3="0.982497"/> | |
| 17 | <atom id="a7" elementType="O" x3="0.367611" y3="0.698869" z3="1.100233"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.707331" y3="-2.718559" z3="1.091051"/> | |
| 19 | <atom id="a9" elementType="H" x3="-4.126616" y3="1.355075" z3="0.904869"/> | |
| 20 | <atom id="a10" elementType="Cl" x3="-1.684350" y3="2.755263" z3="0.868211"/> | |
| 21 | <atom id="a11" elementType="Cl" x3="-5.127708" y3="-1.282691" z3="1.005654"/> | |
| 22 | <atom id="a12" elementType="C" x3="1.241720" y3="0.332947" z3="0.075003"/> | |
| 23 | <atom id="a13" elementType="C" x3="1.771100" y3="-0.958938" z3="0.000549"/> | |
| 24 | <atom id="a14" elementType="C" x3="2.739971" y3="-1.254324" z3="-0.947353"/> | |
| 25 | <atom id="a15" elementType="C" x3="3.180555" y3="-0.256148" z3="-1.816622"/> | |
| 26 | <atom id="a16" elementType="C" x3="2.669133" y3="1.034532" z3="-1.764891"/> | |
| 27 | <atom id="a17" elementType="C" x3="1.685838" y3="1.338052" z3="-0.811079"/> | |
| 28 | <atom id="a18" elementType="Cl" x3="4.361427" y3="-0.626533" z3="-2.960242"/> | |
| 29 | <atom id="a19" elementType="O" x3="1.234038" y3="2.622845" z3="-0.810578"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.335518" y3="-1.903530" z3="1.077668"/> | |
| 31 | <atom id="a21" elementType="H" x3="1.399059" y3="-1.736643" z3="0.684921"/> | |
| 32 | <atom id="a22" elementType="H" x3="3.161359" y3="-2.262869" z3="-1.015774"/> | |
| 33 | <atom id="a23" elementType="H" x3="3.029496" y3="1.803912" z3="-2.458622"/> | |
| 34 | <atom id="a24" elementType="H" x3="0.539523" y3="2.704015" z3="-0.163732"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="2"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="2"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a6 a1" order="2"/> | |
| 43 | <bond atomRefs2="a6 a7" order="1"/> | |
| 44 | <bond atomRefs2="a2 a8" order="1"/> | |
| 45 | <bond atomRefs2="a4 a9" order="1"/> | |
| 46 | <bond atomRefs2="a5 a10" order="1"/> | |
| 47 | <bond atomRefs2="a3 a11" order="1"/> | |
| 48 | <bond atomRefs2="a7 a12" order="1"/> | |
| 49 | <bond atomRefs2="a12 a13" order="2"/> | |
| 50 | <bond atomRefs2="a13 a14" order="1"/> | |
| 51 | <bond atomRefs2="a14 a15" order="2"/> | |
| 52 | <bond atomRefs2="a15 a16" order="1"/> | |
| 53 | <bond atomRefs2="a16 a17" order="2"/> | |
| 54 | <bond atomRefs2="a17 a12" order="1"/> | |
| 55 | <bond atomRefs2="a15 a18" order="1"/> | |
| 56 | <bond atomRefs2="a17 a19" order="1"/> | |
| 57 | <bond atomRefs2="a1 a20" order="1"/> | |
| 58 | <bond atomRefs2="a13 a21" order="1"/> | |
| 59 | <bond atomRefs2="a14 a22" order="1"/> | |
| 60 | <bond atomRefs2="a16 a23" order="1"/> | |
| 61 | <bond atomRefs2="a19 a24" order="1"/> | |
| 62 | </bondArray> | |
| 63 | <propertyList> | |
| 64 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">289.5418</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 68 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">287.9511625</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:mp" title="Melting point"> | |
| 71 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">57</scalar> | |
| 72 | </property> | |
| 73 | </propertyList> | |
| 74 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_5-phenyl-1_3-dihydro-2H-1_4-benzodiazepin-2-one"> | |
| 7 | <formula concise=" C 15 H 12 N 2 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C15H12N2O/c18-14-10-16-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,17,18)"/> | |
| 9 | <name convention="IUPAC">5-Phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.102597" y3="-1.323473" z3="-0.737036"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.485047" y3="-2.653462" z3="-0.655456"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.622932" y3="-3.591388" z3="-0.091236"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.632923" y3="-3.204073" z3="0.346293"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.040061" y3="-1.862722" z3="0.234526"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.150758" y3="-0.900863" z3="-0.276980"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.474373" y3="0.541096" z3="-0.361669"/> | |
| 18 | <atom id="a8" elementType="N" x3="-1.613953" y3="0.998471" z3="-0.787691"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.721032" y3="0.138324" z3="-1.185255"/> | |
| 20 | <atom id="a10" elementType="C" x3="-3.242054" y3="-0.691685" z3="-0.024810"/> | |
| 21 | <atom id="a11" elementType="N" x3="-2.355467" y3="-1.532722" z3="0.698247"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.790625" y3="-0.577414" z3="-1.154807"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.468781" y3="-2.962599" z3="-1.023953"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.935060" y3="-4.636926" z3="0.005435"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.303385" y3="-3.956299" z3="0.783143"/> | |
| 26 | <atom id="a16" elementType="C" x3="0.552063" y3="1.526566" z3="0.054382"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.513042" y3="0.815386" z3="-1.561779"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.757935" y3="-2.180202" z3="1.344110"/> | |
| 29 | <atom id="a19" elementType="O" x3="-4.398701" y3="-0.686735" z3="0.364392"/> | |
| 30 | <atom id="a20" elementType="C" x3="1.506416" y3="1.181067" z3="1.017789"/> | |
| 31 | <atom id="a21" elementType="C" x3="0.560571" y3="2.821621" z3="-0.474296"/> | |
| 32 | <atom id="a22" elementType="C" x3="2.452147" y3="2.108008" z3="1.437630"/> | |
| 33 | <atom id="a23" elementType="C" x3="2.452572" y3="3.394588" z3="0.909348"/> | |
| 34 | <atom id="a24" elementType="C" x3="1.504595" y3="3.748382" z3="-0.043562"/> | |
| 35 | <atom id="a25" elementType="H" x3="-2.437904" y3="-0.525115" z3="-2.029730"/> | |
| 36 | <atom id="a26" elementType="H" x3="1.510233" y3="0.171983" z3="1.446213"/> | |
| 37 | <atom id="a27" elementType="H" x3="-0.186144" y3="3.121485" z3="-1.218768"/> | |
| 38 | <atom id="a28" elementType="H" x3="3.196367" y3="1.826871" z3="2.190050"/> | |
| 39 | <atom id="a29" elementType="H" x3="3.192597" y3="4.127150" z3="1.247675"/> | |
| 40 | <atom id="a30" elementType="H" x3="1.495131" y3="4.764680" z3="-0.452207"/> | |
| 41 | </atomArray> | |
| 42 | <bondArray> | |
| 43 | <bond atomRefs2="a1 a2" order="1"/> | |
| 44 | <bond atomRefs2="a2 a3" order="2"/> | |
| 45 | <bond atomRefs2="a3 a4" order="1"/> | |
| 46 | <bond atomRefs2="a4 a5" order="2"/> | |
| 47 | <bond atomRefs2="a5 a6" order="1"/> | |
| 48 | <bond atomRefs2="a6 a1" order="2"/> | |
| 49 | <bond atomRefs2="a6 a7" order="1"/> | |
| 50 | <bond atomRefs2="a7 a8" order="2"/> | |
| 51 | <bond atomRefs2="a8 a9" order="1"/> | |
| 52 | <bond atomRefs2="a9 a10" order="1"/> | |
| 53 | <bond atomRefs2="a10 a11" order="1"/> | |
| 54 | <bond atomRefs2="a11 a5" order="1"/> | |
| 55 | <bond atomRefs2="a1 a12" order="1"/> | |
| 56 | <bond atomRefs2="a2 a13" order="1"/> | |
| 57 | <bond atomRefs2="a3 a14" order="1"/> | |
| 58 | <bond atomRefs2="a4 a15" order="1"/> | |
| 59 | <bond atomRefs2="a7 a16" order="1"/> | |
| 60 | <bond atomRefs2="a9 a17" order="1"/> | |
| 61 | <bond atomRefs2="a11 a18" order="1"/> | |
| 62 | <bond atomRefs2="a10 a19" order="2"/> | |
| 63 | <bond atomRefs2="a16 a20" order="2"/> | |
| 64 | <bond atomRefs2="a16 a21" order="1"/> | |
| 65 | <bond atomRefs2="a20 a22" order="1"/> | |
| 66 | <bond atomRefs2="a22 a23" order="2"/> | |
| 67 | <bond atomRefs2="a23 a24" order="1"/> | |
| 68 | <bond atomRefs2="a24 a21" order="2"/> | |
| 69 | <bond atomRefs2="a9 a25" order="1"/> | |
| 70 | <bond atomRefs2="a20 a26" order="1"/> | |
| 71 | <bond atomRefs2="a21 a27" order="1"/> | |
| 72 | <bond atomRefs2="a22 a28" order="1"/> | |
| 73 | <bond atomRefs2="a23 a29" order="1"/> | |
| 74 | <bond atomRefs2="a24 a30" order="1"/> | |
| 75 | </bondArray> | |
| 76 | <propertyList> | |
| 77 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 78 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">236.2686</scalar> | |
| 79 | </property> | |
| 80 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 81 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">236.0949630</scalar> | |
| 82 | </property> | |
| 83 | </propertyList> | |
| 84 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "aromatics") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-2-chloroethenyl_benzene"> | |
| 7 | <formula concise=" C 8 H 7 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H7Cl/c9-7-6-8-4-2-1-3-5-8/h1-7H/b7-6+"/> | |
| 9 | <name convention="IUPAC">[(E)-2-Chloroethenyl]benzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.252644" y3="1.393463" z3="-0.256833"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.455229" y3="0.050560" z3="0.078852"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.629749" y3="-0.831958" z3="0.060222"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.895902" y3="-0.380182" z3="-0.287793"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.090828" y3="0.956401" z3="-0.620828"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.016195" y3="1.840272" z3="-0.604656"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.791522" y3="-0.407931" z3="0.442431"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.095871" y3="2.093542" z3="-0.245454"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.458781" y3="-1.886556" z3="0.325829"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.740006" y3="-1.077329" z3="-0.299746"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.170261" y3="2.892100" z3="-0.867056"/> | |
| 22 | <atom id="a12" elementType="C" x3="2.048454" y3="-1.678947" z3="0.769747"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.088937" y3="1.312609" z3="-0.895366"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.591350" y3="0.344197" z3="0.436471"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.257784" y3="-2.445397" z3="0.780729"/> | |
| 26 | <atom id="a16" elementType="Cl" x3="3.597804" y3="-2.174843" z3="1.183450"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="2"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="2"/> | |
| 33 | <bond atomRefs2="a5 a6" order="1"/> | |
| 34 | <bond atomRefs2="a6 a1" order="2"/> | |
| 35 | <bond atomRefs2="a2 a7" order="1"/> | |
| 36 | <bond atomRefs2="a1 a8" order="1"/> | |
| 37 | <bond atomRefs2="a3 a9" order="1"/> | |
| 38 | <bond atomRefs2="a4 a10" order="1"/> | |
| 39 | <bond atomRefs2="a6 a11" order="1"/> | |
| 40 | <bond atomRefs2="a7 a12" order="2"/> | |
| 41 | <bond atomRefs2="a5 a13" order="1"/> | |
| 42 | <bond atomRefs2="a7 a14" order="1"/> | |
| 43 | <bond atomRefs2="a12 a15" order="1"/> | |
| 44 | <bond atomRefs2="a12 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">138.5942</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">138.0236279</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-2-phenylethenyl_benzene"> | |
| 7 | <formula concise=" C 14 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+"/> | |
| 9 | <name convention="IUPAC">[(E)-2-Phenylethenyl]benzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.119598" y3="-0.659503" z3="-0.002510"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.118560" y3="0.661393" z3="-0.000218"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.461176" y3="1.226825" z3="-0.002333"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.461707" y3="-1.225827" z3="0.000986"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.628058" y3="2.615696" z3="0.031277"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.904364" y3="3.164517" z3="0.029584"/> | |
| 17 | <atom id="a7" elementType="C" x3="-4.023123" y3="2.337826" z3="-0.006599"/> | |
| 18 | <atom id="a8" elementType="C" x3="-3.864410" y3="0.956163" z3="-0.040177"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.590974" y3="0.402620" z3="-0.037371"/> | |
| 20 | <atom id="a10" elementType="C" x3="1.627074" y3="-2.614945" z3="0.028892"/> | |
| 21 | <atom id="a11" elementType="C" x3="2.592413" y3="-0.402372" z3="-0.023120"/> | |
| 22 | <atom id="a12" elementType="C" x3="3.865258" y3="-0.957148" z3="-0.020754"/> | |
| 23 | <atom id="a13" elementType="C" x3="4.022500" y3="-2.339178" z3="0.007168"/> | |
| 24 | <atom id="a14" elementType="C" x3="2.902882" y3="-3.165034" z3="0.032451"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.727748" y3="-1.366300" z3="-0.007478"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.728610" y3="1.368390" z3="0.003285"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.750178" y3="3.271096" z3="0.059561"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.029878" y3="4.251845" z3="0.056901"/> | |
| 29 | <atom id="a19" elementType="H" x3="-5.027059" y3="2.774297" z3="-0.008494"/> | |
| 30 | <atom id="a20" elementType="H" x3="-4.743058" y3="0.303814" z3="-0.068791"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.446405" y3="-0.688552" z3="-0.061601"/> | |
| 32 | <atom id="a22" elementType="H" x3="0.748458" y3="-3.269629" z3="0.048591"/> | |
| 33 | <atom id="a23" elementType="H" x3="2.448661" y3="0.688936" z3="-0.043010"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.744750" y3="-0.305490" z3="-0.040792"/> | |
| 35 | <atom id="a25" elementType="H" x3="5.025937" y3="-2.776780" z3="0.009321"/> | |
| 36 | <atom id="a26" elementType="H" x3="3.027147" y3="-4.252660" z3="0.055232"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="2"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a1 a4" order="1"/> | |
| 42 | <bond atomRefs2="a5 a6" order="2"/> | |
| 43 | <bond atomRefs2="a6 a7" order="1"/> | |
| 44 | <bond atomRefs2="a7 a8" order="2"/> | |
| 45 | <bond atomRefs2="a8 a9" order="1"/> | |
| 46 | <bond atomRefs2="a9 a3" order="2"/> | |
| 47 | <bond atomRefs2="a3 a5" order="1"/> | |
| 48 | <bond atomRefs2="a4 a10" order="1"/> | |
| 49 | <bond atomRefs2="a11 a12" order="1"/> | |
| 50 | <bond atomRefs2="a12 a13" order="2"/> | |
| 51 | <bond atomRefs2="a13 a14" order="1"/> | |
| 52 | <bond atomRefs2="a14 a10" order="2"/> | |
| 53 | <bond atomRefs2="a11 a4" order="2"/> | |
| 54 | <bond atomRefs2="a1 a15" order="1"/> | |
| 55 | <bond atomRefs2="a2 a16" order="1"/> | |
| 56 | <bond atomRefs2="a5 a17" order="1"/> | |
| 57 | <bond atomRefs2="a6 a18" order="1"/> | |
| 58 | <bond atomRefs2="a7 a19" order="1"/> | |
| 59 | <bond atomRefs2="a8 a20" order="1"/> | |
| 60 | <bond atomRefs2="a9 a21" order="1"/> | |
| 61 | <bond atomRefs2="a10 a22" order="1"/> | |
| 62 | <bond atomRefs2="a11 a23" order="1"/> | |
| 63 | <bond atomRefs2="a12 a24" order="1"/> | |
| 64 | <bond atomRefs2="a13 a25" order="1"/> | |
| 65 | <bond atomRefs2="a14 a26" order="1"/> | |
| 66 | </bondArray> | |
| 67 | <propertyList> | |
| 68 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.2451</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 72 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0939004</scalar> | |
| 73 | </property> | |
| 74 | <property dictRef="cml:mp" title="Melting point"> | |
| 75 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">123</scalar> | |
| 76 | </property> | |
| 77 | <property dictRef="cml:bp" title="Boiling point"> | |
| 78 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">> 300</scalar> | |
| 79 | </property> | |
| 80 | </propertyList> | |
| 81 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_N_N-dimethylaniline"> | |
| 7 | <formula concise=" C 8 H 11 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3"/> | |
| 9 | <name convention="IUPAC">N,N-Dimethylaniline</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.159689" y3="0.822833" z3="0.316670"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.425171" y3="0.294241" z3="0.531448"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.610542" y3="-1.081360" z3="0.611840"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.517062" y3="-1.929826" z3="0.479908"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.246995" y3="-1.413113" z3="0.264038"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.051550" y3="-0.026278" z3="0.175492"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.028232" y3="1.914144" z3="0.264557"/> | |
| 18 | <atom id="a8" elementType="H" x3="3.281472" y3="0.968071" z3="0.639324"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.610103" y3="-1.493583" z3="0.780256"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.655283" y3="-3.013876" z3="0.547840"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.609312" y3="-2.097595" z3="0.168741"/> | |
| 22 | <atom id="a12" elementType="N" x3="-1.283373" y3="0.519886" z3="0.059165"/> | |
| 23 | <atom id="a13" elementType="C" x3="-2.304726" y3="-0.367503" z3="-0.542926"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.385093" y3="1.900290" z3="-0.467148"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.236838" y3="-0.426355" z3="-1.639867"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.299219" y3="0.014779" z3="-0.278690"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.210039" y3="-1.388448" z3="-0.139892"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.613149" y3="2.541284" z3="-0.012238"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.369462" y3="2.304561" z3="-0.197773"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.274888" y3="1.957849" z3="-1.560747"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="2"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="2"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a5 a6" order="2"/> | |
| 38 | <bond atomRefs2="a6 a1" order="1"/> | |
| 39 | <bond atomRefs2="a1 a7" order="1"/> | |
| 40 | <bond atomRefs2="a2 a8" order="1"/> | |
| 41 | <bond atomRefs2="a3 a9" order="1"/> | |
| 42 | <bond atomRefs2="a4 a10" order="1"/> | |
| 43 | <bond atomRefs2="a5 a11" order="1"/> | |
| 44 | <bond atomRefs2="a6 a12" order="1"/> | |
| 45 | <bond atomRefs2="a12 a13" order="1"/> | |
| 46 | <bond atomRefs2="a12 a14" order="1"/> | |
| 47 | <bond atomRefs2="a13 a15" order="1"/> | |
| 48 | <bond atomRefs2="a13 a16" order="1"/> | |
| 49 | <bond atomRefs2="a13 a17" order="1"/> | |
| 50 | <bond atomRefs2="a14 a18" order="1"/> | |
| 51 | <bond atomRefs2="a14 a19" order="1"/> | |
| 52 | <bond atomRefs2="a14 a20" order="1"/> | |
| 53 | </bondArray> | |
| 54 | <propertyList> | |
| 55 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">121.1796</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">121.0891494</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:mp" title="Melting point"> | |
| 62 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">2</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:bp" title="Boiling point"> | |
| 65 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">193</scalar> | |
| 66 | </property> | |
| 67 | </propertyList> | |
| 68 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_aniline"> | |
| 7 | <formula concise=" C 6 H 7 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2"/> | |
| 9 | <name convention="IUPAC">Aniline</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.525134" y3="-0.094321" z3="2.545371"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.962100" y3="-0.047689" z3="1.608117"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.425141" y3="-0.147359" z3="1.622784"/> | |
| 14 | <atom id="a4" elementType="H" x3="-0.953203" y3="-0.272727" z3="2.573789"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.147360" y3="-0.088705" z3="0.438236"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.240531" y3="-0.167556" z3="0.465966"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.473245" y3="0.075205" z3="-0.780136"/> | |
| 18 | <atom id="a8" elementType="N" x3="-1.214487" y3="0.243617" z3="-1.991371"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.092758" y3="-0.224026" z3="-1.951311"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.689745" y3="-0.048474" z3="-2.785743"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.925442" y3="0.172009" z3="-0.794175"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.467417" y3="0.298829" z3="-1.738733"/> | |
| 23 | <atom id="a13" elementType="C" x3="1.632135" y3="0.111364" z3="0.399576"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.724247" y3="0.189833" z3="0.387632"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="2"/> | |
| 29 | <bond atomRefs2="a2 a13" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="1"/> | |
| 31 | <bond atomRefs2="a3 a5" order="1"/> | |
| 32 | <bond atomRefs2="a5 a6" order="1"/> | |
| 33 | <bond atomRefs2="a5 a7" order="2"/> | |
| 34 | <bond atomRefs2="a7 a8" order="1"/> | |
| 35 | <bond atomRefs2="a7 a11" order="1"/> | |
| 36 | <bond atomRefs2="a8 a9" order="1"/> | |
| 37 | <bond atomRefs2="a8 a10" order="1"/> | |
| 38 | <bond atomRefs2="a11 a12" order="1"/> | |
| 39 | <bond atomRefs2="a11 a13" order="2"/> | |
| 40 | <bond atomRefs2="a13 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">93.1265</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">93.0578492</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-6</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">184</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_anisole"> | |
| 7 | <formula concise=" C 7 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3"/> | |
| 9 | <name convention="IUPAC">Anisole</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.765656" y3="1.337623" z3="-0.035239"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.060655" y3="0.840914" z3="-0.024547"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.290438" y3="-0.532767" z3="0.006607"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.218441" y3="-1.415434" z3="0.026783"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.089794" y3="-0.941451" z3="0.016681"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.313101" y3="0.438382" z3="-0.014034"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.586073" y3="2.418415" z3="-0.059945"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.907602" y3="1.534758" z3="-0.040448"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.315873" y3="-0.915293" z3="0.015234"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.399731" y3="-2.495032" z3="0.050965"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.921077" y3="-1.654931" z3="0.032764"/> | |
| 22 | <atom id="a12" elementType="O" x3="-1.551933" y3="1.049122" z3="-0.027907"/> | |
| 23 | <atom id="a13" elementType="C" x3="-2.684881" y3="0.217693" z3="0.007234"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.748338" y3="-0.437370" z3="-0.869417"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.504680" y3="0.940978" z3="-0.006037"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.730663" y3="-0.385607" z3="0.921306"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a6 a1" order="1"/> | |
| 35 | <bond atomRefs2="a1 a7" order="1"/> | |
| 36 | <bond atomRefs2="a2 a8" order="1"/> | |
| 37 | <bond atomRefs2="a3 a9" order="1"/> | |
| 38 | <bond atomRefs2="a4 a10" order="1"/> | |
| 39 | <bond atomRefs2="a5 a11" order="1"/> | |
| 40 | <bond atomRefs2="a6 a12" order="1"/> | |
| 41 | <bond atomRefs2="a12 a13" order="1"/> | |
| 42 | <bond atomRefs2="a13 a14" order="1"/> | |
| 43 | <bond atomRefs2="a13 a15" order="1"/> | |
| 44 | <bond atomRefs2="a13 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">108.1378</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">108.0575149</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-37</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">154</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzaldehyde"> | |
| 7 | <formula concise=" C 7 H 6 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H"/> | |
| 9 | <name convention="IUPAC">Benzaldehyde</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.012007" y3="1.228241" z3="-0.006582"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.366600" y3="1.042867" z3="-0.010126"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.898359" y3="-0.241940" z3="-0.004941"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.050898" y3="-1.346339" z3="0.003802"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.326370" y3="-1.165865" z3="0.007372"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.864652" y3="0.123699" z3="0.002189"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.340255" y3="0.282247" z3="0.006188"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.902337" y3="1.354211" z3="0.002210"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.033221" y3="1.911636" z3="-0.017010"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.983969" y3="-0.385976" z3="-0.007750"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.470069" y3="-2.357976" z3="0.007880"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.992517" y3="-2.036946" z3="0.014262"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.932050" y3="-0.649104" z3="0.013174"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.432930" y3="2.241247" z3="-0.010669"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="2"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="2"/> | |
| 30 | <bond atomRefs2="a4 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="2"/> | |
| 32 | <bond atomRefs2="a6 a1" order="1"/> | |
| 33 | <bond atomRefs2="a6 a7" order="1"/> | |
| 34 | <bond atomRefs2="a8 a7" order="2"/> | |
| 35 | <bond atomRefs2="a2 a9" order="1"/> | |
| 36 | <bond atomRefs2="a3 a10" order="1"/> | |
| 37 | <bond atomRefs2="a4 a11" order="1"/> | |
| 38 | <bond atomRefs2="a5 a12" order="1"/> | |
| 39 | <bond atomRefs2="a7 a13" order="1"/> | |
| 40 | <bond atomRefs2="a1 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">106.1219</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">106.0418648</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-26</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">179</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzamide"> | |
| 7 | <formula concise=" C 7 H 7 N 1 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)"/> | |
| 9 | <name convention="IUPAC">Benzamide</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.371976" y3="1.047235" z3="1.032238"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.195984" y3="0.791207" z3="-0.058425"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.694484" y3="0.148179" z3="-1.184596"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.358861" y3="-0.241688" z3="-1.229243"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.463259" y3="0.023500" z3="-0.134362"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.039798" y3="0.659722" z3="0.999466"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.915534" y3="-0.302571" z3="-0.155900"/> | |
| 18 | <atom id="a8" elementType="N" x3="-2.290528" y3="-1.548267" z3="0.365717"/> | |
| 19 | <atom id="a9" elementType="O" x3="-2.783979" y3="0.416475" z3="-0.634369"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.760067" y3="1.565303" z3="1.914813"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.240381" y3="1.110578" z3="-0.030367"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.349688" y3="-0.042440" z3="-2.041574"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.036530" y3="-0.740348" z3="-2.122320"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.622195" y3="0.868083" z3="1.847671"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.645537" y3="-1.982057" z3="0.981214"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.253676" y3="-1.772909" z3="0.450038"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a6 a1" order="1"/> | |
| 35 | <bond atomRefs2="a5 a7" order="1"/> | |
| 36 | <bond atomRefs2="a7 a8" order="1"/> | |
| 37 | <bond atomRefs2="a7 a9" order="2"/> | |
| 38 | <bond atomRefs2="a1 a10" order="1"/> | |
| 39 | <bond atomRefs2="a2 a11" order="1"/> | |
| 40 | <bond atomRefs2="a3 a12" order="1"/> | |
| 41 | <bond atomRefs2="a4 a13" order="1"/> | |
| 42 | <bond atomRefs2="a6 a14" order="1"/> | |
| 43 | <bond atomRefs2="a8 a15" order="1"/> | |
| 44 | <bond atomRefs2="a8 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">121.1366</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">121.0527638</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">128</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">289</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzene-1_2-diamine"> | |
| 7 | <formula concise=" C 6 H 8 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2"/> | |
| 9 | <name convention="IUPAC">Benzene-1,2-diamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.265077" y3="0.854173" z3="0.350730"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.114217" y3="0.854468" z3="0.105622"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.766001" y3="-0.365508" z3="-0.181444"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.015415" y3="-1.546647" z3="-0.243122"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.352201" y3="-1.525512" z3="-0.007622"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.990224" y3="-0.327913" z3="0.296022"/> | |
| 17 | <atom id="a7" elementType="N" x3="-0.864800" y3="2.069824" z3="0.248884"/> | |
| 18 | <atom id="a8" elementType="N" x3="-2.163486" y3="-0.389733" z3="-0.509848"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.786192" y3="1.790201" z3="0.587158"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.502723" y3="-2.501442" z3="-0.476578"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.927807" y3="-2.455213" z3="-0.058096"/> | |
| 22 | <atom id="a12" elementType="H" x3="3.067560" y3="-0.315495" z3="0.489688"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.508273" y3="2.185860" z3="-0.503738"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.256138" y3="2.857413" z3="0.305715"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.695614" y3="0.142113" z3="0.144341"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.502393" y3="-1.326587" z3="-0.547712"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a6 a1" order="1"/> | |
| 35 | <bond atomRefs2="a2 a7" order="1"/> | |
| 36 | <bond atomRefs2="a3 a8" order="1"/> | |
| 37 | <bond atomRefs2="a1 a9" order="1"/> | |
| 38 | <bond atomRefs2="a4 a10" order="1"/> | |
| 39 | <bond atomRefs2="a5 a11" order="1"/> | |
| 40 | <bond atomRefs2="a6 a12" order="1"/> | |
| 41 | <bond atomRefs2="a7 a13" order="1"/> | |
| 42 | <bond atomRefs2="a7 a14" order="1"/> | |
| 43 | <bond atomRefs2="a8 a15" order="1"/> | |
| 44 | <bond atomRefs2="a8 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">108.1411</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">108.0687483</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">102</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">257</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzene-1_2-diol"> | |
| 7 | <formula concise=" C 6 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H"/> | |
| 9 | <name convention="IUPAC">Benzene-1,2-diol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.195259" y3="1.218953" z3="-0.104198"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.708350" y3="-0.061258" z3="0.054335"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.854868" y3="-1.155572" z3="0.153991"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.529517" y3="-0.968067" z3="0.094559"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.052761" y3="0.337245" z3="-0.067079"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.179452" y3="1.424865" z3="-0.165548"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.423434" y3="-2.000080" z3="0.186117"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.873459" y3="2.074737" z3="-0.181888"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.791121" y3="-0.215035" z3="0.101712"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.274019" y3="-2.160921" z3="0.278818"/> | |
| 21 | <atom id="a11" elementType="O" x3="-2.413725" y3="0.470354" z3="-0.119593"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.923284" y3="-2.800305" z3="0.289740"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.570662" y3="2.441292" z3="-0.291105"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.604241" y3="1.393793" z3="-0.229862"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="2"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="2"/> | |
| 30 | <bond atomRefs2="a4 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="2"/> | |
| 32 | <bond atomRefs2="a6 a1" order="1"/> | |
| 33 | <bond atomRefs2="a4 a7" order="1"/> | |
| 34 | <bond atomRefs2="a1 a8" order="1"/> | |
| 35 | <bond atomRefs2="a2 a9" order="1"/> | |
| 36 | <bond atomRefs2="a3 a10" order="1"/> | |
| 37 | <bond atomRefs2="a5 a11" order="1"/> | |
| 38 | <bond atomRefs2="a7 a12" order="1"/> | |
| 39 | <bond atomRefs2="a6 a13" order="1"/> | |
| 40 | <bond atomRefs2="a11 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">110.1106</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">110.0367794</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">103</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">245</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzene-1_3-diamine"> | |
| 7 | <formula concise=" C 6 H 8 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2"/> | |
| 9 | <name convention="IUPAC">Benzene-1,3-diamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.886772" y3="0.826834" z3="0.270795"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.511553" y3="0.815537" z3="0.206100"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.179209" y3="-0.384638" z3="-0.064596"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.451137" y3="-1.562609" z3="-0.285122"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.935510" y3="-1.533595" z3="-0.222767"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.612488" y3="-0.352525" z3="0.050034"/> | |
| 17 | <atom id="a7" elementType="N" x3="-2.607310" y3="-0.428074" z3="-0.022987"/> | |
| 18 | <atom id="a8" elementType="N" x3="1.570523" y3="2.021864" z3="0.655060"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.964551" y3="-2.506560" z3="-0.500649"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.503012" y3="-2.455003" z3="-0.391212"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.707490" y3="-0.353333" z3="0.095813"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.969804" y3="-1.160577" z3="-0.591777"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.010965" y3="0.448918" z3="-0.266910"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.080978" y3="1.738484" z3="0.378574"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.061764" y3="2.837796" z3="0.396208"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.497949" y3="2.047481" z3="0.293437"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a6 a1" order="1"/> | |
| 35 | <bond atomRefs2="a3 a7" order="1"/> | |
| 36 | <bond atomRefs2="a1 a8" order="1"/> | |
| 37 | <bond atomRefs2="a4 a9" order="1"/> | |
| 38 | <bond atomRefs2="a5 a10" order="1"/> | |
| 39 | <bond atomRefs2="a6 a11" order="1"/> | |
| 40 | <bond atomRefs2="a7 a12" order="1"/> | |
| 41 | <bond atomRefs2="a7 a13" order="1"/> | |
| 42 | <bond atomRefs2="a2 a14" order="1"/> | |
| 43 | <bond atomRefs2="a8 a15" order="1"/> | |
| 44 | <bond atomRefs2="a8 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">108.1411</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">108.0687483</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">63</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">283</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzene-1_3-diol"> | |
| 7 | <formula concise=" C 6 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H"/> | |
| 9 | <name convention="IUPAC">Benzene-1,3-diol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.109609" y3="1.119226" z3="-0.064127"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.615603" y3="-0.152887" z3="0.163179"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.771908" y3="-1.255098" z3="0.248109"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.609542" y3="-1.070659" z3="0.101019"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.153377" y3="0.198696" z3="-0.129268"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.276148" y3="1.286031" z3="-0.209268"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.706162" y3="2.564180" z3="-0.431214"/> | |
| 18 | <atom id="a8" elementType="O" x3="-1.507469" y3="-2.099437" z3="0.170790"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.780489" y3="1.982722" z3="-0.129834"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.695816" y3="-0.291858" z3="0.277592"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.190502" y3="-2.251500" z3="0.427956"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.236983" y3="0.324687" z3="-0.242048"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.651947" y3="2.545941" z3="-0.510629"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.022299" y3="-2.900043" z3="0.327744"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="2"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="2"/> | |
| 30 | <bond atomRefs2="a4 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="2"/> | |
| 32 | <bond atomRefs2="a6 a1" order="1"/> | |
| 33 | <bond atomRefs2="a6 a7" order="1"/> | |
| 34 | <bond atomRefs2="a4 a8" order="1"/> | |
| 35 | <bond atomRefs2="a1 a9" order="1"/> | |
| 36 | <bond atomRefs2="a2 a10" order="1"/> | |
| 37 | <bond atomRefs2="a3 a11" order="1"/> | |
| 38 | <bond atomRefs2="a5 a12" order="1"/> | |
| 39 | <bond atomRefs2="a7 a13" order="1"/> | |
| 40 | <bond atomRefs2="a8 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">110.1106</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">110.0367794</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">110</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">281</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzene-1_4-diamine"> | |
| 7 | <formula concise=" C 6 H 8 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2"/> | |
| 9 | <name convention="IUPAC">Benzene-1,4-diamine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.643422" y3="1.144455" z3="0.477866"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.731981" y3="1.151120" z3="0.301677"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.393969" y3="-0.010453" z3="-0.118326"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.658011" y3="-1.177154" z3="-0.364866"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.717478" y3="-1.183761" z3="-0.189292"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.378779" y3="-0.023764" z3="0.236249"/> | |
| 17 | <atom id="a7" elementType="N" x3="-2.824189" y3="-0.033734" z3="-0.196209"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.160922" y3="-2.094206" z3="-0.694396"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.278469" y3="-2.105693" z3="-0.383518"/> | |
| 20 | <atom id="a10" elementType="N" x3="2.782440" y3="-0.060618" z3="0.520539"/> | |
| 21 | <atom id="a11" elementType="H" x3="-3.139448" y3="-0.707684" z3="-0.858386"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.190022" y3="0.868295" z3="-0.407520"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.293606" y3="2.072351" z3="0.497812"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.145983" y3="2.060402" z3="0.810969"/> | |
| 25 | <atom id="a15" elementType="H" x3="3.197688" y3="0.837969" z3="0.410016"/> | |
| 26 | <atom id="a16" elementType="H" x3="3.247890" y3="-0.737525" z3="-0.042615"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a6 a1" order="1"/> | |
| 35 | <bond atomRefs2="a3 a7" order="1"/> | |
| 36 | <bond atomRefs2="a4 a8" order="1"/> | |
| 37 | <bond atomRefs2="a5 a9" order="1"/> | |
| 38 | <bond atomRefs2="a6 a10" order="1"/> | |
| 39 | <bond atomRefs2="a7 a11" order="1"/> | |
| 40 | <bond atomRefs2="a7 a12" order="1"/> | |
| 41 | <bond atomRefs2="a2 a13" order="1"/> | |
| 42 | <bond atomRefs2="a1 a14" order="1"/> | |
| 43 | <bond atomRefs2="a10 a15" order="1"/> | |
| 44 | <bond atomRefs2="a10 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">108.1411</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">108.0687483</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">140</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">267</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzene-1_4-diol"> | |
| 7 | <formula concise=" C 6 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H"/> | |
| 9 | <name convention="IUPAC">Benzene-1,4-diol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.856542" y3="1.109218" z3="-0.095390"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.384689" y3="-0.147706" z3="0.163149"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.527729" y3="-1.252551" z3="0.257790"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.856471" y3="-1.109051" z3="0.095533"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.384682" y3="0.147736" z3="-0.163066"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.527618" y3="1.252647" z3="-0.257822"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.974271" y3="2.524067" z3="-0.510941"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.516137" y3="1.980922" z3="-0.171802"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.467076" y3="-0.264741" z3="0.290944"/> | |
| 20 | <atom id="a10" elementType="O" x3="0.974123" y3="-2.524243" z3="0.510222"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.467070" y3="0.264719" z3="-0.290829"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.918314" y3="2.486039" z3="-0.598964"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.515950" y3="-1.980797" z3="0.171871"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.918081" y3="-2.486258" z3="0.599305"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="2"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="2"/> | |
| 30 | <bond atomRefs2="a4 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="2"/> | |
| 32 | <bond atomRefs2="a6 a1" order="1"/> | |
| 33 | <bond atomRefs2="a6 a7" order="1"/> | |
| 34 | <bond atomRefs2="a1 a8" order="1"/> | |
| 35 | <bond atomRefs2="a2 a9" order="1"/> | |
| 36 | <bond atomRefs2="a3 a10" order="1"/> | |
| 37 | <bond atomRefs2="a5 a11" order="1"/> | |
| 38 | <bond atomRefs2="a7 a12" order="1"/> | |
| 39 | <bond atomRefs2="a4 a13" order="1"/> | |
| 40 | <bond atomRefs2="a10 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">110.1106</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">110.0367794</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">172</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">286</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzene"> | |
| 7 | <formula concise=" C 6 H 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6/c1-2-4-6-5-3-1/h1-6H"/> | |
| 9 | <name convention="IUPAC">Benzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.219426" y3="-0.165162" z3="2.159956"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.682484" y3="-0.092393" z3="1.208751"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.707439" y3="-0.035189" z3="1.197316"/> | |
| 14 | <atom id="a4" elementType="H" x3="-1.264364" y3="-0.062972" z3="2.139353"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.389823" y3="0.057217" z3="-0.011432"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.483564" y3="0.102143" z3="-0.020444"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.682419" y3="0.092478" z3="-1.208755"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.219402" y3="0.165195" z3="-2.159900"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.707479" y3="0.035227" z3="-1.197298"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.264130" y3="0.062848" z3="-2.139458"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.389894" y3="-0.057174" z3="0.011426"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.483597" y3="-0.102217" z3="0.020489"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="2"/> | |
| 27 | <bond atomRefs2="a2 a11" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a3 a5" order="1"/> | |
| 30 | <bond atomRefs2="a5 a6" order="1"/> | |
| 31 | <bond atomRefs2="a5 a7" order="2"/> | |
| 32 | <bond atomRefs2="a7 a8" order="1"/> | |
| 33 | <bond atomRefs2="a7 a9" order="1"/> | |
| 34 | <bond atomRefs2="a9 a10" order="1"/> | |
| 35 | <bond atomRefs2="a9 a11" order="2"/> | |
| 36 | <bond atomRefs2="a11 a12" order="1"/> | |
| 37 | </bondArray> | |
| 38 | <propertyList> | |
| 39 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">78.1118</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">78.0469502</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:mp" title="Melting point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">5</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:bp" title="Boiling point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">80</scalar> | |
| 50 | </property> | |
| 51 | </propertyList> | |
| 52 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzoic_acid"> | |
| 7 | <formula concise=" C 7 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)"/> | |
| 9 | <name convention="IUPAC">Benzoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.008291" y3="-0.151938" z3="2.593786"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.357337" y3="-0.111673" z3="1.714017"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.024475" y3="-0.080989" z3="1.872210"/> | |
| 14 | <atom id="a4" elementType="H" x3="-0.461005" y3="-0.098545" z3="2.876471"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.855990" y3="-0.027457" z3="0.759148"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.943647" y3="-0.002536" z3="0.893891"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.299640" y3="-0.006162" z3="-0.522110"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.152667" y3="0.043050" z3="-1.731681"/> | |
| 19 | <atom id="a9" elementType="O" x3="-0.869028" y3="-0.272727" z3="-2.875428"/> | |
| 20 | <atom id="a10" elementType="O" x3="-2.416265" y3="0.504448" z3="-1.563356"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.868693" y3="0.491958" z3="-2.401260"/> | |
| 22 | <atom id="a12" elementType="C" x3="1.088590" y3="-0.042187" z3="-0.680440"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.525540" y3="-0.034235" z3="-1.686736"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.912029" y3="-0.092487" z3="0.438457"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.999623" y3="-0.118520" z3="0.313032"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="2"/> | |
| 30 | <bond atomRefs2="a2 a14" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a3 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="1"/> | |
| 34 | <bond atomRefs2="a5 a7" order="2"/> | |
| 35 | <bond atomRefs2="a7 a8" order="1"/> | |
| 36 | <bond atomRefs2="a7 a12" order="1"/> | |
| 37 | <bond atomRefs2="a8 a9" order="2"/> | |
| 38 | <bond atomRefs2="a8 a10" order="1"/> | |
| 39 | <bond atomRefs2="a10 a11" order="1"/> | |
| 40 | <bond atomRefs2="a12 a13" order="1"/> | |
| 41 | <bond atomRefs2="a12 a14" order="2"/> | |
| 42 | <bond atomRefs2="a14 a15" order="1"/> | |
| 43 | </bondArray> | |
| 44 | <propertyList> | |
| 45 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1213</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0367794</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:mp" title="Melting point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">123</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:bp" title="Boiling point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">249</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzonitrile"> | |
| 7 | <formula concise=" C 7 H 5 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H"/> | |
| 9 | <name convention="IUPAC">Benzonitrile</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.383581" y3="0.769547" z3="-0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.119422" y3="-0.595419" z3="-0.000008"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.206831" y3="-1.036693" z3="0.000012"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.262202" y3="-0.120222" z3="0.000006"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.982184" y3="1.241568" z3="-0.000004"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.336475" y3="1.686027" z3="-0.000001"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.485765" y3="-2.433967" z3="0.000014"/> | |
| 18 | <atom id="a8" elementType="N" x3="-0.712781" y3="-3.571284" z3="-0.000016"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.420175" y3="1.122839" z3="0.000001"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.943445" y3="-1.317514" z3="-0.000005"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.300321" y3="-0.470509" z3="0.000004"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.803847" y3="1.965570" z3="-0.000006"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.550832" y3="2.760058" z3="0.000004"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="2"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="2"/> | |
| 29 | <bond atomRefs2="a4 a5" order="1"/> | |
| 30 | <bond atomRefs2="a1 a6" order="1"/> | |
| 31 | <bond atomRefs2="a6 a5" order="2"/> | |
| 32 | <bond atomRefs2="a3 a7" order="1"/> | |
| 33 | <bond atomRefs2="a7 a8" order="3"/> | |
| 34 | <bond atomRefs2="a1 a9" order="1"/> | |
| 35 | <bond atomRefs2="a2 a10" order="1"/> | |
| 36 | <bond atomRefs2="a4 a11" order="1"/> | |
| 37 | <bond atomRefs2="a5 a12" order="1"/> | |
| 38 | <bond atomRefs2="a6 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">103.1213</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">103.0421992</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-13</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">190</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzoyl_chloride"> | |
| 7 | <formula concise=" C 7 H 5 O 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H"/> | |
| 9 | <name convention="IUPAC">Benzoyl chloride</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.356753" y3="1.204242" z3="-0.000004"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.631367" y3="0.650208" z3="0.000001"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.792915" y3="-0.731391" z3="-0.000001"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.675922" y3="-1.560851" z3="0.000001"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.601541" y3="-1.013942" z3="-0.000003"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.768845" y3="0.373217" z3="0.000009"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.235076" y3="2.294734" z3="0.000000"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.509485" y3="1.305005" z3="-0.000000"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.798308" y3="-1.166084" z3="0.000000"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.801406" y3="-2.648928" z3="-0.000000"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.477199" y3="-1.676245" z3="0.000000"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.113903" y3="0.983614" z3="0.000008"/> | |
| 23 | <atom id="a13" elementType="Cl" x3="-3.468775" y3="-0.174336" z3="-0.000000"/> | |
| 24 | <atom id="a14" elementType="O" x3="-2.370968" y3="2.160758" z3="-0.000011"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="2"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="2"/> | |
| 30 | <bond atomRefs2="a4 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="2"/> | |
| 32 | <bond atomRefs2="a6 a1" order="1"/> | |
| 33 | <bond atomRefs2="a1 a7" order="1"/> | |
| 34 | <bond atomRefs2="a2 a8" order="1"/> | |
| 35 | <bond atomRefs2="a3 a9" order="1"/> | |
| 36 | <bond atomRefs2="a4 a10" order="1"/> | |
| 37 | <bond atomRefs2="a5 a11" order="1"/> | |
| 38 | <bond atomRefs2="a6 a12" order="1"/> | |
| 39 | <bond atomRefs2="a12 a13" order="1"/> | |
| 40 | <bond atomRefs2="a12 a14" order="2"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">140.5670</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">140.0028925</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-1</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">198</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_bromobenzene"> | |
| 7 | <formula concise=" C 6 H 5 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H"/> | |
| 9 | <name convention="IUPAC">Bromobenzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.157113" y3="1.364132" z3="0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.141032" y3="0.858988" z3="0.000000"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.351497" y3="-0.518038" z3="0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.274592" y3="-1.401527" z3="0.000000"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.028631" y3="-0.909548" z3="0.000000"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.200765" y3="0.460294" z3="0.000000"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.357514" y3="2.440022" z3="0.000000"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.994296" y3="1.544947" z3="0.000000"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.374039" y3="-0.910098" z3="0.000000"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.450671" y3="-2.482059" z3="0.000000"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.896776" y3="-1.575861" z3="0.000000"/> | |
| 22 | <atom id="a12" elementType="Br" x3="-2.945327" y3="1.128748" z3="0.000000"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="2"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a3 a4" order="2"/> | |
| 28 | <bond atomRefs2="a4 a5" order="1"/> | |
| 29 | <bond atomRefs2="a5 a6" order="2"/> | |
| 30 | <bond atomRefs2="a6 a1" order="1"/> | |
| 31 | <bond atomRefs2="a1 a7" order="1"/> | |
| 32 | <bond atomRefs2="a2 a8" order="1"/> | |
| 33 | <bond atomRefs2="a3 a9" order="1"/> | |
| 34 | <bond atomRefs2="a4 a10" order="1"/> | |
| 35 | <bond atomRefs2="a5 a11" order="1"/> | |
| 36 | <bond atomRefs2="a6 a12" order="1"/> | |
| 37 | </bondArray> | |
| 38 | <propertyList> | |
| 39 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">157.0079</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">155.9574622</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:mp" title="Melting point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-31</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:bp" title="Boiling point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">156</scalar> | |
| 50 | </property> | |
| 51 | </propertyList> | |
| 52 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_chlorobenzene"> | |
| 7 | <formula concise=" C 6 H 5 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H"/> | |
| 9 | <name convention="IUPAC">Chlorobenzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.169343" y3="1.363035" z3="0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.126862" y3="0.859946" z3="0.000000"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.343146" y3="-0.514841" z3="0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.263390" y3="-1.392785" z3="0.000000"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.037001" y3="-0.900580" z3="0.000000"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.243609" y3="0.476713" z3="0.000000"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.351008" y3="2.443119" z3="0.000000"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.978154" y3="1.548584" z3="0.000000"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.365467" y3="-0.906824" z3="0.000000"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.436227" y3="-2.473988" z3="0.000000"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.894016" y3="-1.582533" z3="0.000000"/> | |
| 22 | <atom id="a12" elementType="Cl" x3="-2.818268" y3="1.080154" z3="0.000000"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="2"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a3 a4" order="2"/> | |
| 28 | <bond atomRefs2="a4 a5" order="1"/> | |
| 29 | <bond atomRefs2="a5 a6" order="2"/> | |
| 30 | <bond atomRefs2="a6 a1" order="1"/> | |
| 31 | <bond atomRefs2="a1 a7" order="1"/> | |
| 32 | <bond atomRefs2="a2 a8" order="1"/> | |
| 33 | <bond atomRefs2="a3 a9" order="1"/> | |
| 34 | <bond atomRefs2="a4 a10" order="1"/> | |
| 35 | <bond atomRefs2="a5 a11" order="1"/> | |
| 36 | <bond atomRefs2="a6 a12" order="1"/> | |
| 37 | </bondArray> | |
| 38 | <propertyList> | |
| 39 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.5569</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.0079778</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:mp" title="Melting point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-45</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:bp" title="Boiling point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">132</scalar> | |
| 50 | </property> | |
| 51 | </propertyList> | |
| 52 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethoxybenzene"> | |
| 7 | <formula concise=" C 8 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3"/> | |
| 9 | <name convention="IUPAC">Ethoxybenzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.475530" y3="1.326622" z3="0.127470"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.095115" y3="1.456825" z3="0.128248"/> | |
| 13 | <atom id="a3" elementType="C" x3="3.066829" y3="0.068992" z3="0.028173"/> | |
| 14 | <atom id="a4" elementType="C" x3="2.271656" y3="-1.064897" z3="-0.070965"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.883865" y3="-0.960448" z3="-0.072375"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.296098" y3="0.304659" z3="0.027631"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.055773" y3="0.566948" z3="0.039697"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.935150" y3="-0.548029" z3="-0.059606"/> | |
| 19 | <atom id="a9" elementType="C" x3="-3.344273" y3="0.013516" z3="-0.023537"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.104441" y3="2.219599" z3="0.205594"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.631632" y3="2.446902" z3="0.206518"/> | |
| 22 | <atom id="a12" elementType="H" x3="4.157298" y3="-0.023863" z3="0.028415"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.736492" y3="-2.053287" z3="-0.148966"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.279194" y3="-1.870421" z3="-0.151665"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.760182" y3="-1.247564" z3="0.780614"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.746875" y3="-1.099226" z3="-1.001215"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.533986" y3="0.703719" z3="-0.856092"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.546007" y3="0.561071" z3="0.906543"/> | |
| 29 | <atom id="a19" elementType="H" x3="-4.075902" y3="-0.801117" z3="-0.094484"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="2"/> | |
| 33 | <bond atomRefs2="a1 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="2"/> | |
| 37 | <bond atomRefs2="a6 a2" order="1"/> | |
| 38 | <bond atomRefs2="a6 a7" order="1"/> | |
| 39 | <bond atomRefs2="a7 a8" order="1"/> | |
| 40 | <bond atomRefs2="a8 a9" order="1"/> | |
| 41 | <bond atomRefs2="a1 a10" order="1"/> | |
| 42 | <bond atomRefs2="a2 a11" order="1"/> | |
| 43 | <bond atomRefs2="a3 a12" order="1"/> | |
| 44 | <bond atomRefs2="a4 a13" order="1"/> | |
| 45 | <bond atomRefs2="a5 a14" order="1"/> | |
| 46 | <bond atomRefs2="a8 a15" order="1"/> | |
| 47 | <bond atomRefs2="a8 a16" order="1"/> | |
| 48 | <bond atomRefs2="a9 a17" order="1"/> | |
| 49 | <bond atomRefs2="a9 a18" order="1"/> | |
| 50 | <bond atomRefs2="a9 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1644</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0731649</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:mp" title="Melting point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-29</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">170</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Aromatics</title> | |
| 4 | <title xml:lang="de">Aromate</title> | |
| 5 | <title xml:lang="es">Aromáticos</title> | |
| 6 | <title xml:lang="fr">Aromatiques</title> | |
| 7 | <title xml:lang="nl">Aromaten</title> | |
| 8 | <title xml:lang="tw">Aromatics 芳香族</title> | |
| 9 | <entry id="CS_aniline"> | |
| 10 | <name xml:lang="en">Aniline</name> | |
| 11 | <name xml:lang="de">Anilin</name> | |
| 12 | <name xml:lang="fr">Aniline</name> | |
| 13 | <name xml:lang="tw">Aniline 苯胺</name> | |
| 14 | <filename>aniline</filename> | |
| 15 | <authors>Jerome Pansanel</authors> | |
| 16 | <date>2006-05-10</date> | |
| 17 | </entry> | |
| 18 | <entry id="CS_benzene"> | |
| 19 | <name xml:lang="en">Benzene</name> | |
| 20 | <name xml:lang="de">Benzol</name> | |
| 21 | <name xml:lang="fr">Benzène</name> | |
| 22 | <name xml:lang="tw">Benzene 苯</name> | |
| 23 | <filename>benzene</filename> | |
| 24 | <authors>Jerome Pansanel</authors> | |
| 25 | <date>2006-05-10</date> | |
| 26 | </entry> | |
| 27 | <entry id="CS_benzoic_acid"> | |
| 28 | <name xml:lang="en">Benzoic acid</name> | |
| 29 | <name xml:lang="de">Benzoesäure</name> | |
| 30 | <name xml:lang="fr">Acide benzoïque</name> | |
| 31 | <name xml:lang="tw">Benzoic acid 苯甲酸</name> | |
| 32 | <filename>benzoic_acid</filename> | |
| 33 | <authors>Jerome Pansanel</authors> | |
| 34 | <date>2006-05-10</date> | |
| 35 | </entry> | |
| 36 | <entry id="CS_phenol"> | |
| 37 | <name xml:lang="en">Phenol</name> | |
| 38 | <name xml:lang="fr">Phénol</name> | |
| 39 | <name xml:lang="tw">Phenol 酚</name> | |
| 40 | <filename>phenol</filename> | |
| 41 | <authors>Jerome Pansanel</authors> | |
| 42 | <date>2006-05-10</date> | |
| 43 | </entry> | |
| 44 | <entry id="CS_phenylmethanol"> | |
| 45 | <name xml:lang="en">Phenylmethanol</name> | |
| 46 | <name xml:lang="fr">Phénylméthanol</name> | |
| 47 | <name xml:lang="tw">Phenylmethanol 苯甲醇</name> | |
| 48 | <filename>phenylmethanol</filename> | |
| 49 | <synonym xml:lang="en">Benzyl alcohol</synonym> | |
| 50 | <synonym xml:lang="fr">Alcool benzylique</synonym> | |
| 51 | <synonym xml:lang="tw">Benzyl alcohol 芐醇/苯甲醇</synonym> | |
| 52 | <authors>Jerome Pansanel</authors> | |
| 53 | <date>2006-05-10</date> | |
| 54 | </entry> | |
| 55 | <entry id="CS_toluene"> | |
| 56 | <name xml:lang="en">Toluene</name> | |
| 57 | <name xml:lang="de">Toluol</name> | |
| 58 | <name xml:lang="fr">Toluène</name> | |
| 59 | <name xml:lang="tw">Toluene 甲苯</name> | |
| 60 | <filename>toluene</filename> | |
| 61 | <authors>Jerome Pansanel</authors> | |
| 62 | <date>2006-05-11</date> | |
| 63 | </entry> | |
| 64 | <entry id="CS_1_2-xylene"> | |
| 65 | <name xml:lang="en">1,2-Xylene</name> | |
| 66 | <name xml:lang="de">1,2-Xylol</name> | |
| 67 | <name xml:lang="fr">1,2-Xylène</name> | |
| 68 | <name xml:lang="tw">1,2-Xylene 1,2-二甲苯</name> | |
| 69 | <filename>1_2-xylene</filename> | |
| 70 | <synonym xml:lang="en">o-Xylene</synonym> | |
| 71 | <synonym xml:lang="de">o-Xylol</synonym> | |
| 72 | <synonym xml:lang="fr">o-Xylène</synonym> | |
| 73 | <synonym xml:lang="tw">鄰二甲苯</synonym> | |
| 74 | <authors>Jerome Pansanel</authors> | |
| 75 | <date>2006-05-11</date> | |
| 76 | </entry> | |
| 77 | <entry id="CS_1_3-xylene"> | |
| 78 | <name xml:lang="en">1,3-Xylene</name> | |
| 79 | <name xml:lang="de">1,3-Xylol</name> | |
| 80 | <name xml:lang="fr">1,3-Xylène</name> | |
| 81 | <name xml:lang="tw">1,3-Xylene 1,3-二甲苯</name> | |
| 82 | <filename>1_3-xylene</filename> | |
| 83 | <synonym xml:lang="en">m-Xylene</synonym> | |
| 84 | <synonym xml:lang="de">m-Xylol</synonym> | |
| 85 | <synonym xml:lang="fr">m-Xylène</synonym> | |
| 86 | <synonym xml:lang="tw">間二甲苯</synonym> | |
| 87 | <authors>Jerome Pansanel</authors> | |
| 88 | <date>2006-05-11</date> | |
| 89 | </entry> | |
| 90 | <entry id="CS_1_4-xylene"> | |
| 91 | <name xml:lang="en">1,4-Xylene</name> | |
| 92 | <name xml:lang="de">1,4-Xylol</name> | |
| 93 | <name xml:lang="fr">1,4-Xylène</name> | |
| 94 | <name xml:lang="tw">1,4-Xylene 1,4-二甲苯</name> | |
| 95 | <filename>1_4-xylene</filename> | |
| 96 | <synonym xml:lang="en">p-Xylene</synonym> | |
| 97 | <synonym xml:lang="de">p-Xylol</synonym> | |
| 98 | <synonym xml:lang="fr">p-Xylène</synonym> | |
| 99 | <synonym xml:lang="tw">對二甲苯</synonym> | |
| 100 | <authors>Jerome Pansanel</authors> | |
| 101 | <date>2006-05-11</date> | |
| 102 | </entry> | |
| 103 | <entry id="CS_2_4_6-trimethylaniline"> | |
| 104 | <name xml:lang="en">2,4,6-Trimethylaniline</name> | |
| 105 | <name xml:lang="de">2,4,6-Trimethylanilin</name> | |
| 106 | <name xml:lang="fr">2,4,6-Triméthylaniline</name> | |
| 107 | <name xml:lang="tw">2,4,6-Trimethylaniline 2,4,6-三甲基苯胺</name> | |
| 108 | <filename>2_4_6-trimethylaniline</filename> | |
| 109 | <synonym xml:lang="en">Mesidine</synonym> | |
| 110 | <synonym xml:lang="de">Mesidin</synonym> | |
| 111 | <synonym xml:lang="fr">Mésidine</synonym> | |
| 112 | <synonym xml:lang="tw">Mesidine 米胺</synonym> | |
| 113 | <authors>Jerome Pansanel</authors> | |
| 114 | <date>2006-06-29</date> | |
| 115 | </entry> | |
| 116 | <entry id="CS_benzene-1_2-diol"> | |
| 117 | <name xml:lang="en">Benzene-1,2-diol</name> | |
| 118 | <name xml:lang="de">1,2-Dihydroxybenzol</name> | |
| 119 | <name xml:lang="fr">Benzène-1,2-diol</name> | |
| 120 | <name xml:lang="tw">Benzene-1,2-diol 1,2-苯二酚</name> | |
| 121 | <filename>benzene-1_2-diol</filename> | |
| 122 | <synonym xml:lang="en">Pyrocatechol</synonym> | |
| 123 | <synonym xml:lang="en">Catechol</synonym> | |
| 124 | <synonym xml:lang="fr">Pyrocatéchol</synonym> | |
| 125 | <synonym xml:lang="fr">Catéchol</synonym> | |
| 126 | <synonym xml:lang="tw">Pyrocatechol鄰苯二酚/焦兒茶酚</synonym> | |
| 127 | <synonym xml:lang="tw">Catechol 兒茶酚</synonym> | |
| 128 | <authors>Jerome Pansanel</authors> | |
| 129 | <date>2006-06-29</date> | |
| 130 | </entry> | |
| 131 | <entry id="CS_benzene-1_3-diol"> | |
| 132 | <name xml:lang="en">Benzene-1,3-diol</name> | |
| 133 | <name xml:lang="de">1,3-Dihydroxybenzol</name> | |
| 134 | <name xml:lang="fr">Benzène-1,3-diol</name> | |
| 135 | <name xml:lang="tw">Benzene-1,3-diol 1,3-苯二酚</name> | |
| 136 | <filename>benzene-1_3-diol</filename> | |
| 137 | <synonym xml:lang="en">Resorcinol</synonym> | |
| 138 | <synonym xml:lang="fr">Résorcinol</synonym> | |
| 139 | <synonym xml:lang="tw">Resorcinol 間苯二酚/樹脂酚</synonym> | |
| 140 | <authors>Jerome Pansanel</authors> | |
| 141 | <date>2006-06-29</date> | |
| 142 | </entry> | |
| 143 | <entry id="CS_benzene-1_4-diol"> | |
| 144 | <name xml:lang="en">Benzene-1,4-diol</name> | |
| 145 | <name xml:lang="de">1,4-Dihydroxybenzol</name> | |
| 146 | <name xml:lang="fr">Benzène-1,4-diol</name> | |
| 147 | <name xml:lang="tw">Benzene-1,4-diol 1,4-苯二酚</name> | |
| 148 | <filename>benzene-1_4-diol</filename> | |
| 149 | <synonym xml:lang="en">Hydroquinone</synonym> | |
| 150 | <synonym xml:lang="fr">Hydroquinone</synonym> | |
| 151 | <synonym xml:lang="tw">Hydroquinone 間苯二酚/氫醌</synonym> | |
| 152 | <authors>Jerome Pansanel</authors> | |
| 153 | <date>2006-06-29</date> | |
| 154 | </entry> | |
| 155 | <entry id="CS_1S_2R-1_2-diphenylethane-1_2-diol"> | |
| 156 | <name xml:lang="en">(1S,2R)-1,2-Diphenylethane-1,2-diol</name> | |
| 157 | <name xml:lang="de">(1S,2R)-1,2-Diphenylethan-1,2-diol</name> | |
| 158 | <name xml:lang="fr">(1S,2R)-1,2-Diphényléthane-1,2-diol</name> | |
| 159 | <name xml:lang="tw">(1S,2R)-1,2-Diphenylethane-1,2-diol (1S,2R)-1,2-二苯-1,2-乙二醇</name> | |
| 160 | <filename>1S_2R-1_2-diphenylethane-1_2-diol</filename> | |
| 161 | <synonym xml:lang="en">meso-Hydrobenzoin</synonym> | |
| 162 | <synonym xml:lang="fr">méso-Hydrobenzoïne</synonym> | |
| 163 | <synonym xml:lang="tw">meso-Hydrobenzoin 內消旋-氫化安息香/異氫化偶苯姻</synonym> | |
| 164 | <authors>Jerome Pansanel</authors> | |
| 165 | <date>2006-07-13</date> | |
| 166 | </entry> | |
| 167 | <entry id="CS_2_3-dimethylphenol"> | |
| 168 | <name xml:lang="en">2,3-Dimethylphenol</name> | |
| 169 | <name xml:lang="fr">2,3-Diméthylphénol</name> | |
| 170 | <name xml:lang="tw">2,3-Dimethylphenol 2,3-二甲基酚</name> | |
| 171 | <filename>2_3-dimethylphenol</filename> | |
| 172 | <synonym xml:lang="en">2,3-Xylenol</synonym> | |
| 173 | <synonym xml:lang="fr">2,3-Xylénol</synonym> | |
| 174 | <synonym xml:lang="tw">2,3-Xylenol 2,3-二甲基苯酚</synonym> | |
| 175 | <authors>Jerome Pansanel</authors> | |
| 176 | <date>2006-07-13</date> | |
| 177 | </entry> | |
| 178 | <entry id="CS_2_4_6-trinitrotoluene"> | |
| 179 | <name xml:lang="en">2,4,6-Trinitrotoluene</name> | |
| 180 | <name xml:lang="de">2,4,6-Trinitrotoluol</name> | |
| 181 | <name xml:lang="fr">2,4,6-Trinitrotoluène</name> | |
| 182 | <name xml:lang="tw">2,4,6-Trinitrotoluene 2,4,6-三硝基甲苯(TNT)</name> | |
| 183 | <filename>2_4_6-trinitrotoluene</filename> | |
| 184 | <authors>Jerome Pansanel</authors> | |
| 185 | <date>2006-07-13</date> | |
| 186 | </entry> | |
| 187 | <entry id="CS_2_4-diaminotoluene"> | |
| 188 | <name xml:lang="en">2,4-Diaminotoluene</name> | |
| 189 | <name xml:lang="de">2,4-Diaminotoluol</name> | |
| 190 | <name xml:lang="fr">2,4-Diaminotoluène</name> | |
| 191 | <name xml:lang="tw">2,4-Diaminotoluene 2,4-二胺基甲苯</name> | |
| 192 | <filename>2_4-diaminotoluene</filename> | |
| 193 | <authors>Jerome Pansanel</authors> | |
| 194 | <date>2006-07-13</date> | |
| 195 | </entry> | |
| 196 | <entry id="CS_2_4-dimethylphenol"> | |
| 197 | <name xml:lang="en">2,4-Dimethylphenol</name> | |
| 198 | <name xml:lang="fr">2,4-Diméthylphénol</name> | |
| 199 | <name xml:lang="tw">2,4-Dimethylphenol 2,4-二甲基酚</name> | |
| 200 | <filename>2_4-dimethylphenol</filename> | |
| 201 | <synonym xml:lang="en">2,4-Xylenol</synonym> | |
| 202 | <synonym xml:lang="fr">2,4-Xylénol</synonym> | |
| 203 | <synonym xml:lang="tw">2,4-Xylenol 2,4-二甲基苯酚</synonym> | |
| 204 | <authors>Jerome Pansanel</authors> | |
| 205 | <date>2006-07-13</date> | |
| 206 | </entry> | |
| 207 | <entry id="CS_2_5-dimethylphenol"> | |
| 208 | <name xml:lang="en">2,5-Dimethylphenol</name> | |
| 209 | <name xml:lang="fr">2,5-Diméthylphénol</name> | |
| 210 | <name xml:lang="tw">2,5-Dimethylphenol 2,5-二甲基酚</name> | |
| 211 | <filename>2_5-dimethylphenol</filename> | |
| 212 | <synonym xml:lang="en">2,5-Xylenol</synonym> | |
| 213 | <synonym xml:lang="fr">2,5-Xylénol</synonym> | |
| 214 | <synonym xml:lang="tw">2,5-Xylenol 2,5-二甲基苯酚</synonym> | |
| 215 | <authors>Jerome Pansanel</authors> | |
| 216 | <date>2006-07-13</date> | |
| 217 | </entry> | |
| 218 | <entry id="CS_2_6-diaminotoluene"> | |
| 219 | <name xml:lang="en">2,6-Diaminotoluene</name> | |
| 220 | <name xml:lang="de">2,6-Diaminotoluol</name> | |
| 221 | <name xml:lang="fr">2,6-Diaminotoluène</name> | |
| 222 | <name xml:lang="tw">2,6-Diaminotoluene 2,6-二胺基甲苯</name> | |
| 223 | <filename>2_6-diaminotoluene</filename> | |
| 224 | <authors>Jerome Pansanel</authors> | |
| 225 | <date>2006-07-13</date> | |
| 226 | </entry> | |
| 227 | <entry id="CS_2_6-dimethylphenol"> | |
| 228 | <name xml:lang="en">2,6-Dimethylphenol</name> | |
| 229 | <name xml:lang="fr">2,6-Diméthylphénol</name> | |
| 230 | <name xml:lang="tw">2,6-Dimethylphenol 2,6-二甲基酚</name> | |
| 231 | <filename>2_6-dimethylphenol</filename> | |
| 232 | <synonym xml:lang="en">2,6-Xylenol</synonym> | |
| 233 | <synonym xml:lang="fr">2,6-Xylénol</synonym> | |
| 234 | <synonym xml:lang="tw">2,6-Xylenol 2,6-二甲基苯酚</synonym> | |
| 235 | <authors>Jerome Pansanel</authors> | |
| 236 | <date>2006-07-13</date> | |
| 237 | </entry> | |
| 238 | <entry id="CS_2-hydroxybenzaldehyde"> | |
| 239 | <name xml:lang="en">2-Hydroxybenzaldehyde</name> | |
| 240 | <name xml:lang="de">2-Hydroxybenzaldehyd</name> | |
| 241 | <name xml:lang="fr">2-Hydroxybenzaldéhyde</name> | |
| 242 | <name xml:lang="tw">2-Hydroxybenzaldehyde 2-羥基苯甲醛</name> | |
| 243 | <filename>2-hydroxybenzaldehyde</filename> | |
| 244 | <synonym xml:lang="en">Salicylaldehyde</synonym> | |
| 245 | <synonym xml:lang="fr">Salicylaldéhyde</synonym> | |
| 246 | <synonym xml:lang="fr">Aldéhyde salicylique</synonym> | |
| 247 | <synonym xml:lang="tw">Salicylaldehyde 水楊醛/鄰羥基苯甲醛</synonym> | |
| 248 | <authors>Jerome Pansanel</authors> | |
| 249 | <date>2006-07-13</date> | |
| 250 | </entry> | |
| 251 | <entry id="CS_2-phenylethanol"> | |
| 252 | <name xml:lang="en">2-Phenylethanol</name> | |
| 253 | <name xml:lang="fr">2-Phényléthanol</name> | |
| 254 | <name xml:lang="tw">2-Phenylethanol 2-苯乙醇 β-苯乙醇</name> | |
| 255 | <filename>2-phenylethanol</filename> | |
| 256 | <synonym xml:lang="en">Phenethyl alcohol</synonym> | |
| 257 | <synonym xml:lang="fr">Alcool phénéthylique</synonym> | |
| 258 | <synonym xml:lang="tw">Phenethyl alcohol 2-苯基乙醇 β-苯基乙醇</synonym> | |
| 259 | <authors>Jerome Pansanel</authors> | |
| 260 | <date>2006-07-13</date> | |
| 261 | </entry> | |
| 262 | <entry id="CS_3_4-dimethylphenol"> | |
| 263 | <name xml:lang="en">3,4-Dimethylphenol</name> | |
| 264 | <name xml:lang="fr">3,4-Diméthylphénol</name> | |
| 265 | <name xml:lang="tw">3,4-Dimethylphenol 3,4-二甲基酚</name> | |
| 266 | <filename>3_4-dimethylphenol</filename> | |
| 267 | <synonym xml:lang="en">3,4-Xylenol</synonym> | |
| 268 | <synonym xml:lang="fr">3,4-Xylénol</synonym> | |
| 269 | <synonym xml:lang="tw">3,4-Xylenol 3,4-二甲基苯酚</synonym> | |
| 270 | <authors>Jerome Pansanel</authors> | |
| 271 | <date>2006-07-13</date> | |
| 272 | </entry> | |
| 273 | <entry id="CS_3_5-dimethylphenol"> | |
| 274 | <name xml:lang="en">3,5-Dimethylphenol</name> | |
| 275 | <name xml:lang="fr">3,5-Diméthylphénol</name> | |
| 276 | <name xml:lang="tw">3,5-Dimethylphenol 3,5-二甲基酚</name> | |
| 277 | <filename>3_5-dimethylphenol</filename> | |
| 278 | <synonym xml:lang="en">3,5-Xylenol</synonym> | |
| 279 | <synonym xml:lang="fr">3,5-Xylénol</synonym> | |
| 280 | <synonym xml:lang="tw">3,5-Xylenol 3,5-二甲基苯酚</synonym> | |
| 281 | <authors>Jerome Pansanel</authors> | |
| 282 | <date>2006-07-13</date> | |
| 283 | </entry> | |
| 284 | <entry id="CS_1_3_5-trimethylbenzene"> | |
| 285 | <name xml:lang="en">1,3,5-Trimethylbenzene</name> | |
| 286 | <name xml:lang="de">1,3,5-Trimethylbenzol</name> | |
| 287 | <name xml:lang="fr">1,3,5-Triméthylbenzène</name> | |
| 288 | <name xml:lang="tw">1,3,5-Trimethylbenzene 1,3,5-三甲基苯</name> | |
| 289 | <filename>1_3_5-trimethylbenzene</filename> | |
| 290 | <synonym xml:lang="en">Mesitylene</synonym> | |
| 291 | <synonym xml:lang="de">Mesitylen</synonym> | |
| 292 | <synonym xml:lang="fr">Mésitylène</synonym> | |
| 293 | <synonym xml:lang="tw">Mesitylene 均三甲苯</synonym> | |
| 294 | <authors>Jerome Pansanel</authors> | |
| 295 | <date>2006-07-13</date> | |
| 296 | </entry> | |
| 297 | <entry id="CS_4-dimethylaminobenzaldehyde"> | |
| 298 | <name xml:lang="en">4-Dimethylaminobenzaldehyde</name> | |
| 299 | <name xml:lang="fr">4-Diméthylaminobenzaldéhyde</name> | |
| 300 | <name xml:lang="tw">4-Dimethylaminobenzaldehyde 4-二甲氨基苯甲醛</name> | |
| 301 | <filename>4-dimethylaminobenzaldehyde</filename> | |
| 302 | <synonym xml:lang="en">Ehrlich's reagent</synonym> | |
| 303 | <synonym xml:lang="de">Ehrlich's Reagenz</synonym> | |
| 304 | <synonym xml:lang="fr">Réactif d'Ehrlich</synonym> | |
| 305 | <synonym xml:lang="tw">Ehrlich's reagent 埃利希試劑, 對二甲氨基苯甲醛</synonym> | |
| 306 | <authors>Jerome Pansanel</authors> | |
| 307 | <date>2006-07-13</date> | |
| 308 | </entry> | |
| 309 | <entry id="CS_benzaldehyde"> | |
| 310 | <name xml:lang="en">Benzaldehyde</name> | |
| 311 | <name xml:lang="de">Benzaldehyd</name> | |
| 312 | <name xml:lang="fr">Benzaldéhyde</name> | |
| 313 | <name xml:lang="tw">Benzaldehyde 苯甲醛/安息香醛</name> | |
| 314 | <filename>benzaldehyde</filename> | |
| 315 | <authors>Jerome Pansanel</authors> | |
| 316 | <date>2006-07-13</date> | |
| 317 | </entry> | |
| 318 | <entry id="CS_benzene-1_2-diamine"> | |
| 319 | <name xml:lang="en">Benzene-1,2-diamine</name> | |
| 320 | <name xml:lang="de">Benzene-1,2-diamin</name> | |
| 321 | <name xml:lang="fr">Benzène-1,2-diamine</name> | |
| 322 | <name xml:lang="tw">Benzene-1,2-diamine 1,2-苯二胺</name> | |
| 323 | <filename>benzene-1_2-diamine</filename> | |
| 324 | <synonym xml:lang="tw">鄰苯二胺 1,2-二氨基苯</synonym> | |
| 325 | <authors>Jerome Pansanel</authors> | |
| 326 | <date>2006-07-31</date> | |
| 327 | </entry> | |
| 328 | <entry id="CS_benzene-1_3-diamine"> | |
| 329 | <name xml:lang="en">Benzene-1,3-diamine</name> | |
| 330 | <name xml:lang="de">Benzene-1,3-diamin</name> | |
| 331 | <name xml:lang="fr">Benzène-1,3-diamine</name> | |
| 332 | <name xml:lang="tw">Benzene-1,3-diamine 1,3-苯二胺/間苯二胺/1,3-二胺基苯</name> | |
| 333 | <filename>benzene-1_3-diamine</filename> | |
| 334 | <synonym xml:lang="tw"></synonym> | |
| 335 | <authors>Jerome Pansanel</authors> | |
| 336 | <date>2006-07-31</date> | |
| 337 | </entry> | |
| 338 | <entry id="CS_benzene-1_4-diamine"> | |
| 339 | <name xml:lang="en">Benzene-1,4-diamine</name> | |
| 340 | <name xml:lang="de">Benzene-1,4-diamin</name> | |
| 341 | <name xml:lang="fr">Benzène-1,4-diamine</name> | |
| 342 | <name xml:lang="tw">Benzene-1,4-diamine 1,4-苯二胺</name> | |
| 343 | <filename>benzene-1_4-diamine</filename> | |
| 344 | <synonym xml:lang="tw">對苯二胺/1,4-二胺基苯</synonym> | |
| 345 | <authors>Jerome Pansanel</authors> | |
| 346 | <date>2006-07-31</date> | |
| 347 | </entry> | |
| 348 | <entry id="CS_ethoxybenzene"> | |
| 349 | <name xml:lang="en">Ethoxybenzene</name> | |
| 350 | <name xml:lang="de">Ethoxybenzol</name> | |
| 351 | <name xml:lang="fr">Ethoxybenzène</name> | |
| 352 | <name xml:lang="tw">Ethoxybenzene 乙氧基苯</name> | |
| 353 | <filename>ethoxybenzene</filename> | |
| 354 | <synonym xml:lang="en">Ethyl phenyl ether</synonym> | |
| 355 | <synonym xml:lang="en">Phenetole</synonym> | |
| 356 | <synonym xml:lang="fr">Éthyl phényl éther</synonym> | |
| 357 | <synonym xml:lang="fr">Phénétole</synonym> | |
| 358 | <synonym xml:lang="tw">Ethyl phenyl ether 乙基苯基醚</synonym> | |
| 359 | <synonym xml:lang="tw">Phenetole 苯乙醚</synonym> | |
| 360 | <authors>Jerome Pansanel</authors> | |
| 361 | <date>2006-07-31</date> | |
| 362 | </entry> | |
| 363 | <entry id="CS_tris_4-dimethylaminophenyl_methanol"> | |
| 364 | <name xml:lang="en">Tris(4-dimethylaminophenyl)methanol</name> | |
| 365 | <name xml:lang="fr">Tris(4-diméthylaminophényl)méthanol</name> | |
| 366 | <name xml:lang="tw">Tris(4-dimethylaminophenyl)methanol 三(4-二甲胺基苯)甲醇</name> | |
| 367 | <filename>tris_4-dimethylaminophenyl_methanol</filename> | |
| 368 | <authors>Jerome Pansanel</authors> | |
| 369 | <date>2006-10-15</date> | |
| 370 | </entry> | |
| 371 | <entry id="CS_tris_4-aminophenyl_methanol"> | |
| 372 | <name xml:lang="en">Tris(4-aminophenyl)methanol</name> | |
| 373 | <name xml:lang="fr">Tris(4-aminophényl)méthanol</name> | |
| 374 | <name xml:lang="tw">Tris(4-aminophenyl)methanol 三(4-胺基苯)甲醇</name> | |
| 375 | <filename>tris_4-aminophenyl_methanol</filename> | |
| 376 | <synonym xml:lang="en">Pararosaniline base</synonym> | |
| 377 | <synonym xml:lang="fr">Pararosaniline base</synonym> | |
| 378 | <synonym xml:lang="tw">Pararosaniline base 參(對胺苯)甲醇/副玫瑰苯胺</synonym> | |
| 379 | <authors>Jerome Pansanel</authors> | |
| 380 | <date>2006-10-15</date> | |
| 381 | </entry> | |
| 382 | <entry id="CS_triphenylmethanol"> | |
| 383 | <name xml:lang="en">Triphenylmethanol</name> | |
| 384 | <name xml:lang="fr">Triphénylméthanol</name> | |
| 385 | <name xml:lang="tw">Triphenylmethanol 三苯甲醇</name> | |
| 386 | <filename>triphenylmethanol</filename> | |
| 387 | <synonym xml:lang="en">Triphenylcarbinol</synonym> | |
| 388 | <synonym xml:lang="en">Trityl alcohol</synonym> | |
| 389 | <synonym xml:lang="fr">Triphénylcarbinol</synonym> | |
| 390 | <synonym xml:lang="fr">Alcool tritylique</synonym> | |
| 391 | <synonym xml:lang="tw">Triphenylcarbinol 三苯甲醇</synonym> | |
| 392 | <synonym xml:lang="tw">Trityl alcohol 三苯甲醇/羥基三苯基甲烷</synonym> | |
| 393 | <authors>Jerome Pansanel</authors> | |
| 394 | <date>2006-10-15</date> | |
| 395 | </entry> | |
| 396 | <entry id="CS_4_bis_4-dimethylaminophenyl_methylene-2_5-cyclohexadien-1-iminium"> | |
| 397 | <name xml:lang="en">4-[Bis(4-dimethylaminophenyl)methylene]-2,5-cyclohexadien-1-iminium</name> | |
| 398 | <name xml:lang="fr">4-[Bis(4-diméthylaminophényl)méthylène]-2,5-cyclohexadièn-1-iminium</name> | |
| 399 | <name xml:lang="tw">4-[雙(4-二甲胺基苯)次甲基]-2,5-環己烯-1-亞胺 </name> | |
| 400 | <filename>4_bis_4-dimethylaminophenyl_methylene-2_5-cyclohexadien-1-iminium</filename> | |
| 401 | <synonym xml:lang="en">Methyl Violet 2B</synonym> | |
| 402 | <synonym xml:lang="fr">Méthyl Violet 2B</synonym> | |
| 403 | <synonym xml:lang="tw">Methyl Violet 2B 甲基紫2B</synonym> | |
| 404 | <authors>Jerome Pansanel</authors> | |
| 405 | <date>2006-10-15</date> | |
| 406 | </entry> | |
| 407 | <entry id="CS_2-bromophenol"> | |
| 408 | <name xml:lang="en">2-Bromophenol</name> | |
| 409 | <name xml:lang="fr">2-Bromophénol</name> | |
| 410 | <name xml:lang="tw">2-Bromophenol 2-溴酚</name> | |
| 411 | <filename>2-bromophenol</filename> | |
| 412 | <authors>Jerome Pansanel</authors> | |
| 413 | <date>2006-11-09</date> | |
| 414 | </entry> | |
| 415 | <entry id="CS_2-chlorophenol"> | |
| 416 | <name xml:lang="en">2-Chlorophenol</name> | |
| 417 | <name xml:lang="fr">2-Chlorophénol</name> | |
| 418 | <name xml:lang="tw">2-Chlorophenol 2-氯酚</name> | |
| 419 | <filename>2-chlorophenol</filename> | |
| 420 | <authors>Jerome Pansanel</authors> | |
| 421 | <date>2006-11-09</date> | |
| 422 | </entry> | |
| 423 | <entry id="CS_2-phenylacetic_acid"> | |
| 424 | <name xml:lang="en">2-Phenylacetic acid</name> | |
| 425 | <name xml:lang="fr">Acide 2-phénylacétique</name> | |
| 426 | <name xml:lang="tw">2-Phenylacetic acid 2-苯乙酸</name> | |
| 427 | <filename>2-phenylacetic_acid</filename> | |
| 428 | <authors>Jerome Pansanel</authors> | |
| 429 | <date>2006-11-09</date> | |
| 430 | </entry> | |
| 431 | <entry id="CS_2-pyridin-2-ylpyridine"> | |
| 432 | <name xml:lang="en">2-Pyridin-2-ylpyridine</name> | |
| 433 | <name xml:lang="fr">2-Pyridin-2-ylpyridine</name> | |
| 434 | <name xml:lang="tw">2-Pyridin-2-ylpyridine 2-吡啶-2-吡咯烷</name> | |
| 435 | <filename>2-pyridin-2-ylpyridine</filename> | |
| 436 | <synonym xml:lang="en">2,2'-Bipyridine</synonym> | |
| 437 | <synonym xml:lang="fr">2,2'-Bipyridine</synonym> | |
| 438 | <synonym xml:lang="tw">2,2'-Bipyridine 2,2'-聯吡啶</synonym> | |
| 439 | <authors>Jerome Pansanel</authors> | |
| 440 | <date>2006-11-09</date> | |
| 441 | </entry> | |
| 442 | <entry id="CS_3-bromophenol"> | |
| 443 | <name xml:lang="en">3-Bromophenol</name> | |
| 444 | <name xml:lang="fr">3-Bromophénol</name> | |
| 445 | <name xml:lang="tw">3-Bromophenol 3-溴酚</name> | |
| 446 | <filename>3-bromophenol</filename> | |
| 447 | <authors>Jerome Pansanel</authors> | |
| 448 | <date>2006-11-09</date> | |
| 449 | </entry> | |
| 450 | <entry id="CS_3-chlorophenol"> | |
| 451 | <name xml:lang="en">3-Chlorophenol</name> | |
| 452 | <name xml:lang="fr">3-Chlorophénol</name> | |
| 453 | <name xml:lang="tw">3-Chlorophenol 3-氯酚</name> | |
| 454 | <filename>3-chlorophenol</filename> | |
| 455 | <authors>Jerome Pansanel</authors> | |
| 456 | <date>2006-11-09</date> | |
| 457 | </entry> | |
| 458 | <entry id="CS_3-pyridin-3-ylpyridine"> | |
| 459 | <name xml:lang="en">3-Pyridin-3-ylpyridine</name> | |
| 460 | <name xml:lang="fr">3-Pyridin-3-ylpyridine</name> | |
| 461 | <name xml:lang="tw">3-Pyridin-3-ylpyridine 3-吡啶-3-吡咯烷</name> | |
| 462 | <filename>3-pyridin-3-ylpyridine</filename> | |
| 463 | <synonym xml:lang="en">3,3'-Bipyridine</synonym> | |
| 464 | <synonym xml:lang="fr">3,3'-Bipyridine</synonym> | |
| 465 | <synonym xml:lang="tw">3,3'-Bipyridine 3,3'-聯吡啶</synonym> | |
| 466 | <authors>Jerome Pansanel</authors> | |
| 467 | <date>2006-11-09</date> | |
| 468 | </entry> | |
| 469 | <entry id="CS_4-bromophenol"> | |
| 470 | <name xml:lang="en">4-Bromophenol</name> | |
| 471 | <name xml:lang="fr">4-Bromophénol</name> | |
| 472 | <name xml:lang="tw">4-Bromophenol 4-溴酚</name> | |
| 473 | <filename>4-bromophenol</filename> | |
| 474 | <authors>Jerome Pansanel</authors> | |
| 475 | <date>2006-11-09</date> | |
| 476 | </entry> | |
| 477 | <entry id="CS_4-chlorophenol"> | |
| 478 | <name xml:lang="en">4-Chlorophenol</name> | |
| 479 | <name xml:lang="fr">4-Chlorophénol</name> | |
| 480 | <name xml:lang="tw">4-Chlorophenol 4-氯酚</name> | |
| 481 | <filename>4-chlorophenol</filename> | |
| 482 | <authors>Jerome Pansanel</authors> | |
| 483 | <date>2006-11-09</date> | |
| 484 | </entry> | |
| 485 | <entry id="CS_4-pyridin-4-ylpyridine"> | |
| 486 | <name xml:lang="en">4-Pyridin-4-ylpyridine</name> | |
| 487 | <name xml:lang="fr">4-Pyridin-4-ylpyridine</name> | |
| 488 | <name xml:lang="tw">4-Pyridin-4-ylpyridine 4-吡啶-4-吡咯烷</name> | |
| 489 | <filename>4-pyridin-4-ylpyridine</filename> | |
| 490 | <synonym xml:lang="en">4,4'-Bipyridine</synonym> | |
| 491 | <synonym xml:lang="fr">4,4'-Bipyridine</synonym> | |
| 492 | <synonym xml:lang="tw">4,4'-Bipyridine 4,4'-聯吡啶</synonym> | |
| 493 | <authors>Jerome Pansanel</authors> | |
| 494 | <date>2006-11-09</date> | |
| 495 | </entry> | |
| 496 | <entry id="CS_N_N-dimethylaniline"> | |
| 497 | <name xml:lang="en">N,N-Dimethylaniline</name> | |
| 498 | <name xml:lang="fr">N,N-Diméthylaniline</name> | |
| 499 | <name xml:lang="tw">N,N-Dimethylaniline N,N-二甲基苯胺</name> | |
| 500 | <filename>N_N-dimethylaniline</filename> | |
| 501 | <authors>Jerome Pansanel</authors> | |
| 502 | <date>2006-11-09</date> | |
| 503 | </entry> | |
| 504 | <entry id="CS_anisole"> | |
| 505 | <name xml:lang="en">Anisole</name> | |
| 506 | <name xml:lang="fr">Anisole</name> | |
| 507 | <name xml:lang="tw">Anisole 苯甲醚</name> | |
| 508 | <filename>anisole</filename> | |
| 509 | <synonym xml:lang="tw">茴香醚/甲氧基苯</synonym> | |
| 510 | <authors>Jerome Pansanel</authors> | |
| 511 | <date>2006-11-09</date> | |
| 512 | </entry> | |
| 513 | <entry id="CS_benzamide"> | |
| 514 | <name xml:lang="en">Benzamide</name> | |
| 515 | <name xml:lang="fr">Benzamide</name> | |
| 516 | <name xml:lang="tw">Benzamide 苯甲醯胺</name> | |
| 517 | <filename>benzamide</filename> | |
| 518 | <synonym xml:lang="tw">安息香醯胺</synonym> | |
| 519 | <authors>Jerome Pansanel</authors> | |
| 520 | <date>2006-11-09</date> | |
| 521 | </entry> | |
| 522 | <entry id="CS_benzoyl_chloride"> | |
| 523 | <name xml:lang="en">Benzoyl chloride</name> | |
| 524 | <name xml:lang="fr">Chlorure de benzoyle</name> | |
| 525 | <name xml:lang="tw">Benzoyl chloride 苯甲醯氯/氯化苯甲醯</name> | |
| 526 | <filename>benzoyl_chloride</filename> | |
| 527 | <authors>Jerome Pansanel</authors> | |
| 528 | <date>2006-11-09</date> | |
| 529 | </entry> | |
| 530 | <entry id="CS_bromobenzene"> | |
| 531 | <name xml:lang="en">Bromobenzene</name> | |
| 532 | <name xml:lang="fr">Bromobenzène</name> | |
| 533 | <name xml:lang="tw">Bromobenzene 溴苯</name> | |
| 534 | <filename>bromobenzene</filename> | |
| 535 | <authors>Jerome Pansanel</authors> | |
| 536 | <date>2006-11-09</date> | |
| 537 | </entry> | |
| 538 | <entry id="CS_chlorobenzene"> | |
| 539 | <name xml:lang="en">Chlorobenzene</name> | |
| 540 | <name xml:lang="fr">Chlorobenzène</name> | |
| 541 | <name xml:lang="tw">Chlorobenzene 氯苯</name> | |
| 542 | <filename>chlorobenzene</filename> | |
| 543 | <authors>Jerome Pansanel</authors> | |
| 544 | <date>2006-11-09</date> | |
| 545 | </entry> | |
| 546 | <entry id="CS_tris_4-cyanophenyl_methane"> | |
| 547 | <name xml:lang="en">Tris(4-cyanophenyl)methane</name> | |
| 548 | <name xml:lang="fr">Tris(4-cyanophényl)méthane</name> | |
| 549 | <name xml:lang="tw">Tris(4-cyanophenyl)methane 三(4-苯腈)甲烷</name> | |
| 550 | <filename>tris_4-cyanophenyl_methane</filename> | |
| 551 | <authors>Jerome Pansanel</authors> | |
| 552 | <date>2006-11-09</date> | |
| 553 | </entry> | |
| 554 | <entry id="CS_tris_4-cyanophenyl_methanol"> | |
| 555 | <name xml:lang="en">Tris(4-cyanophenyl)methanol</name> | |
| 556 | <name xml:lang="fr">Tris(4-cyanophényl)méthanol</name> | |
| 557 | <name xml:lang="tw">Tris(4-cyanophenyl)methanol 三(4-苯腈)甲醇</name> | |
| 558 | <filename>tris_4-cyanophenyl_methanol</filename> | |
| 559 | <authors>Jerome Pansanel</authors> | |
| 560 | <date>2006-11-09</date> | |
| 561 | </entry> | |
| 562 | <entry id="CS_1_3_5-trichloro-2-methoxybenzene"> | |
| 563 | <name xml:lang="en">1,3,5-Trichloro-2-methoxybenzene</name> | |
| 564 | <name xml:lang="fr">1,3,5-Trichloro-2-méthoxybenzène</name> | |
| 565 | <name xml:lang="tw">1,3,5-Trichloro-2-methoxybenzene 1,3,5-三氯-2-甲氧基苯</name> | |
| 566 | <filename>1_3_5-trichloro-2-methoxybenzene</filename> | |
| 567 | <synonym xml:lang="en">2,4,6-Trichloranisole</synonym> | |
| 568 | <synonym xml:lang="en">TCA</synonym> | |
| 569 | <synonym xml:lang="fr">2,4,6-Trichloranisole</synonym> | |
| 570 | <synonym xml:lang="fr">TCA</synonym> | |
| 571 | <synonym xml:lang="tw">2,4,6-Trichloranisole 2,4,6-三氯苯甲醚</synonym> | |
| 572 | <synonym xml:lang="tw">TCA</synonym> | |
| 573 | <authors>Jerome Pansanel</authors> | |
| 574 | <date>2006-11-24</date> | |
| 575 | </entry> | |
| 576 | <entry id="CS_1-chloro-2-ethenylbenzene"> | |
| 577 | <name xml:lang="en">1-Chloro-2-ethenylbenzene</name> | |
| 578 | <name xml:lang="fr">1-Chloro-2-éthénylbenzène</name> | |
| 579 | <name xml:lang="tw">1-Chloro-2-ethenylbenzene 1-氯-2-苯乙烯</name> | |
| 580 | <filename>1-chloro-2-ethenylbenzene</filename> | |
| 581 | <synonym xml:lang="en">2-Chlorostyrene</synonym> | |
| 582 | <synonym xml:lang="fr">2-Chlorostyrène</synonym> | |
| 583 | <synonym xml:lang="tw">2-Chlorostyrene 鄰氯苯乙烯</synonym> | |
| 584 | <authors>Jerome Pansanel</authors> | |
| 585 | <date>2006-11-24</date> | |
| 586 | </entry> | |
| 587 | <entry id="CS_1-chloro-2-methoxybenzene"> | |
| 588 | <name xml:lang="en">1-Chloro-2-methoxybenzene</name> | |
| 589 | <name xml:lang="fr">1-Chloro-2-méthoxybenzène</name> | |
| 590 | <name xml:lang="tw">1-Chloro-2-methoxybenzene 1-氯-2-甲氧基苯</name> | |
| 591 | <filename>1-chloro-2-methoxybenzene</filename> | |
| 592 | <synonym xml:lang="en">2-Chloroanisole</synonym> | |
| 593 | <synonym xml:lang="fr">2-Chloroanisole</synonym> | |
| 594 | <synonym xml:lang="tw">2-Chloroanisole 鄰氯苯甲醚</synonym> | |
| 595 | <authors>Jerome Pansanel</authors> | |
| 596 | <date>2006-11-24</date> | |
| 597 | </entry> | |
| 598 | <entry id="CS_1-chloro-3-methoxybenzene"> | |
| 599 | <name xml:lang="en">1-Chloro-3-methoxybenzene</name> | |
| 600 | <name xml:lang="fr">1-Chloro-3-méthoxybenzène</name> | |
| 601 | <name xml:lang="tw">1-Chloro-3-methoxybenzene 1-氯-3-甲氧基苯</name> | |
| 602 | <filename>1-chloro-3-methoxybenzene</filename> | |
| 603 | <synonym xml:lang="en">3-Chloroanisole</synonym> | |
| 604 | <synonym xml:lang="fr">3-Chloroanisole</synonym> | |
| 605 | <synonym xml:lang="tw">3-Chloroanisole 間氯苯甲醚</synonym> | |
| 606 | <authors>Jerome Pansanel</authors> | |
| 607 | <date>2006-11-24</date> | |
| 608 | </entry> | |
| 609 | <entry id="CS_2-chloro-5-methylphenol"> | |
| 610 | <name xml:lang="en">2-Chloro-5-methylphenol</name> | |
| 611 | <name xml:lang="fr">2-Chloro-5-méthylphénol</name> | |
| 612 | <name xml:lang="tw">2-Chloro-5-methylphenol 2-氯-5-甲酚</name> | |
| 613 | <filename>2-chloro-5-methylphenol</filename> | |
| 614 | <synonym xml:lang="en">6-Chloro-m-cresol</synonym> | |
| 615 | <synonym xml:lang="fr">6-Chloro-m-crésol</synonym> | |
| 616 | <synonym xml:lang="tw">6-Chloro-m-cresol 6-氯間甲酚</synonym> | |
| 617 | <authors>Jerome Pansanel</authors> | |
| 618 | <date>2006-11-24</date> | |
| 619 | </entry> | |
| 620 | <entry id="CS_1-chloro-4-methoxybenzene"> | |
| 621 | <name xml:lang="en">1-Chloro-4-methoxybenzene</name> | |
| 622 | <name xml:lang="fr">1-Chloro-4-méthoxybenzène</name> | |
| 623 | <name xml:lang="tw">1-Chloro-4-methoxybenzene 1-氯-4-甲氧基苯</name> | |
| 624 | <filename>1-chloro-4-methoxybenzene</filename> | |
| 625 | <synonym xml:lang="en">4-Chloroanisole</synonym> | |
| 626 | <synonym xml:lang="fr">4-Chloroanisole</synonym> | |
| 627 | <synonym xml:lang="tw">4-Chloroanisole 對氯苯甲醚</synonym> | |
| 628 | <authors>Jerome Pansanel</authors> | |
| 629 | <date>2006-11-24</date> | |
| 630 | </entry> | |
| 631 | <entry id="CS_1-phenylbutan-1-one"> | |
| 632 | <name xml:lang="en">1-Phenylbutan-1-one</name> | |
| 633 | <name xml:lang="fr">1-Phénylbutan-1-one</name> | |
| 634 | <name xml:lang="tw">1-Phenylbutan-1-one 1-苯基-1-丁酮</name> | |
| 635 | <filename>1-phenylbutan-1-one</filename> | |
| 636 | <synonym xml:lang="en">n-Butyrophenone</synonym> | |
| 637 | <synonym xml:lang="fr">n-Butyrophénone</synonym> | |
| 638 | <synonym xml:lang="tw">n-Butyrophenone 丁酸酚酮</synonym> | |
| 639 | <authors>Jerome Pansanel</authors> | |
| 640 | <date>2006-11-24</date> | |
| 641 | </entry> | |
| 642 | <entry id="CS_2_2-dimethyl-3H-benzofuran-7-yl_N-methylcarbamate"> | |
| 643 | <name xml:lang="en">(2,2-Dimethyl-3H-benzofuran-7-yl) N-methylcarbamate</name> | |
| 644 | <name xml:lang="fr">N-Méthylcarbamate de 2,2-diméthyl-3H-benzofuran-7-yle</name> | |
| 645 | <name xml:lang="tw">(2,2-Dimethyl-3H-benzofuran-7-yl) N-methylcarbamate 暫譯: (2,2-二甲基-3氫-苯呋喃) 氮-甲基胺甲酸酯</name> | |
| 646 | <filename>2_2-dimethyl-3H-benzofuran-7-yl_N-methylcarbamate</filename> | |
| 647 | <synonym xml:lang="en">Carbofuran</synonym> | |
| 648 | <synonym xml:lang="fr">Carbofuran</synonym> | |
| 649 | <synonym xml:lang="tw">Carbofuran 加保扶</synonym> | |
| 650 | <authors>Jerome Pansanel</authors> | |
| 651 | <date>2006-11-24</date> | |
| 652 | </entry> | |
| 653 | <entry id="CS_2_3_4_5_6-pentachlorophenol"> | |
| 654 | <name xml:lang="en">2,3,4,5,6-Pentachlorophenol</name> | |
| 655 | <name xml:lang="fr">2,3,4,5,6-Pentachlorophénol</name> | |
| 656 | <name xml:lang="tw">2,3,4,5,6-Pentachlorophenol 2,3,4,5,6-五氯酚</name> | |
| 657 | <filename>2_3_4_5_6-pentachlorophenol</filename> | |
| 658 | <authors>Jerome Pansanel</authors> | |
| 659 | <date>2006-11-24</date> | |
| 660 | </entry> | |
| 661 | <entry id="CS_2_4_6-trichlorophenol"> | |
| 662 | <name xml:lang="en">2,4,6-Trichlorophenol</name> | |
| 663 | <name xml:lang="fr">2,4,6-Trichlorophénol</name> | |
| 664 | <name xml:lang="tw">2,4,6-Trichlorophenol 2,4,6-三氯酚</name> | |
| 665 | <filename>2_4_6-trichlorophenol</filename> | |
| 666 | <authors>Jerome Pansanel</authors> | |
| 667 | <date>2006-11-24</date> | |
| 668 | </entry> | |
| 669 | <entry id="CS_2-chloro-4-nitroaniline"> | |
| 670 | <name xml:lang="en">2-Chloro-4-nitroaniline</name> | |
| 671 | <name xml:lang="fr">2-Chloro-4-nitroaniline</name> | |
| 672 | <name xml:lang="tw">2-Chloro-4-nitroaniline 2-氯-4-硝基苯胺</name> | |
| 673 | <filename>2-chloro-4-nitroaniline</filename> | |
| 674 | <authors>Jerome Pansanel</authors> | |
| 675 | <date>2006-11-24</date> | |
| 676 | </entry> | |
| 677 | <entry id="CS_4-bromo-5-methyl-2-propan-2-ylphenol"> | |
| 678 | <name xml:lang="en">4-Bromo-5-methyl-2-propan-2-ylphenol</name> | |
| 679 | <name xml:lang="fr">4-Bromo-5-méthyl-2-propan-2-ylphénol</name> | |
| 680 | <name xml:lang="tw">4-Bromo-5-methyl-2-propan-2-ylphenol 4-溴-5-甲基-2-異丙基酚</name> | |
| 681 | <filename>4-bromo-5-methyl-2-propan-2-ylphenol</filename> | |
| 682 | <synonym xml:lang="en">Bromothymol</synonym> | |
| 683 | <synonym xml:lang="fr">Bromothymol</synonym> | |
| 684 | <synonym xml:lang="tw">Bromothymol 溴百里酚</synonym> | |
| 685 | <authors>Jerome Pansanel</authors> | |
| 686 | <date>2006-11-24</date> | |
| 687 | </entry> | |
| 688 | <entry id="CS_4-chloro-2-methylphenol"> | |
| 689 | <name xml:lang="en">4-Chloro-2-methylphenol</name> | |
| 690 | <name xml:lang="fr">4-Chloro-2-méthylphénol</name> | |
| 691 | <name xml:lang="tw">4-Chloro-2-methylphenol 4-氯-2-甲基酚</name> | |
| 692 | <filename>4-chloro-2-methylphenol</filename> | |
| 693 | <synonym xml:lang="en">4-Chloro-o-cresol</synonym> | |
| 694 | <synonym xml:lang="fr">4-Chloro-o-crésol</synonym> | |
| 695 | <synonym xml:lang="tw">4-Chloro-o-cresol 4-氯-鄰甲酚</synonym> | |
| 696 | <authors>Jerome Pansanel</authors> | |
| 697 | <date>2006-11-24</date> | |
| 698 | </entry> | |
| 699 | <entry id="CS_4-chloro-3-methylphenol"> | |
| 700 | <name xml:lang="en">4-Chloro-3-methylphenol</name> | |
| 701 | <name xml:lang="fr">4-Chloro-3-méthylphénol</name> | |
| 702 | <name xml:lang="tw">4-Chloro-3-methylphenol 4-氯-3-甲基酚</name> | |
| 703 | <filename>4-chloro-3-methylphenol</filename> | |
| 704 | <synonym xml:lang="en">4-Chloro-m-cresol</synonym> | |
| 705 | <synonym xml:lang="fr">4-Chloro-m-crésol</synonym> | |
| 706 | <synonym xml:lang="tw">4-Chloro-m-cresol 4-氯-間甲酚</synonym> | |
| 707 | <authors>Jerome Pansanel</authors> | |
| 708 | <date>2006-11-24</date> | |
| 709 | </entry> | |
| 710 | <entry id="CS_4-chloroaniline"> | |
| 711 | <name xml:lang="en">4-Chloroaniline</name> | |
| 712 | <name xml:lang="fr">4-Chloroaniline</name> | |
| 713 | <name xml:lang="tw">4-Chloroaniline 4-氯苯胺</name> | |
| 714 | <filename>4-chloroaniline</filename> | |
| 715 | <authors>Jerome Pansanel</authors> | |
| 716 | <date>2006-11-24</date> | |
| 717 | </entry> | |
| 718 | <entry id="CS_4-methoxybenzaldehyde"> | |
| 719 | <name xml:lang="en">4-Methoxybenzaldehyde</name> | |
| 720 | <name xml:lang="fr">4-Méthoxybenzaldéhyde</name> | |
| 721 | <name xml:lang="tw">4-Methoxybenzaldehyde 4-甲氧基苯甲醛</name> | |
| 722 | <filename>4-methoxybenzaldehyde</filename> | |
| 723 | <synonym xml:lang="en">p-Anisaldehyde</synonym> | |
| 724 | <synonym xml:lang="fr">p-Anisaldéhyde</synonym> | |
| 725 | <synonym xml:lang="fr">Aldéhyde anisique</synonym> | |
| 726 | <synonym xml:lang="tw">p-Anisaldehyde 大茴香醛</synonym> | |
| 727 | <authors>Jerome Pansanel</authors> | |
| 728 | <date>2006-11-24</date> | |
| 729 | </entry> | |
| 730 | <entry id="CS_4-methylbenzoic_acid"> | |
| 731 | <name xml:lang="en">4-Methylbenzoic acid</name> | |
| 732 | <name xml:lang="fr">Acide 4-méthylbenzoïque</name> | |
| 733 | <name xml:lang="tw">4-Methylbenzoic acid 4-甲基苯甲酸</name> | |
| 734 | <filename>4-methylbenzoic_acid</filename> | |
| 735 | <synonym xml:lang="en">p-Toluic acid</synonym> | |
| 736 | <synonym xml:lang="en">Crithminic acid</synonym> | |
| 737 | <synonym xml:lang="fr">Acide p-toluique</synonym> | |
| 738 | <synonym xml:lang="tw">p-Toluic acid 對甲基苯甲酸</synonym> | |
| 739 | <synonym xml:lang="tw">Crithminic acid</synonym> | |
| 740 | <authors>Jerome Pansanel</authors> | |
| 741 | <date>2006-11-24</date> | |
| 742 | </entry> | |
| 743 | <entry id="CS_4-octylphenol"> | |
| 744 | <name xml:lang="en">4-Octylphenol</name> | |
| 745 | <name xml:lang="fr">4-Octylphénol</name> | |
| 746 | <name xml:lang="tw">4-Octylphenol 4-辛基酚</name> | |
| 747 | <filename>4-octylphenol</filename> | |
| 748 | <authors>Jerome Pansanel</authors> | |
| 749 | <date>2006-11-24</date> | |
| 750 | </entry> | |
| 751 | <entry id="CS_5-chloro-2-2_4-dichlorophenoxy_phenol"> | |
| 752 | <name xml:lang="en">5-Chloro-2-(2,4-dichlorophenoxy)phenol</name> | |
| 753 | <name xml:lang="fr">5-Chloro-2-(2,4-dichlorophénoxy)phénol</name> | |
| 754 | <name xml:lang="tw">5-Chloro-2-(2,4-dichlorophenoxy)phenol 5-氯-2-(2,4-二氯苯氧基)苯酚</name> | |
| 755 | <filename>5-chloro-2-2_4-dichlorophenoxy_phenol</filename> | |
| 756 | <synonym xml:lang="en">Triclosan</synonym> | |
| 757 | <synonym xml:lang="en">Irgasan</synonym> | |
| 758 | <synonym xml:lang="fr">Triclosan</synonym> | |
| 759 | <synonym xml:lang="fr">Irgasan</synonym> | |
| 760 | <synonym xml:lang="tw">Triclosan 三氯沙</synonym> | |
| 761 | <synonym xml:lang="tw">Irgasan</synonym> | |
| 762 | <authors>Jerome Pansanel</authors> | |
| 763 | <date>2006-11-24</date> | |
| 764 | </entry> | |
| 765 | <entry id="CS_benzonitrile"> | |
| 766 | <name xml:lang="en">Benzonitrile</name> | |
| 767 | <name xml:lang="fr">Benzonitrile</name> | |
| 768 | <name xml:lang="tw">Benzonitrile 苯甲腈</name> | |
| 769 | <filename>benzonitrile</filename> | |
| 770 | <authors>Jerome Pansanel</authors> | |
| 771 | <date>2006-11-24</date> | |
| 772 | </entry> | |
| 773 | <entry id="CS_E-2-chloroethenyl_benzene"> | |
| 774 | <name xml:lang="en">[(E)-2-Chloroethenyl]benzene</name> | |
| 775 | <name xml:lang="fr">[(E)-2-Chloroéthényl]benzène</name> | |
| 776 | <name xml:lang="tw">[(E)-2-Chloroethenyl]benzene [(E)-2-氯乙烯基]苯</name> | |
| 777 | <filename>E-2-chloroethenyl_benzene</filename> | |
| 778 | <synonym xml:lang="en">beta-Chlorostyrene</synonym> | |
| 779 | <synonym xml:lang="fr">beta-Chlorostyrène</synonym> | |
| 780 | <synonym xml:lang="tw">beta-Chlorostyrene β-氯苯乙烯</synonym> | |
| 781 | <authors>Jerome Pansanel</authors> | |
| 782 | <date>2006-11-24</date> | |
| 783 | </entry> | |
| 784 | <entry id="CS_E-2-phenylethenyl_benzene"> | |
| 785 | <name xml:lang="en">[(E)-2-Phenylethenyl]benzene</name> | |
| 786 | <name xml:lang="fr">[(E)-2-Phényléthényl]benzène</name> | |
| 787 | <name xml:lang="tw">[(E)-2-Phenylethenyl]benzene [(E)-2-苯乙烯基]苯</name> | |
| 788 | <filename>E-2-phenylethenyl_benzene</filename> | |
| 789 | <synonym xml:lang="en">trans-Stilbene</synonym> | |
| 790 | <synonym xml:lang="en">trans-1,2-Diphenylethylene</synonym> | |
| 791 | <synonym xml:lang="fr">trans-Stilbène</synonym> | |
| 792 | <synonym xml:lang="fr">trans-1,2-Diphényléthylène</synonym> | |
| 793 | <synonym xml:lang="tw">trans-Stilbene 反式-茋</synonym> | |
| 794 | <synonym xml:lang="tw">trans-1,2-Diphenylethylene 反式-1,2-二苯乙烯</synonym> | |
| 795 | <authors>Jerome Pansanel</authors> | |
| 796 | <date>2006-11-24</date> | |
| 797 | </entry> | |
| 798 | <entry id="CS_nitrobenzene"> | |
| 799 | <name xml:lang="en">Nitrobenzene</name> | |
| 800 | <name xml:lang="fr">Nitrobenzène</name> | |
| 801 | <name xml:lang="tw">Nitrobenzene 硝基苯</name> | |
| 802 | <filename>nitrobenzene</filename> | |
| 803 | <authors>Jerome Pansanel</authors> | |
| 804 | <date>2006-11-24</date> | |
| 805 | </entry> | |
| 806 | <entry id="CS_triphenylmethane"> | |
| 807 | <name xml:lang="en">Triphenylmethane</name> | |
| 808 | <name xml:lang="fr">Triphénylméthane</name> | |
| 809 | <name xml:lang="tw">Triphenylmethane 三苯甲烷</name> | |
| 810 | <filename>triphenylmethane</filename> | |
| 811 | <synonym xml:lang="en">Tritane</synonym> | |
| 812 | <synonym xml:lang="tw">Tritane 三苯甲烷</synonym> | |
| 813 | <authors>Jerome Pansanel</authors> | |
| 814 | <date>2006-11-24</date> | |
| 815 | </entry> | |
| 816 | <entry id="CS_1H-1_2-benzodiazepine"> | |
| 817 | <name xml:lang="en">1H-1,2-Benzodiazepine</name> | |
| 818 | <name xml:lang="fr">1H-1,2-Benzodiazépine</name> | |
| 819 | <name xml:lang="tw">1H-1,2-Benzodiazepine 1氫-1,2-苯二氮平類藥物</name> | |
| 820 | <filename>1H-1_2-benzodiazepine</filename> | |
| 821 | <authors>Jerome Pansanel</authors> | |
| 822 | <date>2007-12-03</date> | |
| 823 | </entry> | |
| 824 | <entry id="CS_1H-1_4-benzodiazepine"> | |
| 825 | <name xml:lang="en">1H-1,4-Benzodiazépine</name> | |
| 826 | <name xml:lang="fr">1H-1,4-Benzodiazépine</name> | |
| 827 | <name xml:lang="tw">1H-1,4-Benzodiazepine 1氫-1,4-苯二氮平類藥物</name> | |
| 828 | <filename>1H-1_4-benzodiazepine</filename> | |
| 829 | <authors>Jerome Pansanel</authors> | |
| 830 | <date>2007-12-03</date> | |
| 831 | </entry> | |
| 832 | <entry id="CS_5-phenyl-1_3-dihydro-2H-1_4-benzodiazepin-2-one"> | |
| 833 | <name xml:lang="en">5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one</name> | |
| 834 | <name xml:lang="fr">5-phényl-1,3-dihydro-2H-1,4-benzodiazépin-2-one</name> | |
| 835 | <name xml:lang="tw">5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one 5-苯基-1,3-二氫-2氫-1,4-苯甲二氮平-2-酮</name> | |
| 836 | <filename>5-phenyl-1_3-dihydro-2H-1_4-benzodiazepin-2-one</filename> | |
| 837 | <authors>Jerome Pansanel</authors> | |
| 838 | <date>2007-12-03</date> | |
| 839 | </entry> | |
| 840 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_nitrobenzene"> | |
| 7 | <formula concise=" C 6 H 5 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)"/> | |
| 9 | <name convention="IUPAC">Nitrobenzene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.853497" y3="1.712598" z3="0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.626041" y3="0.550551" z3="-0.000000"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.016046" y3="-0.701896" z3="-0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.386610" y3="-0.775966" z3="0.000002"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.171965" y3="0.388469" z3="-0.000000"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.539338" y3="1.629780" z3="-0.000000"/> | |
| 17 | <atom id="a7" elementType="N" x3="-1.049781" y3="-2.106342" z3="0.000001"/> | |
| 18 | <atom id="a8" elementType="O" x3="-0.368587" y3="-3.096829" z3="-0.000001"/> | |
| 19 | <atom id="a9" elementType="O" x3="-2.250803" y3="-2.158357" z3="-0.000001"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.344582" y3="2.698050" z3="0.000000"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.724754" y3="0.617987" z3="-0.000000"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.622642" y3="-1.623602" z3="-0.000000"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.273088" y3="0.318195" z3="-0.000000"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.147390" y3="2.547362" z3="-0.000000"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="2"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="2"/> | |
| 30 | <bond atomRefs2="a4 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="2"/> | |
| 32 | <bond atomRefs2="a6 a1" order="1"/> | |
| 33 | <bond atomRefs2="a4 a7" order="1"/> | |
| 34 | <bond atomRefs2="a7 a8" order="2"/> | |
| 35 | <bond atomRefs2="a7 a9" order="1"/> | |
| 36 | <bond atomRefs2="a1 a10" order="1"/> | |
| 37 | <bond atomRefs2="a2 a11" order="1"/> | |
| 38 | <bond atomRefs2="a3 a12" order="1"/> | |
| 39 | <bond atomRefs2="a5 a13" order="1"/> | |
| 40 | <bond atomRefs2="a6 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">123.1094</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">123.0320284</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">5</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">210</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_phenol"> | |
| 7 | <formula concise=" C 6 H 6 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H"/> | |
| 9 | <name convention="IUPAC">Phenol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.517843" y3="0.166760" z3="2.079463"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.961438" y3="0.092566" z3="1.139383"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.646012" y3="0.009863" z3="-0.067881"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.740440" y3="0.019066" z3="-0.077279"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.942010" y3="-0.084670" z3="-1.265515"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.485966" y3="-0.149518" z3="-2.213681"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.446157" y3="-0.097501" z3="-1.268823"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.002131" y3="-0.171842" z3="-2.209992"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.128323" y3="-0.013647" z3="-0.046703"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.428240" y3="0.081814" z3="1.163120"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.960821" y3="0.147455" z3="2.118568"/> | |
| 22 | <atom id="a12" elementType="O" x3="-2.494912" y3="-0.031258" z3="-0.117625"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.833124" y3="0.030910" z3="0.766965"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="2"/> | |
| 28 | <bond atomRefs2="a2 a10" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="1"/> | |
| 30 | <bond atomRefs2="a3 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="1"/> | |
| 32 | <bond atomRefs2="a5 a7" order="2"/> | |
| 33 | <bond atomRefs2="a7 a8" order="1"/> | |
| 34 | <bond atomRefs2="a7 a9" order="1"/> | |
| 35 | <bond atomRefs2="a9 a10" order="2"/> | |
| 36 | <bond atomRefs2="a9 a12" order="1"/> | |
| 37 | <bond atomRefs2="a10 a11" order="1"/> | |
| 38 | <bond atomRefs2="a12 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">94.1112</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">94.0418648</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">41</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">182</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_phenylmethanol"> | |
| 7 | <formula concise=" C 7 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2"/> | |
| 9 | <name convention="IUPAC">Phenylmethanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.675483" y3="1.069158" z3="0.166172"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.793468" y3="0.765037" z3="-0.602809"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.845466" y3="-0.426081" z3="-1.318661"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.776329" y3="-1.314281" z3="-1.266176"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.345873" y3="-1.011340" z3="-0.503454"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.400446" y3="0.182978" z3="0.215943"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.618505" y3="0.522073" z3="1.027318"/> | |
| 18 | <atom id="a8" elementType="O" x3="-1.776832" y3="-0.467627" z3="2.020096"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.642774" y3="2.005703" z3="0.734615"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.635306" y3="1.464003" z3="-0.641230"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.727361" y3="-0.665156" z3="-1.921522"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.817603" y3="-2.254350" z3="-1.825761"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.187023" y3="-1.711988" z3="-0.458441"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.509800" y3="0.553822" z3="0.368746"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.520235" y3="1.521006" z3="1.498297"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.555076" y3="-0.232959" z3="2.506866"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a6 a1" order="1"/> | |
| 35 | <bond atomRefs2="a6 a7" order="1"/> | |
| 36 | <bond atomRefs2="a7 a8" order="1"/> | |
| 37 | <bond atomRefs2="a1 a9" order="1"/> | |
| 38 | <bond atomRefs2="a2 a10" order="1"/> | |
| 39 | <bond atomRefs2="a3 a11" order="1"/> | |
| 40 | <bond atomRefs2="a4 a12" order="1"/> | |
| 41 | <bond atomRefs2="a5 a13" order="1"/> | |
| 42 | <bond atomRefs2="a7 a14" order="1"/> | |
| 43 | <bond atomRefs2="a7 a15" order="1"/> | |
| 44 | <bond atomRefs2="a8 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">108.1378</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">108.0575149</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-15</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">204</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_toluene"> | |
| 7 | <formula concise=" C 7 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3"/> | |
| 9 | <name convention="IUPAC">Toluene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.190147" y3="-0.180672" z3="0.069246"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.966894" y3="-1.552615" z3="0.062235"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.330722" y3="-2.048901" z3="-0.003807"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.406590" y3="-1.169400" z3="-0.062343"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.187293" y3="0.203221" z3="-0.055578"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.113465" y3="0.705833" z3="0.008818"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.350930" y3="2.172252" z3="0.000035"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.213271" y3="0.207690" z3="0.123283"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.814783" y3="-2.243548" z3="0.109287"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.504964" y3="-3.129548" z3="-0.008715"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.428755" y3="-1.558035" z3="-0.113449"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.036772" y3="0.893823" z3="-0.099890"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.466155" y3="2.534833" z3="-1.030726"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.263182" y3="2.441388" z3="0.548802"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.483730" y3="2.723680" z3="0.452801"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a6 a1" order="1"/> | |
| 30 | <bond atomRefs2="a1 a8" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a2 a9" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="2"/> | |
| 34 | <bond atomRefs2="a3 a10" order="1"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a4 a11" order="1"/> | |
| 37 | <bond atomRefs2="a5 a6" order="2"/> | |
| 38 | <bond atomRefs2="a5 a12" order="1"/> | |
| 39 | <bond atomRefs2="a6 a7" order="1"/> | |
| 40 | <bond atomRefs2="a7 a13" order="1"/> | |
| 41 | <bond atomRefs2="a7 a14" order="1"/> | |
| 42 | <bond atomRefs2="a7 a15" order="1"/> | |
| 43 | </bondArray> | |
| 44 | <propertyList> | |
| 45 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">92.1384</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">92.0626003</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:mp" title="Melting point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-93</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:bp" title="Boiling point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.01" dictRef="cml:bp" units="units:celsius">110</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzhydrylbenzene"> | |
| 7 | <formula concise=" C 19 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H"/> | |
| 9 | <name convention="IUPAC">Triphenylmethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.285799" y3="3.152353" z3="-1.388056"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.072251" y3="1.882799" z3="-0.947995"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.381961" y3="1.408981" z3="0.283557"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.201125" y3="2.225904" z3="1.067816"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.559552" y3="3.493210" z3="0.624128"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.102833" y3="3.959099" z3="-0.604330"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.028110" y3="-1.003602" z3="0.373789"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.661786" y3="-0.957634" z3="-0.868793"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.585008" y3="-1.934971" z3="-1.223503"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.332123" y3="-2.044435" z3="1.255516"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.253468" y3="-3.021243" z3="0.897185"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.881943" y3="-2.968565" z3="-0.342516"/> | |
| 23 | <atom id="a13" elementType="C" x3="2.437847" y3="-0.027237" z3="1.267196"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.385368" y3="-0.355259" z3="0.408294"/> | |
| 25 | <atom id="a15" elementType="C" x3="1.662880" y3="-1.031996" z3="-0.780323"/> | |
| 26 | <atom id="a16" elementType="C" x3="2.970468" y3="-1.376285" z3="-1.104408"/> | |
| 27 | <atom id="a17" elementType="C" x3="4.013201" y3="-1.045955" z3="-0.246257"/> | |
| 28 | <atom id="a18" elementType="C" x3="3.744102" y3="-0.370671" z3="0.939560"/> | |
| 29 | <atom id="a19" elementType="C" x3="-0.019449" y3="0.036540" z3="0.794873"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.078369" y3="3.515435" z3="-2.354627"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.723098" y3="1.249457" z3="-1.565164"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.566772" y3="1.866362" z3="2.036652"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.203149" y3="4.125650" z3="1.244245"/> | |
| 34 | <atom id="a24" elementType="H" x3="-1.433862" y3="-0.137773" z3="-1.562751"/> | |
| 35 | <atom id="a25" elementType="H" x3="-3.078831" y3="-1.887684" z3="-2.199474"/> | |
| 36 | <atom id="a26" elementType="H" x3="-0.840843" y3="-2.094473" z3="2.234192"/> | |
| 37 | <atom id="a27" elementType="H" x3="-2.484693" y3="-3.833752" z3="1.593637"/> | |
| 38 | <atom id="a28" elementType="H" x3="2.235231" y3="0.505820" z3="2.203404"/> | |
| 39 | <atom id="a29" elementType="H" x3="0.839460" y3="-1.300763" z3="-1.455088"/> | |
| 40 | <atom id="a30" elementType="H" x3="3.176755" y3="-1.909907" z3="-2.037848"/> | |
| 41 | <atom id="a31" elementType="H" x3="4.562602" y3="-0.108799" z3="1.617991"/> | |
| 42 | <atom id="a32" elementType="H" x3="-1.385121" y3="4.957895" z3="-0.952089"/> | |
| 43 | <atom id="a33" elementType="H" x3="-3.608612" y3="-3.737696" z3="-0.622701"/> | |
| 44 | <atom id="a34" elementType="H" x3="5.042287" y3="-1.317354" z3="-0.502171"/> | |
| 45 | <atom id="a35" elementType="H" x3="-0.048877" y3="0.086549" z3="1.916058"/> | |
| 46 | </atomArray> | |
| 47 | <bondArray> | |
| 48 | <bond atomRefs2="a1 a2" order="1"/> | |
| 49 | <bond atomRefs2="a2 a3" order="2"/> | |
| 50 | <bond atomRefs2="a3 a4" order="1"/> | |
| 51 | <bond atomRefs2="a4 a5" order="2"/> | |
| 52 | <bond atomRefs2="a5 a6" order="1"/> | |
| 53 | <bond atomRefs2="a6 a1" order="2"/> | |
| 54 | <bond atomRefs2="a7 a8" order="2"/> | |
| 55 | <bond atomRefs2="a8 a9" order="1"/> | |
| 56 | <bond atomRefs2="a7 a10" order="1"/> | |
| 57 | <bond atomRefs2="a10 a11" order="2"/> | |
| 58 | <bond atomRefs2="a11 a12" order="1"/> | |
| 59 | <bond atomRefs2="a12 a9" order="2"/> | |
| 60 | <bond atomRefs2="a13 a14" order="2"/> | |
| 61 | <bond atomRefs2="a14 a15" order="1"/> | |
| 62 | <bond atomRefs2="a15 a16" order="2"/> | |
| 63 | <bond atomRefs2="a16 a17" order="1"/> | |
| 64 | <bond atomRefs2="a17 a18" order="2"/> | |
| 65 | <bond atomRefs2="a18 a13" order="1"/> | |
| 66 | <bond atomRefs2="a3 a19" order="1"/> | |
| 67 | <bond atomRefs2="a19 a7" order="1"/> | |
| 68 | <bond atomRefs2="a19 a14" order="1"/> | |
| 69 | <bond atomRefs2="a1 a20" order="1"/> | |
| 70 | <bond atomRefs2="a2 a21" order="1"/> | |
| 71 | <bond atomRefs2="a4 a22" order="1"/> | |
| 72 | <bond atomRefs2="a5 a23" order="1"/> | |
| 73 | <bond atomRefs2="a8 a24" order="1"/> | |
| 74 | <bond atomRefs2="a9 a25" order="1"/> | |
| 75 | <bond atomRefs2="a10 a26" order="1"/> | |
| 76 | <bond atomRefs2="a11 a27" order="1"/> | |
| 77 | <bond atomRefs2="a13 a28" order="1"/> | |
| 78 | <bond atomRefs2="a15 a29" order="1"/> | |
| 79 | <bond atomRefs2="a16 a30" order="1"/> | |
| 80 | <bond atomRefs2="a18 a31" order="1"/> | |
| 81 | <bond atomRefs2="a6 a32" order="1"/> | |
| 82 | <bond atomRefs2="a12 a33" order="1"/> | |
| 83 | <bond atomRefs2="a17 a34" order="1"/> | |
| 84 | <bond atomRefs2="a19 a35" order="1"/> | |
| 85 | </bondArray> | |
| 86 | <propertyList> | |
| 87 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 88 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">244.3303</scalar> | |
| 89 | </property> | |
| 90 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 91 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">244.1252005</scalar> | |
| 92 | </property> | |
| 93 | <property dictRef="cml:mp" title="Melting point"> | |
| 94 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">92</scalar> | |
| 95 | </property> | |
| 96 | <property dictRef="cml:bp" title="Boiling point"> | |
| 97 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">> 350</scalar> | |
| 98 | </property> | |
| 99 | </propertyList> | |
| 100 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_triphenylmethanol"> | |
| 7 | <formula concise=" C 19 H 16 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H"/> | |
| 9 | <name convention="IUPAC">Triphenylmethanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.123091" y3="3.188331" z3="-1.388463"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.224463" y3="1.939903" z3="-0.885502"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.387256" y3="1.445711" z3="0.268774"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.360997" y3="2.220210" z3="0.905123"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.703315" y3="3.470440" z3="0.401071"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.086015" y3="3.957647" z3="-0.745210"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.034868" y3="-0.980465" z3="0.361050"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.739479" y3="-0.829386" z3="-0.834023"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.649439" y3="-1.798808" z3="-1.241871"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.252714" y3="-2.123391" z3="1.135042"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.162560" y3="-3.090846" z3="0.727557"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.863916" y3="-2.929961" z3="-0.462722"/> | |
| 23 | <atom id="a13" elementType="C" x3="2.498619" y3="0.105484" z3="1.110539"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.389885" y3="-0.338764" z3="0.385771"/> | |
| 25 | <atom id="a15" elementType="C" x3="1.593672" y3="-1.136937" z3="-0.741638"/> | |
| 26 | <atom id="a16" elementType="C" x3="2.879412" y3="-1.498536" z3="-1.127277"/> | |
| 27 | <atom id="a17" elementType="C" x3="3.977234" y3="-1.063782" z3="-0.393288"/> | |
| 28 | <atom id="a18" elementType="C" x3="3.783541" y3="-0.259494" z3="0.724098"/> | |
| 29 | <atom id="a19" elementType="C" x3="-0.020169" y3="0.071100" z3="0.820784"/> | |
| 30 | <atom id="a20" elementType="O" x3="-0.055700" y3="0.205037" z3="2.240789"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.365762" y3="3.565099" z3="-2.292679"/> | |
| 32 | <atom id="a22" elementType="H" x3="0.988195" y3="1.340409" z3="-1.397946"/> | |
| 33 | <atom id="a23" elementType="H" x3="-1.861386" y3="1.848612" z3="1.807132"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.463501" y3="4.071513" z3="0.910592"/> | |
| 35 | <atom id="a25" elementType="H" x3="-1.575492" y3="0.063635" z3="-1.451803"/> | |
| 36 | <atom id="a26" elementType="H" x3="-3.198661" y3="-1.667303" z3="-2.179918"/> | |
| 37 | <atom id="a27" elementType="H" x3="-0.699815" y3="-2.255332" z3="2.076471"/> | |
| 38 | <atom id="a28" elementType="H" x3="-2.325973" y3="-3.980365" z3="1.344607"/> | |
| 39 | <atom id="a29" elementType="H" x3="2.360637" y3="0.752086" z3="1.986003"/> | |
| 40 | <atom id="a30" elementType="H" x3="0.731841" y3="-1.483115" z3="-1.327259"/> | |
| 41 | <atom id="a31" elementType="H" x3="3.024918" y3="-2.127579" z3="-2.011456"/> | |
| 42 | <atom id="a32" elementType="H" x3="4.644841" y3="0.091740" z3="1.301829"/> | |
| 43 | <atom id="a33" elementType="H" x3="0.050752" y3="-0.672450" z3="2.593445"/> | |
| 44 | <atom id="a34" elementType="H" x3="-1.356844" y3="4.941998" z3="-1.139935"/> | |
| 45 | <atom id="a35" elementType="H" x3="-3.581921" y3="-3.691234" z3="-0.784142"/> | |
| 46 | <atom id="a36" elementType="H" x3="4.989342" y3="-1.351207" z3="-0.695547"/> | |
| 47 | </atomArray> | |
| 48 | <bondArray> | |
| 49 | <bond atomRefs2="a1 a2" order="1"/> | |
| 50 | <bond atomRefs2="a2 a3" order="2"/> | |
| 51 | <bond atomRefs2="a3 a4" order="1"/> | |
| 52 | <bond atomRefs2="a4 a5" order="2"/> | |
| 53 | <bond atomRefs2="a5 a6" order="1"/> | |
| 54 | <bond atomRefs2="a6 a1" order="2"/> | |
| 55 | <bond atomRefs2="a7 a8" order="2"/> | |
| 56 | <bond atomRefs2="a8 a9" order="1"/> | |
| 57 | <bond atomRefs2="a7 a10" order="1"/> | |
| 58 | <bond atomRefs2="a10 a11" order="2"/> | |
| 59 | <bond atomRefs2="a11 a12" order="1"/> | |
| 60 | <bond atomRefs2="a12 a9" order="2"/> | |
| 61 | <bond atomRefs2="a13 a14" order="2"/> | |
| 62 | <bond atomRefs2="a14 a15" order="1"/> | |
| 63 | <bond atomRefs2="a15 a16" order="2"/> | |
| 64 | <bond atomRefs2="a16 a17" order="1"/> | |
| 65 | <bond atomRefs2="a17 a18" order="2"/> | |
| 66 | <bond atomRefs2="a18 a13" order="1"/> | |
| 67 | <bond atomRefs2="a3 a19" order="1"/> | |
| 68 | <bond atomRefs2="a19 a7" order="1"/> | |
| 69 | <bond atomRefs2="a19 a14" order="1"/> | |
| 70 | <bond atomRefs2="a19 a20" order="1"/> | |
| 71 | <bond atomRefs2="a1 a21" order="1"/> | |
| 72 | <bond atomRefs2="a2 a22" order="1"/> | |
| 73 | <bond atomRefs2="a4 a23" order="1"/> | |
| 74 | <bond atomRefs2="a5 a24" order="1"/> | |
| 75 | <bond atomRefs2="a8 a25" order="1"/> | |
| 76 | <bond atomRefs2="a9 a26" order="1"/> | |
| 77 | <bond atomRefs2="a10 a27" order="1"/> | |
| 78 | <bond atomRefs2="a11 a28" order="1"/> | |
| 79 | <bond atomRefs2="a13 a29" order="1"/> | |
| 80 | <bond atomRefs2="a15 a30" order="1"/> | |
| 81 | <bond atomRefs2="a16 a31" order="1"/> | |
| 82 | <bond atomRefs2="a18 a32" order="1"/> | |
| 83 | <bond atomRefs2="a20 a33" order="1"/> | |
| 84 | <bond atomRefs2="a6 a34" order="1"/> | |
| 85 | <bond atomRefs2="a12 a35" order="1"/> | |
| 86 | <bond atomRefs2="a17 a36" order="1"/> | |
| 87 | </bondArray> | |
| 88 | <propertyList> | |
| 89 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 90 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">260.3297</scalar> | |
| 91 | </property> | |
| 92 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 93 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">260.1201151</scalar> | |
| 94 | </property> | |
| 95 | <property dictRef="cml:mp" title="Melting point"> | |
| 96 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">161</scalar> | |
| 97 | </property> | |
| 98 | <property dictRef="cml:bp" title="Boiling point"> | |
| 99 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">360</scalar> | |
| 100 | </property> | |
| 101 | </propertyList> | |
| 102 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_tris_4-aminophenyl_methanol"> | |
| 7 | <formula concise=" C 19 H 19 N 3 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2"/> | |
| 9 | <name convention="IUPAC">Tris(4-aminophenyl)methanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.108470" y3="3.226069" z3="-1.193010"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.243902" y3="1.976630" z3="-0.702626"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.360997" y3="1.459466" z3="0.444771"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.338680" y3="2.218916" z3="1.093640"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.697885" y3="3.471593" z3="0.615616"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.080834" y3="3.987821" z3="-0.531638"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.010448" y3="-0.965749" z3="0.536685"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.751009" y3="-0.803772" z3="-0.635016"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.672084" y3="-1.762803" z3="-1.033152"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.206882" y3="-2.117168" z3="1.303474"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.123626" y3="-3.084376" z3="0.920455"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.864166" y3="-2.914175" z3="-0.257746"/> | |
| 23 | <atom id="a13" elementType="C" x3="2.542369" y3="0.120120" z3="1.197819"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.414202" y3="-0.329434" z3="0.506749"/> | |
| 25 | <atom id="a15" elementType="C" x3="1.590645" y3="-1.133437" z3="-0.620978"/> | |
| 26 | <atom id="a16" elementType="C" x3="2.860139" y3="-1.498917" z3="-1.045203"/> | |
| 27 | <atom id="a17" elementType="C" x3="3.987265" y3="-1.053575" z3="-0.341509"/> | |
| 28 | <atom id="a18" elementType="C" x3="3.818008" y3="-0.240009" z3="0.787069"/> | |
| 29 | <atom id="a19" elementType="C" x3="0.016814" y3="0.081134" z3="0.976878"/> | |
| 30 | <atom id="a20" elementType="O" x3="0.014617" y3="0.204852" z3="2.399115"/> | |
| 31 | <atom id="a21" elementType="H" x3="1.012519" y3="1.390300" z3="-1.223549"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.832124" y3="1.828963" z3="1.991812"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.463611" y3="4.050008" z3="1.146040"/> | |
| 34 | <atom id="a24" elementType="H" x3="-1.603872" y3="0.096481" z3="-1.246610"/> | |
| 35 | <atom id="a25" elementType="H" x3="-3.242638" y3="-1.609316" z3="-1.956887"/> | |
| 36 | <atom id="a26" elementType="H" x3="-0.626042" y3="-2.256505" z3="2.227107"/> | |
| 37 | <atom id="a27" elementType="H" x3="2.425021" y3="0.771898" z3="2.072683"/> | |
| 38 | <atom id="a28" elementType="H" x3="0.713050" y3="-1.484127" z3="-1.180283"/> | |
| 39 | <atom id="a29" elementType="H" x3="2.968678" y3="-2.133666" z3="-1.932550"/> | |
| 40 | <atom id="a30" elementType="H" x3="4.686724" y3="0.123786" z3="1.348747"/> | |
| 41 | <atom id="a31" elementType="H" x3="0.138351" y3="-0.674593" z3="2.740914"/> | |
| 42 | <atom id="a32" elementType="N" x3="-1.369849" y3="5.318418" z3="-0.966653"/> | |
| 43 | <atom id="a33" elementType="N" x3="-3.731308" y3="-3.952922" z3="-0.716450"/> | |
| 44 | <atom id="a34" elementType="N" x3="5.298471" y3="-1.341164" z3="-0.830637"/> | |
| 45 | <atom id="a35" elementType="H" x3="0.385263" y3="3.608812" z3="-2.094066"/> | |
| 46 | <atom id="a36" elementType="H" x3="-2.258429" y3="-3.977189" z3="1.542522"/> | |
| 47 | <atom id="a37" elementType="H" x3="-2.294382" y3="5.592417" z3="-0.718015"/> | |
| 48 | <atom id="a38" elementType="H" x3="-1.215362" y3="5.425980" z3="-1.944542"/> | |
| 49 | <atom id="a39" elementType="H" x3="-4.465204" y3="-3.594105" z3="-1.285805"/> | |
| 50 | <atom id="a40" elementType="H" x3="-4.093052" y3="-4.490390" z3="0.039677"/> | |
| 51 | <atom id="a41" elementType="H" x3="5.321920" y3="-2.198412" z3="-1.336717"/> | |
| 52 | <atom id="a42" elementType="H" x3="5.972995" y3="-1.337859" z3="-0.098131"/> | |
| 53 | </atomArray> | |
| 54 | <bondArray> | |
| 55 | <bond atomRefs2="a1 a2" order="1"/> | |
| 56 | <bond atomRefs2="a2 a3" order="2"/> | |
| 57 | <bond atomRefs2="a3 a4" order="1"/> | |
| 58 | <bond atomRefs2="a4 a5" order="2"/> | |
| 59 | <bond atomRefs2="a5 a6" order="1"/> | |
| 60 | <bond atomRefs2="a6 a1" order="2"/> | |
| 61 | <bond atomRefs2="a7 a8" order="2"/> | |
| 62 | <bond atomRefs2="a8 a9" order="1"/> | |
| 63 | <bond atomRefs2="a7 a10" order="1"/> | |
| 64 | <bond atomRefs2="a10 a11" order="2"/> | |
| 65 | <bond atomRefs2="a11 a12" order="1"/> | |
| 66 | <bond atomRefs2="a12 a9" order="2"/> | |
| 67 | <bond atomRefs2="a13 a14" order="2"/> | |
| 68 | <bond atomRefs2="a14 a15" order="1"/> | |
| 69 | <bond atomRefs2="a15 a16" order="2"/> | |
| 70 | <bond atomRefs2="a16 a17" order="1"/> | |
| 71 | <bond atomRefs2="a17 a18" order="2"/> | |
| 72 | <bond atomRefs2="a18 a13" order="1"/> | |
| 73 | <bond atomRefs2="a3 a19" order="1"/> | |
| 74 | <bond atomRefs2="a19 a7" order="1"/> | |
| 75 | <bond atomRefs2="a19 a14" order="1"/> | |
| 76 | <bond atomRefs2="a19 a20" order="1"/> | |
| 77 | <bond atomRefs2="a2 a21" order="1"/> | |
| 78 | <bond atomRefs2="a4 a22" order="1"/> | |
| 79 | <bond atomRefs2="a5 a23" order="1"/> | |
| 80 | <bond atomRefs2="a8 a24" order="1"/> | |
| 81 | <bond atomRefs2="a9 a25" order="1"/> | |
| 82 | <bond atomRefs2="a10 a26" order="1"/> | |
| 83 | <bond atomRefs2="a13 a27" order="1"/> | |
| 84 | <bond atomRefs2="a15 a28" order="1"/> | |
| 85 | <bond atomRefs2="a16 a29" order="1"/> | |
| 86 | <bond atomRefs2="a18 a30" order="1"/> | |
| 87 | <bond atomRefs2="a20 a31" order="1"/> | |
| 88 | <bond atomRefs2="a6 a32" order="1"/> | |
| 89 | <bond atomRefs2="a12 a33" order="1"/> | |
| 90 | <bond atomRefs2="a17 a34" order="1"/> | |
| 91 | <bond atomRefs2="a1 a35" order="1"/> | |
| 92 | <bond atomRefs2="a11 a36" order="1"/> | |
| 93 | <bond atomRefs2="a32 a37" order="1"/> | |
| 94 | <bond atomRefs2="a32 a38" order="1"/> | |
| 95 | <bond atomRefs2="a33 a39" order="1"/> | |
| 96 | <bond atomRefs2="a33 a40" order="1"/> | |
| 97 | <bond atomRefs2="a34 a41" order="1"/> | |
| 98 | <bond atomRefs2="a34 a42" order="1"/> | |
| 99 | </bondArray> | |
| 100 | <propertyList> | |
| 101 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 102 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">305.3737</scalar> | |
| 103 | </property> | |
| 104 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 105 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">305.1528122</scalar> | |
| 106 | </property> | |
| 107 | <property dictRef="cml:mp" title="Melting point"> | |
| 108 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">205</scalar> | |
| 109 | </property> | |
| 110 | </propertyList> | |
| 111 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_tris_4-cyanophenyl_methane"> | |
| 7 | <formula concise=" C 22 H 13 N 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C22H13N3/c23-13-16-1-7-19(8-2-16)22(20-9-3-17(14-24)4-10-20)21-11-5-18(15-25)6-12-21/h1-12,22H"/> | |
| 9 | <name convention="IUPAC">Tris(4-cyanophenyl)methane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.335772" y3="3.111803" z3="-1.393398"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.041711" y3="1.861837" z3="-0.917640"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.373538" y3="1.425493" z3="0.341644"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.177341" y3="2.258932" z3="1.125306"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.564234" y3="3.508838" z3="0.659194"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.141734" y3="3.934608" z3="-0.603135"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.004933" y3="-0.983564" z3="0.538653"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.685702" y3="-0.978307" z3="-0.680094"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.620893" y3="-1.963756" z3="-0.972309"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.269725" y3="-1.994158" z3="1.467657"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.200068" y3="-2.986250" z3="1.185821"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.876651" y3="-2.969148" z3="-0.036942"/> | |
| 23 | <atom id="a13" elementType="C" x3="2.487536" y3="0.028202" z3="1.268652"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.405448" y3="-0.329189" z3="0.458894"/> | |
| 25 | <atom id="a15" elementType="C" x3="1.637533" y3="-1.044523" z3="-0.717309"/> | |
| 26 | <atom id="a16" elementType="C" x3="2.928851" y3="-1.403224" z3="-1.084388"/> | |
| 27 | <atom id="a17" elementType="C" x3="4.002496" y3="-1.040165" z3="-0.267769"/> | |
| 28 | <atom id="a18" elementType="C" x3="3.783204" y3="-0.322414" z3="0.911130"/> | |
| 29 | <atom id="a19" elementType="C" x3="0.015149" y3="0.072838" z3="0.885678"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.001543" y3="3.446328" z3="-2.381983"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.679703" y3="1.213752" z3="-1.533635"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.510610" y3="1.926422" z3="2.115823"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.196428" y3="4.154694" z3="1.278930"/> | |
| 34 | <atom id="a24" elementType="H" x3="-1.486318" y3="-0.181584" z3="-1.409556"/> | |
| 35 | <atom id="a25" elementType="H" x3="-3.152828" y3="-1.948378" z3="-1.930257"/> | |
| 36 | <atom id="a26" elementType="H" x3="-0.739851" y3="-2.009457" z3="2.427796"/> | |
| 37 | <atom id="a27" elementType="H" x3="-2.400986" y3="-3.775453" z3="1.919061"/> | |
| 38 | <atom id="a28" elementType="H" x3="2.317838" y3="0.591533" z3="2.194254"/> | |
| 39 | <atom id="a29" elementType="H" x3="0.789516" y3="-1.334803" z3="-1.352216"/> | |
| 40 | <atom id="a30" elementType="H" x3="3.099844" y3="-1.967981" z3="-2.007776"/> | |
| 41 | <atom id="a31" elementType="H" x3="4.625775" y3="-0.037813" z3="1.551452"/> | |
| 42 | <atom id="a32" elementType="C" x3="-1.535548" y3="5.215239" z3="-1.087000"/> | |
| 43 | <atom id="a33" elementType="C" x3="-3.833938" y3="-3.982446" z3="-0.330226"/> | |
| 44 | <atom id="a34" elementType="C" x3="5.328499" y3="-1.405621" z3="-0.638392"/> | |
| 45 | <atom id="a35" elementType="N" x3="-1.857107" y3="6.257138" z3="-1.481626"/> | |
| 46 | <atom id="a36" elementType="N" x3="-4.613297" y3="-4.807243" z3="-0.568779"/> | |
| 47 | <atom id="a37" elementType="N" x3="6.407581" y3="-1.703832" z3="-0.940603"/> | |
| 48 | <atom id="a38" elementType="H" x3="0.028362" y3="0.161653" z3="2.005088"/> | |
| 49 | </atomArray> | |
| 50 | <bondArray> | |
| 51 | <bond atomRefs2="a1 a2" order="1"/> | |
| 52 | <bond atomRefs2="a2 a3" order="2"/> | |
| 53 | <bond atomRefs2="a3 a4" order="1"/> | |
| 54 | <bond atomRefs2="a4 a5" order="2"/> | |
| 55 | <bond atomRefs2="a5 a6" order="1"/> | |
| 56 | <bond atomRefs2="a6 a1" order="2"/> | |
| 57 | <bond atomRefs2="a7 a8" order="2"/> | |
| 58 | <bond atomRefs2="a8 a9" order="1"/> | |
| 59 | <bond atomRefs2="a7 a10" order="1"/> | |
| 60 | <bond atomRefs2="a10 a11" order="2"/> | |
| 61 | <bond atomRefs2="a11 a12" order="1"/> | |
| 62 | <bond atomRefs2="a12 a9" order="2"/> | |
| 63 | <bond atomRefs2="a13 a14" order="2"/> | |
| 64 | <bond atomRefs2="a14 a15" order="1"/> | |
| 65 | <bond atomRefs2="a15 a16" order="2"/> | |
| 66 | <bond atomRefs2="a16 a17" order="1"/> | |
| 67 | <bond atomRefs2="a17 a18" order="2"/> | |
| 68 | <bond atomRefs2="a18 a13" order="1"/> | |
| 69 | <bond atomRefs2="a3 a19" order="1"/> | |
| 70 | <bond atomRefs2="a19 a7" order="1"/> | |
| 71 | <bond atomRefs2="a19 a14" order="1"/> | |
| 72 | <bond atomRefs2="a1 a20" order="1"/> | |
| 73 | <bond atomRefs2="a2 a21" order="1"/> | |
| 74 | <bond atomRefs2="a4 a22" order="1"/> | |
| 75 | <bond atomRefs2="a5 a23" order="1"/> | |
| 76 | <bond atomRefs2="a8 a24" order="1"/> | |
| 77 | <bond atomRefs2="a9 a25" order="1"/> | |
| 78 | <bond atomRefs2="a10 a26" order="1"/> | |
| 79 | <bond atomRefs2="a11 a27" order="1"/> | |
| 80 | <bond atomRefs2="a13 a28" order="1"/> | |
| 81 | <bond atomRefs2="a15 a29" order="1"/> | |
| 82 | <bond atomRefs2="a16 a30" order="1"/> | |
| 83 | <bond atomRefs2="a18 a31" order="1"/> | |
| 84 | <bond atomRefs2="a6 a32" order="1"/> | |
| 85 | <bond atomRefs2="a12 a33" order="1"/> | |
| 86 | <bond atomRefs2="a17 a34" order="1"/> | |
| 87 | <bond atomRefs2="a32 a35" order="3"/> | |
| 88 | <bond atomRefs2="a33 a36" order="3"/> | |
| 89 | <bond atomRefs2="a34 a37" order="3"/> | |
| 90 | <bond atomRefs2="a19 a38" order="1"/> | |
| 91 | </bondArray> | |
| 92 | <propertyList> | |
| 93 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 94 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">319.3587</scalar> | |
| 95 | </property> | |
| 96 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 97 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">319.1109474</scalar> | |
| 98 | </property> | |
| 99 | </propertyList> | |
| 100 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_tris_4-cyanophenyl_methanol"> | |
| 7 | <formula concise=" C 22 H 13 N 3 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C22H13N3O/c23-13-16-1-7-19(8-2-16)22(26,20-9-3-17(14-24)4-10-20)21-11-5-18(15-25)6-12-21/h1-12,26H"/> | |
| 9 | <name convention="IUPAC">Tris(4-cyanophenyl)methanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.167062" y3="3.157614" z3="-1.367980"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.204198" y3="1.929475" z3="-0.835031"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.379476" y3="1.456949" z3="0.342853"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.352992" y3="2.231362" z3="0.980827"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.730403" y3="3.462755" z3="0.458042"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.136378" y3="3.925434" z3="-0.718347"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.008532" y3="-0.966555" z3="0.537518"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.748361" y3="-0.859091" z3="-0.641401"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.677210" y3="-1.833847" z3="-0.986538"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.204216" y3="-2.075773" z3="1.365224"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.128843" y3="-3.056999" z3="1.033438"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.868133" y3="-2.932987" z3="-0.146017"/> | |
| 23 | <atom id="a13" elementType="C" x3="2.544127" y3="0.153032" z3="1.127615"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.413674" y3="-0.314284" z3="0.451812"/> | |
| 25 | <atom id="a15" elementType="C" x3="1.579304" y3="-1.141077" z3="-0.661661"/> | |
| 26 | <atom id="a16" elementType="C" x3="2.848248" y3="-1.512183" z3="-1.088616"/> | |
| 27 | <atom id="a17" elementType="C" x3="3.970052" y3="-1.048612" z3="-0.397127"/> | |
| 28 | <atom id="a18" elementType="C" x3="3.818924" y3="-0.212488" z3="0.711489"/> | |
| 29 | <atom id="a19" elementType="C" x3="0.017971" y3="0.102743" z3="0.925867"/> | |
| 30 | <atom id="a20" elementType="O" x3="0.033206" y3="0.287567" z3="2.338960"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.300649" y3="3.518696" z3="-2.290814"/> | |
| 32 | <atom id="a22" elementType="H" x3="0.967984" y3="1.328999" z3="-1.346886"/> | |
| 33 | <atom id="a23" elementType="H" x3="-1.827737" y3="1.874402" z3="1.903197"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.491245" y3="4.064266" z3="0.968255"/> | |
| 35 | <atom id="a25" elementType="H" x3="-1.599526" y3="0.007328" z3="-1.300163"/> | |
| 36 | <atom id="a26" elementType="H" x3="-3.255765" y3="-1.735971" z3="-1.912187"/> | |
| 37 | <atom id="a27" elementType="H" x3="-0.622131" y3="-2.171267" z3="2.293911"/> | |
| 38 | <atom id="a28" elementType="H" x3="-2.275826" y3="-3.920054" z3="1.692626"/> | |
| 39 | <atom id="a29" elementType="H" x3="2.433170" y3="0.820866" z3="1.991814"/> | |
| 40 | <atom id="a30" elementType="H" x3="0.698501" y3="-1.505044" z3="-1.207549"/> | |
| 41 | <atom id="a31" elementType="H" x3="2.964389" y3="-2.164233" z3="-1.961650"/> | |
| 42 | <atom id="a32" elementType="H" x3="4.698439" y3="0.157347" z3="1.250908"/> | |
| 43 | <atom id="a33" elementType="H" x3="0.153753" y3="-0.574614" z3="2.723606"/> | |
| 44 | <atom id="a34" elementType="C" x3="-1.523130" y3="5.184651" z3="-1.260969"/> | |
| 45 | <atom id="a35" elementType="C" x3="-3.821484" y3="-3.933294" z3="-0.492164"/> | |
| 46 | <atom id="a36" elementType="C" x3="5.274051" y3="-1.428309" z3="-0.827351"/> | |
| 47 | <atom id="a37" elementType="N" x3="-1.839372" y3="6.208516" z3="-1.704150"/> | |
| 48 | <atom id="a38" elementType="N" x3="-4.597843" y3="-4.747334" z3="-0.773259"/> | |
| 49 | <atom id="a39" elementType="N" x3="6.335026" y3="-1.737987" z3="-1.178099"/> | |
| 50 | </atomArray> | |
| 51 | <bondArray> | |
| 52 | <bond atomRefs2="a1 a2" order="1"/> | |
| 53 | <bond atomRefs2="a2 a3" order="2"/> | |
| 54 | <bond atomRefs2="a3 a4" order="1"/> | |
| 55 | <bond atomRefs2="a4 a5" order="2"/> | |
| 56 | <bond atomRefs2="a5 a6" order="1"/> | |
| 57 | <bond atomRefs2="a6 a1" order="2"/> | |
| 58 | <bond atomRefs2="a7 a8" order="2"/> | |
| 59 | <bond atomRefs2="a8 a9" order="1"/> | |
| 60 | <bond atomRefs2="a7 a10" order="1"/> | |
| 61 | <bond atomRefs2="a10 a11" order="2"/> | |
| 62 | <bond atomRefs2="a11 a12" order="1"/> | |
| 63 | <bond atomRefs2="a12 a9" order="2"/> | |
| 64 | <bond atomRefs2="a13 a14" order="2"/> | |
| 65 | <bond atomRefs2="a14 a15" order="1"/> | |
| 66 | <bond atomRefs2="a15 a16" order="2"/> | |
| 67 | <bond atomRefs2="a16 a17" order="1"/> | |
| 68 | <bond atomRefs2="a17 a18" order="2"/> | |
| 69 | <bond atomRefs2="a18 a13" order="1"/> | |
| 70 | <bond atomRefs2="a3 a19" order="1"/> | |
| 71 | <bond atomRefs2="a19 a7" order="1"/> | |
| 72 | <bond atomRefs2="a19 a14" order="1"/> | |
| 73 | <bond atomRefs2="a19 a20" order="1"/> | |
| 74 | <bond atomRefs2="a1 a21" order="1"/> | |
| 75 | <bond atomRefs2="a2 a22" order="1"/> | |
| 76 | <bond atomRefs2="a4 a23" order="1"/> | |
| 77 | <bond atomRefs2="a5 a24" order="1"/> | |
| 78 | <bond atomRefs2="a8 a25" order="1"/> | |
| 79 | <bond atomRefs2="a9 a26" order="1"/> | |
| 80 | <bond atomRefs2="a10 a27" order="1"/> | |
| 81 | <bond atomRefs2="a11 a28" order="1"/> | |
| 82 | <bond atomRefs2="a13 a29" order="1"/> | |
| 83 | <bond atomRefs2="a15 a30" order="1"/> | |
| 84 | <bond atomRefs2="a16 a31" order="1"/> | |
| 85 | <bond atomRefs2="a18 a32" order="1"/> | |
| 86 | <bond atomRefs2="a20 a33" order="1"/> | |
| 87 | <bond atomRefs2="a6 a34" order="1"/> | |
| 88 | <bond atomRefs2="a12 a35" order="1"/> | |
| 89 | <bond atomRefs2="a17 a36" order="1"/> | |
| 90 | <bond atomRefs2="a34 a37" order="3"/> | |
| 91 | <bond atomRefs2="a35 a38" order="3"/> | |
| 92 | <bond atomRefs2="a36 a39" order="3"/> | |
| 93 | </bondArray> | |
| 94 | <propertyList> | |
| 95 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 96 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">335.3581</scalar> | |
| 97 | </property> | |
| 98 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 99 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">335.1058621</scalar> | |
| 100 | </property> | |
| 101 | </propertyList> | |
| 102 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_tris_4-dimethylaminophenyl_methanol"> | |
| 7 | <formula concise=" C 25 H 31 N 3 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3"/> | |
| 9 | <name convention="IUPAC">Tris(4-dimethylaminophenyl)methanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.066573" y3="3.274088" z3="-0.855595"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.293579" y3="2.023925" z3="-0.374400"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.303257" y3="1.497192" z3="0.772191"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.278127" y3="2.253457" z3="1.427439"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.641641" y3="3.506148" z3="0.954418"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.042431" y3="4.036244" z3="-0.197448"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.940388" y3="-0.930115" z3="0.850854"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.671332" y3="-0.774090" z3="-0.326998"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.586391" y3="-1.736304" z3="-0.729519"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.142218" y3="-2.082225" z3="1.614031"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.055054" y3="-3.049004" z3="1.222665"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.796510" y3="-2.888315" z3="0.042249"/> | |
| 23 | <atom id="a13" elementType="C" x3="2.609030" y3="0.189411" z3="1.497594"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.481201" y3="-0.281131" z3="0.821155"/> | |
| 25 | <atom id="a15" elementType="C" x3="1.664351" y3="-1.092978" z3="-0.298948"/> | |
| 26 | <atom id="a16" elementType="C" x3="2.936551" y3="-1.446228" z3="-0.723839"/> | |
| 27 | <atom id="a17" elementType="C" x3="4.069586" y3="-0.990240" z3="-0.034351"/> | |
| 28 | <atom id="a18" elementType="C" x3="3.885234" y3="-0.160432" z3="1.081428"/> | |
| 29 | <atom id="a19" elementType="C" x3="0.082412" y3="0.118228" z3="1.296049"/> | |
| 30 | <atom id="a20" elementType="O" x3="0.084227" y3="0.233564" z3="2.719032"/> | |
| 31 | <atom id="a21" elementType="H" x3="1.063526" y3="1.445394" z3="-0.901903"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.765834" y3="1.862112" z3="2.328148"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.403012" y3="4.087632" z3="1.496179"/> | |
| 34 | <atom id="a24" elementType="H" x3="-1.520850" y3="0.123670" z3="-0.941458"/> | |
| 35 | <atom id="a25" elementType="H" x3="-3.145364" y3="-1.590808" z3="-1.666404"/> | |
| 36 | <atom id="a26" elementType="H" x3="-0.567922" y3="-2.224349" z3="2.541330"/> | |
| 37 | <atom id="a27" elementType="H" x3="2.490791" y3="0.850825" z3="2.365030"/> | |
| 38 | <atom id="a28" elementType="H" x3="0.790372" y3="-1.459934" z3="-0.853479"/> | |
| 39 | <atom id="a29" elementType="H" x3="3.051310" y3="-2.084890" z3="-1.612699"/> | |
| 40 | <atom id="a30" elementType="H" x3="4.757390" y3="0.228124" z3="1.629072"/> | |
| 41 | <atom id="a31" elementType="H" x3="0.208418" y3="-0.647992" z3="3.055090"/> | |
| 42 | <atom id="a32" elementType="N" x3="-1.340441" y3="5.384181" z3="-0.629358"/> | |
| 43 | <atom id="a33" elementType="N" x3="-3.667335" y3="-3.942319" z3="-0.427415"/> | |
| 44 | <atom id="a34" elementType="N" x3="5.396852" y3="-1.270258" z3="-0.534178"/> | |
| 45 | <atom id="a35" elementType="H" x3="0.428931" y3="3.669508" z3="-1.755179"/> | |
| 46 | <atom id="a36" elementType="H" x3="-2.190508" y3="-3.949434" z3="1.840789"/> | |
| 47 | <atom id="a37" elementType="C" x3="-2.652414" y3="5.931000" z3="-0.214393"/> | |
| 48 | <atom id="a38" elementType="C" x3="-1.040774" y3="5.701832" z3="-2.044174"/> | |
| 49 | <atom id="a39" elementType="C" x3="-4.717097" y3="-3.546789" z3="-1.394054"/> | |
| 50 | <atom id="a40" elementType="C" x3="-4.195116" y3="-4.866337" z3="0.602542"/> | |
| 51 | <atom id="a41" elementType="C" x3="5.537992" y3="-2.474460" z3="-1.384364"/> | |
| 52 | <atom id="a42" elementType="C" x3="6.504310" y3="-1.159188" z3="0.442508"/> | |
| 53 | <atom id="a43" elementType="H" x3="-3.490505" y3="5.559393" z3="-0.823371"/> | |
| 54 | <atom id="a44" elementType="H" x3="-2.619186" y3="7.024511" z3="-0.303944"/> | |
| 55 | <atom id="a45" elementType="H" x3="-2.856438" y3="5.677096" z3="0.838056"/> | |
| 56 | <atom id="a46" elementType="H" x3="-0.065464" y3="5.278447" z3="-2.332722"/> | |
| 57 | <atom id="a47" elementType="H" x3="-0.987667" y3="6.792778" z3="-2.153403"/> | |
| 58 | <atom id="a48" elementType="H" x3="-1.798624" y3="5.320550" z3="-2.745344"/> | |
| 59 | <atom id="a49" elementType="H" x3="-5.068359" y3="-4.447037" z3="-1.914686"/> | |
| 60 | <atom id="a50" elementType="H" x3="-4.305083" y3="-2.853169" z3="-2.144340"/> | |
| 61 | <atom id="a51" elementType="H" x3="-5.583331" y3="-3.060869" z3="-0.919852"/> | |
| 62 | <atom id="a52" elementType="H" x3="-3.399673" y3="-5.142482" z3="1.313060"/> | |
| 63 | <atom id="a53" elementType="H" x3="-4.543663" y3="-5.780708" z3="0.105260"/> | |
| 64 | <atom id="a54" elementType="H" x3="-5.033547" y3="-4.443401" z3="1.176561"/> | |
| 65 | <atom id="a55" elementType="H" x3="4.701324" y3="-2.538725" z3="-2.098238"/> | |
| 66 | <atom id="a56" elementType="H" x3="5.567408" y3="-3.411891" z3="-0.808420"/> | |
| 67 | <atom id="a57" elementType="H" x3="6.471420" y3="-2.390966" z3="-1.955898"/> | |
| 68 | <atom id="a58" elementType="H" x3="7.447502" y3="-1.057727" z3="-0.109739"/> | |
| 69 | <atom id="a59" elementType="H" x3="6.585149" y3="-2.031926" z3="1.108171"/> | |
| 70 | <atom id="a60" elementType="H" x3="6.373258" y3="-0.262591" z3="1.069210"/> | |
| 71 | </atomArray> | |
| 72 | <bondArray> | |
| 73 | <bond atomRefs2="a1 a2" order="1"/> | |
| 74 | <bond atomRefs2="a2 a3" order="2"/> | |
| 75 | <bond atomRefs2="a3 a4" order="1"/> | |
| 76 | <bond atomRefs2="a4 a5" order="2"/> | |
| 77 | <bond atomRefs2="a5 a6" order="1"/> | |
| 78 | <bond atomRefs2="a6 a1" order="2"/> | |
| 79 | <bond atomRefs2="a7 a8" order="2"/> | |
| 80 | <bond atomRefs2="a8 a9" order="1"/> | |
| 81 | <bond atomRefs2="a7 a10" order="1"/> | |
| 82 | <bond atomRefs2="a10 a11" order="2"/> | |
| 83 | <bond atomRefs2="a11 a12" order="1"/> | |
| 84 | <bond atomRefs2="a12 a9" order="2"/> | |
| 85 | <bond atomRefs2="a13 a14" order="2"/> | |
| 86 | <bond atomRefs2="a14 a15" order="1"/> | |
| 87 | <bond atomRefs2="a15 a16" order="2"/> | |
| 88 | <bond atomRefs2="a16 a17" order="1"/> | |
| 89 | <bond atomRefs2="a17 a18" order="2"/> | |
| 90 | <bond atomRefs2="a18 a13" order="1"/> | |
| 91 | <bond atomRefs2="a3 a19" order="1"/> | |
| 92 | <bond atomRefs2="a19 a7" order="1"/> | |
| 93 | <bond atomRefs2="a19 a14" order="1"/> | |
| 94 | <bond atomRefs2="a19 a20" order="1"/> | |
| 95 | <bond atomRefs2="a2 a21" order="1"/> | |
| 96 | <bond atomRefs2="a4 a22" order="1"/> | |
| 97 | <bond atomRefs2="a5 a23" order="1"/> | |
| 98 | <bond atomRefs2="a8 a24" order="1"/> | |
| 99 | <bond atomRefs2="a9 a25" order="1"/> | |
| 100 | <bond atomRefs2="a10 a26" order="1"/> | |
| 101 | <bond atomRefs2="a13 a27" order="1"/> | |
| 102 | <bond atomRefs2="a15 a28" order="1"/> | |
| 103 | <bond atomRefs2="a16 a29" order="1"/> | |
| 104 | <bond atomRefs2="a18 a30" order="1"/> | |
| 105 | <bond atomRefs2="a20 a31" order="1"/> | |
| 106 | <bond atomRefs2="a6 a32" order="1"/> | |
| 107 | <bond atomRefs2="a12 a33" order="1"/> | |
| 108 | <bond atomRefs2="a17 a34" order="1"/> | |
| 109 | <bond atomRefs2="a1 a35" order="1"/> | |
| 110 | <bond atomRefs2="a11 a36" order="1"/> | |
| 111 | <bond atomRefs2="a32 a37" order="1"/> | |
| 112 | <bond atomRefs2="a32 a38" order="1"/> | |
| 113 | <bond atomRefs2="a33 a39" order="1"/> | |
| 114 | <bond atomRefs2="a33 a40" order="1"/> | |
| 115 | <bond atomRefs2="a34 a41" order="1"/> | |
| 116 | <bond atomRefs2="a34 a42" order="1"/> | |
| 117 | <bond atomRefs2="a37 a43" order="1"/> | |
| 118 | <bond atomRefs2="a37 a44" order="1"/> | |
| 119 | <bond atomRefs2="a37 a45" order="1"/> | |
| 120 | <bond atomRefs2="a38 a46" order="1"/> | |
| 121 | <bond atomRefs2="a38 a47" order="1"/> | |
| 122 | <bond atomRefs2="a38 a48" order="1"/> | |
| 123 | <bond atomRefs2="a39 a49" order="1"/> | |
| 124 | <bond atomRefs2="a39 a50" order="1"/> | |
| 125 | <bond atomRefs2="a39 a51" order="1"/> | |
| 126 | <bond atomRefs2="a40 a52" order="1"/> | |
| 127 | <bond atomRefs2="a40 a53" order="1"/> | |
| 128 | <bond atomRefs2="a40 a54" order="1"/> | |
| 129 | <bond atomRefs2="a41 a55" order="1"/> | |
| 130 | <bond atomRefs2="a41 a56" order="1"/> | |
| 131 | <bond atomRefs2="a41 a57" order="1"/> | |
| 132 | <bond atomRefs2="a42 a58" order="1"/> | |
| 133 | <bond atomRefs2="a42 a59" order="1"/> | |
| 134 | <bond atomRefs2="a42 a60" order="1"/> | |
| 135 | </bondArray> | |
| 136 | <propertyList> | |
| 137 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 138 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">389.5331</scalar> | |
| 139 | </property> | |
| 140 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 141 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">389.2467126</scalar> | |
| 142 | </property> | |
| 143 | </propertyList> | |
| 144 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "carbamides") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Carbamides</title> | |
| 4 | <title xml:lang="de">Carbamides</title> | |
| 5 | <title xml:lang="es">Carbamidas</title> | |
| 6 | <title xml:lang="fr">Carbamides</title> | |
| 7 | <title xml:lang="nl">Carbamides</title> | |
| 8 | <title xml:lang="tw">Carbamides 羰基胺類</title> | |
| 9 | <entry id="CS_urea"> | |
| 10 | <name xml:lang="en">Urea</name> | |
| 11 | <name xml:lang="de">Harnstoff</name> | |
| 12 | <name xml:lang="fr">Urée</name> | |
| 13 | <name xml:lang="tw">Urea 尿素</name> | |
| 14 | <filename>urea</filename> | |
| 15 | <authors>Jerome Pansanel</authors> | |
| 16 | <date>2006-07-13</date> | |
| 17 | </entry> | |
| 18 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_urea"> | |
| 7 | <formula concise=" C 1 H 4 N 2 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH4N2O/c2-1(3)4/h(H4,2,3,4)"/> | |
| 9 | <name convention="IUPAC">Urea</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="1.227310" y3="0.092854" z3="-0.046085"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.118994" y3="0.480821" z3="0.054038"/> | |
| 13 | <atom id="a3" elementType="N" x3="-1.127519" y3="-0.495405" z3="0.000588"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.413635" y3="1.669913" z3="0.187877"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.489787" y3="-0.855207" z3="-0.153599"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.936521" y3="0.782862" z3="-0.007714"/> | |
| 17 | <atom id="a7" elementType="H" x3="-2.075843" y3="-0.219289" z3="0.071139"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.917626" y3="-1.456549" z3="-0.106245"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a2 a3" order="1"/> | |
| 23 | <bond atomRefs2="a2 a4" order="2"/> | |
| 24 | <bond atomRefs2="a1 a5" order="1"/> | |
| 25 | <bond atomRefs2="a1 a6" order="1"/> | |
| 26 | <bond atomRefs2="a3 a7" order="1"/> | |
| 27 | <bond atomRefs2="a3 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">60.0553</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">60.0323628</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">135</scalar> | |
| 38 | </property> | |
| 39 | </propertyList> | |
| 40 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "carbohydrates") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-allose"> | |
| 7 | <formula concise=" C 6 H 12 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2R,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.799872" y3="-0.747259" z3="-0.080575"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.611314" y3="0.243483" z3="-0.137244"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.253909" y3="-0.504541" z3="0.016778"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.962841" y3="0.474005" z3="-0.098760"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.311779" y3="-0.286756" z3="0.102862"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.484153" y3="0.670547" z3="-0.118715"/> | |
| 17 | <atom id="a7" elementType="O" x3="1.572376" y3="0.912293" z3="-1.387251"/> | |
| 18 | <atom id="a8" elementType="O" x3="0.302963" y3="-1.114855" z3="1.289021"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.055056" y3="1.074341" z3="-1.370667"/> | |
| 20 | <atom id="a10" elementType="O" x3="-2.339155" y3="-0.944273" z3="1.350290"/> | |
| 21 | <atom id="a11" elementType="O" x3="-4.147905" y3="1.105836" z3="0.793258"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.859637" y3="-1.364324" z3="-0.995118"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.708826" y3="1.013179" z3="0.669532"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.170706" y3="-1.297880" z3="-0.767162"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.867372" y3="1.277705" z3="0.673343"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.392049" y3="-1.137672" z3="-0.613523"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.694090" y3="0.955341" z3="-1.161184"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.439897" y3="1.262305" z3="-1.542897"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.585183" y3="-1.415540" z3="1.484748"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.167385" y3="1.308055" z3="-1.636946"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.575809" y3="-0.305867" z3="2.015011"/> | |
| 32 | <atom id="a22" elementType="O" x3="4.030610" y3="-0.073941" z3="-0.063971"/> | |
| 33 | <atom id="a23" elementType="H" x3="2.708495" y3="-1.428029" z3="0.786438"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.124170" y3="0.323847" z3="0.792729"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a2 a7" order="1"/> | |
| 43 | <bond atomRefs2="a3 a8" order="1"/> | |
| 44 | <bond atomRefs2="a4 a9" order="1"/> | |
| 45 | <bond atomRefs2="a5 a10" order="1"/> | |
| 46 | <bond atomRefs2="a6 a11" order="2"/> | |
| 47 | <bond atomRefs2="a1 a12" order="1"/> | |
| 48 | <bond atomRefs2="a2 a13" order="1"/> | |
| 49 | <bond atomRefs2="a3 a14" order="1"/> | |
| 50 | <bond atomRefs2="a4 a15" order="1"/> | |
| 51 | <bond atomRefs2="a5 a16" order="1"/> | |
| 52 | <bond atomRefs2="a6 a17" order="1"/> | |
| 53 | <bond atomRefs2="a7 a18" order="1"/> | |
| 54 | <bond atomRefs2="a8 a19" order="1"/> | |
| 55 | <bond atomRefs2="a9 a20" order="1"/> | |
| 56 | <bond atomRefs2="a10 a21" order="1"/> | |
| 57 | <bond atomRefs2="a1 a22" order="1"/> | |
| 58 | <bond atomRefs2="a1 a23" order="1"/> | |
| 59 | <bond atomRefs2="a22 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:mp" title="Melting point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">144</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-altrose"> | |
| 7 | <formula concise=" C 6 H 12 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2S,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.844016" y3="-0.607320" z3="0.244481"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.621673" y3="0.317320" z3="0.040742"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.285138" y3="-0.459560" z3="0.222985"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.942193" y3="0.496214" z3="0.059225"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.276014" y3="-0.279099" z3="0.263727"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.433618" y3="0.715366" z3="0.362653"/> | |
| 17 | <atom id="a7" elementType="O" x3="4.052508" y3="0.093747" z3="0.318020"/> | |
| 18 | <atom id="a8" elementType="O" x3="1.653294" y3="0.943933" z3="-1.228918"/> | |
| 19 | <atom id="a9" elementType="O" x3="0.316276" y3="-1.011838" z3="1.522513"/> | |
| 20 | <atom id="a10" elementType="O" x3="-0.996285" y3="1.085251" z3="-1.218936"/> | |
| 21 | <atom id="a11" elementType="O" x3="-2.467251" y3="-1.297856" z3="-0.680288"/> | |
| 22 | <atom id="a12" elementType="O" x3="-4.379481" y3="0.711022" z3="-0.386208"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.890967" y3="-1.380804" z3="-0.549355"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.799338" y3="-1.123411" z3="1.219286"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.666217" y3="1.191876" z3="0.731341"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.224534" y3="-1.285574" z3="-0.529743"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.880618" y3="1.307968" z3="0.827599"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.218319" y3="-0.858439" z3="1.220732"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.360303" y3="1.456691" z3="1.174884"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.130889" y3="0.622640" z3="-0.466765"/> | |
| 31 | <atom id="a21" elementType="H" x3="1.780590" y3="0.264093" z3="-1.882588"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.534438" y3="-1.418256" z3="1.656792"/> | |
| 33 | <atom id="a23" elementType="H" x3="-0.111489" y3="1.400838" z3="-1.409548"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.665432" y3="-0.884804" z3="-1.512634"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a1 a7" order="1"/> | |
| 43 | <bond atomRefs2="a2 a8" order="1"/> | |
| 44 | <bond atomRefs2="a3 a9" order="1"/> | |
| 45 | <bond atomRefs2="a4 a10" order="1"/> | |
| 46 | <bond atomRefs2="a5 a11" order="1"/> | |
| 47 | <bond atomRefs2="a6 a12" order="2"/> | |
| 48 | <bond atomRefs2="a1 a13" order="1"/> | |
| 49 | <bond atomRefs2="a1 a14" order="1"/> | |
| 50 | <bond atomRefs2="a2 a15" order="1"/> | |
| 51 | <bond atomRefs2="a3 a16" order="1"/> | |
| 52 | <bond atomRefs2="a4 a17" order="1"/> | |
| 53 | <bond atomRefs2="a5 a18" order="1"/> | |
| 54 | <bond atomRefs2="a6 a19" order="1"/> | |
| 55 | <bond atomRefs2="a7 a20" order="1"/> | |
| 56 | <bond atomRefs2="a8 a21" order="1"/> | |
| 57 | <bond atomRefs2="a9 a22" order="1"/> | |
| 58 | <bond atomRefs2="a10 a23" order="1"/> | |
| 59 | <bond atomRefs2="a11 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-arabinose"> | |
| 7 | <formula concise=" C 5 H 10 O 5 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2S,3R,4R)-2,3,4,5-Tetrahydroxypentanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.099991" y3="-0.851454" z3="0.267398"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.030984" y3="0.199264" z3="-0.120488"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.409486" y3="-0.357870" z3="0.088698"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.473955" y3="0.750240" z3="-0.180863"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.799187" y3="0.093106" z3="-0.564109"/> | |
| 16 | <atom id="a6" elementType="O" x3="3.383900" y3="-0.305695" z3="0.372846"/> | |
| 17 | <atom id="a7" elementType="O" x3="1.221621" y3="0.642256" z3="-1.444131"/> | |
| 18 | <atom id="a8" elementType="O" x3="-0.583313" y3="-0.941957" z3="1.353828"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.555484" y3="1.667598" z3="0.878402"/> | |
| 20 | <atom id="a10" elementType="O" x3="-3.812200" y3="0.214826" z3="0.081143"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.097264" y3="-1.700205" z3="-0.446317"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.922740" y3="-1.259779" z3="1.277572"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.170657" y3="1.141959" z3="0.459468"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.586846" y3="-1.223472" z3="-0.592610"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.142166" y3="1.396829" z3="-1.028005"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.787158" y3="-0.514152" z3="-1.483466"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.575894" y3="0.142201" z3="-0.442372"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.131707" y3="-0.111963" z3="-2.014946"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.337197" y3="-0.295566" z3="2.005763"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.147766" y3="1.313833" z3="1.532189"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a1 a6" order="1"/> | |
| 38 | <bond atomRefs2="a2 a7" order="1"/> | |
| 39 | <bond atomRefs2="a3 a8" order="1"/> | |
| 40 | <bond atomRefs2="a4 a9" order="1"/> | |
| 41 | <bond atomRefs2="a5 a10" order="2"/> | |
| 42 | <bond atomRefs2="a1 a11" order="1"/> | |
| 43 | <bond atomRefs2="a1 a12" order="1"/> | |
| 44 | <bond atomRefs2="a2 a13" order="1"/> | |
| 45 | <bond atomRefs2="a3 a14" order="1"/> | |
| 46 | <bond atomRefs2="a4 a15" order="1"/> | |
| 47 | <bond atomRefs2="a5 a16" order="1"/> | |
| 48 | <bond atomRefs2="a6 a17" order="1"/> | |
| 49 | <bond atomRefs2="a7 a18" order="1"/> | |
| 50 | <bond atomRefs2="a8 a19" order="1"/> | |
| 51 | <bond atomRefs2="a9 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">150.1299</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">150.0528234</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-erythrose"> | |
| 7 | <formula concise=" C 4 H 8 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2R,3R)-2,3,4-Trihydroxybutanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.392212" y3="-0.319822" z3="-0.029938"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.480517" y3="0.967800" z3="-0.068045"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.412785" y3="-0.094652" z3="0.360616"/> | |
| 14 | <atom id="a4" elementType="O" x3="0.681065" y3="-0.808639" z3="-1.316335"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.299038" y3="-1.399351" z3="0.838090"/> | |
| 16 | <atom id="a6" elementType="O" x3="-0.567818" y3="1.588202" z3="1.189325"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.547012" y3="0.713360" z3="-0.272438"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.069523" y3="1.949969" z3="-1.112821"/> | |
| 19 | <atom id="a9" elementType="O" x3="0.560478" y3="-2.446148" z3="1.186813"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.205766" y3="-1.789866" z3="0.333587"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.906615" y3="2.595922" z3="-0.801584"/> | |
| 22 | <atom id="a12" elementType="O" x3="-0.391853" y3="2.023508" z3="-2.225049"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.902075" y3="-2.817235" z3="0.382050"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.604470" y3="-0.986607" z3="1.815486"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.316086" y3="1.770151" z3="1.486374"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.144364" y3="-0.946592" z3="-1.766130"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a1 a3" order="1"/> | |
| 31 | <bond atomRefs2="a1 a4" order="1"/> | |
| 32 | <bond atomRefs2="a1 a5" order="1"/> | |
| 33 | <bond atomRefs2="a2 a6" order="1"/> | |
| 34 | <bond atomRefs2="a2 a7" order="1"/> | |
| 35 | <bond atomRefs2="a2 a8" order="1"/> | |
| 36 | <bond atomRefs2="a5 a9" order="1"/> | |
| 37 | <bond atomRefs2="a5 a10" order="1"/> | |
| 38 | <bond atomRefs2="a8 a11" order="1"/> | |
| 39 | <bond atomRefs2="a8 a12" order="2"/> | |
| 40 | <bond atomRefs2="a9 a13" order="1"/> | |
| 41 | <bond atomRefs2="a5 a14" order="1"/> | |
| 42 | <bond atomRefs2="a6 a15" order="1"/> | |
| 43 | <bond atomRefs2="a4 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">120.1039</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">120.0422587</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-erythrulose"> | |
| 7 | <formula concise=" C 4 H 8 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(3R)-1,3,4-Trihydroxybutan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.646064" y3="0.645725" z3="-0.138171"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.435368" y3="-0.392143" z3="0.202781"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.195045" y3="1.800760" z3="-1.024438"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.782615" y3="0.559551" z3="0.281281"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.134411" y3="-1.627754" z3="0.939630"/> | |
| 16 | <atom id="a6" elementType="O" x3="1.061702" y3="-0.735645" z3="-1.017235"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.964618" y3="2.961525" z3="-0.904296"/> | |
| 18 | <atom id="a8" elementType="O" x3="0.885809" y3="-2.483032" z3="1.378370"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.190161" y3="0.122669" z3="0.850302"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.164620" y3="1.451246" z3="-2.076309"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.819213" y3="2.140988" z3="-0.749876"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.729735" y3="-2.269118" z3="0.265534"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.783800" y3="-1.314868" z3="1.778898"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.555708" y3="-1.530208" z3="-0.859904"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.329265" y3="-2.054579" z3="2.100053"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.876316" y3="2.724883" z3="-1.026621"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a1 a3" order="1"/> | |
| 31 | <bond atomRefs2="a1 a4" order="2"/> | |
| 32 | <bond atomRefs2="a2 a5" order="1"/> | |
| 33 | <bond atomRefs2="a2 a6" order="1"/> | |
| 34 | <bond atomRefs2="a3 a7" order="1"/> | |
| 35 | <bond atomRefs2="a5 a8" order="1"/> | |
| 36 | <bond atomRefs2="a2 a9" order="1"/> | |
| 37 | <bond atomRefs2="a3 a10" order="1"/> | |
| 38 | <bond atomRefs2="a3 a11" order="1"/> | |
| 39 | <bond atomRefs2="a5 a12" order="1"/> | |
| 40 | <bond atomRefs2="a5 a13" order="1"/> | |
| 41 | <bond atomRefs2="a6 a14" order="1"/> | |
| 42 | <bond atomRefs2="a8 a15" order="1"/> | |
| 43 | <bond atomRefs2="a7 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">120.1039</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">120.0422587</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-fructose"> | |
| 7 | <formula concise=" C 6 H 12 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(3S,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.937548" y3="-0.986744" z3="-0.157164"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.082109" y3="-0.409947" z3="0.685503"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.710283" y3="-0.056766" z3="2.120532"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.373852" y3="-1.857968" z3="-1.165137"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.325709" y3="-1.669348" z3="0.479607"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.062339" y3="0.188170" z3="-0.710245"/> | |
| 17 | <atom id="a7" elementType="O" x3="-3.205556" y3="-0.267207" z3="0.246690"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.485278" y3="0.953960" z3="2.693951"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.682521" y3="0.348436" z3="2.175537"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.744616" y3="-0.980203" z3="2.732732"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.455528" y3="-0.112747" z3="-0.507101"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.328600" y3="1.141872" z3="-0.195436"/> | |
| 23 | <atom id="a13" elementType="O" x3="-0.365041" y3="0.489177" z3="-2.046597"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.713758" y3="-1.108634" z3="-0.937995"/> | |
| 25 | <atom id="a15" elementType="C" x3="2.315838" y3="1.003917" z3="-1.147158"/> | |
| 26 | <atom id="a16" elementType="O" x3="1.747514" y3="-0.300313" z3="0.856331"/> | |
| 27 | <atom id="a17" elementType="O" x3="3.658441" y3="0.966728" z3="-0.755358"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.991436" y3="2.009743" z3="-0.823802"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.775703" y3="0.556883" z3="1.265086"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.400110" y3="0.723820" z3="2.582130"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.098528" y3="-0.252171" z3="-2.578703"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.073763" y3="-1.429311" z3="-1.645980"/> | |
| 33 | <atom id="a23" elementType="H" x3="2.234023" y3="0.959121" z3="-2.250327"/> | |
| 34 | <atom id="a24" elementType="H" x3="3.983613" y3="0.089531" z3="-0.917097"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a1 a4" order="1"/> | |
| 40 | <bond atomRefs2="a1 a5" order="1"/> | |
| 41 | <bond atomRefs2="a1 a6" order="1"/> | |
| 42 | <bond atomRefs2="a2 a7" order="2"/> | |
| 43 | <bond atomRefs2="a3 a8" order="1"/> | |
| 44 | <bond atomRefs2="a3 a9" order="1"/> | |
| 45 | <bond atomRefs2="a3 a10" order="1"/> | |
| 46 | <bond atomRefs2="a6 a11" order="1"/> | |
| 47 | <bond atomRefs2="a6 a12" order="1"/> | |
| 48 | <bond atomRefs2="a6 a13" order="1"/> | |
| 49 | <bond atomRefs2="a11 a14" order="1"/> | |
| 50 | <bond atomRefs2="a11 a15" order="1"/> | |
| 51 | <bond atomRefs2="a11 a16" order="1"/> | |
| 52 | <bond atomRefs2="a15 a17" order="1"/> | |
| 53 | <bond atomRefs2="a15 a18" order="1"/> | |
| 54 | <bond atomRefs2="a16 a19" order="1"/> | |
| 55 | <bond atomRefs2="a8 a20" order="1"/> | |
| 56 | <bond atomRefs2="a13 a21" order="1"/> | |
| 57 | <bond atomRefs2="a4 a22" order="1"/> | |
| 58 | <bond atomRefs2="a15 a23" order="1"/> | |
| 59 | <bond atomRefs2="a17 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-galactose"> | |
| 7 | <formula concise=" C 6 H 12 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.691197" y3="-0.916352" z3="0.175904"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.601796" y3="0.149069" z3="-0.095953"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.185712" y3="-0.494558" z3="-0.029095"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.938850" y3="0.583621" z3="-0.067063"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.339702" y3="-0.062827" z3="0.134625"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.421875" y3="0.984306" z3="-0.132488"/> | |
| 17 | <atom id="a7" elementType="O" x3="3.937871" y3="-0.356171" z3="0.471854"/> | |
| 18 | <atom id="a8" elementType="O" x3="1.848650" y3="0.834905" z3="-1.298660"/> | |
| 19 | <atom id="a9" elementType="O" x3="-2.464798" y3="-0.723472" z3="1.364965"/> | |
| 20 | <atom id="a10" elementType="O" x3="-4.250416" y3="1.310652" z3="0.682276"/> | |
| 21 | <atom id="a11" elementType="O" x3="-0.019229" y3="-1.335930" z3="-1.147755"/> | |
| 22 | <atom id="a12" elementType="O" x3="-0.785303" y3="1.542875" z3="0.958482"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.778436" y3="-1.621895" z3="-0.674999"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.457732" y3="-1.502145" z3="1.082165"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.672771" y3="0.976666" z3="0.654621"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.103981" y3="-1.078509" z3="0.920748"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.922056" y3="1.106174" z3="-1.056479"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.471149" y3="-0.896683" z3="-0.594942"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.412440" y3="1.437502" z3="-1.137094"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.172336" y3="0.218024" z3="-0.247510"/> | |
| 31 | <atom id="a21" elementType="H" x3="1.661610" y3="0.240232" z3="-2.015657"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.531459" y3="-0.060945" z3="2.042724"/> | |
| 33 | <atom id="a23" elementType="H" x3="0.329848" y3="-2.182945" z3="-0.907016"/> | |
| 34 | <atom id="a24" elementType="H" x3="0.115338" y3="1.848406" z3="0.916347"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a1 a7" order="1"/> | |
| 43 | <bond atomRefs2="a2 a8" order="1"/> | |
| 44 | <bond atomRefs2="a5 a9" order="1"/> | |
| 45 | <bond atomRefs2="a6 a10" order="2"/> | |
| 46 | <bond atomRefs2="a3 a11" order="1"/> | |
| 47 | <bond atomRefs2="a4 a12" order="1"/> | |
| 48 | <bond atomRefs2="a1 a13" order="1"/> | |
| 49 | <bond atomRefs2="a1 a14" order="1"/> | |
| 50 | <bond atomRefs2="a2 a15" order="1"/> | |
| 51 | <bond atomRefs2="a3 a16" order="1"/> | |
| 52 | <bond atomRefs2="a4 a17" order="1"/> | |
| 53 | <bond atomRefs2="a5 a18" order="1"/> | |
| 54 | <bond atomRefs2="a6 a19" order="1"/> | |
| 55 | <bond atomRefs2="a7 a20" order="1"/> | |
| 56 | <bond atomRefs2="a8 a21" order="1"/> | |
| 57 | <bond atomRefs2="a9 a22" order="1"/> | |
| 58 | <bond atomRefs2="a11 a23" order="1"/> | |
| 59 | <bond atomRefs2="a12 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-glucose"> | |
| 7 | <formula concise=" C 6 H 12 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.799855" y3="-0.933796" z3="-0.239061"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.710268" y3="0.161754" z3="-0.150358"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.309018" y3="-0.497464" z3="0.016816"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.857744" y3="0.522045" z3="-0.154168"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.228929" y3="-0.212053" z3="-0.053593"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.364310" y3="0.757500" z3="-0.376446"/> | |
| 17 | <atom id="a7" elementType="O" x3="4.096352" y3="-0.409379" z3="-0.177729"/> | |
| 18 | <atom id="a8" elementType="O" x3="1.778799" y3="0.892118" z3="-1.360240"/> | |
| 19 | <atom id="a9" elementType="O" x3="0.293412" y3="-1.075581" z3="1.305600"/> | |
| 20 | <atom id="a10" elementType="O" x3="-2.360241" y3="-0.894911" z3="1.172877"/> | |
| 21 | <atom id="a11" elementType="O" x3="-4.242376" y3="1.026331" z3="0.407067"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.668504" y3="-1.550978" z3="-1.149833"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.755677" y3="-1.601512" z3="0.638990"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.917904" y3="0.839272" z3="0.714049"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.183248" y3="-1.300275" z3="-0.751813"/> | |
| 26 | <atom id="a16" elementType="O" x3="-0.780786" y3="1.609279" z3="0.732085"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.254772" y3="-1.047337" z3="-0.793043"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.339571" y3="1.208534" z3="-1.380940"/> | |
| 29 | <atom id="a19" elementType="H" x3="4.212602" y3="0.151252" z3="-0.934990"/> | |
| 30 | <atom id="a20" elementType="H" x3="1.422529" y3="1.750316" z3="-1.173903"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.601534" y3="-1.388059" z3="1.449019"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.723212" y3="-0.291057" z3="1.811688"/> | |
| 33 | <atom id="a23" elementType="H" x3="-0.799610" y3="1.018326" z3="-1.150651"/> | |
| 34 | <atom id="a24" elementType="H" x3="-0.595084" y3="1.265675" z3="1.598577"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a1 a7" order="1"/> | |
| 43 | <bond atomRefs2="a2 a8" order="1"/> | |
| 44 | <bond atomRefs2="a3 a9" order="1"/> | |
| 45 | <bond atomRefs2="a5 a10" order="1"/> | |
| 46 | <bond atomRefs2="a6 a11" order="2"/> | |
| 47 | <bond atomRefs2="a1 a12" order="1"/> | |
| 48 | <bond atomRefs2="a1 a13" order="1"/> | |
| 49 | <bond atomRefs2="a2 a14" order="1"/> | |
| 50 | <bond atomRefs2="a3 a15" order="1"/> | |
| 51 | <bond atomRefs2="a4 a16" order="1"/> | |
| 52 | <bond atomRefs2="a5 a17" order="1"/> | |
| 53 | <bond atomRefs2="a6 a18" order="1"/> | |
| 54 | <bond atomRefs2="a7 a19" order="1"/> | |
| 55 | <bond atomRefs2="a8 a20" order="1"/> | |
| 56 | <bond atomRefs2="a9 a21" order="1"/> | |
| 57 | <bond atomRefs2="a10 a22" order="1"/> | |
| 58 | <bond atomRefs2="a4 a23" order="1"/> | |
| 59 | <bond atomRefs2="a16 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-glyceraldehyde"> | |
| 7 | <formula concise=" C 3 H 6 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2,3-Dihydroxypropanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.477016" y3="1.557137" z3="0.270210"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.424194" y3="0.331357" z3="0.144146"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.466125" y3="-0.935267" z3="0.172519"/> | |
| 14 | <atom id="a4" elementType="O" x3="1.271396" y3="0.340017" z3="-0.975830"/> | |
| 15 | <atom id="a5" elementType="O" x3="0.250080" y3="-2.094122" z3="0.486865"/> | |
| 16 | <atom id="a6" elementType="O" x3="-0.727108" y3="2.290929" z3="-0.655989"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.910451" y3="1.739421" z3="1.266362"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.156509" y3="0.324640" z3="0.985306"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.004487" y3="-1.060041" z3="-0.787987"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.215774" y3="-0.874713" z3="0.980545"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.747459" y3="0.558144" z3="-1.737850"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.951322" y3="-2.177503" z3="-0.148296"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a2 a4" order="1"/> | |
| 28 | <bond atomRefs2="a3 a5" order="1"/> | |
| 29 | <bond atomRefs2="a1 a6" order="2"/> | |
| 30 | <bond atomRefs2="a1 a7" order="1"/> | |
| 31 | <bond atomRefs2="a2 a8" order="1"/> | |
| 32 | <bond atomRefs2="a3 a9" order="1"/> | |
| 33 | <bond atomRefs2="a3 a10" order="1"/> | |
| 34 | <bond atomRefs2="a4 a11" order="1"/> | |
| 35 | <bond atomRefs2="a5 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">90.0779</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">90.0316941</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-gulose"> | |
| 7 | <formula concise=" C 6 H 12 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2R,3R,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-1.318099" y3="-0.916690" z3="-0.195018"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.801536" y3="-0.478271" z3="-0.180487"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.401588" y3="0.342911" z3="-0.238334"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.022255" y3="-1.824076" z3="-1.229972"/> | |
| 15 | <atom id="a5" elementType="O" x3="-3.699089" y3="-1.540577" z3="-0.330465"/> | |
| 16 | <atom id="a6" elementType="O" x3="-0.440814" y3="0.976176" z3="-1.491187"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.044264" y3="0.008104" z3="0.237334"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.823453" y3="1.314004" z3="0.581049"/> | |
| 19 | <atom id="a9" elementType="O" x3="1.786285" y3="-0.663431" z3="-0.758641"/> | |
| 20 | <atom id="a10" elementType="C" x3="3.319424" y3="1.016011" z3="0.717672"/> | |
| 21 | <atom id="a11" elementType="O" x3="1.270556" y3="1.940529" z3="1.710221"/> | |
| 22 | <atom id="a12" elementType="O" x3="3.854949" y3="0.853403" z3="1.788879"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.081634" y3="-1.520613" z3="0.713009"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.046131" y3="0.175497" z3="-1.037718"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.014956" y3="0.084624" z3="0.748835"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.831955" y3="1.124382" z3="0.431969"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.469045" y3="-1.524627" z3="-2.012898"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.502811" y3="-2.183306" z3="0.340209"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.085447" y3="0.464831" z3="-2.094995"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.981498" y3="-0.633374" z3="1.152443"/> | |
| 31 | <atom id="a21" elementType="H" x3="1.668321" y3="2.081714" z3="-0.212730"/> | |
| 32 | <atom id="a22" elementType="H" x3="1.358999" y3="-1.498870" z3="-0.900159"/> | |
| 33 | <atom id="a23" elementType="H" x3="3.895220" y3="0.949524" z3="-0.218143"/> | |
| 34 | <atom id="a24" elementType="H" x3="1.541495" y3="1.452124" z3="2.479130"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a1 a3" order="1"/> | |
| 39 | <bond atomRefs2="a1 a4" order="1"/> | |
| 40 | <bond atomRefs2="a2 a5" order="1"/> | |
| 41 | <bond atomRefs2="a3 a6" order="1"/> | |
| 42 | <bond atomRefs2="a3 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="1"/> | |
| 44 | <bond atomRefs2="a7 a9" order="1"/> | |
| 45 | <bond atomRefs2="a8 a10" order="1"/> | |
| 46 | <bond atomRefs2="a8 a11" order="1"/> | |
| 47 | <bond atomRefs2="a10 a12" order="2"/> | |
| 48 | <bond atomRefs2="a1 a13" order="1"/> | |
| 49 | <bond atomRefs2="a2 a14" order="1"/> | |
| 50 | <bond atomRefs2="a2 a15" order="1"/> | |
| 51 | <bond atomRefs2="a3 a16" order="1"/> | |
| 52 | <bond atomRefs2="a4 a17" order="1"/> | |
| 53 | <bond atomRefs2="a5 a18" order="1"/> | |
| 54 | <bond atomRefs2="a6 a19" order="1"/> | |
| 55 | <bond atomRefs2="a7 a20" order="1"/> | |
| 56 | <bond atomRefs2="a8 a21" order="1"/> | |
| 57 | <bond atomRefs2="a9 a22" order="1"/> | |
| 58 | <bond atomRefs2="a10 a23" order="1"/> | |
| 59 | <bond atomRefs2="a11 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-idose"> | |
| 7 | <formula concise=" C 6 H 12 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2S,3R,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.767307" y3="-0.857649" z3="-0.085049"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.642857" y3="0.192310" z3="0.091222"/> | |
| 13 | <atom id="a3" elementType="O" x3="3.963167" y3="-0.474784" z3="0.533797"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.938351" y3="-1.085173" z3="-1.156221"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.513350" y3="-1.802393" z3="0.426260"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.632722" y3="0.576130" z3="1.139157"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.259233" y3="-0.433795" z3="-0.245293"/> | |
| 18 | <atom id="a8" elementType="O" x3="1.912314" y3="1.364678" z3="-0.640315"/> | |
| 19 | <atom id="a9" elementType="H" x3="4.219483" y3="0.362887" z3="0.167134"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.906935" y3="0.464006" z3="0.271243"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.194764" y3="-1.425788" z3="0.268488"/> | |
| 22 | <atom id="a12" elementType="O" x3="0.223283" y3="-0.643129" z3="-1.639637"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.946235" y3="1.129933" z3="-1.560745"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.191363" y3="-0.372325" z3="0.542241"/> | |
| 25 | <atom id="a15" elementType="O" x3="-1.266768" y3="1.486971" z3="-0.629418"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.591175" y3="0.931309" z3="1.238423"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.665794" y3="-0.892012" z3="-1.859352"/> | |
| 28 | <atom id="a18" elementType="C" x3="-3.184076" y3="0.470878" z3="1.346345"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.928505" y3="-1.273700" z3="1.145456"/> | |
| 30 | <atom id="a20" elementType="O" x3="-2.729537" y3="-0.941560" z3="-0.621584"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.462454" y3="1.905819" z3="-0.909184"/> | |
| 32 | <atom id="a22" elementType="O" x3="-4.297003" y3="0.733145" z3="0.961462"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.824365" y3="0.834407" z3="2.322603"/> | |
| 34 | <atom id="a24" elementType="H" x3="-3.165093" y3="-0.250163" z3="-1.107032"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a1 a3" order="1"/> | |
| 39 | <bond atomRefs2="a1 a4" order="1"/> | |
| 40 | <bond atomRefs2="a1 a5" order="1"/> | |
| 41 | <bond atomRefs2="a2 a6" order="1"/> | |
| 42 | <bond atomRefs2="a2 a7" order="1"/> | |
| 43 | <bond atomRefs2="a2 a8" order="1"/> | |
| 44 | <bond atomRefs2="a3 a9" order="1"/> | |
| 45 | <bond atomRefs2="a7 a10" order="1"/> | |
| 46 | <bond atomRefs2="a7 a11" order="1"/> | |
| 47 | <bond atomRefs2="a7 a12" order="1"/> | |
| 48 | <bond atomRefs2="a8 a13" order="1"/> | |
| 49 | <bond atomRefs2="a10 a14" order="1"/> | |
| 50 | <bond atomRefs2="a10 a15" order="1"/> | |
| 51 | <bond atomRefs2="a10 a16" order="1"/> | |
| 52 | <bond atomRefs2="a12 a17" order="1"/> | |
| 53 | <bond atomRefs2="a14 a18" order="1"/> | |
| 54 | <bond atomRefs2="a14 a19" order="1"/> | |
| 55 | <bond atomRefs2="a14 a20" order="1"/> | |
| 56 | <bond atomRefs2="a15 a21" order="1"/> | |
| 57 | <bond atomRefs2="a18 a23" order="1"/> | |
| 58 | <bond atomRefs2="a20 a24" order="1"/> | |
| 59 | <bond atomRefs2="a18 a22" order="2"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-lyxose"> | |
| 7 | <formula concise=" C 5 H 10 O 5 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2S,3S,4R)-2,3,4,5-Tetrahydroxypentanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.052827" y3="-0.730988" z3="0.530853"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.017817" y3="0.262764" z3="-0.054552"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.427294" y3="-0.273287" z3="0.152616"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.482186" y3="0.819221" z3="-0.195695"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.877445" y3="0.192747" z3="-0.283264"/> | |
| 16 | <atom id="a6" elementType="O" x3="3.311713" y3="-0.155005" z3="0.728417"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.407280" y3="1.893067" z3="0.705400"/> | |
| 18 | <atom id="a8" elementType="O" x3="-3.660608" y3="0.216529" z3="0.636968"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.148560" y3="-1.634499" z3="-0.105302"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.764870" y3="-1.058555" z3="1.545021"/> | |
| 21 | <atom id="a11" elementType="O" x3="1.316398" y3="0.566120" z3="-1.394273"/> | |
| 22 | <atom id="a12" elementType="O" x3="-0.693068" y3="-1.383726" z3="-0.681882"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.232308" y3="1.310163" z3="-1.165280"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.139482" y3="-0.293781" z3="-1.235140"/> | |
| 25 | <atom id="a15" elementType="H" x3="3.570515" y3="0.256253" z3="-0.087823"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.784101" y3="1.611332" z3="1.531105"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.116057" y3="1.260470" z3="0.435595"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.546883" y3="-0.571757" z3="1.224508"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.100026" y3="-0.194338" z3="-1.921069"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.148128" y3="-2.092730" z3="-0.366202"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a1 a6" order="1"/> | |
| 38 | <bond atomRefs2="a4 a7" order="1"/> | |
| 39 | <bond atomRefs2="a5 a8" order="2"/> | |
| 40 | <bond atomRefs2="a1 a9" order="1"/> | |
| 41 | <bond atomRefs2="a1 a10" order="1"/> | |
| 42 | <bond atomRefs2="a2 a11" order="1"/> | |
| 43 | <bond atomRefs2="a3 a12" order="1"/> | |
| 44 | <bond atomRefs2="a4 a13" order="1"/> | |
| 45 | <bond atomRefs2="a5 a14" order="1"/> | |
| 46 | <bond atomRefs2="a6 a15" order="1"/> | |
| 47 | <bond atomRefs2="a7 a16" order="1"/> | |
| 48 | <bond atomRefs2="a2 a17" order="1"/> | |
| 49 | <bond atomRefs2="a3 a18" order="1"/> | |
| 50 | <bond atomRefs2="a11 a19" order="1"/> | |
| 51 | <bond atomRefs2="a12 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">150.1299</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">150.0528234</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-mannose"> | |
| 7 | <formula concise=" C 6 H 12 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2S,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.873125" y3="-0.539807" z3="0.006974"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.193144" y3="0.080938" z3="0.559016"/> | |
| 13 | <atom id="a3" elementType="C" x3="-3.332836" y3="-0.937218" z3="0.584564"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.047209" y3="-1.099586" z3="-1.273931"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.238077" y3="0.549660" z3="-0.087504"/> | |
| 16 | <atom id="a6" elementType="O" x3="-2.042768" y3="0.537660" z3="1.886323"/> | |
| 17 | <atom id="a7" elementType="O" x3="-3.434148" y3="-1.779435" z3="-0.283879"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.637057" y3="-0.091798" z3="-0.334383"/> | |
| 19 | <atom id="a9" elementType="O" x3="-0.067715" y3="1.535239" z3="-1.039271"/> | |
| 20 | <atom id="a10" elementType="C" x3="2.741940" y3="0.990883" z3="-0.313980"/> | |
| 21 | <atom id="a11" elementType="O" x3="1.971925" y3="-1.007268" z3="0.690576"/> | |
| 22 | <atom id="a12" elementType="O" x3="3.953003" y3="0.532899" z3="-0.845486"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.521776" y3="-1.349661" z3="0.701342"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.512320" y3="0.934324" z3="-0.092124"/> | |
| 25 | <atom id="a15" elementType="H" x3="-4.068790" y3="-0.879816" z3="1.401154"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.867168" y3="-1.598748" z3="-1.244175"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.245002" y3="1.138223" z3="0.865725"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.274526" y3="1.101382" z3="1.883310"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.639100" y3="-0.624948" z3="-1.318167"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.077947" y3="1.117733" z3="-1.892686"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.886467" y3="1.392002" z3="0.708693"/> | |
| 32 | <atom id="a22" elementType="H" x3="2.480134" y3="1.833133" z3="-0.978412"/> | |
| 33 | <atom id="a23" elementType="H" x3="1.270503" y3="-1.649998" z3="0.717549"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.250262" y3="-0.185797" z3="-0.301228"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a1 a4" order="1"/> | |
| 40 | <bond atomRefs2="a1 a5" order="1"/> | |
| 41 | <bond atomRefs2="a2 a6" order="1"/> | |
| 42 | <bond atomRefs2="a3 a7" order="2"/> | |
| 43 | <bond atomRefs2="a5 a8" order="1"/> | |
| 44 | <bond atomRefs2="a5 a9" order="1"/> | |
| 45 | <bond atomRefs2="a8 a10" order="1"/> | |
| 46 | <bond atomRefs2="a8 a11" order="1"/> | |
| 47 | <bond atomRefs2="a10 a12" order="1"/> | |
| 48 | <bond atomRefs2="a1 a13" order="1"/> | |
| 49 | <bond atomRefs2="a2 a14" order="1"/> | |
| 50 | <bond atomRefs2="a3 a15" order="1"/> | |
| 51 | <bond atomRefs2="a4 a16" order="1"/> | |
| 52 | <bond atomRefs2="a5 a17" order="1"/> | |
| 53 | <bond atomRefs2="a6 a18" order="1"/> | |
| 54 | <bond atomRefs2="a8 a19" order="1"/> | |
| 55 | <bond atomRefs2="a9 a20" order="1"/> | |
| 56 | <bond atomRefs2="a10 a21" order="1"/> | |
| 57 | <bond atomRefs2="a10 a22" order="1"/> | |
| 58 | <bond atomRefs2="a11 a23" order="1"/> | |
| 59 | <bond atomRefs2="a12 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-psicose"> | |
| 7 | <formula concise=" C 6 H 12 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1"/> | |
| 9 | <name convention="IUPAC">(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.741920" y3="-0.521742" z3="-0.006561"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.073090" y3="-0.092041" z3="0.637978"/> | |
| 13 | <atom id="a3" elementType="C" x3="-3.247758" y3="-1.023852" z3="0.374730"/> | |
| 14 | <atom id="a4" elementType="H" x3="-0.938680" y3="-0.748838" z3="-1.085035"/> | |
| 15 | <atom id="a5" elementType="O" x3="-0.383735" y3="-1.711493" z3="0.662155"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.373090" y3="0.568027" z3="0.087038"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.176821" y3="0.907118" z3="1.322890"/> | |
| 18 | <atom id="a8" elementType="O" x3="-4.507383" y3="-0.466434" z3="0.612137"/> | |
| 19 | <atom id="a9" elementType="H" x3="-3.105020" y3="-1.948856" z3="0.969797"/> | |
| 20 | <atom id="a10" elementType="H" x3="-3.295982" y3="-1.309413" z3="-0.691363"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.689674" y3="0.084480" z3="-0.596639"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.574661" y3="0.810293" z3="1.159732"/> | |
| 23 | <atom id="a13" elementType="O" x3="-0.021602" y3="1.725045" z3="-0.619082"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.497842" y3="-0.177180" z3="-1.663947"/> | |
| 25 | <atom id="a15" elementType="C" x3="2.783801" y3="1.171923" z3="-0.482184"/> | |
| 26 | <atom id="a16" elementType="O" x3="2.098301" y3="-1.157057" z3="-0.058307"/> | |
| 27 | <atom id="a17" elementType="O" x3="4.051512" y3="0.715567" z3="-0.862117"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.939664" y3="1.489090" z3="0.565344"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.494582" y3="2.064473" z3="-1.069306"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.994245" y3="0.424558" z3="-1.763880"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.634257" y3="-0.980708" z3="0.706925"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.501641" y3="-0.084962" z3="1.481978"/> | |
| 33 | <atom id="a23" elementType="H" x3="-0.650068" y3="2.177422" z3="-0.071853"/> | |
| 34 | <atom id="a24" elementType="H" x3="0.512067" y3="-1.915419" z3="0.389571"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a1 a4" order="1"/> | |
| 40 | <bond atomRefs2="a1 a5" order="1"/> | |
| 41 | <bond atomRefs2="a1 a6" order="1"/> | |
| 42 | <bond atomRefs2="a2 a7" order="2"/> | |
| 43 | <bond atomRefs2="a3 a8" order="1"/> | |
| 44 | <bond atomRefs2="a3 a9" order="1"/> | |
| 45 | <bond atomRefs2="a3 a10" order="1"/> | |
| 46 | <bond atomRefs2="a6 a11" order="1"/> | |
| 47 | <bond atomRefs2="a6 a12" order="1"/> | |
| 48 | <bond atomRefs2="a6 a13" order="1"/> | |
| 49 | <bond atomRefs2="a11 a14" order="1"/> | |
| 50 | <bond atomRefs2="a11 a15" order="1"/> | |
| 51 | <bond atomRefs2="a11 a16" order="1"/> | |
| 52 | <bond atomRefs2="a15 a17" order="1"/> | |
| 53 | <bond atomRefs2="a15 a18" order="1"/> | |
| 54 | <bond atomRefs2="a15 a19" order="1"/> | |
| 55 | <bond atomRefs2="a17 a20" order="1"/> | |
| 56 | <bond atomRefs2="a16 a21" order="1"/> | |
| 57 | <bond atomRefs2="a8 a22" order="1"/> | |
| 58 | <bond atomRefs2="a13 a23" order="1"/> | |
| 59 | <bond atomRefs2="a5 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-ribose"> | |
| 7 | <formula concise=" C 5 H 10 O 5 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2R,3R,4R)-2,3,4,5-Tetrahydroxypentanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.128791" y3="-0.907560" z3="0.130137"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.043792" y3="0.192187" z3="0.028498"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.384616" y3="-0.427916" z3="0.123554"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.478974" y3="0.685300" z3="0.038518"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.866688" y3="0.056435" z3="0.176838"/> | |
| 16 | <atom id="a6" elementType="O" x3="3.398594" y3="-0.379419" z3="0.391147"/> | |
| 17 | <atom id="a7" elementType="O" x3="1.252372" y3="0.836752" z3="-1.208168"/> | |
| 18 | <atom id="a8" elementType="O" x3="-0.561256" y3="-1.188065" z3="1.292515"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.315271" y3="1.467127" z3="-1.122353"/> | |
| 20 | <atom id="a10" elementType="O" x3="-3.642905" y3="-0.016776" z3="-0.745584"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.140826" y3="-1.537105" z3="-0.781243"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.950624" y3="-1.566737" z3="0.997939"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.178106" y3="0.940056" z3="0.851207"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.536504" y3="-1.182459" z3="-0.682245"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.336592" y3="1.436967" z3="0.850374"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.126169" y3="-0.339459" z3="1.170779"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.632951" y3="0.173412" z3="-0.344245"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.501564" y3="1.415426" z3="-1.345141"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.247201" y3="-0.669750" z3="2.024153"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.731443" y3="1.011584" z3="-1.846679"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a1 a6" order="1"/> | |
| 38 | <bond atomRefs2="a2 a7" order="1"/> | |
| 39 | <bond atomRefs2="a3 a8" order="1"/> | |
| 40 | <bond atomRefs2="a4 a9" order="1"/> | |
| 41 | <bond atomRefs2="a5 a10" order="2"/> | |
| 42 | <bond atomRefs2="a1 a11" order="1"/> | |
| 43 | <bond atomRefs2="a1 a12" order="1"/> | |
| 44 | <bond atomRefs2="a2 a13" order="1"/> | |
| 45 | <bond atomRefs2="a3 a14" order="1"/> | |
| 46 | <bond atomRefs2="a4 a15" order="1"/> | |
| 47 | <bond atomRefs2="a5 a16" order="1"/> | |
| 48 | <bond atomRefs2="a6 a17" order="1"/> | |
| 49 | <bond atomRefs2="a7 a18" order="1"/> | |
| 50 | <bond atomRefs2="a8 a19" order="1"/> | |
| 51 | <bond atomRefs2="a9 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">150.1299</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">150.0528234</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-ribulose"> | |
| 7 | <formula concise=" C 5 H 10 O 5 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(3R,4R)-1,3,4,5-Tetrahydroxypentan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.013677" y3="0.274984" z3="0.104512"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.299977" y3="-0.579105" z3="-0.000079"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.208850" y3="-0.642038" z3="0.419735"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.492596" y3="0.201214" z3="0.516803"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.379054" y3="0.196679" z3="-0.718284"/> | |
| 16 | <atom id="a6" elementType="O" x3="0.773140" y3="1.046343" z3="-1.046089"/> | |
| 17 | <atom id="a7" elementType="O" x3="3.392119" y3="0.127024" z3="-0.516065"/> | |
| 18 | <atom id="a8" elementType="O" x3="-0.002971" y3="-1.406525" z3="1.579056"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.756100" y3="0.835112" z3="1.519295"/> | |
| 20 | <atom id="a10" elementType="O" x3="-3.665581" y3="0.707170" z3="-0.530491"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.119291" y3="1.056944" z3="0.893123"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.183602" y3="-1.412108" z3="-0.717288"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.545583" y3="-1.013820" z3="0.987970"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.318980" y3="-1.429791" z3="-0.361405"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.565904" y3="-0.836701" z3="-1.062336"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.854869" y3="0.740610" z3="-1.530856"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.977338" y3="0.510594" z3="-1.803103"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.522542" y3="0.895232" z3="0.026370"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.007754" y3="-0.812951" z3="2.321244"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.590117" y3="1.541134" z3="-0.082113"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a1 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a1 a6" order="1"/> | |
| 38 | <bond atomRefs2="a2 a7" order="1"/> | |
| 39 | <bond atomRefs2="a3 a8" order="1"/> | |
| 40 | <bond atomRefs2="a4 a9" order="2"/> | |
| 41 | <bond atomRefs2="a5 a10" order="1"/> | |
| 42 | <bond atomRefs2="a1 a11" order="1"/> | |
| 43 | <bond atomRefs2="a2 a12" order="1"/> | |
| 44 | <bond atomRefs2="a2 a13" order="1"/> | |
| 45 | <bond atomRefs2="a3 a14" order="1"/> | |
| 46 | <bond atomRefs2="a5 a15" order="1"/> | |
| 47 | <bond atomRefs2="a5 a16" order="1"/> | |
| 48 | <bond atomRefs2="a6 a17" order="1"/> | |
| 49 | <bond atomRefs2="a7 a18" order="1"/> | |
| 50 | <bond atomRefs2="a8 a19" order="1"/> | |
| 51 | <bond atomRefs2="a10 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">150.1299</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">150.0528234</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-sorbose"> | |
| 7 | <formula concise=" C 6 H 12 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1"/> | |
| 9 | <name convention="IUPAC">(3R,4S,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.745637" y3="-0.467789" z3="-0.042824"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.127194" y3="0.019403" z3="0.421921"/> | |
| 13 | <atom id="a3" elementType="C" x3="-3.229318" y3="-1.031486" z3="0.417300"/> | |
| 14 | <atom id="a4" elementType="H" x3="-0.863262" y3="-0.776858" z3="-1.112977"/> | |
| 15 | <atom id="a5" elementType="O" x3="-0.437799" y3="-1.611947" z3="0.722545"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.367195" y3="0.621167" z3="0.024433"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.330854" y3="1.169594" z3="0.761238"/> | |
| 18 | <atom id="a8" elementType="O" x3="-4.526963" y3="-0.517346" z3="0.342867"/> | |
| 19 | <atom id="a9" elementType="H" x3="-3.106090" y3="-1.676582" z3="1.311043"/> | |
| 20 | <atom id="a10" elementType="H" x3="-3.161640" y3="-1.675610" z3="-0.477475"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.670337" y3="0.071987" z3="-0.626864"/> | |
| 22 | <atom id="a12" elementType="O" x3="0.695100" y3="0.992350" z3="1.344825"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.028357" y3="1.520986" z3="-0.544858"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.432079" y3="-0.337476" z3="-1.637679"/> | |
| 25 | <atom id="a15" elementType="C" x3="2.736549" y3="1.185270" z3="-0.732741"/> | |
| 26 | <atom id="a16" elementType="O" x3="2.125708" y3="-1.079556" z3="0.052359"/> | |
| 27 | <atom id="a17" elementType="O" x3="3.954470" y3="0.740909" z3="-1.257724"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.026522" y3="1.582409" z3="0.257313"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.335296" y3="2.024880" z3="-1.332981"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.779071" y3="0.333413" z3="-2.097072"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.599459" y3="-0.787283" z3="0.823531"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.628409" y3="0.128634" z3="1.031813"/> | |
| 33 | <atom id="a23" elementType="H" x3="0.504379" y3="-1.759108" z3="0.610764"/> | |
| 34 | <atom id="a24" elementType="H" x3="-0.097354" y3="1.330041" z3="1.741244"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a1 a4" order="1"/> | |
| 40 | <bond atomRefs2="a1 a5" order="1"/> | |
| 41 | <bond atomRefs2="a1 a6" order="1"/> | |
| 42 | <bond atomRefs2="a2 a7" order="2"/> | |
| 43 | <bond atomRefs2="a3 a8" order="1"/> | |
| 44 | <bond atomRefs2="a3 a9" order="1"/> | |
| 45 | <bond atomRefs2="a3 a10" order="1"/> | |
| 46 | <bond atomRefs2="a6 a11" order="1"/> | |
| 47 | <bond atomRefs2="a6 a12" order="1"/> | |
| 48 | <bond atomRefs2="a6 a13" order="1"/> | |
| 49 | <bond atomRefs2="a11 a14" order="1"/> | |
| 50 | <bond atomRefs2="a11 a15" order="1"/> | |
| 51 | <bond atomRefs2="a11 a16" order="1"/> | |
| 52 | <bond atomRefs2="a15 a17" order="1"/> | |
| 53 | <bond atomRefs2="a15 a18" order="1"/> | |
| 54 | <bond atomRefs2="a15 a19" order="1"/> | |
| 55 | <bond atomRefs2="a17 a20" order="1"/> | |
| 56 | <bond atomRefs2="a16 a21" order="1"/> | |
| 57 | <bond atomRefs2="a8 a22" order="1"/> | |
| 58 | <bond atomRefs2="a5 a23" order="1"/> | |
| 59 | <bond atomRefs2="a12 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-tagatose"> | |
| 7 | <formula concise=" C 6 H 12 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(3S,4S,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.837208" y3="-0.519326" z3="-0.580046"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.228573" y3="-0.135611" z3="-0.045263"/> | |
| 13 | <atom id="a3" elementType="C" x3="-2.737837" y3="-0.962729" z3="1.125305"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.828831" y3="-0.584226" z3="-1.982710"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.583997" y3="-1.567894" z3="-0.297320"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.247436" y3="0.468502" z3="-0.045761"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.863736" y3="0.777279" z3="-0.534254"/> | |
| 18 | <atom id="a8" elementType="O" x3="-4.100643" y3="-0.831290" z3="1.400492"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.133046" y3="-0.717645" z3="2.022585"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.624549" y3="-2.042897" z3="0.920975"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.674056" y3="-0.006663" z3="-0.454900"/> | |
| 22 | <atom id="a12" elementType="O" x3="0.128388" y3="0.671556" z3="1.339186"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.060667" y3="1.492295" z3="-0.447649"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.633777" y3="-0.487225" z3="-1.461244"/> | |
| 25 | <atom id="a15" elementType="C" x3="2.638547" y3="1.202375" z3="-0.469128"/> | |
| 26 | <atom id="a16" elementType="O" x3="2.112643" y3="-1.066398" z3="0.361923"/> | |
| 27 | <atom id="a17" elementType="O" x3="3.979868" y3="0.837950" z3="-0.627725"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.640570" y3="1.741768" z3="0.495797"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.330889" y3="1.916204" z3="-1.257630"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.047865" y3="0.323098" z3="-1.422571"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.601570" y3="-0.694612" z3="1.086706"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.311440" y3="0.094610" z3="1.420322"/> | |
| 33 | <atom id="a23" elementType="H" x3="-1.131273" y3="0.253087" z3="-2.315667"/> | |
| 34 | <atom id="a24" elementType="H" x3="0.284857" y3="-0.162208" z3="1.768579"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a1 a4" order="1"/> | |
| 40 | <bond atomRefs2="a1 a5" order="1"/> | |
| 41 | <bond atomRefs2="a1 a6" order="1"/> | |
| 42 | <bond atomRefs2="a2 a7" order="2"/> | |
| 43 | <bond atomRefs2="a3 a8" order="1"/> | |
| 44 | <bond atomRefs2="a3 a9" order="1"/> | |
| 45 | <bond atomRefs2="a3 a10" order="1"/> | |
| 46 | <bond atomRefs2="a6 a11" order="1"/> | |
| 47 | <bond atomRefs2="a6 a12" order="1"/> | |
| 48 | <bond atomRefs2="a6 a13" order="1"/> | |
| 49 | <bond atomRefs2="a11 a14" order="1"/> | |
| 50 | <bond atomRefs2="a11 a15" order="1"/> | |
| 51 | <bond atomRefs2="a11 a16" order="1"/> | |
| 52 | <bond atomRefs2="a15 a17" order="1"/> | |
| 53 | <bond atomRefs2="a15 a18" order="1"/> | |
| 54 | <bond atomRefs2="a15 a19" order="1"/> | |
| 55 | <bond atomRefs2="a17 a20" order="1"/> | |
| 56 | <bond atomRefs2="a16 a21" order="1"/> | |
| 57 | <bond atomRefs2="a8 a22" order="1"/> | |
| 58 | <bond atomRefs2="a4 a23" order="1"/> | |
| 59 | <bond atomRefs2="a12 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-talose"> | |
| 7 | <formula concise=" C 6 H 12 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2S,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.894330" y3="-0.566852" z3="-0.052401"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.259886" y3="0.006833" z3="0.433756"/> | |
| 13 | <atom id="a3" elementType="C" x3="-3.356252" y3="-1.047719" z3="0.269922"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.109999" y3="-1.012327" z3="-1.375387"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.221643" y3="0.527149" z3="0.006477"/> | |
| 16 | <atom id="a6" elementType="O" x3="-2.141214" y3="0.516271" z3="1.743717"/> | |
| 17 | <atom id="a7" elementType="O" x3="-3.831672" y3="-1.640568" z3="1.209447"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.572533" y3="-0.029847" z3="-0.525389"/> | |
| 19 | <atom id="a9" elementType="O" x3="0.443313" y3="0.984146" z3="1.321609"/> | |
| 20 | <atom id="a10" elementType="C" x3="2.595138" y3="1.115651" z3="-0.716006"/> | |
| 21 | <atom id="a11" elementType="O" x3="2.096974" y3="-1.064579" z3="0.270898"/> | |
| 22 | <atom id="a12" elementType="O" x3="3.684909" y3="0.736833" z3="-1.509148"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.601832" y3="-1.437147" z3="0.586970"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.535808" y3="0.916174" z3="-0.150207"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.691857" y3="-1.248941" z3="-0.758942"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.253146" y3="-1.238380" z3="-1.724636"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.081434" y3="1.396058" z3="-0.629940"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.233086" y3="-0.209046" z3="2.352818"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.396773" y3="-0.560266" z3="-1.496251"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.421296" y3="1.129407" z3="1.708698"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.941377" y3="1.507973" z3="0.260723"/> | |
| 32 | <atom id="a22" elementType="H" x3="2.151951" y3="1.953228" z3="-1.282042"/> | |
| 33 | <atom id="a23" elementType="H" x3="2.214188" y3="-0.720816" z3="1.148839"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.093015" y3="-0.013235" z3="-1.093526"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a1 a4" order="1"/> | |
| 40 | <bond atomRefs2="a1 a5" order="1"/> | |
| 41 | <bond atomRefs2="a2 a6" order="1"/> | |
| 42 | <bond atomRefs2="a3 a7" order="2"/> | |
| 43 | <bond atomRefs2="a5 a8" order="1"/> | |
| 44 | <bond atomRefs2="a5 a9" order="1"/> | |
| 45 | <bond atomRefs2="a8 a10" order="1"/> | |
| 46 | <bond atomRefs2="a8 a11" order="1"/> | |
| 47 | <bond atomRefs2="a10 a12" order="1"/> | |
| 48 | <bond atomRefs2="a1 a13" order="1"/> | |
| 49 | <bond atomRefs2="a2 a14" order="1"/> | |
| 50 | <bond atomRefs2="a3 a15" order="1"/> | |
| 51 | <bond atomRefs2="a4 a16" order="1"/> | |
| 52 | <bond atomRefs2="a5 a17" order="1"/> | |
| 53 | <bond atomRefs2="a6 a18" order="1"/> | |
| 54 | <bond atomRefs2="a8 a19" order="1"/> | |
| 55 | <bond atomRefs2="a9 a20" order="1"/> | |
| 56 | <bond atomRefs2="a10 a21" order="1"/> | |
| 57 | <bond atomRefs2="a10 a22" order="1"/> | |
| 58 | <bond atomRefs2="a11 a23" order="1"/> | |
| 59 | <bond atomRefs2="a12 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-threose"> | |
| 7 | <formula concise=" C 4 H 8 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2S,3R)-2,3,4-Trihydroxybutanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.349471" y3="-0.252145" z3="-0.185846"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.492786" y3="1.027896" z3="0.059824"/> | |
| 13 | <atom id="a3" elementType="O" x3="-0.295714" y3="-0.992829" z3="-1.202840"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.507507" y3="-1.054259" z3="1.128163"/> | |
| 15 | <atom id="a5" elementType="O" x3="-1.810887" y3="0.768101" z3="0.468424"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.471134" y3="1.918876" z3="-1.189527"/> | |
| 17 | <atom id="a7" elementType="O" x3="1.353519" y3="-2.160029" z3="0.971498"/> | |
| 18 | <atom id="a8" elementType="O" x3="0.498325" y3="2.573252" z3="-1.491023"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.354997" y3="0.053457" z3="-0.569608"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.083910" y3="1.580797" z3="0.937859"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.038285" y3="-1.879403" z3="-1.156542"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.446250" y3="-1.509677" z3="1.450244"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.862250" y3="-0.390910" z3="1.940070"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.211329" y3="0.201282" z3="-0.180100"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.384442" y3="1.946730" z3="-1.806064"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.232098" y3="-1.831139" z3="0.825466"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a1 a3" order="1"/> | |
| 31 | <bond atomRefs2="a1 a4" order="1"/> | |
| 32 | <bond atomRefs2="a2 a5" order="1"/> | |
| 33 | <bond atomRefs2="a2 a6" order="1"/> | |
| 34 | <bond atomRefs2="a4 a7" order="1"/> | |
| 35 | <bond atomRefs2="a6 a8" order="2"/> | |
| 36 | <bond atomRefs2="a1 a9" order="1"/> | |
| 37 | <bond atomRefs2="a2 a10" order="1"/> | |
| 38 | <bond atomRefs2="a3 a11" order="1"/> | |
| 39 | <bond atomRefs2="a4 a12" order="1"/> | |
| 40 | <bond atomRefs2="a4 a13" order="1"/> | |
| 41 | <bond atomRefs2="a5 a14" order="1"/> | |
| 42 | <bond atomRefs2="a6 a15" order="1"/> | |
| 43 | <bond atomRefs2="a7 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">120.1039</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">120.0422587</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-xylose"> | |
| 7 | <formula concise=" C 5 H 10 O 5 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2R,3S,4R)-2,3,4,5-Tetrahydroxypentanal</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.019753" y3="-0.696235" z3="0.896996"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.021171" y3="0.261240" z3="0.202894"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.399807" y3="-0.372486" z3="0.172182"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.487595" y3="0.687604" z3="-0.179901"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.859256" y3="0.163242" z3="0.248158"/> | |
| 16 | <atom id="a6" elementType="O" x3="3.218021" y3="-0.059769" z3="1.240675"/> | |
| 17 | <atom id="a7" elementType="O" x3="1.529849" y3="0.494180" z3="-1.094124"/> | |
| 18 | <atom id="a8" elementType="O" x3="-0.495215" y3="-1.502392" z3="-0.654945"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.421022" y3="1.107077" z3="-1.518501"/> | |
| 20 | <atom id="a10" elementType="O" x3="-3.762591" y3="-0.034794" z3="-0.527390"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.209962" y3="-1.593505" z3="0.275925"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.624423" y3="-1.031955" z3="1.871807"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.971923" y3="1.226425" z3="0.765843"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.630092" y3="-0.795018" z3="1.178852"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.284083" y3="1.634234" z3="0.374217"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.985637" y3="-0.031583" z3="1.325187"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.638927" y3="0.209031" z3="0.433329"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.006511" y3="1.187499" z3="-1.475440"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.073780" y3="-1.297069" z3="-1.481568"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.841462" y3="0.444273" z3="-2.054195"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a1 a6" order="1"/> | |
| 38 | <bond atomRefs2="a2 a7" order="1"/> | |
| 39 | <bond atomRefs2="a3 a8" order="1"/> | |
| 40 | <bond atomRefs2="a4 a9" order="1"/> | |
| 41 | <bond atomRefs2="a5 a10" order="2"/> | |
| 42 | <bond atomRefs2="a1 a11" order="1"/> | |
| 43 | <bond atomRefs2="a1 a12" order="1"/> | |
| 44 | <bond atomRefs2="a2 a13" order="1"/> | |
| 45 | <bond atomRefs2="a3 a14" order="1"/> | |
| 46 | <bond atomRefs2="a4 a15" order="1"/> | |
| 47 | <bond atomRefs2="a5 a16" order="1"/> | |
| 48 | <bond atomRefs2="a6 a17" order="1"/> | |
| 49 | <bond atomRefs2="a7 a18" order="1"/> | |
| 50 | <bond atomRefs2="a8 a19" order="1"/> | |
| 51 | <bond atomRefs2="a9 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">150.1299</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">150.0528234</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_d-xylulose"> | |
| 7 | <formula concise=" C 5 H 10 O 5 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1"/> | |
| 9 | <name convention="IUPAC">(3S,4R)-1,3,4,5-Tetrahydroxypentan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.401913" y3="0.004277" z3="0.292334"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.939090" y3="0.346477" z3="-0.080373"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.028180" y3="-0.732773" z3="0.496308"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.364720" y3="-0.068621" z3="0.878279"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.398201" y3="0.132612" z3="-0.223041"/> | |
| 16 | <atom id="a6" elementType="O" x3="3.284979" y3="1.065982" z3="0.069827"/> | |
| 17 | <atom id="a7" elementType="O" x3="0.777514" y3="0.527397" z3="-1.466492"/> | |
| 18 | <atom id="a8" elementType="O" x3="-0.187738" y3="-1.845784" z3="-0.342743"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.569192" y3="0.274072" z3="2.025346"/> | |
| 20 | <atom id="a10" elementType="O" x3="-3.371055" y3="1.096150" z3="0.052775"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.745931" y3="-0.905223" z3="-0.240641"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.502286" y3="-0.179166" z3="1.376528"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.662694" y3="1.352549" z3="0.313992"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.430822" y3="-1.205957" z3="1.397805"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.875861" y3="-0.841189" z3="-0.453098"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.923895" y3="0.514269" z3="-1.146377"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.193412" y3="1.334515" z3="-0.836478"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.152599" y3="-0.227567" z3="-1.906128"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.648946" y3="-1.566181" z3="-1.125897"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.723451" y3="0.924162" z3="0.918075"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a1 a6" order="1"/> | |
| 38 | <bond atomRefs2="a2 a7" order="1"/> | |
| 39 | <bond atomRefs2="a3 a8" order="1"/> | |
| 40 | <bond atomRefs2="a4 a9" order="2"/> | |
| 41 | <bond atomRefs2="a5 a10" order="1"/> | |
| 42 | <bond atomRefs2="a1 a11" order="1"/> | |
| 43 | <bond atomRefs2="a1 a12" order="1"/> | |
| 44 | <bond atomRefs2="a2 a13" order="1"/> | |
| 45 | <bond atomRefs2="a3 a14" order="1"/> | |
| 46 | <bond atomRefs2="a5 a15" order="1"/> | |
| 47 | <bond atomRefs2="a5 a16" order="1"/> | |
| 48 | <bond atomRefs2="a6 a17" order="1"/> | |
| 49 | <bond atomRefs2="a7 a18" order="1"/> | |
| 50 | <bond atomRefs2="a8 a19" order="1"/> | |
| 51 | <bond atomRefs2="a10 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">150.1299</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">150.0528234</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_dihydroxyacetone"> | |
| 7 | <formula concise=" C 3 H 6 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2"/> | |
| 9 | <name convention="IUPAC">1,3-Dihydroxypropan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.236410" y3="-0.520199" z3="-0.003724"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.039631" y3="0.415678" z3="0.100835"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.308312" y3="-0.235000" z3="-0.179611"/> | |
| 14 | <atom id="a4" elementType="O" x3="2.450127" y3="0.106159" z3="-0.296491"/> | |
| 15 | <atom id="a5" elementType="O" x3="0.151715" y3="1.592123" z3="0.386346"/> | |
| 16 | <atom id="a6" elementType="O" x3="-2.402313" y3="0.394488" z3="0.418759"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.110053" y3="-1.231566" z3="-0.839402"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.311869" y3="-1.106282" z3="0.934124"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.346917" y3="-1.258558" z3="0.234294"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.446749" y3="-0.305713" z3="-1.277177"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.563419" y3="0.828248" z3="0.310393"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.358933" y3="1.320621" z3="0.211654"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a1 a4" order="1"/> | |
| 28 | <bond atomRefs2="a2 a5" order="2"/> | |
| 29 | <bond atomRefs2="a3 a6" order="1"/> | |
| 30 | <bond atomRefs2="a1 a7" order="1"/> | |
| 31 | <bond atomRefs2="a1 a8" order="1"/> | |
| 32 | <bond atomRefs2="a3 a9" order="1"/> | |
| 33 | <bond atomRefs2="a3 a10" order="1"/> | |
| 34 | <bond atomRefs2="a4 a11" order="1"/> | |
| 35 | <bond atomRefs2="a6 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">90.0779</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">90.0316941</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">78</scalar> | |
| 46 | </property> | |
| 47 | </propertyList> | |
| 48 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Carbohydrates</title> | |
| 4 | <title xml:lang="de">Kohlenhydrate</title> | |
| 5 | <title xml:lang="es">Hidratos de carbono</title> | |
| 6 | <title xml:lang="fr">Carbohydrates</title> | |
| 7 | <title xml:lang="nl">Koolhydraten</title> | |
| 8 | <title xml:lang="tw">Carbohydrates 碳水化合物</title> | |
| 9 | <entry id="CS_d-allose"> | |
| 10 | <name xml:lang="en">D-Allose</name> | |
| 11 | <name xml:lang="fr">D-Allose</name> | |
| 12 | <name xml:lang="tw">D-Allose D-阿洛糖</name> | |
| 13 | <filename>d-allose</filename> | |
| 14 | <synonym xml:lang="en">D-allo-Hexose</synonym> | |
| 15 | <synonym xml:lang="tw">D-allo-Hexose D-別己糖</synonym> | |
| 16 | <synonym xml:lang="tw">這是種六碳醛糖 (aldohexose)</synonym> | |
| 17 | <authors>Jerome Pansanel</authors> | |
| 18 | <date>2007-10-02</date> | |
| 19 | </entry> | |
| 20 | <entry id="CS_d-altrose"> | |
| 21 | <name xml:lang="en">D-Altrose</name> | |
| 22 | <name xml:lang="fr">D-Altrose</name> | |
| 23 | <name xml:lang="tw">D-Altrose 阿卓糖</name> | |
| 24 | <filename>d-altrose</filename> | |
| 25 | <synonym xml:lang="en">D-altro-Hexose</synonym> | |
| 26 | <synonym xml:lang="tw">D-altro-Hexose </synonym> | |
| 27 | <synonym xml:lang="tw">這是種六碳醛糖 (aldohexose)</synonym> | |
| 28 | <authors>Jerome Pansanel</authors> | |
| 29 | <date>2007-10-02</date> | |
| 30 | </entry> | |
| 31 | <entry id="CS_d-arabinose"> | |
| 32 | <name xml:lang="en">D-Arabinose</name> | |
| 33 | <name xml:lang="fr">D-Arabinose</name> | |
| 34 | <name xml:lang="tw">D-Arabinose 阿拉伯糖/樹膠糖</name> | |
| 35 | <filename>d-arabinose</filename> | |
| 36 | <synonym xml:lang="en">D-arabino-Pentose</synonym> | |
| 37 | <synonym xml:lang="tw">D-arabino-Pentose</synonym> | |
| 38 | <synonym xml:lang="tw">這是種五碳醛糖 (aldopentose)</synonym> | |
| 39 | <authors>Jerome Pansanel</authors> | |
| 40 | <date>2007-10-02</date> | |
| 41 | </entry> | |
| 42 | <entry id="CS_d-erythrose"> | |
| 43 | <name xml:lang="en">D-Erythrose</name> | |
| 44 | <name xml:lang="fr">D-Erythrose</name> | |
| 45 | <name xml:lang="tw">D-Erythrose D-赤藻糖</name> | |
| 46 | <filename>d-erythrose</filename> | |
| 47 | <synonym xml:lang="en">D-erythro-Tetrose</synonym> | |
| 48 | <synonym xml:lang="fr">D-érythro-Tétrose</synonym> | |
| 49 | <synonym xml:lang="tw">D-erythro-Tetrose 赤藻糖/原藻醛糖/丁糖/四碳糖</synonym> | |
| 50 | <synonym xml:lang="tw">這是種四碳醛糖 (aldotetrose)</synonym> | |
| 51 | <authors>Jerome Pansanel</authors> | |
| 52 | <date>2007-10-02</date> | |
| 53 | </entry> | |
| 54 | <entry id="CS_d-erythrulose"> | |
| 55 | <name xml:lang="en">D-Erythrulose</name> | |
| 56 | <name xml:lang="fr">D-Érythrulose</name> | |
| 57 | <name xml:lang="tw">D-Erythrulose 赤藻酮糖</name> | |
| 58 | <filename>d-erythrulose</filename> | |
| 59 | <synonym xml:lang="en">D-glycero-2-Tetrulose</synonym> | |
| 60 | <synonym xml:lang="fr">D-glycéro-2-Tétrulose</synonym> | |
| 61 | <synonym xml:lang="tw">D-glycero-2-Tetrulose</synonym> | |
| 62 | <synonym xml:lang="tw">這是種四碳酮糖 (ketotetrose)</synonym> | |
| 63 | <authors>Jerome Pansanel</authors> | |
| 64 | <date>2007-10-02</date> | |
| 65 | </entry> | |
| 66 | <entry id="CS_d-fructose"> | |
| 67 | <name xml:lang="en">D-Fructose</name> | |
| 68 | <name xml:lang="fr">D-Fructose</name> | |
| 69 | <name xml:lang="tw">D-Fructose D-果糖</name> | |
| 70 | <filename>d-fructose</filename> | |
| 71 | <synonym xml:lang="en">D-arabino-2-Hexulose</synonym> | |
| 72 | <synonym xml:lang="en">D-Levulose</synonym> | |
| 73 | <synonym xml:lang="en">Fruit Sugar</synonym> | |
| 74 | <synonym xml:lang="fr">D-arabino-2-Hexulose</synonym> | |
| 75 | <synonym xml:lang="fr">D-Levulose</synonym> | |
| 76 | <synonym xml:lang="tw">D-arabino-2-Hexulose</synonym> | |
| 77 | <synonym xml:lang="tw">D-Levulose D-左旋糖</synonym> | |
| 78 | <synonym xml:lang="tw">Fruit Sugar 果糖</synonym> | |
| 79 | <synonym xml:lang="tw">這是種六碳酮糖 (ketohexose)</synonym> | |
| 80 | <authors>Jerome Pansanel</authors> | |
| 81 | <date>2007-10-02</date> | |
| 82 | </entry> | |
| 83 | <entry id="CS_d-galactose"> | |
| 84 | <name xml:lang="en">D-Galactose</name> | |
| 85 | <name xml:lang="fr">D-Galactose</name> | |
| 86 | <name xml:lang="tw">D-Galactose D-半乳糖</name> | |
| 87 | <filename>d-galactose</filename> | |
| 88 | <synonym xml:lang="en">D-galacto-Hexose</synonym> | |
| 89 | <synonym xml:lang="fr">D-galacto-Hexose</synonym> | |
| 90 | <synonym xml:lang="tw">D-galacto-Hexose</synonym> | |
| 91 | <synonym xml:lang="tw">這是種六碳醛糖 (aldohexose)</synonym> | |
| 92 | <authors>Jerome Pansanel</authors> | |
| 93 | <date>2007-10-02</date> | |
| 94 | </entry> | |
| 95 | <entry id="CS_d-glucose"> | |
| 96 | <name xml:lang="en">D-Glucose</name> | |
| 97 | <name xml:lang="fr">D-Glucose</name> | |
| 98 | <name xml:lang="tw">D-Glucose D-葡萄糖</name> | |
| 99 | <filename>d-glucose</filename> | |
| 100 | <synonym xml:lang="en">D-gluco-Hexose</synonym> | |
| 101 | <synonym xml:lang="en">Dextrose</synonym> | |
| 102 | <synonym xml:lang="fr">D-gluco-Hexose</synonym> | |
| 103 | <synonym xml:lang="fr">Dextrose</synonym> | |
| 104 | <synonym xml:lang="tw">D-gluco-Hexose</synonym> | |
| 105 | <synonym xml:lang="tw">Dextrose 右旋糖</synonym> | |
| 106 | <synonym xml:lang="tw">這是種六碳醛糖 (aldohexose)</synonym> | |
| 107 | <authors>Jerome Pansanel</authors> | |
| 108 | <date>2007-10-02</date> | |
| 109 | </entry> | |
| 110 | <entry id="CS_d-glyceraldehyde"> | |
| 111 | <name xml:lang="en">D-Glyceraldehyde</name> | |
| 112 | <name xml:lang="fr">D-Glycéraldéhyde</name> | |
| 113 | <name xml:lang="tw">D-Glyceraldehyde D-甘油醛</name> | |
| 114 | <filename>d-glyceraldehyde</filename> | |
| 115 | <synonym xml:lang="en">D-glycero-Triose</synonym> | |
| 116 | <synonym xml:lang="en">D-Glycerose</synonym> | |
| 117 | <synonym xml:lang="fr">D-glycéro-Triose</synonym> | |
| 118 | <synonym xml:lang="fr">D-Glycérose</synonym> | |
| 119 | <synonym xml:lang="tw">D-glycero-Triose</synonym> | |
| 120 | <synonym xml:lang="tw">D-Glycerose D-甘油糖</synonym> | |
| 121 | <synonym xml:lang="tw">這是種三碳醛糖 (aldotriose)</synonym> | |
| 122 | <authors>Jerome Pansanel</authors> | |
| 123 | <date>2007-10-02</date> | |
| 124 | </entry> | |
| 125 | <entry id="CS_d-gulose"> | |
| 126 | <name xml:lang="en">D-Gulose</name> | |
| 127 | <name xml:lang="fr">D-Gulose</name> | |
| 128 | <name xml:lang="tw">D-Gulose 古洛糖</name> | |
| 129 | <filename>d-gulose</filename> | |
| 130 | <synonym xml:lang="en">D-gulo-Hexose</synonym> | |
| 131 | <synonym xml:lang="fr">D-gulo-Hexose</synonym> | |
| 132 | <synonym xml:lang="tw">D-gulo-Hexose</synonym> | |
| 133 | <synonym xml:lang="tw">這是種六碳醛糖 (aldohexose)</synonym> | |
| 134 | <authors>Jerome Pansanel</authors> | |
| 135 | <date>2007-10-02</date> | |
| 136 | </entry> | |
| 137 | <entry id="CS_d-idose"> | |
| 138 | <name xml:lang="en">D-Idose</name> | |
| 139 | <name xml:lang="fr">D-Idose</name> | |
| 140 | <name xml:lang="tw">D-Idose 艾杜糖</name> | |
| 141 | <filename>d-idose</filename> | |
| 142 | <synonym xml:lang="en">D-ido-Hexose</synonym> | |
| 143 | <synonym xml:lang="fr">D-ido-Hexose</synonym> | |
| 144 | <synonym xml:lang="tw">D-ido-Hexose</synonym> | |
| 145 | <synonym xml:lang="tw">這是種六碳醛糖 (aldohexose)</synonym> | |
| 146 | <authors>Jerome Pansanel</authors> | |
| 147 | <date>2007-10-02</date> | |
| 148 | </entry> | |
| 149 | <entry id="CS_dihydroxyacetone"> | |
| 150 | <name xml:lang="en">Dihydroxyacetone</name> | |
| 151 | <name xml:lang="fr">Dihydroxyacétone</name> | |
| 152 | <name xml:lang="tw">Dihydroxyacetone 二羥丙酮</name> | |
| 153 | <filename>dihydroxyacetone</filename> | |
| 154 | <synonym xml:lang="en">Glycerone</synonym> | |
| 155 | <synonym xml:lang="fr">Glycérone</synonym> | |
| 156 | <synonym xml:lang="tw">Glycerone</synonym> | |
| 157 | <synonym xml:lang="tw">這是種三碳酮糖 (ketotriose)</synonym> | |
| 158 | <abbrev>DHA</abbrev> | |
| 159 | <authors>Jerome Pansanel</authors> | |
| 160 | <date>2007-10-02</date> | |
| 161 | </entry> | |
| 162 | <entry id="CS_d-lyxose"> | |
| 163 | <name xml:lang="en">D-Lyxose</name> | |
| 164 | <name xml:lang="fr">D-Lyxose</name> | |
| 165 | <name xml:lang="tw">D-Lyxose D-來蘇糖</name> | |
| 166 | <filename>d-lyxose</filename> | |
| 167 | <synonym xml:lang="en">D-lyxo-Pentose</synonym> | |
| 168 | <synonym xml:lang="fr">D-lyxo-Pentose</synonym> | |
| 169 | <synonym xml:lang="tw">D-lyxo-Pentose</synonym> | |
| 170 | <synonym xml:lang="tw">這是種五碳醛糖 (aldopentose)</synonym> | |
| 171 | <authors>Jerome Pansanel</authors> | |
| 172 | <date>2007-10-02</date> | |
| 173 | </entry> | |
| 174 | <entry id="CS_d-mannose"> | |
| 175 | <name xml:lang="en">D-Mannose</name> | |
| 176 | <name xml:lang="fr">D-Mannose</name> | |
| 177 | <name xml:lang="tw">D-Mannose D-甘露糖</name> | |
| 178 | <filename>d-mannose</filename> | |
| 179 | <synonym xml:lang="en">D-manno-Hexose</synonym> | |
| 180 | <synonym xml:lang="fr">D-manno-Hexose</synonym> | |
| 181 | <synonym xml:lang="tw">D-manno-Hexose</synonym> | |
| 182 | <synonym xml:lang="tw">這是種六碳醛糖 (aldohexose)</synonym> | |
| 183 | <authors>Jerome Pansanel</authors> | |
| 184 | <date>2007-10-02</date> | |
| 185 | </entry> | |
| 186 | <entry id="CS_d-psicose"> | |
| 187 | <name xml:lang="en">D-Psicose</name> | |
| 188 | <name xml:lang="fr">D-Psicose</name> | |
| 189 | <name xml:lang="tw">D-Psicose D-阿洛酮糖</name> | |
| 190 | <filename>d-psicose</filename> | |
| 191 | <synonym xml:lang="en">D-ribo-2-Hexulose</synonym> | |
| 192 | <synonym xml:lang="en">D-Allulose</synonym> | |
| 193 | <synonym xml:lang="fr">D-ribo-2-Hexulose</synonym> | |
| 194 | <synonym xml:lang="fr">D-Allulose</synonym> | |
| 195 | <synonym xml:lang="tw">D-ribo-2-Hexulose</synonym> | |
| 196 | <synonym xml:lang="tw">這是種六碳酮糖 (ketohexose)</synonym> | |
| 197 | <authors>Jerome Pansanel</authors> | |
| 198 | <date>2007-10-02</date> | |
| 199 | </entry> | |
| 200 | <entry id="CS_d-ribose"> | |
| 201 | <name xml:lang="en">D-Ribose</name> | |
| 202 | <name xml:lang="fr">D-Ribose</name> | |
| 203 | <name xml:lang="tw">D-Ribose 核糖</name> | |
| 204 | <filename>d-ribose</filename> | |
| 205 | <synonym xml:lang="en">D-ribo-Pentose</synonym> | |
| 206 | <synonym xml:lang="fr">D-ribo-Pentose</synonym> | |
| 207 | <synonym xml:lang="tw">D-ribo-Pentose</synonym> | |
| 208 | <synonym xml:lang="tw">這是種五碳醛糖 (aldopentose)</synonym> | |
| 209 | <authors>Jerome Pansanel</authors> | |
| 210 | <date>2007-10-02</date> | |
| 211 | </entry> | |
| 212 | <entry id="CS_d-ribulose"> | |
| 213 | <name xml:lang="en">D-Ribulose</name> | |
| 214 | <name xml:lang="fr">D-Ribulose</name> | |
| 215 | <name xml:lang="tw">D-Ribulose 核酮糖</name> | |
| 216 | <filename>d-ribulose</filename> | |
| 217 | <synonym xml:lang="en">D-erythro-2-Pentulose</synonym> | |
| 218 | <synonym xml:lang="fr">D-érythro-2-Pentulose</synonym> | |
| 219 | <synonym xml:lang="tw">D-erythro-2-Pentulose</synonym> | |
| 220 | <synonym xml:lang="tw">這是種五碳酮糖 (ketopentose)</synonym> | |
| 221 | <authors>Jerome Pansanel</authors> | |
| 222 | <date>2007-10-02</date> | |
| 223 | </entry> | |
| 224 | <entry id="CS_d-sorbose"> | |
| 225 | <name xml:lang="en">D-Sorbose</name> | |
| 226 | <name xml:lang="fr">D-Sorbose</name> | |
| 227 | <name xml:lang="tw">D-Sorbose 山梨糖/花椒糖</name> | |
| 228 | <filename>d-sorbose</filename> | |
| 229 | <synonym xml:lang="en">D-xylo-2-Hexulose</synonym> | |
| 230 | <synonym xml:lang="fr">D-xylo-2-Hexulose</synonym> | |
| 231 | <synonym xml:lang="tw">D-xylo-2-Hexulose</synonym> | |
| 232 | <synonym xml:lang="tw">這是種六碳酮糖 (ketohexose)</synonym> | |
| 233 | <authors>Jerome Pansanel</authors> | |
| 234 | <date>2007-10-02</date> | |
| 235 | </entry> | |
| 236 | <entry id="CS_d-tagatose"> | |
| 237 | <name xml:lang="en">D-Tagatose</name> | |
| 238 | <name xml:lang="fr">D-Tagatose</name> | |
| 239 | <name xml:lang="tw">D-Tagatose 塔格糖</name> | |
| 240 | <filename>d-tagatose</filename> | |
| 241 | <synonym xml:lang="en">D-lyxo-2-Hexulose</synonym> | |
| 242 | <synonym xml:lang="fr">D-lyxo-2-Hexulose</synonym> | |
| 243 | <synonym xml:lang="tw">D-lyxo-2-Hexulose</synonym> | |
| 244 | <synonym xml:lang="tw">這是種六碳酮糖 (ketohexose)</synonym> | |
| 245 | <authors>Jerome Pansanel</authors> | |
| 246 | <date>2007-10-02</date> | |
| 247 | </entry> | |
| 248 | <entry id="CS_d-talose"> | |
| 249 | <name xml:lang="en">D-Talose</name> | |
| 250 | <name xml:lang="fr">D-Talose</name> | |
| 251 | <name xml:lang="tw">D-Talose 塔羅糖/太洛糖</name> | |
| 252 | <filename>d-talose</filename> | |
| 253 | <synonym xml:lang="en">D-talo-Hexose</synonym> | |
| 254 | <synonym xml:lang="fr">D-talo-Hexose</synonym> | |
| 255 | <synonym xml:lang="tw">D-talo-Hexose D-5右羥己糖</synonym> | |
| 256 | <synonym xml:lang="tw">這是種六碳醛糖 (aldohexose)</synonym> | |
| 257 | <authors>Jerome Pansanel</authors> | |
| 258 | <date>2007-10-02</date> | |
| 259 | </entry> | |
| 260 | <entry id="CS_d-threose"> | |
| 261 | <name xml:lang="en">D-Threose</name> | |
| 262 | <name xml:lang="fr">D-Thréose</name> | |
| 263 | <name xml:lang="tw">D-Threose D-蘇糖/異赤藻糖</name> | |
| 264 | <filename>d-threose</filename> | |
| 265 | <synonym xml:lang="en">D-threo-Tetrose</synonym> | |
| 266 | <synonym xml:lang="fr">D-thréo-Tétrose</synonym> | |
| 267 | <synonym xml:lang="tw">D-threo-Tetrose</synonym> | |
| 268 | <synonym xml:lang="tw">這是種四碳醛糖 (aldotetrose)</synonym> | |
| 269 | <authors>Jerome Pansanel</authors> | |
| 270 | <date>2007-10-02</date> | |
| 271 | </entry> | |
| 272 | <entry id="CS_d-xylose"> | |
| 273 | <name xml:lang="en">D-Xylose</name> | |
| 274 | <name xml:lang="fr">D-Xylose</name> | |
| 275 | <name xml:lang="tw">D-Xylose 木糖</name> | |
| 276 | <filename>d-xylose</filename> | |
| 277 | <synonym xml:lang="en">D-xylo-Pentose</synonym> | |
| 278 | <synonym xml:lang="en">Wood Sugar</synonym> | |
| 279 | <synonym xml:lang="fr">D-xylo-Pentose</synonym> | |
| 280 | <synonym xml:lang="tw">D-xylo-Pentose</synonym> | |
| 281 | <synonym xml:lang="tw">Wood Sugar 木糖</synonym> | |
| 282 | <synonym xml:lang="tw">這是種五碳醛糖 (aldopentose)</synonym> | |
| 283 | <authors>Jerome Pansanel</authors> | |
| 284 | <date>2007-10-02</date> | |
| 285 | </entry> | |
| 286 | <entry id="CS_d-xylulose"> | |
| 287 | <name xml:lang="en">D-Xylulose</name> | |
| 288 | <name xml:lang="fr">D-Xylulose</name> | |
| 289 | <name xml:lang="tw">D-Xylulose 木酮糖</name> | |
| 290 | <filename>d-xylulose</filename> | |
| 291 | <synonym xml:lang="en">D-threo-2-Pentulose</synonym> | |
| 292 | <synonym xml:lang="fr">D-thréo-2-Pentulose</synonym> | |
| 293 | <synonym xml:lang="tw">D-threo-2-Pentulose</synonym> | |
| 294 | <synonym xml:lang="tw">這是種五碳酮糖 (ketopentose)</synonym> | |
| 295 | <authors>Jerome Pansanel</authors> | |
| 296 | <date>2007-10-02</date> | |
| 297 | </entry> | |
| 298 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_2-dichloroacetic_acid"> | |
| 7 | <formula concise=" C 2 H 2 O 2 Cl 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)"/> | |
| 9 | <name convention="IUPAC">2,2-Dichloroacetic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.781022" y3="-0.462740" z3="-0.107839"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.454735" y3="0.341299" z3="0.209668"/> | |
| 13 | <atom id="a3" elementType="O" x3="-0.713139" y3="0.955493" z3="1.224495"/> | |
| 14 | <atom id="a4" elementType="Cl" x3="2.198071" y3="0.579654" z3="0.019623"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="0.952325" y3="-1.752073" z3="1.083794"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.376148" y3="0.363446" z3="-0.780660"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.742826" y3="-0.908334" z3="-1.128704"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.130222" y3="0.883255" z3="-0.520377"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a2 a3" order="2"/> | |
| 23 | <bond atomRefs2="a1 a4" order="1"/> | |
| 24 | <bond atomRefs2="a1 a5" order="1"/> | |
| 25 | <bond atomRefs2="a2 a6" order="1"/> | |
| 26 | <bond atomRefs2="a1 a7" order="1"/> | |
| 27 | <bond atomRefs2="a6 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">128.9421</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">127.9431847</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">10</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">194</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_2_2-trichloroacetic_acid"> | |
| 7 | <formula concise=" C 2 H 1 O 2 Cl 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)"/> | |
| 9 | <name convention="IUPAC">2,2,2-Trichloroacetic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.806713" y3="-0.382143" z3="-0.016588"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.403876" y3="0.507832" z3="0.144141"/> | |
| 13 | <atom id="a3" elementType="O" x3="-0.455409" y3="1.623935" z3="0.617089"/> | |
| 14 | <atom id="a4" elementType="Cl" x3="2.258910" y3="0.403833" z3="0.572733"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="0.580887" y3="-1.876194" z3="0.883071"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.550255" y3="-0.046445" z3="-0.306501"/> | |
| 17 | <atom id="a7" elementType="Cl" x3="1.042818" y3="-0.783308" z3="-1.712254"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.279788" y3="0.552490" z3="-0.181691"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a2 a3" order="2"/> | |
| 23 | <bond atomRefs2="a1 a4" order="1"/> | |
| 24 | <bond atomRefs2="a1 a5" order="1"/> | |
| 25 | <bond atomRefs2="a2 a6" order="1"/> | |
| 26 | <bond atomRefs2="a1 a7" order="1"/> | |
| 27 | <bond atomRefs2="a6 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">163.3871</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">161.9042123</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">56</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">196</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_2_2-trifluoroacetic_acid"> | |
| 7 | <formula concise=" C 2 H 1 O 2 F 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)"/> | |
| 9 | <name convention="IUPAC">2,2,2-Trifluoroacetic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.787309" y3="-0.076561" z3="0.188755"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.623180" y3="0.577214" z3="-0.072566"/> | |
| 13 | <atom id="a3" elementType="O" x3="-0.888542" y3="1.745059" z3="0.033633"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.649903" y3="-0.200354" z3="-0.449333"/> | |
| 15 | <atom id="a5" elementType="F" x3="1.740193" y3="0.793883" z3="0.562183"/> | |
| 16 | <atom id="a6" elementType="F" x3="1.271668" y3="-0.710401" z3="-0.900015"/> | |
| 17 | <atom id="a7" elementType="F" x3="0.748426" y3="-1.018913" z3="1.154308"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.385970" y3="-1.109926" z3="-0.516964"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a1 a5" order="1"/> | |
| 23 | <bond atomRefs2="a1 a6" order="1"/> | |
| 24 | <bond atomRefs2="a1 a7" order="1"/> | |
| 25 | <bond atomRefs2="a2 a3" order="2"/> | |
| 26 | <bond atomRefs2="a2 a4" order="1"/> | |
| 27 | <bond atomRefs2="a4 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.0233</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">113.9928639</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-15</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">72</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-aminobutanoic_acid"> | |
| 7 | <formula concise=" C 4 H 9 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/f/h6H"/> | |
| 9 | <name convention="IUPAC">4-Aminobutanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.879944" y3="0.680591" z3="-0.184764"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.156789" y3="-0.072386" z3="-0.461683"/> | |
| 13 | <atom id="a3" elementType="O" x3="-2.967656" y3="-0.520651" z3="0.328450"/> | |
| 14 | <atom id="a4" elementType="O" x3="-2.434624" y3="-0.277194" z3="-1.770633"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.241869" y3="-0.286785" z3="0.159593"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.054199" y3="1.386390" z3="0.652020"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.597461" y3="1.303756" z3="-1.057649"/> | |
| 18 | <atom id="a8" elementType="H" x3="-3.250441" y3="-0.759777" z3="-1.861156"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.529813" y3="0.476112" z3="0.465292"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.401904" y3="-0.992054" z3="-0.680827"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.052067" y3="-0.912993" z3="1.026450"/> | |
| 22 | <atom id="a12" elementType="N" x3="2.677930" y3="-0.379746" z3="0.808810"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.370444" y3="1.177733" z3="1.308760"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.824307" y3="1.097865" z3="-0.404212"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.879735" y3="-0.998532" z3="0.051041"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.467179" y3="-0.922328" z3="1.620509"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="2"/> | |
| 31 | <bond atomRefs2="a2 a4" order="1"/> | |
| 32 | <bond atomRefs2="a1 a5" order="1"/> | |
| 33 | <bond atomRefs2="a1 a6" order="1"/> | |
| 34 | <bond atomRefs2="a1 a7" order="1"/> | |
| 35 | <bond atomRefs2="a4 a8" order="1"/> | |
| 36 | <bond atomRefs2="a5 a9" order="1"/> | |
| 37 | <bond atomRefs2="a5 a10" order="1"/> | |
| 38 | <bond atomRefs2="a5 a11" order="1"/> | |
| 39 | <bond atomRefs2="a9 a12" order="1"/> | |
| 40 | <bond atomRefs2="a9 a13" order="1"/> | |
| 41 | <bond atomRefs2="a9 a14" order="1"/> | |
| 42 | <bond atomRefs2="a12 a15" order="1"/> | |
| 43 | <bond atomRefs2="a12 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">103.1198</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">103.0633285</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">201</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:bp" title="Boiling point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius"></scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "carboxylic_acids") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_R-2-hydroxypropanoic_acid"> | |
| 7 | <formula concise=" C 3 H 6 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(R)-2-Hydroxypropanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.082545" y3="-0.198236" z3="0.340473"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.302680" y3="-0.864759" z3="-0.048872"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.728892" y3="-1.426525" z3="-0.890345"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.059608" y3="-1.589009" z3="0.739962"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.080623" y3="-0.067709" z3="-0.489948"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.363419" y3="0.645692" z3="-1.304067"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.491734" y3="0.766458" z3="0.664097"/> | |
| 18 | <atom id="a8" elementType="O" x3="-0.041186" y3="0.978896" z3="1.772275"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.664928" y3="1.384331" z3="0.382812"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.967783" y3="1.872673" z3="1.142189"/> | |
| 21 | <atom id="a11" elementType="O" x3="-0.867164" y3="-0.997327" z3="-0.966822"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.584973" y3="-0.504484" z3="-1.341754"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a2 a4" order="1"/> | |
| 28 | <bond atomRefs2="a2 a5" order="1"/> | |
| 29 | <bond atomRefs2="a5 a6" order="1"/> | |
| 30 | <bond atomRefs2="a5 a7" order="1"/> | |
| 31 | <bond atomRefs2="a5 a11" order="1"/> | |
| 32 | <bond atomRefs2="a7 a8" order="2"/> | |
| 33 | <bond atomRefs2="a7 a9" order="1"/> | |
| 34 | <bond atomRefs2="a9 a10" order="1"/> | |
| 35 | <bond atomRefs2="a11 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">90.0779</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">90.0316941</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_R-2-hydroxybutanedioic_acid"> | |
| 7 | <formula concise=" C 4 H 6 O 5 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(R)-2-Hydroxybutanedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="1.274058" y3="-0.241767" z3="2.267462"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.665293" y3="0.648146" z3="1.700872"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.416255" y3="1.756784" z3="2.436073"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.757743" y3="1.646624" z3="3.318129"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.176456" y3="0.715094" z3="0.275846"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.642751" y3="1.458477" z3="0.180490"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.013551" y3="1.097242" z3="-0.343229"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.285200" y3="-0.659480" z3="-0.233017"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.438153" y3="-1.457029" z3="0.075676"/> | |
| 20 | <atom id="a10" elementType="O" x3="-1.541079" y3="-0.901432" z3="0.361039"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.899463" y3="-1.689630" z3="-0.026136"/> | |
| 22 | <atom id="a12" elementType="C" x3="-0.375475" y3="-0.686814" z3="-1.762528"/> | |
| 23 | <atom id="a13" elementType="O" x3="-1.297670" y3="-1.082649" z3="-2.451292"/> | |
| 24 | <atom id="a14" elementType="O" x3="0.721720" y3="-0.265885" z3="-2.430185"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.578410" y3="-0.337680" z3="-3.369200"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a5" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a5 a6" order="1"/> | |
| 33 | <bond atomRefs2="a5 a7" order="1"/> | |
| 34 | <bond atomRefs2="a5 a8" order="1"/> | |
| 35 | <bond atomRefs2="a8 a9" order="1"/> | |
| 36 | <bond atomRefs2="a8 a10" order="1"/> | |
| 37 | <bond atomRefs2="a8 a12" order="1"/> | |
| 38 | <bond atomRefs2="a10 a11" order="1"/> | |
| 39 | <bond atomRefs2="a12 a13" order="2"/> | |
| 40 | <bond atomRefs2="a12 a14" order="1"/> | |
| 41 | <bond atomRefs2="a14 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">134.0874</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">134.0215233</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">131</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">203</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S_3S-2_3-dihydroxybutanedioic_acid"> | |
| 7 | <formula concise=" C 4 H 6 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S,3S)-2,3-Dihydroxybutanedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="-1.470636" y3="-0.595643" z3="0.187903"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.419864" y3="-0.502040" z3="0.562607"/> | |
| 13 | <atom id="a3" elementType="O" x3="-0.365434" y3="-0.695306" z3="1.961006"/> | |
| 14 | <atom id="a4" elementType="H" x3="-0.909752" y3="-1.446567" z3="2.154931"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.107097" y3="0.941553" z3="0.299083"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.184028" y3="1.014201" z3="0.594897"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.662318" y3="1.895849" z3="0.997759"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.484325" y3="1.769943" z3="1.920677"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.054846" y3="1.316911" z3="-1.180158"/> | |
| 20 | <atom id="a10" elementType="O" x3="-0.873080" y3="0.911443" z3="-1.983798"/> | |
| 21 | <atom id="a11" elementType="O" x3="0.840263" y3="2.222882" z3="-1.623901"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.680733" y3="2.422387" z3="-2.541278"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.449049" y3="-1.562204" z3="-0.125907"/> | |
| 24 | <atom id="a14" elementType="O" x3="1.497568" y3="-1.440262" z3="-0.726844"/> | |
| 25 | <atom id="a15" elementType="O" x3="-0.046045" y3="-2.817626" z3="-0.027079"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.527562" y3="-3.435520" z3="-0.469898"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a2 a5" order="1"/> | |
| 32 | <bond atomRefs2="a2 a13" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a5 a6" order="1"/> | |
| 35 | <bond atomRefs2="a5 a7" order="1"/> | |
| 36 | <bond atomRefs2="a5 a9" order="1"/> | |
| 37 | <bond atomRefs2="a7 a8" order="1"/> | |
| 38 | <bond atomRefs2="a9 a10" order="2"/> | |
| 39 | <bond atomRefs2="a9 a11" order="1"/> | |
| 40 | <bond atomRefs2="a11 a12" order="1"/> | |
| 41 | <bond atomRefs2="a13 a14" order="2"/> | |
| 42 | <bond atomRefs2="a13 a15" order="1"/> | |
| 43 | <bond atomRefs2="a15 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">150.0868</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">150.0164379</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">173</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-2-methylbut-2-enedioic_acid"> | |
| 7 | <formula concise=" C 5 H 6 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+"/> | |
| 9 | <name convention="IUPAC">(E)-2-Methylbut-2-enedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.467405" y3="0.029602" z3="-0.115441"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.651542" y3="-0.669183" z3="0.117985"/> | |
| 13 | <atom id="a3" elementType="C" x3="-2.006006" y3="-0.087610" z3="0.199744"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.767485" y3="-0.705835" z3="-0.183790"/> | |
| 15 | <atom id="a5" elementType="O" x3="2.370111" y3="-1.085872" z3="-1.169237"/> | |
| 16 | <atom id="a6" elementType="O" x3="2.334154" y3="-0.966447" z3="1.016736"/> | |
| 17 | <atom id="a7" elementType="O" x3="-3.000188" y3="-0.978571" z3="-0.035334"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.367849" y3="1.047003" z3="0.460924"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.158844" y3="-1.427487" z3="0.896422"/> | |
| 20 | <atom id="a10" elementType="H" x3="-3.845463" y3="-0.546910" z3="0.040355"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.571258" y3="1.491282" z3="-0.334668"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.603026" y3="-1.758734" z3="0.260308"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.398771" y3="1.741527" z3="-1.012196"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.753596" y3="2.002579" z3="0.621651"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.347550" y3="1.914656" z3="-0.763459"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a1 a4" order="1"/> | |
| 31 | <bond atomRefs2="a4 a5" order="2"/> | |
| 32 | <bond atomRefs2="a4 a6" order="1"/> | |
| 33 | <bond atomRefs2="a3 a7" order="1"/> | |
| 34 | <bond atomRefs2="a3 a8" order="2"/> | |
| 35 | <bond atomRefs2="a6 a9" order="1"/> | |
| 36 | <bond atomRefs2="a7 a10" order="1"/> | |
| 37 | <bond atomRefs2="a1 a11" order="1"/> | |
| 38 | <bond atomRefs2="a2 a12" order="1"/> | |
| 39 | <bond atomRefs2="a11 a13" order="1"/> | |
| 40 | <bond atomRefs2="a11 a14" order="1"/> | |
| 41 | <bond atomRefs2="a11 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.0987</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.0266087</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">202</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_E-butenedioic_acid"> | |
| 7 | <formula concise=" C 4 H 4 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+"/> | |
| 9 | <name convention="IUPAC">(E)-Butenedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.584814" y3="0.323648" z3="0.021406"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.584343" y3="-0.321766" z3="-0.022155"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.866823" y3="0.418795" z3="-0.018751"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.866541" y3="-0.418277" z3="0.018634"/> | |
| 15 | <atom id="a5" elementType="O" x3="2.061814" y3="-1.620756" z3="-0.020537"/> | |
| 16 | <atom id="a6" elementType="O" x3="2.967488" y3="0.367289" z3="0.067025"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.966450" y3="-0.368515" z3="-0.066800"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.063857" y3="1.620933" z3="0.020940"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.752829" y3="-0.170996" z3="0.062639"/> | |
| 20 | <atom id="a10" elementType="H" x3="-3.753097" y3="0.167832" z3="-0.061504"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.644489" y3="1.421745" z3="0.060952"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.643405" y3="-1.419932" z3="-0.061848"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="2"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a1 a4" order="1"/> | |
| 28 | <bond atomRefs2="a4 a5" order="2"/> | |
| 29 | <bond atomRefs2="a4 a6" order="1"/> | |
| 30 | <bond atomRefs2="a3 a7" order="1"/> | |
| 31 | <bond atomRefs2="a3 a8" order="2"/> | |
| 32 | <bond atomRefs2="a6 a9" order="1"/> | |
| 33 | <bond atomRefs2="a7 a10" order="1"/> | |
| 34 | <bond atomRefs2="a1 a11" order="1"/> | |
| 35 | <bond atomRefs2="a2 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.0722</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.0109586</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">300</scalar> | |
| 46 | </property> | |
| 47 | </propertyList> | |
| 48 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R-2-1S-1_2-dihydroxyethyl-4_5-dihydroxyfuran-3-one"> | |
| 7 | <formula concise=" C 6 H 8 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxyfuran-3-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.361737" y3="-1.639717" z3="-0.445948"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.000047" y3="-0.610023" z3="-0.224398"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.254280" y3="-0.429884" z3="1.196142"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.956429" y3="-0.191235" z3="1.793813"/> | |
| 15 | <atom id="a5" elementType="O" x3="-0.725654" y3="-0.024946" z3="3.097171"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.559483" y3="0.172934" z3="3.510129"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.038912" y3="-0.237681" z3="0.959139"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.536178" y3="-0.506244" z3="-0.401564"/> | |
| 19 | <atom id="a9" elementType="O" x3="-2.153955" y3="-0.623861" z3="-1.435437"/> | |
| 20 | <atom id="a10" elementType="O" x3="-3.336978" y3="-0.117351" z3="1.373471"/> | |
| 21 | <atom id="a11" elementType="H" x3="-3.792643" y3="0.291992" z3="0.647853"/> | |
| 22 | <atom id="a12" elementType="C" x3="0.775329" y3="0.415174" z3="-1.076033"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.502203" y3="0.224350" z3="-2.145175"/> | |
| 24 | <atom id="a14" elementType="O" x3="0.341383" y3="1.705992" z3="-0.700874"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.745810" y3="2.310808" z3="-1.308293"/> | |
| 26 | <atom id="a16" elementType="C" x3="2.311008" y3="0.280399" z3="-0.892314"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.838223" y3="1.144029" z3="-1.337503"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.589509" y3="0.234533" z3="0.177984"/> | |
| 29 | <atom id="a19" elementType="O" x3="2.839190" y3="-0.801651" z3="-1.605721"/> | |
| 30 | <atom id="a20" elementType="H" x3="2.541513" y3="-1.597618" z3="-1.182442"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a12" order="1"/> | |
| 36 | <bond atomRefs2="a2 a8" order="1"/> | |
| 37 | <bond atomRefs2="a3 a4" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a4 a7" order="2"/> | |
| 40 | <bond atomRefs2="a5 a6" order="1"/> | |
| 41 | <bond atomRefs2="a7 a8" order="1"/> | |
| 42 | <bond atomRefs2="a7 a10" order="1"/> | |
| 43 | <bond atomRefs2="a8 a9" order="2"/> | |
| 44 | <bond atomRefs2="a10 a11" order="1"/> | |
| 45 | <bond atomRefs2="a12 a13" order="1"/> | |
| 46 | <bond atomRefs2="a12 a14" order="1"/> | |
| 47 | <bond atomRefs2="a12 a16" order="1"/> | |
| 48 | <bond atomRefs2="a14 a15" order="1"/> | |
| 49 | <bond atomRefs2="a16 a17" order="1"/> | |
| 50 | <bond atomRefs2="a16 a18" order="1"/> | |
| 51 | <bond atomRefs2="a16 a19" order="1"/> | |
| 52 | <bond atomRefs2="a19 a20" order="1"/> | |
| 53 | </bondArray> | |
| 54 | <propertyList> | |
| 55 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">176.1241</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">176.0320880</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:mp" title="Melting point"> | |
| 62 | <!-- decomposition --> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">193</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_S-2-hydroxypropanoic_acid"> | |
| 7 | <formula concise=" C 3 H 6 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(S)-2-Hydroxypropanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.861831" y3="-0.439178" z3="0.591343"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.236657" y3="-0.579950" z3="-0.299237"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.450328" y3="0.245965" z3="-0.991381"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.559857" y3="-1.508825" z3="-0.787271"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.241383" y3="-0.648808" z3="0.077070"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.444977" y3="-1.517396" z3="0.746242"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.637149" y3="0.643167" z3="0.801197"/> | |
| 18 | <atom id="a8" elementType="O" x3="-0.715344" y3="0.834814" z3="1.999477"/> | |
| 19 | <atom id="a9" elementType="O" x3="-0.913746" y3="1.706962" z3="0.012450"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.162497" y3="2.453776" z3="0.548733"/> | |
| 21 | <atom id="a11" elementType="O" x3="-1.076391" y3="-0.923959" z3="-1.015899"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.917187" y3="-0.266569" z3="-1.682725"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a2 a4" order="1"/> | |
| 28 | <bond atomRefs2="a2 a5" order="1"/> | |
| 29 | <bond atomRefs2="a5 a6" order="1"/> | |
| 30 | <bond atomRefs2="a5 a7" order="1"/> | |
| 31 | <bond atomRefs2="a5 a11" order="1"/> | |
| 32 | <bond atomRefs2="a7 a8" order="2"/> | |
| 33 | <bond atomRefs2="a7 a9" order="1"/> | |
| 34 | <bond atomRefs2="a9 a10" order="1"/> | |
| 35 | <bond atomRefs2="a11 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">90.0779</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">90.0316941</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_S-2-hydroxybutanedioic_acid"> | |
| 7 | <formula concise=" C 4 H 6 O 5 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(S)-2-Hydroxybutanedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="0.859630" y3="-0.497737" z3="2.502827"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.135439" y3="0.213398" z3="1.554533"/> | |
| 13 | <atom id="a3" elementType="O" x3="2.383527" y3="0.735737" z3="1.538759"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.263654" y3="0.620635" z3="0.392974"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.285153" y3="-0.609286" z3="-0.352700"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.387425" y3="-0.136553" z3="-1.308071"/> | |
| 17 | <atom id="a7" elementType="O" x3="0.708089" y3="-1.320677" z3="-1.037463"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.815226" y3="1.286078" z3="-0.303788"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.577182" y3="1.222077" z3="0.792955"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.675001" y3="-1.374856" z3="0.360224"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.060007" y3="-0.762511" z3="-1.721855"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.874995" y3="0.435672" z3="2.297149"/> | |
| 23 | <atom id="a13" elementType="O" x3="-2.640399" y3="-0.199451" z3="-0.812050"/> | |
| 24 | <atom id="a14" elementType="O" x3="-1.265295" y3="0.289227" z3="-2.441780"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.270110" y3="0.098246" z3="-1.461714"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a4" order="1"/> | |
| 31 | <bond atomRefs2="a4 a5" order="1"/> | |
| 32 | <bond atomRefs2="a5 a6" order="1"/> | |
| 33 | <bond atomRefs2="a5 a7" order="1"/> | |
| 34 | <bond atomRefs2="a4 a8" order="1"/> | |
| 35 | <bond atomRefs2="a4 a9" order="1"/> | |
| 36 | <bond atomRefs2="a5 a10" order="1"/> | |
| 37 | <bond atomRefs2="a7 a11" order="1"/> | |
| 38 | <bond atomRefs2="a12 a3" order="1"/> | |
| 39 | <bond atomRefs2="a6 a13" order="1"/> | |
| 40 | <bond atomRefs2="a6 a14" order="2"/> | |
| 41 | <bond atomRefs2="a13 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">134.0874</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">134.0215233</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">131</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">203</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2R_3R-2_3-dihydroxybutanedioic_acid"> | |
| 7 | <formula concise=" C 4 H 6 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(2R,3R)-2,3-Dihydroxybutanedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.519457" y3="0.234715" z3="0.256880"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.577127" y3="-0.346383" z3="0.398030"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.398646" y3="-0.299630" z3="1.785978"/> | |
| 14 | <atom id="a4" elementType="H" x3="-0.261828" y3="-0.938906" z3="2.028810"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.584045" y3="0.342632" z3="-0.387094"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.442447" y3="0.178961" z3="-1.481919"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.828883" y3="-0.253373" z3="-0.151000"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.137230" y3="0.016387" z3="0.706978"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.595137" y3="1.841475" z3="-0.078742"/> | |
| 20 | <atom id="a10" elementType="O" x3="-1.355992" y3="2.454769" z3="0.644908"/> | |
| 21 | <atom id="a11" elementType="O" x3="0.362898" y3="2.556950" z3="-0.707893"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.301014" y3="3.475583" z3="-0.464075"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.763114" y3="-1.777340" z3="-0.111191"/> | |
| 24 | <atom id="a14" elementType="O" x3="0.424879" y3="-2.816167" z3="0.422740"/> | |
| 25 | <atom id="a15" elementType="O" x3="1.392906" y3="-1.877808" z3="-1.302422"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.465522" y3="-2.791866" z3="-1.559989"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a2 a5" order="1"/> | |
| 32 | <bond atomRefs2="a2 a13" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a5 a6" order="1"/> | |
| 35 | <bond atomRefs2="a5 a7" order="1"/> | |
| 36 | <bond atomRefs2="a5 a9" order="1"/> | |
| 37 | <bond atomRefs2="a7 a8" order="1"/> | |
| 38 | <bond atomRefs2="a9 a10" order="2"/> | |
| 39 | <bond atomRefs2="a9 a11" order="1"/> | |
| 40 | <bond atomRefs2="a11 a12" order="1"/> | |
| 41 | <bond atomRefs2="a13 a14" order="2"/> | |
| 42 | <bond atomRefs2="a13 a15" order="1"/> | |
| 43 | <bond atomRefs2="a15 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">150.0868</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">150.0164379</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">173</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-2-methylbut-2-enedioic_acid"> | |
| 7 | <formula concise=" C 5 H 6 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-"/> | |
| 9 | <name convention="IUPAC">(Z)-2-Methylbut-2-enedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.922886" y3="0.191258" z3="0.434654"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.112710" y3="-0.263627" z3="-0.529395"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.358842" y3="-0.014480" z3="-0.565938"/> | |
| 14 | <atom id="a4" elementType="O" x3="-2.106418" y3="-0.974245" z3="0.024401"/> | |
| 15 | <atom id="a5" elementType="O" x3="-1.948043" y3="0.907646" z3="-1.095882"/> | |
| 16 | <atom id="a6" elementType="H" x3="-3.025163" y3="-0.724042" z3="0.014501"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.484262" y3="0.973315" z3="1.607808"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.627507" y3="-1.047977" z3="-1.681698"/> | |
| 19 | <atom id="a9" elementType="O" x3="-0.635235" y3="1.176105" z3="2.044720"/> | |
| 20 | <atom id="a10" elementType="O" x3="1.500569" y3="1.537628" z3="2.305233"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.151852" y3="2.027269" z3="3.043606"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.002730" y3="-0.012341" z3="0.376868"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.399124" y3="-0.539933" z3="-2.629147"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.157215" y3="-2.040765" z3="-1.713157"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.714848" y3="-1.195813" z3="-1.636575"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="1"/> | |
| 31 | <bond atomRefs2="a3 a5" order="2"/> | |
| 32 | <bond atomRefs2="a4 a6" order="1"/> | |
| 33 | <bond atomRefs2="a1 a7" order="1"/> | |
| 34 | <bond atomRefs2="a2 a8" order="1"/> | |
| 35 | <bond atomRefs2="a7 a10" order="1"/> | |
| 36 | <bond atomRefs2="a9 a7" order="2"/> | |
| 37 | <bond atomRefs2="a10 a11" order="1"/> | |
| 38 | <bond atomRefs2="a1 a12" order="1"/> | |
| 39 | <bond atomRefs2="a8 a13" order="1"/> | |
| 40 | <bond atomRefs2="a8 a14" order="1"/> | |
| 41 | <bond atomRefs2="a8 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.0987</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.0266087</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">91</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-butenedioic_acid"> | |
| 7 | <formula concise=" C 4 H 4 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-"/> | |
| 9 | <name convention="IUPAC">(Z)-Butenedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.128677" y3="-0.297901" z3="-0.070959"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.255082" y3="-0.394898" z3="-1.071203"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.171121" y3="0.003260" z3="-0.989527"/> | |
| 14 | <atom id="a4" elementType="O" x3="-2.039337" y3="-0.971957" z3="-1.345090"/> | |
| 15 | <atom id="a5" elementType="O" x3="-1.648017" y3="1.081299" z3="-0.687705"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.934577" y3="-0.660116" z3="-1.255138"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.801267" y3="0.182968" z3="1.293065"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.568333" y3="-0.786359" z3="-2.048487"/> | |
| 19 | <atom id="a9" elementType="O" x3="-0.038570" y3="-0.233209" z3="2.069038"/> | |
| 20 | <atom id="a10" elementType="O" x3="1.586305" y3="1.196647" z3="1.726275"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.314602" y3="1.470114" z3="2.596982"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.177357" y3="-0.589850" z3="-0.217252"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="2"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a3 a4" order="1"/> | |
| 28 | <bond atomRefs2="a3 a5" order="2"/> | |
| 29 | <bond atomRefs2="a4 a6" order="1"/> | |
| 30 | <bond atomRefs2="a1 a7" order="1"/> | |
| 31 | <bond atomRefs2="a2 a8" order="1"/> | |
| 32 | <bond atomRefs2="a7 a10" order="1"/> | |
| 33 | <bond atomRefs2="a9 a7" order="2"/> | |
| 34 | <bond atomRefs2="a10 a11" order="1"/> | |
| 35 | <bond atomRefs2="a1 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.0722</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.0109586</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">138</scalar> | |
| 46 | </property> | |
| 47 | </propertyList> | |
| 48 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_acetic_acid"> | |
| 7 | <formula concise=" C 2 H 4 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"/> | |
| 9 | <name convention="IUPAC">Acetic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.464920" y3="-0.127722" z3="0.748765"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.933683" y3="-0.194167" z3="-0.209816"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.268776" y3="0.642786" z3="-0.836558"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.232691" y3="-1.128721" z3="-0.701067"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.547721" y3="-0.142614" z3="-0.001295"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.393966" y3="-0.967368" z3="-0.296097"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.006038" y3="0.981650" z3="0.600553"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.952344" y3="0.936156" z3="0.695512"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a2 a3" order="1"/> | |
| 23 | <bond atomRefs2="a2 a4" order="1"/> | |
| 24 | <bond atomRefs2="a2 a5" order="1"/> | |
| 25 | <bond atomRefs2="a5 a6" order="2"/> | |
| 26 | <bond atomRefs2="a5 a7" order="1"/> | |
| 27 | <bond atomRefs2="a7 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">60.0520</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">60.0211294</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">16</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">117</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butanedioic_acid"> | |
| 7 | <formula concise=" C 4 H 6 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)"/> | |
| 9 | <name convention="IUPAC">Butanedioic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="0.954730" y3="0.484644" z3="2.333506"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.742492" y3="-0.529138" z3="1.702692"/> | |
| 13 | <atom id="a3" elementType="O" x3="1.096738" y3="-1.621317" z3="2.418400"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.931261" y3="-2.416081" z3="1.926925"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.167857" y3="-0.671194" z3="0.310590"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.889493" y3="-1.222796" z3="-0.326922"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.741254" y3="-1.306088" z3="0.355082"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.161572" y3="0.672015" z3="-0.312927"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.875718" y3="1.227896" z3="0.329413"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.749573" y3="1.303234" z3="-0.366807"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.749652" y3="0.528711" z3="-1.699346"/> | |
| 22 | <atom id="a12" elementType="O" x3="-0.975806" y3="-0.486181" z3="-2.323564"/> | |
| 23 | <atom id="a13" elementType="O" x3="-1.101979" y3="1.620335" z3="-2.416803"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.926164" y3="2.415961" z3="-1.930236"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="2"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a2 a5" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="1"/> | |
| 32 | <bond atomRefs2="a5 a7" order="1"/> | |
| 33 | <bond atomRefs2="a5 a8" order="1"/> | |
| 34 | <bond atomRefs2="a8 a9" order="1"/> | |
| 35 | <bond atomRefs2="a8 a10" order="1"/> | |
| 36 | <bond atomRefs2="a8 a11" order="1"/> | |
| 37 | <bond atomRefs2="a11 a12" order="2"/> | |
| 38 | <bond atomRefs2="a11 a13" order="1"/> | |
| 39 | <bond atomRefs2="a13 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">118.0880</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">118.0266087</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">187</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:bp" title="Boiling point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">235</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butanoic_acid"> | |
| 7 | <formula concise=" C 4 H 8 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)"/> | |
| 9 | <name convention="IUPAC">Butanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.196616" y3="-0.771820" z3="1.727390"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.749220" y3="-0.772606" z3="0.725297"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.444077" y3="-0.249246" z3="0.054892"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.696433" y3="-1.817204" z3="0.390406"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.385074" y3="-0.120272" z3="0.738070"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.282413" y3="-0.649322" z3="1.446913"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.465089" y3="0.917521" z3="1.117233"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.229907" y3="-0.118091" z3="-0.654324"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.430848" y3="0.419090" z3="-1.364767"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.314975" y3="-1.153708" z3="-1.040239"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.604414" y3="0.499962" z3="-0.628014"/> | |
| 22 | <atom id="a12" elementType="O" x3="-2.639157" y3="0.052601" z3="-0.167148"/> | |
| 23 | <atom id="a13" elementType="O" x3="-1.700502" y3="1.722320" z3="-1.202338"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.595991" y3="2.040772" z3="-1.143371"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a2 a4" order="1"/> | |
| 30 | <bond atomRefs2="a2 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="1"/> | |
| 32 | <bond atomRefs2="a5 a7" order="1"/> | |
| 33 | <bond atomRefs2="a5 a8" order="1"/> | |
| 34 | <bond atomRefs2="a8 a9" order="1"/> | |
| 35 | <bond atomRefs2="a8 a10" order="1"/> | |
| 36 | <bond atomRefs2="a8 a11" order="1"/> | |
| 37 | <bond atomRefs2="a11 a12" order="2"/> | |
| 38 | <bond atomRefs2="a11 a13" order="1"/> | |
| 39 | <bond atomRefs2="a13 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">88.1051</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">88.0524295</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-6</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:bp" title="Boiling point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">163</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-hydroxypropane-1_2_3-tricarboxylic_acid"> | |
| 7 | <formula concise=" C 6 H 8 O 7 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)"/> | |
| 9 | <name convention="IUPAC">2-Hydroxypropane-1,2,3-tricarboxylic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.038941" y3="0.215371" z3="0.991800"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.620338" y3="0.337390" z3="-0.029052"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.007792" y3="1.310759" z3="-0.397744"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.075718" y3="0.384840" z3="0.062319"/> | |
| 15 | <atom id="a5" elementType="O" x3="-0.548815" y3="0.349860" z3="-1.207515"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.007594" y3="0.813206" z3="-1.820587"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.308683" y3="1.703818" z3="0.794393"/> | |
| 18 | <atom id="a8" elementType="O" x3="0.314818" y3="2.227164" z3="1.694185"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.393873" y3="2.425369" z3="0.465173"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.950572" y3="1.949672" z3="-0.140758"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.443757" y3="-0.822936" z3="0.873475"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.303023" y3="-0.625564" z3="1.956326"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.175588" y3="-1.716712" z3="0.644187"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.888723" y3="-1.183304" z3="0.623796"/> | |
| 25 | <atom id="a15" elementType="O" x3="-2.337634" y3="-2.228734" z3="0.196009"/> | |
| 26 | <atom id="a16" elementType="O" x3="-2.802827" y3="-0.238781" z3="0.955003"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.681639" y3="-0.561940" z3="0.781910"/> | |
| 28 | <atom id="a18" elementType="C" x3="2.132739" y3="-0.777443" z3="-0.909836"/> | |
| 29 | <atom id="a19" elementType="O" x3="2.473592" y3="-1.900757" z3="-0.593827"/> | |
| 30 | <atom id="a20" elementType="O" x3="2.245644" y3="-0.457526" z3="-2.221220"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.566783" y3="-1.203750" z3="-2.718036"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a4" order="1"/> | |
| 37 | <bond atomRefs2="a2 a18" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a4 a7" order="1"/> | |
| 40 | <bond atomRefs2="a4 a11" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a7 a8" order="2"/> | |
| 43 | <bond atomRefs2="a7 a9" order="1"/> | |
| 44 | <bond atomRefs2="a9 a10" order="1"/> | |
| 45 | <bond atomRefs2="a11 a12" order="1"/> | |
| 46 | <bond atomRefs2="a11 a13" order="1"/> | |
| 47 | <bond atomRefs2="a11 a14" order="1"/> | |
| 48 | <bond atomRefs2="a14 a15" order="2"/> | |
| 49 | <bond atomRefs2="a14 a16" order="1"/> | |
| 50 | <bond atomRefs2="a16 a17" order="1"/> | |
| 51 | <bond atomRefs2="a18 a19" order="2"/> | |
| 52 | <bond atomRefs2="a18 a20" order="1"/> | |
| 53 | <bond atomRefs2="a20 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">192.1235</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">192.0270026</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">153</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_formic_acid"> | |
| 7 | <formula concise=" C 1 H 2 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH2O2/c2-1-3/h1H,(H,2,3)"/> | |
| 9 | <name convention="IUPAC">Formic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.889962" y3="-0.110713" z3="1.155147"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.419773" y3="-0.059715" z3="0.167524"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.903173" y3="-0.154393" z3="-0.939199"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.907565" y3="0.141126" z3="0.240962"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.305344" y3="0.183696" z3="-0.624433"/> | |
| 16 | </atomArray> | |
| 17 | <bondArray> | |
| 18 | <bond atomRefs2="a1 a2" order="1"/> | |
| 19 | <bond atomRefs2="a2 a3" order="2"/> | |
| 20 | <bond atomRefs2="a2 a4" order="1"/> | |
| 21 | <bond atomRefs2="a4 a5" order="1"/> | |
| 22 | </bondArray> | |
| 23 | <propertyList> | |
| 24 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 25 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">46.0254</scalar> | |
| 26 | </property> | |
| 27 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 28 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">46.0054793</scalar> | |
| 29 | </property> | |
| 30 | <property dictRef="cml:mp" title="Melting point"> | |
| 31 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">8</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:bp" title="Boiling point"> | |
| 34 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">100</scalar> | |
| 35 | </property> | |
| 36 | </propertyList> | |
| 37 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Carboxylic acids</title> | |
| 4 | <title xml:lang="de">Carbonsäuren</title> | |
| 5 | <title xml:lang="es">Ácidos carboxílicos</title> | |
| 6 | <title xml:lang="fr">Acides carboxyliques</title> | |
| 7 | <title xml:lang="nl">Carbonzuren</title> | |
| 8 | <title xml:lang="tw">Carboxylic acids 羧酸</title> | |
| 9 | <entry id="CS_2_2_2-trifluoroacetic_acid"> | |
| 10 | <name xml:lang="en">2,2,2-Trifluoroacetic acid</name> | |
| 11 | <name xml:lang="de">2,2,2-Trifluoroessigsäure</name> | |
| 12 | <name xml:lang="fr">Acide 2,2,2-Trifluoroacétique</name> | |
| 13 | <name xml:lang="tw">2,2,2-Trifluoroacetic acid 2,2,2-三氟乙酸</name> | |
| 14 | <filename>2_2_2-trifluoroacetic_acid</filename> | |
| 15 | <synonym xml:lang="en">Perfluoroacetic acid</synonym> | |
| 16 | <synonym xml:lang="de">Perfluoroessig säure</synonym> | |
| 17 | <synonym xml:lang="fr">Acide perfluoroacétique</synonym> | |
| 18 | <synonym xml:lang="tw">Perfluoroacetic acid</synonym> | |
| 19 | <authors>Jerome Pansanel</authors> | |
| 20 | <date>2006-05-10</date> | |
| 21 | </entry> | |
| 22 | <entry id="CS_2-hydroxypropane-1_2_3-tricarboxylic_acid"> | |
| 23 | <name xml:lang="en">Citric acid</name> | |
| 24 | <name xml:lang="de">Zitronsaüre</name> | |
| 25 | <name xml:lang="fr">Acide citrique</name> | |
| 26 | <name xml:lang="tw">Citric acid 檸檬酸</name> | |
| 27 | <filename>citric_acid</filename> | |
| 28 | <synonym xml:lang="en">2-Hydroxypropane-1,2,3-tricarboxylic acid</synonym> | |
| 29 | <synonym xml:lang="de">2-Hydroxypropan-1,2,3-tricarbonsäure</synonym> | |
| 30 | <synonym xml:lang="fr">Acide 2-hydroxypropan-1,2,3-tricarboxylique</synonym> | |
| 31 | <synonym xml:lang="tw">2-Hydroxypropane-1,2,3-tricarboxylic acid 2-羥基丙-1,2,3-三酸</synonym> | |
| 32 | <authors>Jerome Pansanel</authors> | |
| 33 | <date>2006-05-10</date> | |
| 34 | </entry> | |
| 35 | <entry id="CS_2R-2-1S-1_2-dihydroxyethyl-4_5-dihydroxyfuran-3-one"> | |
| 36 | <name xml:lang="en">L-Ascorbic acid</name> | |
| 37 | <name xml:lang="de">L-Ascorbinsäure</name> | |
| 38 | <name xml:lang="fr">Acide L-ascorbique</name> | |
| 39 | <name xml:lang="tw">L-Ascorbic acid L-抗壞血酸</name> | |
| 40 | <filename>L-ascorbic_acid</filename> | |
| 41 | <synonym xml:lang="en">(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxyfuran-3-one</synonym> | |
| 42 | <synonym xml:lang="de">(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxyfuran-3-on</synonym> | |
| 43 | <synonym xml:lang="fr">(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxyfuran-3-one</synonym> | |
| 44 | <synonym xml:lang="tw">(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxyfuran-3-one (2R)-2-[(1S)-1,2-二羥乙基]-4,5-二羥基夫喃-3-酮</synonym> | |
| 45 | <synonym xml:lang="tw">抗壞血酸又叫維他命 C (vitamin C)</synonym> | |
| 46 | <authors>Jerome Pansanel</authors> | |
| 47 | <date>2006-05-10</date> | |
| 48 | </entry> | |
| 49 | <entry id="CS_R-2-hydroxybutanedioic_acid"> | |
| 50 | <name xml:lang="en">D-Malic acid</name> | |
| 51 | <name xml:lang="de">D-Äpfelsäure</name> | |
| 52 | <name xml:lang="fr">Acide D-malique</name> | |
| 53 | <name xml:lang="tw">D-Malic acid 蘋果酸</name> | |
| 54 | <filename>D-malic_acid</filename> | |
| 55 | <synonym xml:lang="en">(R)-2-Hydroxybutanedioic acid</synonym> | |
| 56 | <synonym xml:lang="en">(R)-2-Hydroxysuccinic acid</synonym> | |
| 57 | <synonym xml:lang="de">(R)-2-Hydroxysuccinicsäure</synonym> | |
| 58 | <synonym xml:lang="de">(R)-2-Hydroxybutandicarbonsäure</synonym> | |
| 59 | <synonym xml:lang="fr">Acide (R)-2-hydroxybutanedioïque</synonym> | |
| 60 | <synonym xml:lang="fr">Acide (R)-2-hydroxysuccinique</synonym> | |
| 61 | <synonym xml:lang="tw">(R)-2-Hydroxybutanedioic acid (R)-2-羥基丁二酸</synonym> | |
| 62 | <synonym xml:lang="tw">(R)-2-Hydroxysuccinic acid (R)-2-羥基琥珀酸</synonym> | |
| 63 | <authors>Jerome Pansanel</authors> | |
| 64 | <date>2006-05-10</date> | |
| 65 | </entry> | |
| 66 | <entry id="CS_R-2-hydroxypropanoic_acid"> | |
| 67 | <name xml:lang="en">D-Lactic acid</name> | |
| 68 | <name xml:lang="de">D-Milchsäure</name> | |
| 69 | <name xml:lang="fr">Acide D-lactique</name> | |
| 70 | <name xml:lang="tw">D-Lactic acid D-乳酸</name> | |
| 71 | <filename>D-lactic_acid</filename> | |
| 72 | <synonym xml:lang="en">(R)-2-Hydroxypropanoic acid</synonym> | |
| 73 | <synonym xml:lang="de">(R)-2-Hydroxypropansäure</synonym> | |
| 74 | <synonym xml:lang="fr">Acide (R)-2-hydroxypropanoïque</synonym> | |
| 75 | <synonym xml:lang="tw">(R)-2-Hydroxypropanoic acid (R)-2-羥基丙酸</synonym> | |
| 76 | <authors>Jerome Pansanel</authors> | |
| 77 | <date>2006-05-10</date> | |
| 78 | </entry> | |
| 79 | <entry id="CS_2R_3R-2_3-dihydroxybutanedioic_acid"> | |
| 80 | <name xml:lang="en">L-Tartaric acid</name> | |
| 81 | <name xml:lang="de">L-Weinsäure</name> | |
| 82 | <name xml:lang="fr">Acide L-tartrique</name> | |
| 83 | <name xml:lang="tw">L-Tartaric acid L-酒石酸</name> | |
| 84 | <filename>L-tartaric_acid</filename> | |
| 85 | <synonym xml:lang="en">(2R,3R)-2,3-Dihydroxybutanedioic acid</synonym> | |
| 86 | <synonym xml:lang="de">(2R,3R)-2,3-Dihydroxybutandicarbonsäure</synonym> | |
| 87 | <synonym xml:lang="fr">Acide (2R,3R)-2,3-Dihydroxybutanedioïque</synonym> | |
| 88 | <synonym xml:lang="tw">(2R,3R)-2,3-Dihydroxybutanedioic acid (2R,3R)-2,3-二羥基丁二酸</synonym> | |
| 89 | <authors>Jerome Pansanel</authors> | |
| 90 | <date>2006-05-10</date> | |
| 91 | </entry> | |
| 92 | <entry id="CS_S-2-hydroxybutanedioic_acid"> | |
| 93 | <name xml:lang="en">L-Malic acid</name> | |
| 94 | <name xml:lang="de">L-Äpfelsäure</name> | |
| 95 | <name xml:lang="fr">Acide L-malique</name> | |
| 96 | <name xml:lang="tw">L-Malic acid L-蘋果酸</name> | |
| 97 | <filename>L-malic_acid</filename> | |
| 98 | <synonym xml:lang="en">(S)-2-Hydroxybutanedioic acid</synonym> | |
| 99 | <synonym xml:lang="de">(S)-2-Hydroxybutanedicarbonsäure</synonym> | |
| 100 | <synonym xml:lang="fr">Acide (S)-2-hydroxybutanedioïque</synonym> | |
| 101 | <synonym xml:lang="tw">(S)-2-Hydroxybutanedioic acid (S)-2-羥基丁二酸</synonym> | |
| 102 | <authors>Jerome Pansanel</authors> | |
| 103 | <date>2006-05-10</date> | |
| 104 | </entry> | |
| 105 | <entry id="CS_S-2-hydroxypropanoic_acid"> | |
| 106 | <name xml:lang="en">L-Lactic acid</name> | |
| 107 | <name xml:lang="de">L-Milchsäure</name> | |
| 108 | <name xml:lang="fr">Acide L-lactique</name> | |
| 109 | <name xml:lang="tw">L-Lactic acid L-乳酸</name> | |
| 110 | <filename>L-lactic_acid</filename> | |
| 111 | <synonym xml:lang="en">(S)-2-Hydroxypropanoic acid</synonym> | |
| 112 | <synonym xml:lang="de">(S)-2-Hydroxypropansäure</synonym> | |
| 113 | <synonym xml:lang="fr">Acide (S)-2-hydroxypropanoïque</synonym> | |
| 114 | <synonym xml:lang="tw">(S)-2-Hydroxypropanoic acid (S)-2-羥基丙酸</synonym> | |
| 115 | <authors>Jerome Pansanel</authors> | |
| 116 | <date>2006-05-10</date> | |
| 117 | </entry> | |
| 118 | <entry id="CS_2S_3S-2_3-dihydroxybutanedioic_acid"> | |
| 119 | <name xml:lang="en">(2S,3S)-2,3-Dihydroxybutanedioic acid</name> | |
| 120 | <name xml:lang="de">(2S,3S)-2,3-Dihydroxybutandicarbonsäure</name> | |
| 121 | <name xml:lang="fr">Acide (2S,3S)-2,3-dihydroxybutanedioïque</name> | |
| 122 | <name xml:lang="tw">(2S,3S)-2,3-Dihydroxybutanedioic acid (2S,3S)-2,3-二羥基丁二酸</name> | |
| 123 | <filename>D-tartaric_acid</filename> | |
| 124 | <synonym xml:lang="en">D-Tartaric acid</synonym> | |
| 125 | <synonym xml:lang="de">D-Weinsäure</synonym> | |
| 126 | <synonym xml:lang="fr">Acide D-tartrique</synonym> | |
| 127 | <synonym xml:lang="tw">D-Tartaric acid D-酒石酸</synonym> | |
| 128 | <authors>Jerome Pansanel</authors> | |
| 129 | <date>2006-05-10</date> | |
| 130 | </entry> | |
| 131 | <entry id="CS_acetic_acid"> | |
| 132 | <name xml:lang="en">Acetic acid</name> | |
| 133 | <name xml:lang="de">Essigsäure</name> | |
| 134 | <name xml:lang="fr">Acide acétique</name> | |
| 135 | <name xml:lang="tw">Acetic acid 醋酸</name> | |
| 136 | <filename>acetic_acid</filename> | |
| 137 | <synonym xml:lang="en">Ethanoic acid</synonym> | |
| 138 | <synonym xml:lang="fr">Acide éthanoïque</synonym> | |
| 139 | <synonym xml:lang="tw">Ethanoic acid 乙酸</synonym> | |
| 140 | <authors>Jerome Pansanel</authors> | |
| 141 | <date>2006-05-10</date> | |
| 142 | </entry> | |
| 143 | <entry id="CS_butanedioic_acid"> | |
| 144 | <name xml:lang="en">Butanedioic acid</name> | |
| 145 | <name xml:lang="de">Butandisäure</name> | |
| 146 | <name xml:lang="fr">Acide butanedioïque</name> | |
| 147 | <name xml:lang="tw">Butanedioic acid 丁二酸</name> | |
| 148 | <filename>butanedioic_acid</filename> | |
| 149 | <synonym xml:lang="en">Succinic acid</synonym> | |
| 150 | <synonym xml:lang="de">Bernsteinsäure</synonym> | |
| 151 | <synonym xml:lang="fr">Acide succinique</synonym> | |
| 152 | <synonym xml:lang="tw">Succinic acid 琥珀酸</synonym> | |
| 153 | <authors>Jerome Pansanel</authors> | |
| 154 | <date>2006-05-10</date> | |
| 155 | </entry> | |
| 156 | <entry id="CS_butanoic_acid"> | |
| 157 | <name xml:lang="en">Butanoic acid</name> | |
| 158 | <name xml:lang="de">Butansäure</name> | |
| 159 | <name xml:lang="fr">Acide butanoïque</name> | |
| 160 | <name xml:lang="tw">Butanoic acid 丁酸</name> | |
| 161 | <filename>butanoic_acid</filename> | |
| 162 | <synonym xml:lang="en">n-Butyric acid</synonym> | |
| 163 | <synonym xml:lang="de">Buttersäure</synonym> | |
| 164 | <synonym xml:lang="fr">Acide n-butyrique</synonym> | |
| 165 | <synonym xml:lang="tw">n-Butyric acid 正酪酸</synonym> | |
| 166 | <authors>Jerome Pansanel</authors> | |
| 167 | <date>2006-05-10</date> | |
| 168 | </entry> | |
| 169 | <entry id="CS_formic_acid"> | |
| 170 | <name xml:lang="en">Formic acid</name> | |
| 171 | <name xml:lang="de">Ameisensäure</name> | |
| 172 | <name xml:lang="fr">Acide formique</name> | |
| 173 | <name xml:lang="tw">Formic acid 蟻酸</name> | |
| 174 | <filename>formic_acid</filename> | |
| 175 | <synonym xml:lang="en">Methanoic acid</synonym> | |
| 176 | <synonym xml:lang="fr">Acide méthanoïque</synonym> | |
| 177 | <synonym xml:lang="tw">Methanoic acid 甲酸</synonym> | |
| 178 | <authors>Jerome Pansanel</authors> | |
| 179 | <date>2006-05-10</date> | |
| 180 | </entry> | |
| 181 | <entry id="CS_isobutyric_acid"> | |
| 182 | <name xml:lang="en">Isobutyric acid</name> | |
| 183 | <name xml:lang="de">Isobuttersäure</name> | |
| 184 | <name xml:lang="fr">Acide isobutyrique</name> | |
| 185 | <name xml:lang="tw">Isobutyric acid 異丁酸</name> | |
| 186 | <filename>isobutyric_acid</filename> | |
| 187 | <authors>Jerome Pansanel</authors> | |
| 188 | <date>2006-05-10</date> | |
| 189 | </entry> | |
| 190 | <entry id="CS_oxalic_acid"> | |
| 191 | <name xml:lang="en">Oxalic acid</name> | |
| 192 | <name xml:lang="de">Oxalsäure</name> | |
| 193 | <name xml:lang="fr">Acide oxalique</name> | |
| 194 | <name xml:lang="tw">Oxalic acid 草酸/乙二酸</name> | |
| 195 | <filename>oxalic_acid</filename> | |
| 196 | <authors>Jerome Pansanel</authors> | |
| 197 | <date>2006-05-10</date> | |
| 198 | </entry> | |
| 199 | <entry id="CS_propanoic_acid"> | |
| 200 | <name xml:lang="en">Propanoic acid</name> | |
| 201 | <name xml:lang="fr">Acide propanoïque</name> | |
| 202 | <name xml:lang="de">Propansäure</name> | |
| 203 | <name xml:lang="tw">Propanoic acid 丙酸</name> | |
| 204 | <filename>propanoic_acid</filename> | |
| 205 | <synonym xml:lang="en">Propionic acid</synonym> | |
| 206 | <synonym xml:lang="fr">Acide propionique</synonym> | |
| 207 | <synonym xml:lang="tw">Propionic acid 丙酸</synonym> | |
| 208 | <authors>Jerome Pansanel</authors> | |
| 209 | <date>2006-05-10</date> | |
| 210 | </entry> | |
| 211 | <entry id="CS_2_2_2-trichloroacetic_acid"> | |
| 212 | <name xml:lang="en">2,2,2-Trichloroacetic acid</name> | |
| 213 | <name xml:lang="fr">Acide 2,2,2-trichloroacétique</name> | |
| 214 | <name xml:lang="tw">2,2,2-Trichloroacetic acid 2,2,2-三氯乙酸 (縮寫為 TCA)</name> | |
| 215 | <filename>2_2_2-trichloroacetic_acid</filename> | |
| 216 | <authors>Jerome Pansanel</authors> | |
| 217 | <date>2006-11-24</date> | |
| 218 | </entry> | |
| 219 | <entry id="CS_2_2-dichloroacetic_acid"> | |
| 220 | <name xml:lang="en">2,2-Dichloroacetic acid</name> | |
| 221 | <name xml:lang="fr">Acide 2,2-dichloroacétique</name> | |
| 222 | <name xml:lang="tw">2,2-Dichloroacetic acid 2,2-二氯乙酸</name> | |
| 223 | <filename>2_2-dichloroacetic_acid</filename> | |
| 224 | <authors>Jerome Pansanel</authors> | |
| 225 | <date>2006-11-24</date> | |
| 226 | </entry> | |
| 227 | <entry id="CS_E-2-methylbut-2-enedioic_acid"> | |
| 228 | <name xml:lang="en">(E)-2-Methylbut-2-enedioic acid</name> | |
| 229 | <name xml:lang="fr">Acide (E)-2-méthylbut-2-ènedioïque</name> | |
| 230 | <name xml:lang="tw">(E)-2-Methylbut-2-enedioic acid (E)-2-甲基丁-2-烯二酸</name> | |
| 231 | <filename>E-2-methylbut-2-enedioic_acid</filename> | |
| 232 | <synonym xml:lang="en">Mesaconic acid</synonym> | |
| 233 | <synonym xml:lang="fr">Acide mésaconique</synonym> | |
| 234 | <synonym xml:lang="tw">Mesaconic acid 中康酸</synonym> | |
| 235 | <authors>Jerome Pansanel</authors> | |
| 236 | <date>2007-09-17</date> | |
| 237 | </entry> | |
| 238 | <entry id="CS_E-butenedioic_acid"> | |
| 239 | <name xml:lang="en">(E)-Butenedioic acid</name> | |
| 240 | <name xml:lang="fr">Acide (E)-butènedioïque</name> | |
| 241 | <name xml:lang="tw">(E)-Butenedioic acid (E)-丁烯二酸</name> | |
| 242 | <filename>E-butenedioic_acid</filename> | |
| 243 | <synonym xml:lang="en">Fumaric acid</synonym> | |
| 244 | <synonym xml:lang="fr">Acide fumarique</synonym> | |
| 245 | <synonym xml:lang="tw">Fumaric acid 富馬酸/延胡索酸 boletic acid</synonym> | |
| 246 | <synonym xml:lang="tw">反丁烯二酸</synonym> | |
| 247 | <authors>Jerome Pansanel</authors> | |
| 248 | <date>2007-09-17</date> | |
| 249 | </entry> | |
| 250 | <entry id="CS_Z-2-methylbut-2-enedioic_acid"> | |
| 251 | <name xml:lang="en">(Z)-2-Methylbut-2-enedioic acid</name> | |
| 252 | <name xml:lang="fr">Acide (Z)-2-méthylbut-2-ènedioïque</name> | |
| 253 | <name xml:lang="tw">(Z)-2-Methylbut-2-enedioic acid (Z)-2-甲基丁-2-烯二酸</name> | |
| 254 | <filename>Z-2-methylbut-2-enedioic_acid</filename> | |
| 255 | <synonym xml:lang="en">Citraconic acid</synonym> | |
| 256 | <synonym xml:lang="fr">Acide Citraconique</synonym> | |
| 257 | <synonym xml:lang="tw">Citraconic acid 檸康酸/甲基順丁烯二酸</synonym> | |
| 258 | <authors>Jerome Pansanel</authors> | |
| 259 | <date>2007-09-17</date> | |
| 260 | </entry> | |
| 261 | <entry id="CS_Z-butenedioic_acid"> | |
| 262 | <name xml:lang="en">(Z)-Butenedioic acid</name> | |
| 263 | <name xml:lang="fr">Acide (Z)-butènedioïque</name> | |
| 264 | <name xml:lang="tw">(Z)-Butenedioic acid (Z)-丁烯二酸</name> | |
| 265 | <filename>Z-butenedioic_acid</filename> | |
| 266 | <synonym xml:lang="en">Maleic acid</synonym> | |
| 267 | <synonym xml:lang="en">Toxilic acid</synonym> | |
| 268 | <synonym xml:lang="fr">Acide maléique</synonym> | |
| 269 | <synonym xml:lang="fr">Acide toxilique</synonym> | |
| 270 | <synonym xml:lang="tw">Maleic acid 馬來酸</synonym> | |
| 271 | <synonym xml:lang="tw">Toxilic acid</synonym> | |
| 272 | <synonym xml:lang="tw">順丁烯二酸</synonym> | |
| 273 | <authors>Jerome Pansanel</authors> | |
| 274 | <date>2007-09-17</date> | |
| 275 | </entry> | |
| 276 | <entry id="CS_4-aminobutanoic_acid"> | |
| 277 | <name xml:lang="en">4-Aminobutanoic acid</name> | |
| 278 | <name xml:lang="fr">Acide 4-aminobutanoïque</name> | |
| 279 | <name xml:lang="tw">4-Aminobutanoic acid 4-胺基丁酸</name> | |
| 280 | <filename>4-aminobutanoic_acid</filename> | |
| 281 | <synonym xml:lang="en">4-Aminobutyric acid</synonym> | |
| 282 | <synonym xml:lang="en">gamma-Aminobutyric acid</synonym> | |
| 283 | <synonym xml:lang="fr">Acide 4-aminobutyrique</synonym> | |
| 284 | <synonym xml:lang="fr">Acide gamma-aminobutyrique</synonym> | |
| 285 | <synonym xml:lang="tw">4-Aminobutyric acid 4-胺基丁酸</synonym> | |
| 286 | <synonym xml:lang="tw">gamma-Aminobutyric acid 伽馬-胺基丁酸 (簡稱為 GABA)</synonym> | |
| 287 | <authors>Jerome Pansanel</authors> | |
| 288 | <date>2009-07-06</date> | |
| 289 | </entry> | |
| 290 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_isobutyric_acid"> | |
| 7 | <formula concise=" C 4 H 8 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)"/> | |
| 9 | <name convention="IUPAC">Isobutyric acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.234845" y3="-0.140602" z3="0.480292"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.524884" y3="-0.211084" z3="-0.354144"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.679635" y3="0.666359" z3="-0.996440"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.788182" y3="-1.099312" z3="-0.942492"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.097833" y3="-0.287668" z3="0.157891"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.003027" y3="-1.200672" z3="0.797733"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.242880" y3="0.939227" z3="0.989298"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.438491" y3="1.032136" z3="1.845248"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.157598" y3="1.862786" z3="0.401183"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.265685" y3="0.891339" z3="1.386032"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.898157" y3="-0.412928" z3="-0.988627"/> | |
| 22 | <atom id="a12" elementType="O" x3="-0.740346" y3="-0.163919" z3="-2.163940"/> | |
| 23 | <atom id="a13" elementType="O" x3="-2.160688" y3="-0.854333" z3="-0.767827"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.301545" y3="-1.021329" z3="0.155792"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a2 a4" order="1"/> | |
| 30 | <bond atomRefs2="a2 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="1"/> | |
| 32 | <bond atomRefs2="a5 a7" order="1"/> | |
| 33 | <bond atomRefs2="a5 a11" order="1"/> | |
| 34 | <bond atomRefs2="a7 a8" order="1"/> | |
| 35 | <bond atomRefs2="a7 a9" order="1"/> | |
| 36 | <bond atomRefs2="a7 a10" order="1"/> | |
| 37 | <bond atomRefs2="a11 a12" order="2"/> | |
| 38 | <bond atomRefs2="a11 a13" order="1"/> | |
| 39 | <bond atomRefs2="a13 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">88.1051</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">88.0524295</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-47</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:bp" title="Boiling point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">154</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_oxalic_acid"> | |
| 7 | <formula concise=" C 2 H 2 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)"/> | |
| 9 | <name convention="IUPAC">Oxalic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="1.600049" y3="0.790047" z3="0.112475"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.737732" y3="-0.010031" z3="-0.182801"/> | |
| 13 | <atom id="a3" elementType="O" x3="1.102611" y3="-1.069051" z3="-0.934307"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.033537" y3="-1.028389" z3="-1.132456"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.737548" y3="0.010136" z3="0.182931"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.599867" y3="-0.789795" z3="-0.112804"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.102670" y3="1.068775" z3="0.934937"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.033845" y3="1.028308" z3="1.132024"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="2"/> | |
| 22 | <bond atomRefs2="a2 a3" order="1"/> | |
| 23 | <bond atomRefs2="a2 a5" order="1"/> | |
| 24 | <bond atomRefs2="a3 a4" order="1"/> | |
| 25 | <bond atomRefs2="a5 a6" order="2"/> | |
| 26 | <bond atomRefs2="a5 a7" order="1"/> | |
| 27 | <bond atomRefs2="a7 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">90.0349</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">89.9953085</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">189</scalar> | |
| 38 | </property> | |
| 39 | </propertyList> | |
| 40 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propanoic_acid"> | |
| 7 | <formula concise=" C 3 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)"/> | |
| 9 | <name convention="IUPAC">Propanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.660564" y3="-0.795334" z3="0.520940"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.117524" y3="-0.703748" z3="-0.428830"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.523549" y3="0.167479" z3="-0.958985"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.353856" y3="-1.591822" z3="-1.028965"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.376005" y3="-0.586159" z3="-0.214762"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.902340" y3="-0.520445" z3="-1.187765"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.767718" y3="-1.493618" z3="0.285538"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.699020" y3="0.615365" z3="0.637691"/> | |
| 19 | <atom id="a9" elementType="O" x3="-0.725515" y3="0.707882" z3="1.851675"/> | |
| 20 | <atom id="a10" elementType="O" x3="-1.001400" y3="1.745949" z3="-0.043112"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.183496" y3="2.454453" z3="0.566575"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="1"/> | |
| 25 | <bond atomRefs2="a2 a3" order="1"/> | |
| 26 | <bond atomRefs2="a2 a4" order="1"/> | |
| 27 | <bond atomRefs2="a2 a5" order="1"/> | |
| 28 | <bond atomRefs2="a5 a6" order="1"/> | |
| 29 | <bond atomRefs2="a5 a7" order="1"/> | |
| 30 | <bond atomRefs2="a5 a8" order="1"/> | |
| 31 | <bond atomRefs2="a8 a9" order="2"/> | |
| 32 | <bond atomRefs2="a8 a10" order="1"/> | |
| 33 | <bond atomRefs2="a10 a11" order="1"/> | |
| 34 | </bondArray> | |
| 35 | <propertyList> | |
| 36 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">74.0785</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">74.0367794</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:mp" title="Melting point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-23</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:bp" title="Boiling point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">141</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-acetamidophenyl_2-hydroxybenzoate"> | |
| 7 | <formula concise=" C 15 H 13 N 1 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)"/> | |
| 9 | <name convention="IUPAC">(4-Acetamidophenyl) 2-hydroxybenzoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.226430" y3="2.287385" z3="0.166429"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.238373" y3="0.904815" z3="0.027786"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.028852" y3="0.217436" z3="-0.099843"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.193402" y3="0.896011" z3="-0.111677"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.199953" y3="2.275773" z3="0.031502"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.007291" y3="2.975844" z3="0.178152"/> | |
| 17 | <atom id="a7" elementType="O" x3="0.050964" y3="-1.151816" z3="-0.369652"/> | |
| 18 | <atom id="a8" elementType="N" x3="-0.059041" y3="4.393788" z3="0.396702"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.820789" y3="5.366474" z3="-0.146146"/> | |
| 20 | <atom id="a10" elementType="O" x3="1.832359" y3="5.033113" z3="-0.743533"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.438442" y3="6.803727" z3="0.110810"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.180851" y3="2.822395" z3="0.248187"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.192316" y3="0.366275" z3="0.009677"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.133676" y3="0.350263" z3="-0.245634"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.160052" y3="2.806444" z3="0.026502"/> | |
| 26 | <atom id="a16" elementType="C" x3="-0.068380" y3="-2.034676" z3="0.676027"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.950036" y3="4.732064" z3="0.689001"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.482645" y3="7.068525" z3="-0.425286"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.226130" y3="7.490152" z3="-0.226934"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.273088" y3="6.991833" z3="1.180274"/> | |
| 31 | <atom id="a21" elementType="C" x3="-0.048102" y3="-3.446904" z3="0.200742"/> | |
| 32 | <atom id="a22" elementType="O" x3="-0.140215" y3="-1.638996" z3="1.818142"/> | |
| 33 | <atom id="a23" elementType="C" x3="1.177246" y3="-4.109080" z3="0.125465"/> | |
| 34 | <atom id="a24" elementType="C" x3="-1.222963" y3="-4.135382" z3="-0.142208"/> | |
| 35 | <atom id="a25" elementType="C" x3="-1.163846" y3="-5.481527" z3="-0.536901"/> | |
| 36 | <atom id="a26" elementType="C" x3="0.064885" y3="-6.123651" z3="-0.593115"/> | |
| 37 | <atom id="a27" elementType="C" x3="1.233082" y3="-5.441193" z3="-0.265041"/> | |
| 38 | <atom id="a28" elementType="H" x3="2.099246" y3="-3.572334" z3="0.376357"/> | |
| 39 | <atom id="a29" elementType="O" x3="-2.397931" y3="-3.442205" z3="-0.080125"/> | |
| 40 | <atom id="a30" elementType="H" x3="-2.078431" y3="-6.027625" z3="-0.796478"/> | |
| 41 | <atom id="a31" elementType="H" x3="0.114268" y3="-7.174140" z3="-0.898974"/> | |
| 42 | <atom id="a32" elementType="H" x3="2.198413" y3="-5.955588" z3="-0.309274"/> | |
| 43 | <atom id="a33" elementType="H" x3="-3.104351" y3="-4.047207" z3="-0.270931"/> | |
| 44 | </atomArray> | |
| 45 | <bondArray> | |
| 46 | <bond atomRefs2="a1 a2" order="2"/> | |
| 47 | <bond atomRefs2="a2 a3" order="1"/> | |
| 48 | <bond atomRefs2="a3 a4" order="2"/> | |
| 49 | <bond atomRefs2="a4 a5" order="1"/> | |
| 50 | <bond atomRefs2="a5 a6" order="2"/> | |
| 51 | <bond atomRefs2="a6 a1" order="1"/> | |
| 52 | <bond atomRefs2="a3 a7" order="1"/> | |
| 53 | <bond atomRefs2="a6 a8" order="1"/> | |
| 54 | <bond atomRefs2="a8 a9" order="1"/> | |
| 55 | <bond atomRefs2="a9 a10" order="2"/> | |
| 56 | <bond atomRefs2="a9 a11" order="1"/> | |
| 57 | <bond atomRefs2="a1 a12" order="1"/> | |
| 58 | <bond atomRefs2="a2 a13" order="1"/> | |
| 59 | <bond atomRefs2="a4 a14" order="1"/> | |
| 60 | <bond atomRefs2="a5 a15" order="1"/> | |
| 61 | <bond atomRefs2="a7 a16" order="1"/> | |
| 62 | <bond atomRefs2="a8 a17" order="1"/> | |
| 63 | <bond atomRefs2="a11 a18" order="1"/> | |
| 64 | <bond atomRefs2="a11 a19" order="1"/> | |
| 65 | <bond atomRefs2="a11 a20" order="1"/> | |
| 66 | <bond atomRefs2="a16 a21" order="1"/> | |
| 67 | <bond atomRefs2="a16 a22" order="2"/> | |
| 68 | <bond atomRefs2="a21 a23" order="2"/> | |
| 69 | <bond atomRefs2="a21 a24" order="1"/> | |
| 70 | <bond atomRefs2="a24 a25" order="2"/> | |
| 71 | <bond atomRefs2="a25 a26" order="1"/> | |
| 72 | <bond atomRefs2="a26 a27" order="2"/> | |
| 73 | <bond atomRefs2="a27 a23" order="1"/> | |
| 74 | <bond atomRefs2="a23 a28" order="1"/> | |
| 75 | <bond atomRefs2="a24 a29" order="1"/> | |
| 76 | <bond atomRefs2="a25 a30" order="1"/> | |
| 77 | <bond atomRefs2="a26 a31" order="1"/> | |
| 78 | <bond atomRefs2="a27 a32" order="1"/> | |
| 79 | <bond atomRefs2="a29 a33" order="1"/> | |
| 80 | </bondArray> | |
| 81 | <propertyList> | |
| 82 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 83 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">271.2680</scalar> | |
| 84 | </property> | |
| 85 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 86 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">271.0844579</scalar> | |
| 87 | </property> | |
| 88 | </propertyList> | |
| 89 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "drugs") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_S-1-phenylpropan-2-amine"> | |
| 7 | <formula concise=" C 9 H 13 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(S)-1-Phenylpropan-2-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.895425" y3="2.096261" z3="-0.653096"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.630549" y3="0.764987" z3="-0.354976"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.543056" y3="0.429621" z3="0.454505"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.274604" y3="1.441193" z3="0.959923"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.005211" y3="2.772356" z3="0.661014"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.078743" y3="3.101546" z3="-0.145290"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.267177" y3="-1.004085" z3="0.776980"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.408793" y3="-1.719755" z3="-0.403049"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.862183" y3="-1.278049" z3="-0.542636"/> | |
| 20 | <atom id="a10" elementType="N" x3="-0.262551" y3="-3.189197" z3="-0.236313"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.749148" y3="2.353415" z3="-1.288435"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.273591" y3="-0.027830" z3="-0.754383"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.131496" y3="1.185266" z3="1.593646"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.648956" y3="3.561803" z3="1.062118"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.289664" y3="4.149822" z3="-0.379658"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.365590" y3="-1.080127" z3="1.684976"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.223643" y3="-1.504783" z3="1.032275"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.145451" y3="-1.461674" z3="-1.340230"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.471239" y3="-1.578217" z3="0.321746"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.332963" y3="-1.699189" z3="-1.440752"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.703458" y3="-3.652067" z3="-1.003263"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.701953" y3="-3.477669" z3="0.613535"/> | |
| 33 | <atom id="a23" elementType="H" x3="-1.927449" y3="-0.183631" z3="-0.618635"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="1"/> | |
| 37 | <bond atomRefs2="a2 a3" order="2"/> | |
| 38 | <bond atomRefs2="a3 a4" order="1"/> | |
| 39 | <bond atomRefs2="a4 a5" order="2"/> | |
| 40 | <bond atomRefs2="a5 a6" order="1"/> | |
| 41 | <bond atomRefs2="a6 a1" order="2"/> | |
| 42 | <bond atomRefs2="a3 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="1"/> | |
| 44 | <bond atomRefs2="a8 a9" order="1"/> | |
| 45 | <bond atomRefs2="a8 a10" order="1"/> | |
| 46 | <bond atomRefs2="a1 a11" order="1"/> | |
| 47 | <bond atomRefs2="a2 a12" order="1"/> | |
| 48 | <bond atomRefs2="a4 a13" order="1"/> | |
| 49 | <bond atomRefs2="a5 a14" order="1"/> | |
| 50 | <bond atomRefs2="a6 a15" order="1"/> | |
| 51 | <bond atomRefs2="a7 a16" order="1"/> | |
| 52 | <bond atomRefs2="a7 a17" order="1"/> | |
| 53 | <bond atomRefs2="a8 a18" order="1"/> | |
| 54 | <bond atomRefs2="a9 a19" order="1"/> | |
| 55 | <bond atomRefs2="a9 a20" order="1"/> | |
| 56 | <bond atomRefs2="a10 a21" order="1"/> | |
| 57 | <bond atomRefs2="a10 a22" order="1"/> | |
| 58 | <bond atomRefs2="a9 a23" order="1"/> | |
| 59 | </bondArray> | |
| 60 | <propertyList> | |
| 61 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">135.2062</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">135.1047994</scalar> | |
| 66 | </property> | |
| 67 | </propertyList> | |
| 68 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_N-4-hydroxyphenyl_acetamide"> | |
| 7 | <formula concise=" C 8 H 9 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)"/> | |
| 9 | <name convention="IUPAC">N-(4-Hydroxyphenyl)acetamide</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.114292" y3="-0.678972" z3="-0.147358"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.233661" y3="-2.059993" z3="-0.201604"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.089259" y3="-2.860388" z3="-0.093567"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.174374" y3="-2.279720" z3="0.068626"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.286756" y3="-0.898101" z3="0.122115"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.145965" y3="-0.087293" z3="0.014839"/> | |
| 17 | <atom id="a7" elementType="O" x3="0.288160" y3="-4.214110" z3="-0.156010"/> | |
| 18 | <atom id="a8" elementType="N" x3="-0.345671" y3="1.331411" z3="0.079870"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.609112" y3="2.370615" z3="-0.001456"/> | |
| 20 | <atom id="a10" elementType="O" x3="1.799325" y3="2.131324" z3="-0.146853"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.054279" y3="3.772573" z3="0.103308"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.020479" y3="-0.063184" z3="-0.233553"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.220115" y3="-2.520908" z3="-0.328602"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.072996" y3="-2.901501" z3="0.153584"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.283467" y3="-0.457119" z3="0.249568"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.558109" y3="-4.635035" z3="-0.071837"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.293954" y3="1.615208" z3="0.197352"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.659998" y3="3.983011" z3="-0.704107"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.854652" y3="4.521844" z3="0.035850"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.462044" y3="3.930337" z3="1.059834"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="2"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="2"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a5 a6" order="2"/> | |
| 38 | <bond atomRefs2="a6 a1" order="1"/> | |
| 39 | <bond atomRefs2="a3 a7" order="1"/> | |
| 40 | <bond atomRefs2="a6 a8" order="1"/> | |
| 41 | <bond atomRefs2="a8 a9" order="1"/> | |
| 42 | <bond atomRefs2="a9 a10" order="2"/> | |
| 43 | <bond atomRefs2="a9 a11" order="1"/> | |
| 44 | <bond atomRefs2="a1 a12" order="1"/> | |
| 45 | <bond atomRefs2="a2 a13" order="1"/> | |
| 46 | <bond atomRefs2="a4 a14" order="1"/> | |
| 47 | <bond atomRefs2="a5 a15" order="1"/> | |
| 48 | <bond atomRefs2="a7 a16" order="1"/> | |
| 49 | <bond atomRefs2="a8 a17" order="1"/> | |
| 50 | <bond atomRefs2="a11 a18" order="1"/> | |
| 51 | <bond atomRefs2="a11 a19" order="1"/> | |
| 52 | <bond atomRefs2="a11 a20" order="1"/> | |
| 53 | </bondArray> | |
| 54 | <propertyList> | |
| 55 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">151.1626</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">151.0633285</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:mp" title="Melting point"> | |
| 62 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">169</scalar> | |
| 63 | </property> | |
| 64 | </propertyList> | |
| 65 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_acepromazine"> | |
| 7 | <formula concise=" C 19 H 22 N 2 O 1 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3"/> | |
| 9 | <name convention="IUPAC">1-[10-(3-Dimethylaminopropyl)phenothiazin-2-yl]ethanone</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.965207" y3="-0.718019" z3="1.213329"/> | |
| 12 | <atom id="a2" elementType="C" x3="4.174618" y3="-1.386267" z3="1.097468"/> | |
| 13 | <atom id="a3" elementType="C" x3="4.199740" y3="-2.756653" z3="0.863669"/> | |
| 14 | <atom id="a4" elementType="C" x3="3.003768" y3="-3.449555" z3="0.755654"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.779027" y3="-2.788707" z3="0.879911"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.741346" y3="-1.402040" z3="1.100895"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.983353" y3="0.365072" z3="1.409722"/> | |
| 18 | <atom id="a8" elementType="H" x3="5.112738" y3="-0.829135" z3="1.192741"/> | |
| 19 | <atom id="a9" elementType="H" x3="5.153375" y3="-3.285552" z3="0.768600"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.011730" y3="-4.532317" z3="0.574517"/> | |
| 21 | <atom id="a11" elementType="S" x3="0.366815" y3="-3.819067" z3="0.761992"/> | |
| 22 | <atom id="a12" elementType="C" x3="-0.771167" y3="-1.266633" z3="0.935957"/> | |
| 23 | <atom id="a13" elementType="C" x3="-0.928584" y3="-2.644311" z3="0.710749"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.916891" y3="-0.451725" z3="0.891989"/> | |
| 25 | <atom id="a15" elementType="C" x3="-2.194384" y3="-3.171168" z3="0.437540"/> | |
| 26 | <atom id="a16" elementType="C" x3="-3.173153" y3="-0.983506" z3="0.620045"/> | |
| 27 | <atom id="a17" elementType="C" x3="-3.310190" y3="-2.353689" z3="0.390896"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.842365" y3="0.630402" z3="1.094409"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.298902" y3="-4.249812" z3="0.261270"/> | |
| 30 | <atom id="a20" elementType="C" x3="-4.373095" y3="-0.093115" z3="0.590669"/> | |
| 31 | <atom id="a21" elementType="H" x3="-4.306639" y3="-2.767919" z3="0.174199"/> | |
| 32 | <atom id="a22" elementType="N" x3="0.500639" y3="-0.683132" z3="1.314538"/> | |
| 33 | <atom id="a23" elementType="C" x3="0.587830" y3="0.803229" z3="1.207973"/> | |
| 34 | <atom id="a24" elementType="C" x3="0.709200" y3="1.326487" z3="-0.219119"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.456435" y3="1.139593" z3="1.817885"/> | |
| 36 | <atom id="a26" elementType="H" x3="-0.310879" y3="1.238680" z3="1.700613"/> | |
| 37 | <atom id="a27" elementType="C" x3="0.739860" y3="2.854096" z3="-0.222397"/> | |
| 38 | <atom id="a28" elementType="H" x3="-0.135171" y3="0.956903" z3="-0.837123"/> | |
| 39 | <atom id="a29" elementType="H" x3="1.632908" y3="0.935205" z3="-0.707692"/> | |
| 40 | <atom id="a30" elementType="H" x3="1.470665" y3="3.226392" z3="0.523866"/> | |
| 41 | <atom id="a31" elementType="H" x3="-0.247006" y3="3.263572" z3="0.071874"/> | |
| 42 | <atom id="a32" elementType="N" x3="1.119333" y3="3.464986" z3="-1.524410"/> | |
| 43 | <atom id="a33" elementType="C" x3="0.092359" y3="3.299869" z3="-2.576541"/> | |
| 44 | <atom id="a34" elementType="C" x3="2.470144" y3="3.045810" z3="-1.964360"/> | |
| 45 | <atom id="a35" elementType="H" x3="0.373198" y3="3.906494" z3="-3.447181"/> | |
| 46 | <atom id="a36" elementType="H" x3="-0.873333" y3="3.664383" z3="-2.203106"/> | |
| 47 | <atom id="a37" elementType="H" x3="-0.037357" y3="2.258469" z3="-2.909503"/> | |
| 48 | <atom id="a38" elementType="H" x3="3.211788" y3="3.504360" z3="-1.297964"/> | |
| 49 | <atom id="a39" elementType="H" x3="2.664576" y3="3.391186" z3="-2.987016"/> | |
| 50 | <atom id="a40" elementType="H" x3="2.605027" y3="1.948984" z3="-1.926996"/> | |
| 51 | <atom id="a41" elementType="O" x3="-4.411789" y3="0.948600" z3="1.220339"/> | |
| 52 | <atom id="a42" elementType="C" x3="-5.527667" y3="-0.543112" z3="-0.264239"/> | |
| 53 | <atom id="a43" elementType="H" x3="-5.333109" y3="-0.293781" z3="-1.315756"/> | |
| 54 | <atom id="a44" elementType="H" x3="-6.474292" y3="-0.067769" z3="0.021961"/> | |
| 55 | <atom id="a45" elementType="H" x3="-5.659711" y3="-1.635780" z3="-0.201871"/> | |
| 56 | </atomArray> | |
| 57 | <bondArray> | |
| 58 | <bond atomRefs2="a1 a2" order="2"/> | |
| 59 | <bond atomRefs2="a2 a3" order="1"/> | |
| 60 | <bond atomRefs2="a3 a4" order="2"/> | |
| 61 | <bond atomRefs2="a4 a5" order="1"/> | |
| 62 | <bond atomRefs2="a5 a6" order="2"/> | |
| 63 | <bond atomRefs2="a6 a1" order="1"/> | |
| 64 | <bond atomRefs2="a1 a7" order="1"/> | |
| 65 | <bond atomRefs2="a2 a8" order="1"/> | |
| 66 | <bond atomRefs2="a3 a9" order="1"/> | |
| 67 | <bond atomRefs2="a4 a10" order="1"/> | |
| 68 | <bond atomRefs2="a5 a11" order="1"/> | |
| 69 | <bond atomRefs2="a12 a13" order="2"/> | |
| 70 | <bond atomRefs2="a13 a11" order="1"/> | |
| 71 | <bond atomRefs2="a12 a14" order="1"/> | |
| 72 | <bond atomRefs2="a13 a15" order="1"/> | |
| 73 | <bond atomRefs2="a14 a16" order="2"/> | |
| 74 | <bond atomRefs2="a16 a17" order="1"/> | |
| 75 | <bond atomRefs2="a17 a15" order="2"/> | |
| 76 | <bond atomRefs2="a14 a18" order="1"/> | |
| 77 | <bond atomRefs2="a15 a19" order="1"/> | |
| 78 | <bond atomRefs2="a16 a20" order="1"/> | |
| 79 | <bond atomRefs2="a17 a21" order="1"/> | |
| 80 | <bond atomRefs2="a6 a22" order="1"/> | |
| 81 | <bond atomRefs2="a22 a12" order="1"/> | |
| 82 | <bond atomRefs2="a22 a23" order="1"/> | |
| 83 | <bond atomRefs2="a23 a24" order="1"/> | |
| 84 | <bond atomRefs2="a23 a25" order="1"/> | |
| 85 | <bond atomRefs2="a23 a26" order="1"/> | |
| 86 | <bond atomRefs2="a24 a27" order="1"/> | |
| 87 | <bond atomRefs2="a24 a28" order="1"/> | |
| 88 | <bond atomRefs2="a24 a29" order="1"/> | |
| 89 | <bond atomRefs2="a27 a30" order="1"/> | |
| 90 | <bond atomRefs2="a27 a31" order="1"/> | |
| 91 | <bond atomRefs2="a27 a32" order="1"/> | |
| 92 | <bond atomRefs2="a32 a33" order="1"/> | |
| 93 | <bond atomRefs2="a32 a34" order="1"/> | |
| 94 | <bond atomRefs2="a33 a35" order="1"/> | |
| 95 | <bond atomRefs2="a33 a36" order="1"/> | |
| 96 | <bond atomRefs2="a33 a37" order="1"/> | |
| 97 | <bond atomRefs2="a34 a38" order="1"/> | |
| 98 | <bond atomRefs2="a34 a39" order="1"/> | |
| 99 | <bond atomRefs2="a34 a40" order="1"/> | |
| 100 | <bond atomRefs2="a20 a41" order="2"/> | |
| 101 | <bond atomRefs2="a20 a42" order="1"/> | |
| 102 | <bond atomRefs2="a42 a43" order="1"/> | |
| 103 | <bond atomRefs2="a42 a44" order="1"/> | |
| 104 | <bond atomRefs2="a42 a45" order="1"/> | |
| 105 | </bondArray> | |
| 106 | <propertyList> | |
| 107 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 108 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">326.4558</scalar> | |
| 109 | </property> | |
| 110 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 111 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">326.1452843</scalar> | |
| 112 | </property> | |
| 113 | </propertyList> | |
| 114 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_diazepam"> | |
| 7 | <formula concise=" C 16 H 13 N 2 O 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3"/> | |
| 9 | <name convention="IUPAC">7-Chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.354335" y3="-1.006478" z3="-1.002740"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.704396" y3="-2.349704" z3="-1.060200"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.831903" y3="-3.332654" z3="-0.596890"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.396196" y3="-2.965046" z3="-0.068982"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.766474" y3="-1.613045" z3="0.001957"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.116674" y3="-0.627532" z3="-0.476741"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.232381" y3="0.808711" z3="-0.480352"/> | |
| 18 | <atom id="a8" elementType="N" x3="-1.383746" y3="1.268521" z3="-0.862010"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.472878" y3="0.403279" z3="-1.298600"/> | |
| 20 | <atom id="a10" elementType="C" x3="-2.981390" y3="-0.513447" z3="-0.194849"/> | |
| 21 | <atom id="a11" elementType="N" x3="-2.023126" y3="-1.225397" z3="0.613234"/> | |
| 22 | <atom id="a12" elementType="Cl" x3="3.197299" y3="-2.795490" z3="-1.698708"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.800624" y3="1.774065" z3="-0.045873"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.539377" y3="-2.109789" z3="1.682588"/> | |
| 25 | <atom id="a15" elementType="O" x3="-4.163216" y3="-0.631452" z3="0.075030"/> | |
| 26 | <atom id="a16" elementType="C" x3="1.436545" y3="1.592584" z3="1.184847"/> | |
| 27 | <atom id="a17" elementType="C" x3="1.130290" y3="2.870795" z3="-0.844416"/> | |
| 28 | <atom id="a18" elementType="C" x3="2.398106" y3="2.501892" z3="1.609095"/> | |
| 29 | <atom id="a19" elementType="C" x3="2.731137" y3="3.590892" z3="0.809522"/> | |
| 30 | <atom id="a20" elementType="C" x3="2.097469" y3="3.773486" z3="-0.414690"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.051330" y3="-0.239475" z3="-1.365200"/> | |
| 32 | <atom id="a22" elementType="H" x3="1.119228" y3="-4.388669" z3="-0.653426"/> | |
| 33 | <atom id="a23" elementType="H" x3="-1.073177" y3="-3.750558" z3="0.291087"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.177066" y3="-0.202092" z3="-2.180642"/> | |
| 35 | <atom id="a25" elementType="H" x3="-3.279532" y3="1.086075" z3="-1.632054"/> | |
| 36 | <atom id="a26" elementType="H" x3="-1.705597" y3="-2.467801" z3="2.300572"/> | |
| 37 | <atom id="a27" elementType="H" x3="-3.091446" y3="-2.978972" z3="1.295052"/> | |
| 38 | <atom id="a28" elementType="H" x3="-3.219531" y3="-1.532265" z3="2.323444"/> | |
| 39 | <atom id="a29" elementType="H" x3="1.174453" y3="0.734352" z3="1.813693"/> | |
| 40 | <atom id="a30" elementType="H" x3="0.622405" y3="3.027206" z3="-1.802718"/> | |
| 41 | <atom id="a31" elementType="H" x3="2.893142" y3="2.360123" z3="2.575366"/> | |
| 42 | <atom id="a32" elementType="H" x3="3.490041" y3="4.304905" z3="1.145667"/> | |
| 43 | <atom id="a33" elementType="H" x3="2.355756" y3="4.632981" z3="-1.042063"/> | |
| 44 | </atomArray> | |
| 45 | <bondArray> | |
| 46 | <bond atomRefs2="a1 a2" order="1"/> | |
| 47 | <bond atomRefs2="a2 a3" order="2"/> | |
| 48 | <bond atomRefs2="a3 a4" order="1"/> | |
| 49 | <bond atomRefs2="a4 a5" order="2"/> | |
| 50 | <bond atomRefs2="a5 a6" order="1"/> | |
| 51 | <bond atomRefs2="a6 a1" order="2"/> | |
| 52 | <bond atomRefs2="a6 a7" order="1"/> | |
| 53 | <bond atomRefs2="a7 a8" order="2"/> | |
| 54 | <bond atomRefs2="a8 a9" order="1"/> | |
| 55 | <bond atomRefs2="a9 a10" order="1"/> | |
| 56 | <bond atomRefs2="a10 a11" order="1"/> | |
| 57 | <bond atomRefs2="a11 a5" order="1"/> | |
| 58 | <bond atomRefs2="a2 a12" order="1"/> | |
| 59 | <bond atomRefs2="a7 a13" order="1"/> | |
| 60 | <bond atomRefs2="a11 a14" order="1"/> | |
| 61 | <bond atomRefs2="a10 a15" order="2"/> | |
| 62 | <bond atomRefs2="a13 a16" order="2"/> | |
| 63 | <bond atomRefs2="a13 a17" order="1"/> | |
| 64 | <bond atomRefs2="a16 a18" order="1"/> | |
| 65 | <bond atomRefs2="a18 a19" order="2"/> | |
| 66 | <bond atomRefs2="a19 a20" order="1"/> | |
| 67 | <bond atomRefs2="a20 a17" order="2"/> | |
| 68 | <bond atomRefs2="a1 a21" order="1"/> | |
| 69 | <bond atomRefs2="a3 a22" order="1"/> | |
| 70 | <bond atomRefs2="a4 a23" order="1"/> | |
| 71 | <bond atomRefs2="a9 a24" order="1"/> | |
| 72 | <bond atomRefs2="a9 a25" order="1"/> | |
| 73 | <bond atomRefs2="a14 a26" order="1"/> | |
| 74 | <bond atomRefs2="a14 a27" order="1"/> | |
| 75 | <bond atomRefs2="a14 a28" order="1"/> | |
| 76 | <bond atomRefs2="a16 a29" order="1"/> | |
| 77 | <bond atomRefs2="a17 a30" order="1"/> | |
| 78 | <bond atomRefs2="a18 a31" order="1"/> | |
| 79 | <bond atomRefs2="a19 a32" order="1"/> | |
| 80 | <bond atomRefs2="a20 a33" order="1"/> | |
| 81 | </bondArray> | |
| 82 | <propertyList> | |
| 83 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 84 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">284.7402</scalar> | |
| 85 | </property> | |
| 86 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 87 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">284.0716407</scalar> | |
| 88 | </property> | |
| 89 | </propertyList> | |
| 90 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Drugs</title> | |
| 4 | <title xml:lang="de">Drogen</title> | |
| 5 | <title xml:lang="es">Drogas</title> | |
| 6 | <title xml:lang="fr">Drogues</title> | |
| 7 | <title xml:lang="nl">Drugs</title> | |
| 8 | <title xml:lang="tw">Drugs 藥物</title> | |
| 9 | <entry id="CS_4-acetamidophenyl_2-hydroxybenzoate"> | |
| 10 | <name xml:lang="en">(4-Acetamidophenyl) 2-hydroxybenzoate</name> | |
| 11 | <name xml:lang="de">(4-Acetamidophenyl) 2-hydroxybenzoate</name> | |
| 12 | <name xml:lang="fr">2-Hydroxybenzoate de 4-acétamidophényle</name> | |
| 13 | <name xml:lang="tw">(4-Acetamidophenyl) 2-hydroxybenzoate 2-羥基苯甲酸(4-乙醯氨基酚)酯</name> | |
| 14 | <filename>4-acetamidophenyl_2-hydroxybenzoate</filename> | |
| 15 | <synonym xml:lang="en">Acetaminosalol</synonym> | |
| 16 | <synonym xml:lang="fr">Acétaminosalol</synonym> | |
| 17 | <synonym xml:lang="tw">Acetaminosalol 醋胺沙羅</synonym> | |
| 18 | <authors>Jerome Pansanel</authors> | |
| 19 | <date>2006-11-09</date> | |
| 20 | </entry> | |
| 21 | <entry id="CS_N-4-hydroxyphenyl_acetamide"> | |
| 22 | <name xml:lang="en">N-(4-Hydroxyphenyl)acetamide</name> | |
| 23 | <name xml:lang="fr">N-(4-Hydroxyphényl)acétamide</name> | |
| 24 | <name xml:lang="tw">N-(4-Hydroxyphenyl)acetamide N-(4-羥苯)乙醯胺</name> | |
| 25 | <filename>N-4-hydroxyphenyl_acetamide</filename> | |
| 26 | <synonym xml:lang="en">Acetaminophen</synonym> | |
| 27 | <synonym xml:lang="en">Paracetamol</synonym> | |
| 28 | <synonym xml:lang="fr">Acétaminophène</synonym> | |
| 29 | <synonym xml:lang="fr">Paracétamol</synonym> | |
| 30 | <synonym xml:lang="tw">Acetaminophen 乙醯胺苯酚</synonym> | |
| 31 | <synonym xml:lang="tw">Paracetamol 乙醯胺苯酚</synonym> | |
| 32 | <authors>Jerome Pansanel</authors> | |
| 33 | <date>2006-11-09</date> | |
| 34 | </entry> | |
| 35 | <entry id="CS_acepromazine"> | |
| 36 | <name xml:lang="en">Acepromazine</name> | |
| 37 | <name xml:lang="de">Acepromazin</name> | |
| 38 | <name xml:lang="fr">Acépromazine</name> | |
| 39 | <name xml:lang="tw">Acepromazine 乙醯丙嗪</name> | |
| 40 | <filename>acepromazine</filename> | |
| 41 | <synonym xml:lang="en">Acetylpromazine</synonym> | |
| 42 | <synonym xml:lang="de">Acetylpromazin</synonym> | |
| 43 | <synonym xml:lang="fr">Acétylpromazine</synonym> | |
| 44 | <synonym xml:lang="tw">Acetylpromazine 乙醯丙嗪</synonym> | |
| 45 | <authors>Jerome Pansanel</authors> | |
| 46 | <date>2006-11-09</date> | |
| 47 | </entry> | |
| 48 | <entry id="CS_S-1-phenylpropan-2-amine"> | |
| 49 | <name xml:lang="en">D-Amphetamine</name> | |
| 50 | <name xml:lang="de">D-Amphetamin</name> | |
| 51 | <name xml:lang="fr">D-Amphétamine</name> | |
| 52 | <name xml:lang="tw">D-Amphetamine D-安非他命</name> | |
| 53 | <filename>D-amphetamine</filename> | |
| 54 | <synonym xml:lang="en">(S)-1-Phenylpropan-2-amine</synonym> | |
| 55 | <synonym xml:lang="en">Dextroamphetamine</synonym> | |
| 56 | <synonym xml:lang="de">(S)-1-Phenylpropan-2-amin</synonym> | |
| 57 | <synonym xml:lang="de">Dextroamphetamin</synonym> | |
| 58 | <synonym xml:lang="fr">(S)-1-Phénylpropan-2-amine</synonym> | |
| 59 | <synonym xml:lang="fr">Dextroamphétamine</synonym> | |
| 60 | <synonym xml:lang="tw">(S)-1-Phenylpropan-2-amine (S)-1-1–苯基丙–2–胺)</synonym> | |
| 61 | <synonym xml:lang="tw">Dextroamphetamine 右旋苯異丙胺</synonym> | |
| 62 | <authors>Jerome Pansanel</authors> | |
| 63 | <date>2006-11-24</date> | |
| 64 | </entry> | |
| 65 | <entry id="CS_diazepam"> | |
| 66 | <name xml:lang="en">Diazepam</name> | |
| 67 | <name xml:lang="fr">Diazépam</name> | |
| 68 | <name xml:lang="tw">Diazepam 苯甲二氮焯</name> | |
| 69 | <filename>diazepam</filename> | |
| 70 | <synonym xml:lang="en">7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one</synonym> | |
| 71 | <synonym xml:lang="en">Valium</synonym> | |
| 72 | <synonym xml:lang="fr">7-chloro-1-méthyl-5-phényl-1,3-dihydro-2H-1,4-benzodiazépin-2-one</synonym> | |
| 73 | <synonym xml:lang="fr">Valium</synonym> | |
| 74 | <synonym xml:lang="tw">7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one 7-氯-1-甲基-5-苯基-1,3-二氫-1,4-苯二氮平-2-酮</synonym> | |
| 75 | <synonym xml:lang="tw">Valium 二氮平</synonym> | |
| 76 | <authors>Jerome Pansanel</authors> | |
| 77 | <date>2007-12-03</date> | |
| 78 | </entry> | |
| 79 | </index> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "esters") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butyl_acetate"> | |
| 7 | <formula concise=" C 6 H 12 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Butyl acetate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.584219" y3="0.753273" z3="0.331821"/> | |
| 12 | <atom id="a2" elementType="O" x3="2.492834" y3="1.597522" z3="1.201556"/> | |
| 13 | <atom id="a3" elementType="O" x3="1.459767" y3="0.124027" z3="-0.117212"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.202826" y3="0.484961" z3="0.457360"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.014348" y3="1.564103" z3="0.299934"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.222352" y3="0.300568" z3="1.548449"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.849610" y3="-0.374479" z3="-0.237087"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.830860" y3="0.277286" z3="-0.358198"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.231599" y3="-0.058609" z3="0.312509"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.623770" y3="-1.451130" z3="-0.100234"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.828760" y3="-0.204486" z3="-1.332340"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.455592" y3="1.018148" z3="0.175161"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.250443" y3="-0.228925" z3="1.407539"/> | |
| 24 | <atom id="a14" elementType="C" x3="-3.295708" y3="-0.897017" z3="-0.358741"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.121444" y3="-1.970620" z3="-0.207047"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.325912" y3="-0.721976" z3="-1.442460"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.772360" y3="0.454294" z3="-1.440154"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.978409" y3="-0.799544" z3="-0.203063"/> | |
| 29 | <atom id="a19" elementType="H" x3="-4.292504" y3="-0.667066" z3="0.038632"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.717367" y3="0.799670" z3="0.023576"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="2"/> | |
| 34 | <bond atomRefs2="a1 a3" order="1"/> | |
| 35 | <bond atomRefs2="a1 a8" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a4 a6" order="1"/> | |
| 39 | <bond atomRefs2="a4 a7" order="1"/> | |
| 40 | <bond atomRefs2="a7 a9" order="1"/> | |
| 41 | <bond atomRefs2="a7 a10" order="1"/> | |
| 42 | <bond atomRefs2="a7 a11" order="1"/> | |
| 43 | <bond atomRefs2="a8 a17" order="1"/> | |
| 44 | <bond atomRefs2="a8 a18" order="1"/> | |
| 45 | <bond atomRefs2="a8 a20" order="1"/> | |
| 46 | <bond atomRefs2="a9 a12" order="1"/> | |
| 47 | <bond atomRefs2="a9 a13" order="1"/> | |
| 48 | <bond atomRefs2="a9 a14" order="1"/> | |
| 49 | <bond atomRefs2="a14 a15" order="1"/> | |
| 50 | <bond atomRefs2="a14 a16" order="1"/> | |
| 51 | <bond atomRefs2="a14 a19" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.1583</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.0837296</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:mp" title="Melting point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-78</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:bp" title="Boiling point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">125</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butyl_butanoate"> | |
| 7 | <formula concise=" C 8 H 16 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Butyl butanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.143367" y3="0.625924" z3="0.443136"/> | |
| 12 | <atom id="a2" elementType="O" x3="0.988077" y3="1.459912" z3="1.312960"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.052482" y3="-0.036585" z3="-0.044742"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.232856" y3="0.280887" z3="0.490485"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.450960" y3="1.354334" z3="0.332131"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.242961" y3="0.090830" z3="1.580766"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.234634" y3="-0.607505" z3="-0.241619"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.422399" y3="0.177165" z3="-0.224946"/> | |
| 19 | <atom id="a9" elementType="C" x3="-3.642847" y3="-0.338224" z3="0.264457"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.979426" y3="-1.677239" z3="-0.102314"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.183975" y3="-0.430857" z3="-1.334829"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.896128" y3="0.731692" z3="0.124730"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.691421" y3="-0.515029" z3="1.357519"/> | |
| 24 | <atom id="a14" elementType="C" x3="-4.657817" y3="-1.205957" z3="-0.444528"/> | |
| 25 | <atom id="a15" elementType="H" x3="-4.454835" y3="-2.274371" z3="-0.291849"/> | |
| 26 | <atom id="a16" elementType="H" x3="-4.658442" y3="-1.026259" z3="-1.527916"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.330427" y3="0.333262" z3="-1.319306"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.536267" y3="-0.917376" z3="-0.085388"/> | |
| 29 | <atom id="a19" elementType="C" x3="3.646364" y3="0.904271" z3="0.307792"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.527415" y3="1.997381" z3="0.171180"/> | |
| 31 | <atom id="a21" elementType="C" x3="4.903014" y3="0.427320" z3="-0.385253"/> | |
| 32 | <atom id="a22" elementType="H" x3="3.732730" y3="0.750253" z3="1.401646"/> | |
| 33 | <atom id="a23" elementType="H" x3="5.067809" y3="-0.647975" z3="-0.234407"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.861700" y3="0.602204" z3="-1.468705"/> | |
| 35 | <atom id="a25" elementType="H" x3="-5.673665" y3="-1.009437" z3="-0.078779"/> | |
| 36 | <atom id="a26" elementType="H" x3="5.787920" y3="0.951377" z3="-0.002221"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="2"/> | |
| 40 | <bond atomRefs2="a1 a3" order="1"/> | |
| 41 | <bond atomRefs2="a1 a8" order="1"/> | |
| 42 | <bond atomRefs2="a3 a4" order="1"/> | |
| 43 | <bond atomRefs2="a4 a5" order="1"/> | |
| 44 | <bond atomRefs2="a4 a6" order="1"/> | |
| 45 | <bond atomRefs2="a4 a7" order="1"/> | |
| 46 | <bond atomRefs2="a7 a9" order="1"/> | |
| 47 | <bond atomRefs2="a7 a10" order="1"/> | |
| 48 | <bond atomRefs2="a7 a11" order="1"/> | |
| 49 | <bond atomRefs2="a8 a17" order="1"/> | |
| 50 | <bond atomRefs2="a8 a18" order="1"/> | |
| 51 | <bond atomRefs2="a8 a19" order="1"/> | |
| 52 | <bond atomRefs2="a9 a12" order="1"/> | |
| 53 | <bond atomRefs2="a9 a13" order="1"/> | |
| 54 | <bond atomRefs2="a9 a14" order="1"/> | |
| 55 | <bond atomRefs2="a14 a15" order="1"/> | |
| 56 | <bond atomRefs2="a14 a16" order="1"/> | |
| 57 | <bond atomRefs2="a14 a25" order="1"/> | |
| 58 | <bond atomRefs2="a19 a20" order="1"/> | |
| 59 | <bond atomRefs2="a19 a21" order="1"/> | |
| 60 | <bond atomRefs2="a19 a22" order="1"/> | |
| 61 | <bond atomRefs2="a21 a23" order="1"/> | |
| 62 | <bond atomRefs2="a21 a24" order="1"/> | |
| 63 | <bond atomRefs2="a21 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">144.2114</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">144.1150298</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:mp" title="Melting point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-92</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:bp" title="Boiling point"> | |
| 76 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">164</scalar> | |
| 77 | </property> | |
| 78 | </propertyList> | |
| 79 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butyl_formate"> | |
| 7 | <formula concise=" C 5 H 10 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3"/> | |
| 9 | <name convention="IUPAC">Butyl formate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.344424" y3="0.772446" z3="-0.007112"/> | |
| 12 | <atom id="a2" elementType="O" x3="3.307626" y3="1.809200" z3="0.613827"/> | |
| 13 | <atom id="a3" elementType="O" x3="2.215746" y3="0.074507" z3="-0.264316"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.960969" y3="0.574514" z3="0.206556"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.777880" y3="1.579213" z3="-0.219464"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.990381" y3="0.674680" z3="1.308177"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.102081" y3="-0.425056" z3="-0.237527"/> | |
| 18 | <atom id="a8" elementType="H" x3="4.205320" y3="0.247974" z3="-0.438524"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.477399" y3="0.030708" z3="0.223505"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.119475" y3="-1.432869" z3="0.167549"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.090086" y3="-0.539966" z3="-1.340022"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.696855" y3="1.038498" z3="-0.182329"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.487231" y3="0.145534" z3="1.325884"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.551836" y3="-0.943252" z3="-0.203967"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.543641" y3="-0.612882" z3="0.130007"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.381136" y3="-1.944297" z3="0.214063"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.591556" y3="-1.048952" z3="-1.296308"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="2"/> | |
| 31 | <bond atomRefs2="a1 a3" order="1"/> | |
| 32 | <bond atomRefs2="a1 a8" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a4 a6" order="1"/> | |
| 36 | <bond atomRefs2="a4 a7" order="1"/> | |
| 37 | <bond atomRefs2="a7 a9" order="1"/> | |
| 38 | <bond atomRefs2="a7 a10" order="1"/> | |
| 39 | <bond atomRefs2="a7 a11" order="1"/> | |
| 40 | <bond atomRefs2="a9 a12" order="1"/> | |
| 41 | <bond atomRefs2="a9 a13" order="1"/> | |
| 42 | <bond atomRefs2="a9 a14" order="1"/> | |
| 43 | <bond atomRefs2="a14 a15" order="1"/> | |
| 44 | <bond atomRefs2="a14 a16" order="1"/> | |
| 45 | <bond atomRefs2="a14 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1317</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.0680796</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:bp" title="Boiling point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">106</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butyl_pentanoate"> | |
| 7 | <formula concise=" C 9 H 18 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Butyl pentanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.455489" y3="0.487722" z3="0.418057"/> | |
| 12 | <atom id="a2" elementType="O" x3="0.279882" y3="1.318040" z3="1.287390"/> | |
| 13 | <atom id="a3" elementType="O" x3="-0.621480" y3="-0.186843" z3="-0.084249"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.916731" y3="0.114478" z3="0.436131"/> | |
| 15 | <atom id="a5" elementType="H" x3="-2.145617" y3="1.185597" z3="0.277122"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.937714" y3="-0.077875" z3="1.525865"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.899230" y3="-0.784142" z3="-0.309533"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.747538" y3="0.055059" z3="-0.235843"/> | |
| 19 | <atom id="a9" elementType="C" x3="-4.316436" y3="-0.532420" z3="0.180171"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.633266" y3="-1.851142" z3="-0.169234"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.837737" y3="-0.604801" z3="-1.401767"/> | |
| 22 | <atom id="a12" elementType="H" x3="-4.580495" y3="0.534743" z3="0.039420"/> | |
| 23 | <atom id="a13" elementType="H" x3="-4.375881" y3="-0.711993" z3="1.272236"/> | |
| 24 | <atom id="a14" elementType="C" x3="-5.312796" y3="-1.410471" z3="-0.542401"/> | |
| 25 | <atom id="a15" elementType="H" x3="-5.099529" y3="-2.476802" z3="-0.389065"/> | |
| 26 | <atom id="a16" elementType="H" x3="-5.302648" y3="-1.228854" z3="-1.625437"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.665758" y3="0.212571" z3="-1.330895"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.871576" y3="-1.038526" z3="-0.096756"/> | |
| 29 | <atom id="a19" elementType="C" x3="2.955546" y3="0.795590" z3="0.313357"/> | |
| 30 | <atom id="a20" elementType="H" x3="2.828061" y3="1.888364" z3="0.177666"/> | |
| 31 | <atom id="a21" elementType="C" x3="4.232778" y3="0.331853" z3="-0.370007"/> | |
| 32 | <atom id="a22" elementType="H" x3="3.033504" y3="0.640699" z3="1.408231"/> | |
| 33 | <atom id="a23" elementType="H" x3="4.360107" y3="-0.760643" z3="-0.232938"/> | |
| 34 | <atom id="a24" elementType="C" x3="5.440952" y3="1.063955" z3="0.169168"/> | |
| 35 | <atom id="a25" elementType="H" x3="4.154053" y3="0.486719" z3="-1.464700"/> | |
| 36 | <atom id="a26" elementType="H" x3="5.567381" y3="0.897917" z3="1.247412"/> | |
| 37 | <atom id="a27" elementType="H" x3="5.360109" y3="2.148183" z3="0.014031"/> | |
| 38 | <atom id="a28" elementType="H" x3="6.361936" y3="0.729183" z3="-0.325004"/> | |
| 39 | <atom id="a29" elementType="H" x3="-6.335108" y3="-1.226160" z3="-0.188430"/> | |
| 40 | </atomArray> | |
| 41 | <bondArray> | |
| 42 | <bond atomRefs2="a1 a2" order="2"/> | |
| 43 | <bond atomRefs2="a1 a3" order="1"/> | |
| 44 | <bond atomRefs2="a1 a8" order="1"/> | |
| 45 | <bond atomRefs2="a3 a4" order="1"/> | |
| 46 | <bond atomRefs2="a4 a5" order="1"/> | |
| 47 | <bond atomRefs2="a4 a6" order="1"/> | |
| 48 | <bond atomRefs2="a4 a7" order="1"/> | |
| 49 | <bond atomRefs2="a7 a9" order="1"/> | |
| 50 | <bond atomRefs2="a7 a10" order="1"/> | |
| 51 | <bond atomRefs2="a7 a11" order="1"/> | |
| 52 | <bond atomRefs2="a8 a17" order="1"/> | |
| 53 | <bond atomRefs2="a8 a18" order="1"/> | |
| 54 | <bond atomRefs2="a8 a19" order="1"/> | |
| 55 | <bond atomRefs2="a9 a12" order="1"/> | |
| 56 | <bond atomRefs2="a9 a13" order="1"/> | |
| 57 | <bond atomRefs2="a9 a14" order="1"/> | |
| 58 | <bond atomRefs2="a14 a15" order="1"/> | |
| 59 | <bond atomRefs2="a14 a16" order="1"/> | |
| 60 | <bond atomRefs2="a14 a29" order="1"/> | |
| 61 | <bond atomRefs2="a19 a20" order="1"/> | |
| 62 | <bond atomRefs2="a19 a21" order="1"/> | |
| 63 | <bond atomRefs2="a19 a22" order="1"/> | |
| 64 | <bond atomRefs2="a21 a23" order="1"/> | |
| 65 | <bond atomRefs2="a21 a24" order="1"/> | |
| 66 | <bond atomRefs2="a21 a25" order="1"/> | |
| 67 | <bond atomRefs2="a24 a26" order="1"/> | |
| 68 | <bond atomRefs2="a24 a27" order="1"/> | |
| 69 | <bond atomRefs2="a24 a28" order="1"/> | |
| 70 | </bondArray> | |
| 71 | <propertyList> | |
| 72 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 73 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">158.2380</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 76 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">158.1306798</scalar> | |
| 77 | </property> | |
| 78 | </propertyList> | |
| 79 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butyl_propanoate"> | |
| 7 | <formula concise=" C 7 H 14 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Butyl propanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.850675" y3="0.640139" z3="0.339700"/> | |
| 12 | <atom id="a2" elementType="O" x3="1.717097" y3="1.477501" z3="1.209585"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.745588" y3="-0.009660" z3="-0.133183"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.528990" y3="0.324485" z3="0.417138"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.735993" y3="1.400151" z3="0.259296"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.528047" y3="0.136713" z3="1.507805"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.550217" y3="-0.553176" z3="-0.300937"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.116454" y3="0.174242" z3="-0.343661"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.948891" y3="-0.266325" z3="0.221724"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.305963" y3="-1.625634" z3="-0.162726"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.510745" y3="-0.379076" z3="-1.395041"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.191255" y3="0.806275" z3="0.083055"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.986313" y3="-0.440668" z3="1.315639"/> | |
| 24 | <atom id="a14" elementType="C" x3="-3.982480" y3="-1.123270" z3="-0.473328"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.790073" y3="-2.193703" z3="-0.321215"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.994107" y3="-0.945322" z3="-1.556925"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.008730" y3="0.329491" z3="-1.436213"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.214797" y3="-0.921065" z3="-0.202133"/> | |
| 29 | <atom id="a19" elementType="C" x3="4.350506" y3="0.881543" z3="0.166964"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.293160" y3="1.966532" z3="0.009805"/> | |
| 31 | <atom id="a21" elementType="H" x3="4.500102" y3="0.716050" z3="1.241872"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.991466" y3="-0.914358" z3="-0.095690"/> | |
| 33 | <atom id="a23" elementType="H" x3="5.247430" y3="0.519133" z3="-0.351532"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="2"/> | |
| 37 | <bond atomRefs2="a1 a3" order="1"/> | |
| 38 | <bond atomRefs2="a1 a8" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a4 a6" order="1"/> | |
| 42 | <bond atomRefs2="a4 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a9" order="1"/> | |
| 44 | <bond atomRefs2="a7 a10" order="1"/> | |
| 45 | <bond atomRefs2="a7 a11" order="1"/> | |
| 46 | <bond atomRefs2="a8 a17" order="1"/> | |
| 47 | <bond atomRefs2="a8 a18" order="1"/> | |
| 48 | <bond atomRefs2="a8 a19" order="1"/> | |
| 49 | <bond atomRefs2="a9 a12" order="1"/> | |
| 50 | <bond atomRefs2="a9 a13" order="1"/> | |
| 51 | <bond atomRefs2="a9 a14" order="1"/> | |
| 52 | <bond atomRefs2="a14 a15" order="1"/> | |
| 53 | <bond atomRefs2="a14 a16" order="1"/> | |
| 54 | <bond atomRefs2="a14 a22" order="1"/> | |
| 55 | <bond atomRefs2="a19 a20" order="1"/> | |
| 56 | <bond atomRefs2="a19 a21" order="1"/> | |
| 57 | <bond atomRefs2="a19 a23" order="1"/> | |
| 58 | </bondArray> | |
| 59 | <propertyList> | |
| 60 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.1849</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.0993797</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:bp" title="Boiling point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">146</scalar> | |
| 68 | </property> | |
| 69 | </propertyList> | |
| 70 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethyl_acetate"> | |
| 7 | <formula concise=" C 4 H 8 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Ethyl acetate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.027961" y3="-0.332313" z3="2.676191"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.688132" y3="0.647010" z3="2.314283"/> | |
| 13 | <atom id="a3" elementType="H" x3="-0.351626" y3="0.781502" z3="2.640006"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.299234" y3="1.417888" z3="2.800854"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.809883" y3="0.725339" z3="0.818987"/> | |
| 16 | <atom id="a6" elementType="O" x3="-0.088751" y3="-0.072388" z3="0.173170"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.074577" y3="-0.098178" z3="-1.255520"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.916136" y3="-0.438362" z3="-1.611218"/> | |
| 19 | <atom id="a9" elementType="O" x3="1.592461" y3="1.393297" z3="0.171547"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.177080" y3="-1.049203" z3="-1.679438"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.243265" y3="0.921791" z3="-1.649421"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.019526" y3="-2.064338" z3="-1.291944"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.214121" y3="-1.114414" z3="-2.774236"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.164862" y3="-0.717631" z3="-1.333261"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a2 a4" order="1"/> | |
| 30 | <bond atomRefs2="a2 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="1"/> | |
| 32 | <bond atomRefs2="a5 a9" order="2"/> | |
| 33 | <bond atomRefs2="a6 a7" order="1"/> | |
| 34 | <bond atomRefs2="a7 a8" order="1"/> | |
| 35 | <bond atomRefs2="a7 a10" order="1"/> | |
| 36 | <bond atomRefs2="a7 a11" order="1"/> | |
| 37 | <bond atomRefs2="a10 a12" order="1"/> | |
| 38 | <bond atomRefs2="a10 a13" order="1"/> | |
| 39 | <bond atomRefs2="a10 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">88.1051</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">88.0524295</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-84</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:bp" title="Boiling point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">77</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethyl_butanoate"> | |
| 7 | <formula concise=" C 6 H 12 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Ethyl butanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.224423" y3="0.307962" z3="0.448025"/> | |
| 12 | <atom id="a2" elementType="O" x3="-0.379868" y3="1.014577" z3="1.424329"/> | |
| 13 | <atom id="a3" elementType="O" x3="-1.319081" y3="-0.249510" z3="-0.149545"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.609613" y3="0.021906" z3="0.399902"/> | |
| 15 | <atom id="a5" elementType="H" x3="-2.796358" y3="1.112285" z3="0.392328"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.646493" y3="-0.320286" z3="1.451273"/> | |
| 17 | <atom id="a7" elementType="C" x3="-3.610153" y3="-0.721436" z3="-0.464050"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.058810" y3="-0.075419" z3="-0.251984"/> | |
| 19 | <atom id="a9" elementType="H" x3="-3.434480" y3="-1.805229" z3="-0.461118"/> | |
| 20 | <atom id="a10" elementType="H" x3="-3.580813" y3="-0.389282" z3="-1.510140"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.995368" y3="0.235864" z3="-1.314830"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.143760" y3="-1.181372" z3="-0.266685"/> | |
| 23 | <atom id="a13" elementType="C" x3="2.287218" y3="0.536519" z3="0.401596"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.197076" y3="1.640689" z3="0.419294"/> | |
| 25 | <atom id="a15" elementType="C" x3="3.547467" y3="0.129225" z3="-0.328392"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.345410" y3="0.227035" z3="1.463884"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.683782" y3="-0.960533" z3="-0.328036"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.534221" y3="0.455889" z3="-1.376855"/> | |
| 29 | <atom id="a19" elementType="H" x3="-4.627522" y3="-0.549632" z3="-0.090228"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.435693" y3="0.570746" z3="0.141233"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="2"/> | |
| 34 | <bond atomRefs2="a1 a3" order="1"/> | |
| 35 | <bond atomRefs2="a1 a8" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a4 a6" order="1"/> | |
| 39 | <bond atomRefs2="a4 a7" order="1"/> | |
| 40 | <bond atomRefs2="a7 a9" order="1"/> | |
| 41 | <bond atomRefs2="a7 a10" order="1"/> | |
| 42 | <bond atomRefs2="a7 a19" order="1"/> | |
| 43 | <bond atomRefs2="a8 a11" order="1"/> | |
| 44 | <bond atomRefs2="a8 a12" order="1"/> | |
| 45 | <bond atomRefs2="a8 a13" order="1"/> | |
| 46 | <bond atomRefs2="a13 a14" order="1"/> | |
| 47 | <bond atomRefs2="a13 a15" order="1"/> | |
| 48 | <bond atomRefs2="a13 a16" order="1"/> | |
| 49 | <bond atomRefs2="a15 a17" order="1"/> | |
| 50 | <bond atomRefs2="a15 a18" order="1"/> | |
| 51 | <bond atomRefs2="a15 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.1583</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.0837296</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:mp" title="Melting point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-93</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:bp" title="Boiling point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">120</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethyl_formate"> | |
| 7 | <formula concise=" C 3 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3"/> | |
| 9 | <name convention="IUPAC">Ethyl formate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.020011" y3="0.467188" z3="0.102527"/> | |
| 12 | <atom id="a2" elementType="O" x3="1.957387" y3="1.486158" z3="0.750465"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.902742" y3="-0.219460" z3="-0.223749"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.371850" y3="0.269883" z3="0.205063"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.531340" y3="1.287046" z3="-0.199101"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.388388" y3="0.338343" z3="1.308905"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.411263" y3="-0.705776" z3="-0.310315"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.898675" y3="-0.046965" z3="-0.304887"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.414482" y3="-0.378501" z3="-0.009067"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.259938" y3="-1.718487" z3="0.085884"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.401554" y3="-0.779428" z3="-1.405726"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="2"/> | |
| 25 | <bond atomRefs2="a1 a3" order="1"/> | |
| 26 | <bond atomRefs2="a1 a8" order="1"/> | |
| 27 | <bond atomRefs2="a3 a4" order="1"/> | |
| 28 | <bond atomRefs2="a4 a5" order="1"/> | |
| 29 | <bond atomRefs2="a4 a6" order="1"/> | |
| 30 | <bond atomRefs2="a4 a7" order="1"/> | |
| 31 | <bond atomRefs2="a7 a9" order="1"/> | |
| 32 | <bond atomRefs2="a7 a10" order="1"/> | |
| 33 | <bond atomRefs2="a7 a11" order="1"/> | |
| 34 | </bondArray> | |
| 35 | <propertyList> | |
| 36 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">74.0785</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">74.0367794</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:mp" title="Melting point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-80</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:bp" title="Boiling point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">53</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethyl_pentanoate"> | |
| 7 | <formula concise=" C 7 H 14 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Ethyl pentanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.908706" y3="0.176927" z3="0.367738"/> | |
| 12 | <atom id="a2" elementType="O" x3="-1.083815" y3="0.880769" z3="1.342562"/> | |
| 13 | <atom id="a3" elementType="O" x3="-1.990030" y3="-0.390461" z3="-0.244709"/> | |
| 14 | <atom id="a4" elementType="C" x3="-3.290252" y3="-0.132267" z3="0.287936"/> | |
| 15 | <atom id="a5" elementType="H" x3="-3.487671" y3="0.956197" z3="0.279310"/> | |
| 16 | <atom id="a6" elementType="H" x3="-3.337966" y3="-0.476266" z3="1.338253"/> | |
| 17 | <atom id="a7" elementType="C" x3="-4.271898" y3="-0.884048" z3="-0.590200"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.387089" y3="-0.193525" z3="-0.316345"/> | |
| 19 | <atom id="a9" elementType="H" x3="-4.085949" y3="-1.966125" z3="-0.586021"/> | |
| 20 | <atom id="a10" elementType="H" x3="-4.231660" y3="-0.550320" z3="-1.635430"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.333511" y3="0.118804" z3="-1.379450"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.481730" y3="-1.298708" z3="-0.331232"/> | |
| 23 | <atom id="a13" elementType="C" x3="1.599645" y3="0.429574" z3="0.354896"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.500517" y3="1.533486" z3="0.373431"/> | |
| 25 | <atom id="a15" elementType="C" x3="2.880861" y3="0.033757" z3="-0.362796"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.648869" y3="0.119352" z3="1.417963"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.979446" y3="-1.070046" z3="-0.380079"/> | |
| 28 | <atom id="a18" elementType="C" x3="4.092959" y3="0.650069" z3="0.298369"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.830752" y3="0.343976" z3="-1.425646"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.190834" y3="0.329222" z3="1.344095"/> | |
| 31 | <atom id="a21" elementType="H" x3="4.040620" y3="1.747031" z3="0.297945"/> | |
| 32 | <atom id="a22" elementType="H" x3="5.016946" y3="0.365058" z3="-0.220581"/> | |
| 33 | <atom id="a23" elementType="H" x3="-5.295829" y3="-0.722458" z3="-0.230010"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="2"/> | |
| 37 | <bond atomRefs2="a1 a3" order="1"/> | |
| 38 | <bond atomRefs2="a1 a8" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a4 a6" order="1"/> | |
| 42 | <bond atomRefs2="a4 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a9" order="1"/> | |
| 44 | <bond atomRefs2="a7 a10" order="1"/> | |
| 45 | <bond atomRefs2="a7 a23" order="1"/> | |
| 46 | <bond atomRefs2="a8 a11" order="1"/> | |
| 47 | <bond atomRefs2="a8 a12" order="1"/> | |
| 48 | <bond atomRefs2="a8 a13" order="1"/> | |
| 49 | <bond atomRefs2="a13 a14" order="1"/> | |
| 50 | <bond atomRefs2="a13 a15" order="1"/> | |
| 51 | <bond atomRefs2="a13 a16" order="1"/> | |
| 52 | <bond atomRefs2="a15 a17" order="1"/> | |
| 53 | <bond atomRefs2="a15 a18" order="1"/> | |
| 54 | <bond atomRefs2="a15 a19" order="1"/> | |
| 55 | <bond atomRefs2="a18 a20" order="1"/> | |
| 56 | <bond atomRefs2="a18 a21" order="1"/> | |
| 57 | <bond atomRefs2="a18 a22" order="1"/> | |
| 58 | </bondArray> | |
| 59 | <propertyList> | |
| 60 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.1849</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.0993797</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:bp" title="Boiling point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">144</scalar> | |
| 68 | </property> | |
| 69 | </propertyList> | |
| 70 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethyl_propanoate"> | |
| 7 | <formula concise=" C 5 H 10 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Ethyl propanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.484873" y3="0.303229" z3="0.341204"/> | |
| 12 | <atom id="a2" elementType="O" x3="0.350166" y3="1.012430" z3="1.318408"/> | |
| 13 | <atom id="a3" elementType="O" x3="-0.623544" y3="-0.243887" z3="-0.240637"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.903616" y3="0.041164" z3="0.325856"/> | |
| 15 | <atom id="a5" elementType="H" x3="-2.079540" y3="1.133312" z3="0.319135"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.929643" y3="-0.299301" z3="1.378078"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.923405" y3="-0.693148" z3="-0.523152"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.755375" y3="-0.093963" z3="-0.375941"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.758599" y3="-1.778646" z3="-0.521202"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.905300" y3="-0.362551" z3="-1.569985"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.676641" y3="0.216831" z3="-1.437310"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.825177" y3="-1.200421" z3="-0.389297"/> | |
| 23 | <atom id="a13" elementType="C" x3="2.993171" y3="0.501656" z3="0.254146"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.964456" y3="1.599122" z3="0.251751"/> | |
| 25 | <atom id="a15" elementType="H" x3="3.114199" y3="0.181648" z3="1.297314"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.933694" y3="-0.510662" z3="-0.135427"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.893284" y3="0.193188" z3="-0.292941"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="2"/> | |
| 31 | <bond atomRefs2="a1 a3" order="1"/> | |
| 32 | <bond atomRefs2="a1 a8" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a4 a6" order="1"/> | |
| 36 | <bond atomRefs2="a4 a7" order="1"/> | |
| 37 | <bond atomRefs2="a7 a9" order="1"/> | |
| 38 | <bond atomRefs2="a7 a10" order="1"/> | |
| 39 | <bond atomRefs2="a7 a16" order="1"/> | |
| 40 | <bond atomRefs2="a8 a11" order="1"/> | |
| 41 | <bond atomRefs2="a8 a12" order="1"/> | |
| 42 | <bond atomRefs2="a8 a13" order="1"/> | |
| 43 | <bond atomRefs2="a13 a14" order="1"/> | |
| 44 | <bond atomRefs2="a13 a15" order="1"/> | |
| 45 | <bond atomRefs2="a13 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1317</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.0680796</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-73</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:bp" title="Boiling point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">99</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Esters</title> | |
| 4 | <title xml:lang="de">Ester</title> | |
| 5 | <title xml:lang="es">Ésters</title> | |
| 6 | <title xml:lang="fr">Esters</title> | |
| 7 | <title xml:lang="nl">Esters</title> | |
| 8 | <title xml:lang="tw">Esters 酯類</title> | |
| 9 | <entry id="CS_ethyl_acetate"> | |
| 10 | <name xml:lang="en">Ethyl acetate</name> | |
| 11 | <name xml:lang="fr">Acétate d'éthyle</name> | |
| 12 | <name xml:lang="tw">Ethyl acetate 醋酸乙酯/乙酸乙酯</name> | |
| 13 | <filename>ethyl_acetate</filename> | |
| 14 | <synonym xml:lang="en">Acetic acid ethyl ester</synonym> | |
| 15 | <synonym xml:lang="tw">Acetic acid ethyl ester 乙酸乙酯</synonym> | |
| 16 | <authors>Jerome Pansanel</authors> | |
| 17 | <date>2006-05-10</date> | |
| 18 | </entry> | |
| 19 | <entry id="CS_butyl_acetate"> | |
| 20 | <name xml:lang="en">Butyl acetate</name> | |
| 21 | <name xml:lang="fr">Acétate de butyle</name> | |
| 22 | <name xml:lang="tw">Butyl acetate 乙酸丁酯</name> | |
| 23 | <filename>butyl_acetate</filename> | |
| 24 | <synonym xml:lang="en">Acetic acid n-butyl ester</synonym> | |
| 25 | <synonym xml:lang="tw">Acetic acid n-butyl ester 乙酸丁酯</synonym> | |
| 26 | <authors>Jerome Pansanel</authors> | |
| 27 | <date>2006-05-11</date> | |
| 28 | </entry> | |
| 29 | <entry id="CS_butyl_butanoate"> | |
| 30 | <name xml:lang="en">Butyl butanoate</name> | |
| 31 | <name xml:lang="fr">Butanoate de butyle</name> | |
| 32 | <name xml:lang="tw">Butyl butanoate 丁酸丁酯</name> | |
| 33 | <filename>butyl_butanoate</filename> | |
| 34 | <synonym xml:lang="en">n-Butyric acid n-butyl ester</synonym> | |
| 35 | <synonym xml:lang="en">Butyl butyrate</synonym> | |
| 36 | <synonym xml:lang="fr">Butyrate de butyle</synonym> | |
| 37 | <synonym xml:lang="tw">n-Butyric acid n-butyl ester 丁酸正丁酯</synonym> | |
| 38 | <synonym xml:lang="tw">Butyl butyrate 丁酸丁酯</synonym> | |
| 39 | <authors>Jerome Pansanel</authors> | |
| 40 | <date>2006-05-11</date> | |
| 41 | </entry> | |
| 42 | <entry id="CS_butyl_formate"> | |
| 43 | <name xml:lang="en">Butyl formate</name> | |
| 44 | <name xml:lang="fr">Formate de butyle</name> | |
| 45 | <name xml:lang="tw">Butyl formate 甲酸丁酯</name> | |
| 46 | <filename>butyl_formate</filename> | |
| 47 | <synonym xml:lang="en">Formic acid n-butyl ester</synonym> | |
| 48 | <synonym xml:lang="tw">Formic acid n-butyl ester 甲酸正丁酯</synonym> | |
| 49 | <authors>Jerome Pansanel</authors> | |
| 50 | <date>2006-05-11</date> | |
| 51 | </entry> | |
| 52 | <entry id="CS_butyl_pentanoate"> | |
| 53 | <name xml:lang="en">Butyl pentanoate</name> | |
| 54 | <name xml:lang="fr">Pentanoate de butyle</name> | |
| 55 | <name xml:lang="tw">Butyl pentanoate 戊酸丁酯</name> | |
| 56 | <filename>butyl_pentanoate</filename> | |
| 57 | <synonym xml:lang="en">n-Valeric acid n-butyl ester</synonym> | |
| 58 | <synonym xml:lang="tw">n-Valeric acid n-butyl ester 戊酸正丁酯</synonym> | |
| 59 | <authors>Jerome Pansanel</authors> | |
| 60 | <date>2006-05-11</date> | |
| 61 | </entry> | |
| 62 | <entry id="CS_butyl_propanoate"> | |
| 63 | <name xml:lang="en">Butyl propanoate</name> | |
| 64 | <name xml:lang="fr">Propanoate de butyle</name> | |
| 65 | <name xml:lang="tw">Butyl propanoate 丙酸丁酯</name> | |
| 66 | <filename>butyl_propanoate</filename> | |
| 67 | <synonym xml:lang="en">Propionic acid n-butyl ester</synonym> | |
| 68 | <synonym xml:lang="en">Butyl propionate</synonym> | |
| 69 | <synonym xml:lang="fr">Propionate de butyle</synonym> | |
| 70 | <synonym xml:lang="tw">Propionic acid n-butyl ester 丙酸正丁酯</synonym> | |
| 71 | <synonym xml:lang="tw">Butyl propionate 丙酸丁酯</synonym> | |
| 72 | <authors>Jerome Pansanel</authors> | |
| 73 | <date>2006-05-11</date> | |
| 74 | </entry> | |
| 75 | <entry id="CS_ethyl_butanoate"> | |
| 76 | <name xml:lang="en">Ethyl butanoate</name> | |
| 77 | <name xml:lang="fr">Butanoate d'éthyle</name> | |
| 78 | <name xml:lang="tw">Ethyl butanoate 丁酸乙酯</name> | |
| 79 | <filename>ethyl_butanoate</filename> | |
| 80 | <synonym xml:lang="en">n-Butyric acid ethyl ester</synonym> | |
| 81 | <synonym xml:lang="en">Ethyl Butyrate</synonym> | |
| 82 | <synonym xml:lang="fr">Butyrate d'éthyle</synonym> | |
| 83 | <synonym xml:lang="tw">n-Butyric acid ethyl ester 正-丁酸乙酯</synonym> | |
| 84 | <synonym xml:lang="tw">Ethyl Butyrate 丁酸乙酯</synonym> | |
| 85 | <authors>Jerome Pansanel</authors> | |
| 86 | <date>2006-05-11</date> | |
| 87 | </entry> | |
| 88 | <entry id="CS_ethyl_formate"> | |
| 89 | <name xml:lang="en">Ethyl formate</name> | |
| 90 | <name xml:lang="fr">Formate d'éthyle</name> | |
| 91 | <name xml:lang="tw">Ethyl formate 甲酸乙酯</name> | |
| 92 | <filename>ethyl_formate</filename> | |
| 93 | <synonym xml:lang="en">Formic acid ethyl ester</synonym> | |
| 94 | <synonym xml:lang="en">Ethyl formiate</synonym> | |
| 95 | <synonym xml:lang="fr">Formiate d'éthyle</synonym> | |
| 96 | <synonym xml:lang="tw">Formic acid ethyl ester 甲酸乙酯</synonym> | |
| 97 | <synonym xml:lang="tw">Ethyl formiate 甲酸乙酯</synonym> | |
| 98 | <authors>Jerome Pansanel</authors> | |
| 99 | <date>2006-05-11</date> | |
| 100 | </entry> | |
| 101 | <entry id="CS_ethyl_pentanoate"> | |
| 102 | <name xml:lang="en">Ethyl pentanoate</name> | |
| 103 | <name xml:lang="fr">Pentanoate d'éthyle</name> | |
| 104 | <name xml:lang="tw">Ethyl pentanoate 戊酸乙酯</name> | |
| 105 | <filename>ethyl_pentanoate</filename> | |
| 106 | <synonym xml:lang="en">n-Valeric acid ethyl ester</synonym> | |
| 107 | <synonym xml:lang="en">Ethyl valerate</synonym> | |
| 108 | <synonym xml:lang="fr">Valérate d'éthyle</synonym> | |
| 109 | <synonym xml:lang="tw">n-Valeric acid ethyl ester 正-戊酸乙酯</synonym> | |
| 110 | <synonym xml:lang="tw">Ethyl valerate 戊酸乙酯</synonym> | |
| 111 | <authors>Jerome Pansanel</authors> | |
| 112 | <date>2006-05-11</date> | |
| 113 | </entry> | |
| 114 | <entry id="CS_ethyl_propanoate"> | |
| 115 | <name xml:lang="en">Ethyl propanoate</name> | |
| 116 | <name xml:lang="fr">Propanoate d'éthyle</name> | |
| 117 | <name xml:lang="tw">Ethyl propanoate 丙酸乙酯</name> | |
| 118 | <filename>ethyl_propanoate</filename> | |
| 119 | <synonym xml:lang="en">Propionic acid ethyl ester</synonym> | |
| 120 | <synonym xml:lang="en">Ethyl propionate</synonym> | |
| 121 | <synonym xml:lang="fr">Proprionate d'éthyle</synonym> | |
| 122 | <synonym xml:lang="tw">Propionic acid ethyl ester 丙酸乙酯</synonym> | |
| 123 | <synonym xml:lang="tw">Ethyl propionate 丙酸乙酯</synonym> | |
| 124 | <authors>Jerome Pansanel</authors> | |
| 125 | <date>2006-05-11</date> | |
| 126 | </entry> | |
| 127 | <entry id="CS_methyl_acetate"> | |
| 128 | <name xml:lang="en">Methyl acetate</name> | |
| 129 | <name xml:lang="fr">Acétate de méthyle</name> | |
| 130 | <name xml:lang="tw">Methyl acetate 乙酸甲酯</name> | |
| 131 | <filename>methyl_acetate</filename> | |
| 132 | <synonym xml:lang="en">Acetic acid methyl ester</synonym> | |
| 133 | <synonym xml:lang="tw">Acetic acid methyl ester 乙酸甲酯</synonym> | |
| 134 | <authors>Jerome Pansanel</authors> | |
| 135 | <date>2006-05-11</date> | |
| 136 | </entry> | |
| 137 | <entry id="CS_methyl_butanoate"> | |
| 138 | <name xml:lang="en">Methyl butanoate</name> | |
| 139 | <name xml:lang="fr">Butanoate de méthyle</name> | |
| 140 | <name xml:lang="tw">Methyl butanoate 丁酸甲酯</name> | |
| 141 | <filename>methyl_butanoate</filename> | |
| 142 | <synonym xml:lang="en">n-Butyric acid methyl ester</synonym> | |
| 143 | <synonym xml:lang="en">Methyl butyrate</synonym> | |
| 144 | <synonym xml:lang="fr">Butyrate de méthyle</synonym> | |
| 145 | <synonym xml:lang="tw">n-Butyric acid methyl ester 正-丁酸甲酯</synonym> | |
| 146 | <authors>Jerome Pansanel</authors> | |
| 147 | <date>2006-05-11</date> | |
| 148 | </entry> | |
| 149 | <entry id="CS_methyl_formate"> | |
| 150 | <name xml:lang="en">Methyl formate</name> | |
| 151 | <name xml:lang="fr">Formate de méthyle</name> | |
| 152 | <name xml:lang="tw">Methyl formate 甲酸甲酯</name> | |
| 153 | <filename>methyl_formate</filename> | |
| 154 | <synonym xml:lang="en">Formic acid methyl ester</synonym> | |
| 155 | <synonym xml:lang="tw">Formic acid methyl ester 甲酸甲酯</synonym> | |
| 156 | <authors>Jerome Pansanel</authors> | |
| 157 | <date>2006-05-11</date> | |
| 158 | </entry> | |
| 159 | <entry id="CS_methyl_pentanoate"> | |
| 160 | <name xml:lang="en">Methyl pentanoate</name> | |
| 161 | <name xml:lang="fr">Pentanoate de méthyle</name> | |
| 162 | <name xml:lang="tw">Methyl pentanoate 戊酸甲酯</name> | |
| 163 | <filename>methyl_pentanoate</filename> | |
| 164 | <synonym xml:lang="en">n-Valeric acid methyl ester</synonym> | |
| 165 | <synonym xml:lang="en">Methyl valerate</synonym> | |
| 166 | <synonym xml:lang="fr">Valérate de méthyle</synonym> | |
| 167 | <synonym xml:lang="tw">n-Valeric acid methyl ester 正-戊酸甲酯</synonym> | |
| 168 | <synonym xml:lang="tw">Methyl valerate 戊酸甲酯</synonym> | |
| 169 | <authors>Jerome Pansanel</authors> | |
| 170 | <date>2006-05-11</date> | |
| 171 | </entry> | |
| 172 | <entry id="CS_methyl_propanoate"> | |
| 173 | <name xml:lang="en">Methyl propanoate</name> | |
| 174 | <name xml:lang="fr">Propanoate de méthyle</name> | |
| 175 | <name xml:lang="tw">Methyl propanoate 丙酸甲酯</name> | |
| 176 | <filename>methyl_propanoate</filename> | |
| 177 | <synonym xml:lang="en">Propionic acid methyl ester</synonym> | |
| 178 | <synonym xml:lang="en">Methyl propionate</synonym> | |
| 179 | <synonym xml:lang="fr">Propionate de méthyle</synonym> | |
| 180 | <synonym xml:lang="tw">Propionic acid methyl ester 丙酸甲酯</synonym> | |
| 181 | <synonym xml:lang="tw">Methyl propionate 丙酸甲酯</synonym> | |
| 182 | <authors>Jerome Pansanel</authors> | |
| 183 | <date>2006-05-11</date> | |
| 184 | </entry> | |
| 185 | <entry id="CS_pentyl_acetate"> | |
| 186 | <name xml:lang="en">Pentyl acetate</name> | |
| 187 | <name xml:lang="fr">Acétate de pentyle</name> | |
| 188 | <name xml:lang="tw">Pentyl acetate 乙酸戊酯</name> | |
| 189 | <filename>pentyl_acetate</filename> | |
| 190 | <synonym xml:lang="en">Acetic acid pentyl ester</synonym> | |
| 191 | <synonym xml:lang="en">Amyl acetate</synonym> | |
| 192 | <synonym xml:lang="en">Amyl ethanoate</synonym> | |
| 193 | <synonym xml:lang="fr">Acétate d'amyle</synonym> | |
| 194 | <synonym xml:lang="fr">Ethanoate d'amyle</synonym> | |
| 195 | <synonym xml:lang="tw">Acetic acid pentyl ester 乙酸戊酯</synonym> | |
| 196 | <synonym xml:lang="tw">Amyl acetate 乙酸戊酯</synonym> | |
| 197 | <synonym xml:lang="tw">Amyl ethanoate 乙酸戊酯</synonym> | |
| 198 | <authors>Jerome Pansanel</authors> | |
| 199 | <date>2006-05-11</date> | |
| 200 | </entry> | |
| 201 | <entry id="CS_pentyl_butanoate"> | |
| 202 | <name xml:lang="en">Pentyl butanoate</name> | |
| 203 | <name xml:lang="fr">Butanoate de pentyle</name> | |
| 204 | <name xml:lang="tw">Pentyl butanoate 丁酸戊酯</name> | |
| 205 | <filename>pentyl_butanoate</filename> | |
| 206 | <synonym xml:lang="en">n-Butyric acid pentyl ester</synonym> | |
| 207 | <synonym xml:lang="en">Pentyl butyrate</synonym> | |
| 208 | <synonym xml:lang="en">Amyl butyrate</synonym> | |
| 209 | <synonym xml:lang="fr">Butyrate de pentyle</synonym> | |
| 210 | <synonym xml:lang="fr">Butyrate d'amyle</synonym> | |
| 211 | <synonym xml:lang="tw">n-Butyric acid pentyl ester 正-丁酸戊酯</synonym> | |
| 212 | <synonym xml:lang="tw">Pentyl butyrate 丁酸戊酯</synonym> | |
| 213 | <synonym xml:lang="tw">Amyl butyrate 丁酸戊酯</synonym> | |
| 214 | <authors>Jerome Pansanel</authors> | |
| 215 | <date>2006-05-11</date> | |
| 216 | </entry> | |
| 217 | <entry id="CS_pentyl_formate"> | |
| 218 | <name xml:lang="en">Pentyl formate</name> | |
| 219 | <name xml:lang="fr">Formate de pentyle</name> | |
| 220 | <name xml:lang="tw">Pentyl formate 甲酸戊酯</name> | |
| 221 | <filename>pentyl_formate</filename> | |
| 222 | <synonym xml:lang="en">Formic acid pentyl ester</synonym> | |
| 223 | <synonym xml:lang="en">Amyl formate</synonym> | |
| 224 | <synonym xml:lang="fr">Formate d'amyle</synonym> | |
| 225 | <synonym xml:lang="tw">Formic acid pentyl ester 甲酸戊酯</synonym> | |
| 226 | <synonym xml:lang="tw">Amyl formate 甲酸戊酯</synonym> | |
| 227 | <authors>Jerome Pansanel</authors> | |
| 228 | <date>2006-05-11</date> | |
| 229 | </entry> | |
| 230 | <entry id="CS_pentyl_pentanoate"> | |
| 231 | <name xml:lang="en">Pentyl pentanoate</name> | |
| 232 | <name xml:lang="fr">Pentanoate de pentyle</name> | |
| 233 | <name xml:lang="tw">Pentyl pentanoate 戊酸戊酯</name> | |
| 234 | <filename>pentyl_pentanoate</filename> | |
| 235 | <synonym xml:lang="en">n-Valeric acid pentyl ester</synonym> | |
| 236 | <synonym xml:lang="en">Pentyl valerate</synonym> | |
| 237 | <synonym xml:lang="en">Amyl valerate</synonym> | |
| 238 | <synonym xml:lang="fr">Valérate de pentyle</synonym> | |
| 239 | <synonym xml:lang="fr">Valérate d'amyle</synonym> | |
| 240 | <synonym xml:lang="tw">n-Valeric acid pentyl ester 正-戊酸戊酯</synonym> | |
| 241 | <synonym xml:lang="tw">Pentyl valerate 戊酸戊酯</synonym> | |
| 242 | <synonym xml:lang="tw">Amyl valerate 戊酸戊酯</synonym> | |
| 243 | <authors>Jerome Pansanel</authors> | |
| 244 | <date>2006-05-11</date> | |
| 245 | </entry> | |
| 246 | <entry id="CS_pentyl_propanoate"> | |
| 247 | <name xml:lang="en">Pentyl propanoate</name> | |
| 248 | <name xml:lang="fr">Propanoate de pentyle</name> | |
| 249 | <name xml:lang="tw">Pentyl propanoate 丙酸戊酯</name> | |
| 250 | <filename>pentyl_propanoate</filename> | |
| 251 | <synonym xml:lang="en">Propionic acid pentyl ester</synonym> | |
| 252 | <synonym xml:lang="en">Pentyl propionate</synonym> | |
| 253 | <synonym xml:lang="en">Amyl propionate</synonym> | |
| 254 | <synonym xml:lang="fr">Proprionate de pentyle</synonym> | |
| 255 | <synonym xml:lang="fr">Proprionate d'amyle</synonym> | |
| 256 | <synonym xml:lang="tw">Propionic acid pentyl ester 丙酸戊酯</synonym> | |
| 257 | <synonym xml:lang="tw">Pentyl propionate 丙酸戊酯</synonym> | |
| 258 | <synonym xml:lang="tw">Amyl propionate 丙酸戊酯</synonym> | |
| 259 | <authors>Jerome Pansanel</authors> | |
| 260 | <date>2006-05-11</date> | |
| 261 | </entry> | |
| 262 | <entry id="CS_propyl_acetate"> | |
| 263 | <name xml:lang="en">Propyl acetate</name> | |
| 264 | <name xml:lang="fr">Acétate de propyle</name> | |
| 265 | <name xml:lang="tw">Propyl acetate 乙酸丙酯</name> | |
| 266 | <filename>propyl_acetate</filename> | |
| 267 | <synonym xml:lang="en">Acetic acid propyl ester</synonym> | |
| 268 | <synonym xml:lang="tw">Acetic acid propyl ester 乙酸丙酯</synonym> | |
| 269 | <authors>Jerome Pansanel</authors> | |
| 270 | <date>2006-05-11</date> | |
| 271 | </entry> | |
| 272 | <entry id="CS_propyl_butanoate"> | |
| 273 | <name xml:lang="en">Propyl butanoate</name> | |
| 274 | <name xml:lang="fr">Butanoate de propyle</name> | |
| 275 | <name xml:lang="tw">Propyl butanoate 丁酸丙酯</name> | |
| 276 | <filename>propyl_butanoate</filename> | |
| 277 | <synonym xml:lang="en">n-Butyric acid propyl ester</synonym> | |
| 278 | <synonym xml:lang="en">Propyl butyrate</synonym> | |
| 279 | <synonym xml:lang="fr">Butyrate de propyle</synonym> | |
| 280 | <synonym xml:lang="tw">n-Butyric acid propyl ester 正-丁酸丙酯</synonym> | |
| 281 | <synonym xml:lang="tw">Propyl butyrate 丁酸丙酯</synonym> | |
| 282 | <authors>Jerome Pansanel</authors> | |
| 283 | <date>2006-05-11</date> | |
| 284 | </entry> | |
| 285 | <entry id="CS_propyl_formate"> | |
| 286 | <name xml:lang="en">Propyl formate</name> | |
| 287 | <name xml:lang="fr">Formate de propyle</name> | |
| 288 | <name xml:lang="tw">Propyl formate 甲酸丙酯</name> | |
| 289 | <filename>propyl_formate</filename> | |
| 290 | <synonym xml:lang="en">Formic acid propyl ester</synonym> | |
| 291 | <synonym xml:lang="tw">Formic acid propyl ester 甲酸丙酯</synonym> | |
| 292 | <authors>Jerome Pansanel</authors> | |
| 293 | <date>2006-05-11</date> | |
| 294 | </entry> | |
| 295 | <entry id="CS_propyl_pentanoate"> | |
| 296 | <name xml:lang="en">Propyl pentanoate</name> | |
| 297 | <name xml:lang="fr">Pentanoate de propyle</name> | |
| 298 | <name xml:lang="tw">Propyl pentanoate 戊酸丙酯</name> | |
| 299 | <filename>propyl_pentanoate</filename> | |
| 300 | <synonym xml:lang="en">n-Valeric acid propyl ester</synonym> | |
| 301 | <synonym xml:lang="en">Propyl valerate</synonym> | |
| 302 | <synonym xml:lang="fr">Valérate de propyle</synonym> | |
| 303 | <synonym xml:lang="tw">n-Valeric acid propyl ester 正-戊酸丙酯</synonym> | |
| 304 | <synonym xml:lang="tw">Propyl valerate 戊酸丙酯</synonym> | |
| 305 | <authors>Jerome Pansanel</authors> | |
| 306 | <date>2006-05-11</date> | |
| 307 | </entry> | |
| 308 | <entry id="CS_propyl_propanoate"> | |
| 309 | <name xml:lang="en">Propyl propanoate</name> | |
| 310 | <name xml:lang="fr">Propanoate de propyle</name> | |
| 311 | <name xml:lang="tw">Propyl propanoate 丙酸丙酯</name> | |
| 312 | <filename>propyl_propanoate</filename> | |
| 313 | <synonym xml:lang="en">Propionic acid propyl ester</synonym> | |
| 314 | <synonym xml:lang="en">Propyl propionate</synonym> | |
| 315 | <synonym xml:lang="fr">Propionate de propyle</synonym> | |
| 316 | <synonym xml:lang="tw">Propionic acid propyl ester 丙酸丙酯</synonym> | |
| 317 | <synonym xml:lang="tw">Propyl propionate 丙酸丙酯</synonym> | |
| 318 | <authors>Jerome Pansanel</authors> | |
| 319 | <date>2006-05-11</date> | |
| 320 | </entry> | |
| 321 | <entry id="CS_linolein"> | |
| 322 | <name xml:lang="en">Linolein</name> | |
| 323 | <name xml:lang="fr">Linoléine</name> | |
| 324 | <name xml:lang="tw">Linolein 亞麻油脂/三亞麻油酸甘油酯</name> | |
| 325 | <filename>linolein</filename> | |
| 326 | <synonym xml:lang="en">2,3-bis[[(9Z,12Z)-Octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate</synonym> | |
| 327 | <synonym xml:lang="fr">(9Z,12Z)-Octadéca-9,12-diènoate de 2,3-bis[[(9Z,12Z)-octadéca-9,12-diènoyl]oxy]propyle</synonym> | |
| 328 | <synonym xml:lang="tw">2,3-bis[[(9Z,12Z)-Octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate 2,3-雙[[(9Z,12Z)-十八碳-9,12-二烯醯基]氧基]丙基 (9Z,12Z-十八碳-9,12-二烯酸)</synonym> | |
| 329 | <authors>Jerome Pansanel</authors> | |
| 330 | <date>2006-06-27</date> | |
| 331 | </entry> | |
| 332 | </index> |
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| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_linolein"> | |
| 7 | <formula concise=" C 57 H 98 O 6 "/> | |
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| 9 | <name convention="IUPAC">2,3-Bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate</name> | |
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| 334 | </bondArray> | |
| 335 | <propertyList> | |
| 336 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 337 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">879.3844</scalar> | |
| 338 | </property> | |
| 339 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 340 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">878.7363409</scalar> | |
| 341 | </property> | |
| 342 | </propertyList> | |
| 343 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methyl_acetate"> | |
| 7 | <formula concise=" C 3 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H6O2/c1-3(4)5-2/h1-2H3"/> | |
| 9 | <name convention="IUPAC">Methyl acetate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.808819" y3="-0.381878" z3="0.008731"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.498727" y3="0.345946" z3="0.093547"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.314043" y3="1.520335" z3="0.342752"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.579606" y3="-0.464023" z3="-0.140432"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.873589" y3="0.095128" z3="-0.075808"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.651348" y3="0.321320" z3="-0.001021"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.869320" y3="-0.996514" z3="-0.898425"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.933233" y3="-1.048220" z3="0.872383"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.014547" y3="0.882260" z3="-0.824142"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.096275" y3="0.489205" z3="0.921421"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.511471" y3="-0.763559" z3="-0.299004"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="1"/> | |
| 25 | <bond atomRefs2="a1 a6" order="1"/> | |
| 26 | <bond atomRefs2="a1 a7" order="1"/> | |
| 27 | <bond atomRefs2="a1 a8" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="2"/> | |
| 29 | <bond atomRefs2="a2 a4" order="1"/> | |
| 30 | <bond atomRefs2="a4 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a9" order="1"/> | |
| 32 | <bond atomRefs2="a5 a10" order="1"/> | |
| 33 | <bond atomRefs2="a5 a11" order="1"/> | |
| 34 | </bondArray> | |
| 35 | <propertyList> | |
| 36 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">74.0785</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">74.0367794</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:mp" title="Melting point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-98</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:bp" title="Boiling point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">57</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methyl_butanoate"> | |
| 7 | <formula concise=" C 5 H 10 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Methyl butanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.935245" y3="0.139085" z3="0.285614"/> | |
| 12 | <atom id="a2" elementType="O" x3="-1.141692" y3="0.936379" z3="1.178117"/> | |
| 13 | <atom id="a3" elementType="O" x3="-2.002448" y3="-0.517313" z3="-0.270384"/> | |
| 14 | <atom id="a4" elementType="C" x3="-3.297760" y3="-0.240910" z3="0.215530"/> | |
| 15 | <atom id="a5" elementType="H" x3="-3.573802" y3="0.808180" z3="0.065206"/> | |
| 16 | <atom id="a6" elementType="H" x3="-3.399447" y3="-0.501419" z3="1.274384"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.374825" y3="-0.268582" z3="-0.344940"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.324487" y3="-0.072865" z3="-1.435686"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.496909" y3="-1.366279" z3="-0.241290"/> | |
| 20 | <atom id="a10" elementType="C" x3="1.567051" y3="0.452030" z3="0.263280"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.439597" y3="1.547998" z3="0.162390"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.611775" y3="0.258049" z3="1.353208"/> | |
| 23 | <atom id="a13" elementType="C" x3="2.856243" y3="0.015541" z3="-0.395866"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.923251" y3="-0.892359" z3="-0.399817"/> | |
| 25 | <atom id="a15" elementType="H" x3="3.028531" y3="-1.062723" z3="-0.278322"/> | |
| 26 | <atom id="a16" elementType="H" x3="3.718504" y3="0.534801" z3="0.041468"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.855721" y3="0.230385" z3="-1.472890"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="2"/> | |
| 31 | <bond atomRefs2="a1 a3" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a4 a6" order="1"/> | |
| 36 | <bond atomRefs2="a4 a14" order="1"/> | |
| 37 | <bond atomRefs2="a7 a8" order="1"/> | |
| 38 | <bond atomRefs2="a7 a9" order="1"/> | |
| 39 | <bond atomRefs2="a7 a10" order="1"/> | |
| 40 | <bond atomRefs2="a10 a11" order="1"/> | |
| 41 | <bond atomRefs2="a10 a12" order="1"/> | |
| 42 | <bond atomRefs2="a10 a13" order="1"/> | |
| 43 | <bond atomRefs2="a13 a15" order="1"/> | |
| 44 | <bond atomRefs2="a13 a16" order="1"/> | |
| 45 | <bond atomRefs2="a13 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1317</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.0680796</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:bp" title="Boiling point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">102</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methyl_formate"> | |
| 7 | <formula concise=" C 2 H 4 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H4O2/c1-4-2-3/h2H,1H3"/> | |
| 9 | <name convention="IUPAC">Methyl formate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.353499" y3="0.094960" z3="0.046999"/> | |
| 12 | <atom id="a2" elementType="O" x3="1.225683" y3="1.227705" z3="0.447951"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.265761" y3="-0.664283" z3="-0.232907"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.028082" y3="-0.124245" z3="-0.054199"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.194409" y3="0.745732" z3="-0.697975"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.210712" y3="0.148897" z3="0.990328"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.678593" y3="-0.949812" z3="-0.352353"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.266853" y3="-0.478953" z3="-0.147845"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="2"/> | |
| 22 | <bond atomRefs2="a1 a3" order="1"/> | |
| 23 | <bond atomRefs2="a1 a8" order="1"/> | |
| 24 | <bond atomRefs2="a3 a4" order="1"/> | |
| 25 | <bond atomRefs2="a4 a5" order="1"/> | |
| 26 | <bond atomRefs2="a4 a6" order="1"/> | |
| 27 | <bond atomRefs2="a4 a7" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">60.0520</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">60.0211294</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-100</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">33</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methyl_pentanoate"> | |
| 7 | <formula concise=" C 6 H 12 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Methyl pentanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-1.604654" y3="-0.001344" z3="0.219914"/> | |
| 12 | <atom id="a2" elementType="O" x3="-1.816313" y3="0.828065" z3="1.081248"/> | |
| 13 | <atom id="a3" elementType="O" x3="-2.668172" y3="-0.680810" z3="-0.315072"/> | |
| 14 | <atom id="a4" elementType="C" x3="-3.966024" y3="-0.389746" z3="0.155400"/> | |
| 15 | <atom id="a5" elementType="H" x3="-4.244107" y3="0.652274" z3="-0.035329"/> | |
| 16 | <atom id="a6" elementType="H" x3="-4.071011" y3="-0.610371" z3="1.223021"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.291241" y3="-0.429115" z3="-0.390538"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.338856" y3="-0.274293" z3="-1.487994"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.167639" y3="-1.521969" z3="-0.245422"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.895626" y3="0.317316" z3="0.195369"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.768055" y3="1.409206" z3="0.053328"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.938908" y3="0.164982" z3="1.292454"/> | |
| 23 | <atom id="a13" elementType="C" x3="2.195876" y3="-0.142650" z3="-0.445709"/> | |
| 24 | <atom id="a14" elementType="H" x3="-4.587652" y3="-1.065615" z3="-0.437254"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.322806" y3="-1.234349" z3="-0.302556"/> | |
| 26 | <atom id="a16" elementType="C" x3="3.383137" y3="0.595084" z3="0.130710"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.151708" y3="0.010006" z3="-1.542590"/> | |
| 28 | <atom id="a18" elementType="H" x3="4.320964" y3="0.262937" z3="-0.332369"/> | |
| 29 | <atom id="a19" elementType="H" x3="3.475167" y3="0.431805" z3="1.212764"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.303422" y3="1.678587" z3="-0.029374"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="2"/> | |
| 34 | <bond atomRefs2="a1 a3" order="1"/> | |
| 35 | <bond atomRefs2="a1 a7" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a4 a6" order="1"/> | |
| 39 | <bond atomRefs2="a4 a14" order="1"/> | |
| 40 | <bond atomRefs2="a7 a8" order="1"/> | |
| 41 | <bond atomRefs2="a7 a9" order="1"/> | |
| 42 | <bond atomRefs2="a7 a10" order="1"/> | |
| 43 | <bond atomRefs2="a10 a11" order="1"/> | |
| 44 | <bond atomRefs2="a10 a12" order="1"/> | |
| 45 | <bond atomRefs2="a10 a13" order="1"/> | |
| 46 | <bond atomRefs2="a13 a15" order="1"/> | |
| 47 | <bond atomRefs2="a13 a16" order="1"/> | |
| 48 | <bond atomRefs2="a13 a17" order="1"/> | |
| 49 | <bond atomRefs2="a16 a18" order="1"/> | |
| 50 | <bond atomRefs2="a16 a19" order="1"/> | |
| 51 | <bond atomRefs2="a16 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.1583</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.0837296</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:bp" title="Boiling point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">127</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methyl_propanoate"> | |
| 7 | <formula concise=" C 4 H 8 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Methyl propanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.224418" y3="0.122117" z3="0.153560"/> | |
| 12 | <atom id="a2" elementType="O" x3="-0.398381" y3="0.958386" z3="1.016611"/> | |
| 13 | <atom id="a3" elementType="O" x3="-1.314580" y3="-0.534979" z3="-0.355388"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.594545" y3="-0.213512" z3="0.143241"/> | |
| 15 | <atom id="a5" elementType="H" x3="-2.853360" y3="0.833919" z3="-0.044664"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.680161" y3="-0.428701" z3="1.213647"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.066690" y3="-0.335601" z3="-0.483793"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.995804" y3="-0.182879" z3="-1.579687"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.167060" y3="-1.430030" z3="-0.337145"/> | |
| 20 | <atom id="a10" elementType="C" x3="2.277421" y3="0.380893" z3="0.068435"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.218556" y3="1.465171" z3="-0.093144"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.390042" y3="0.218593" z3="1.148347"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.244563" y3="-0.876773" z3="-0.432809"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.194436" y3="0.023395" z3="-0.417209"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="2"/> | |
| 28 | <bond atomRefs2="a1 a3" order="1"/> | |
| 29 | <bond atomRefs2="a1 a7" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="1"/> | |
| 31 | <bond atomRefs2="a4 a5" order="1"/> | |
| 32 | <bond atomRefs2="a4 a6" order="1"/> | |
| 33 | <bond atomRefs2="a4 a13" order="1"/> | |
| 34 | <bond atomRefs2="a7 a8" order="1"/> | |
| 35 | <bond atomRefs2="a7 a9" order="1"/> | |
| 36 | <bond atomRefs2="a7 a10" order="1"/> | |
| 37 | <bond atomRefs2="a10 a11" order="1"/> | |
| 38 | <bond atomRefs2="a10 a12" order="1"/> | |
| 39 | <bond atomRefs2="a10 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">88.1051</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">88.0524295</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-88</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:bp" title="Boiling point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">79</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentyl_acetate"> | |
| 7 | <formula concise=" C 7 H 14 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Pentyl acetate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.232149" y3="0.929059" z3="0.175809"/> | |
| 12 | <atom id="a2" elementType="O" x3="3.105366" y3="1.931739" z3="0.851080"/> | |
| 13 | <atom id="a3" elementType="O" x3="2.129698" y3="0.197119" z3="-0.156836"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.852488" y3="0.644430" z3="0.300402"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.648331" y3="1.658445" z3="-0.093071"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.847626" y3="0.703028" z3="1.405592"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.165889" y3="-0.370789" z3="-0.210693"/> | |
| 18 | <atom id="a8" elementType="C" x3="4.502715" y3="0.349945" z3="-0.378306"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.566931" y3="0.029826" z3="0.221782"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.074281" y3="-1.384625" z3="0.168091"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.116112" y3="-0.447577" z3="-1.315536"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.809128" y3="1.040920" z3="-0.163508"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.614761" y3="0.113519" z3="1.326367"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.601752" y3="-0.971421" z3="-0.266318"/> | |
| 25 | <atom id="a15" elementType="C" x3="-3.997854" y3="-0.574229" z3="0.156752"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.361302" y3="-1.981293" z3="0.121879"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.550825" y3="-1.058097" z3="-1.370058"/> | |
| 28 | <atom id="a18" elementType="H" x3="-4.088812" y3="-0.514975" z3="1.249561"/> | |
| 29 | <atom id="a19" elementType="H" x3="-4.742023" y3="-1.299836" z3="-0.195389"/> | |
| 30 | <atom id="a20" elementType="H" x3="-4.279923" y3="0.407272" z3="-0.247104"/> | |
| 31 | <atom id="a21" elementType="H" x3="4.514276" y3="0.422299" z3="-1.473840"/> | |
| 32 | <atom id="a22" elementType="H" x3="4.607800" y3="-0.709998" z3="-0.112224"/> | |
| 33 | <atom id="a23" elementType="H" x3="5.380584" y3="0.885236" z3="0.005567"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="2"/> | |
| 37 | <bond atomRefs2="a1 a3" order="1"/> | |
| 38 | <bond atomRefs2="a1 a8" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a4 a6" order="1"/> | |
| 42 | <bond atomRefs2="a4 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a9" order="1"/> | |
| 44 | <bond atomRefs2="a7 a10" order="1"/> | |
| 45 | <bond atomRefs2="a7 a11" order="1"/> | |
| 46 | <bond atomRefs2="a8 a21" order="1"/> | |
| 47 | <bond atomRefs2="a8 a22" order="1"/> | |
| 48 | <bond atomRefs2="a8 a23" order="1"/> | |
| 49 | <bond atomRefs2="a9 a12" order="1"/> | |
| 50 | <bond atomRefs2="a9 a13" order="1"/> | |
| 51 | <bond atomRefs2="a9 a14" order="1"/> | |
| 52 | <bond atomRefs2="a14 a15" order="1"/> | |
| 53 | <bond atomRefs2="a14 a16" order="1"/> | |
| 54 | <bond atomRefs2="a14 a17" order="1"/> | |
| 55 | <bond atomRefs2="a15 a18" order="1"/> | |
| 56 | <bond atomRefs2="a15 a19" order="1"/> | |
| 57 | <bond atomRefs2="a15 a20" order="1"/> | |
| 58 | </bondArray> | |
| 59 | <propertyList> | |
| 60 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.1849</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.0993797</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:mp" title="Melting point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-100</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:bp" title="Boiling point"> | |
| 70 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">149</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentyl_butanoate"> | |
| 7 | <formula concise=" C 9 H 18 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Pentyl butanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.820266" y3="0.726499" z3="0.395601"/> | |
| 12 | <atom id="a2" elementType="O" x3="1.662396" y3="1.611101" z3="1.213389"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.729549" y3="0.043515" z3="-0.063655"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.558616" y3="0.400260" z3="0.438915"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.767787" y3="1.463717" z3="0.214963"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.580675" y3="0.275236" z3="1.538344"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.559198" y3="-0.523856" z3="-0.249538"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.102531" y3="0.231005" z3="-0.232036"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.969315" y3="-0.214945" z3="0.226490"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.311878" y3="-1.584884" z3="-0.044358"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.495989" y3="-0.412289" z3="-1.350718"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.216036" y3="0.846310" z3="0.020839"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.031595" y3="-0.326260" z3="1.327930"/> | |
| 24 | <atom id="a14" elementType="C" x3="-3.988909" y3="-1.122128" z3="-0.443461"/> | |
| 25 | <atom id="a15" elementType="C" x3="-5.393068" y3="-0.817511" z3="0.027366"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.742329" y3="-2.182893" z3="-0.237795"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.926252" y3="-1.011209" z3="-1.544411"/> | |
| 28 | <atom id="a18" elementType="H" x3="-5.495542" y3="-0.954885" z3="1.112092"/> | |
| 29 | <atom id="a19" elementType="H" x3="-6.126654" y3="-1.474298" z3="-0.457087"/> | |
| 30 | <atom id="a20" elementType="H" x3="-5.680454" y3="0.218117" z3="-0.198173"/> | |
| 31 | <atom id="a21" elementType="H" x3="3.022357" y3="0.323152" z3="-1.334561"/> | |
| 32 | <atom id="a22" elementType="H" x3="3.207328" y3="-0.854200" z3="-0.027454"/> | |
| 33 | <atom id="a23" elementType="C" x3="4.326325" y3="0.980210" z3="0.269544"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.216455" y3="2.064054" z3="0.067573"/> | |
| 35 | <atom id="a25" elementType="C" x3="5.586314" y3="0.455107" z3="-0.381269"/> | |
| 36 | <atom id="a26" elementType="H" x3="4.400719" y3="0.890293" z3="1.371346"/> | |
| 37 | <atom id="a27" elementType="H" x3="5.741706" y3="-0.610619" z3="-0.166231"/> | |
| 38 | <atom id="a28" elementType="H" x3="6.471124" y3="0.994680" z3="-0.020205"/> | |
| 39 | <atom id="a29" elementType="H" x3="5.557227" y3="0.566721" z3="-1.473437"/> | |
| 40 | </atomArray> | |
| 41 | <bondArray> | |
| 42 | <bond atomRefs2="a1 a2" order="2"/> | |
| 43 | <bond atomRefs2="a1 a3" order="1"/> | |
| 44 | <bond atomRefs2="a1 a8" order="1"/> | |
| 45 | <bond atomRefs2="a3 a4" order="1"/> | |
| 46 | <bond atomRefs2="a4 a5" order="1"/> | |
| 47 | <bond atomRefs2="a4 a6" order="1"/> | |
| 48 | <bond atomRefs2="a4 a7" order="1"/> | |
| 49 | <bond atomRefs2="a7 a9" order="1"/> | |
| 50 | <bond atomRefs2="a7 a10" order="1"/> | |
| 51 | <bond atomRefs2="a7 a11" order="1"/> | |
| 52 | <bond atomRefs2="a8 a21" order="1"/> | |
| 53 | <bond atomRefs2="a8 a22" order="1"/> | |
| 54 | <bond atomRefs2="a8 a23" order="1"/> | |
| 55 | <bond atomRefs2="a9 a12" order="1"/> | |
| 56 | <bond atomRefs2="a9 a13" order="1"/> | |
| 57 | <bond atomRefs2="a9 a14" order="1"/> | |
| 58 | <bond atomRefs2="a14 a15" order="1"/> | |
| 59 | <bond atomRefs2="a14 a16" order="1"/> | |
| 60 | <bond atomRefs2="a14 a17" order="1"/> | |
| 61 | <bond atomRefs2="a15 a18" order="1"/> | |
| 62 | <bond atomRefs2="a15 a19" order="1"/> | |
| 63 | <bond atomRefs2="a15 a20" order="1"/> | |
| 64 | <bond atomRefs2="a23 a24" order="1"/> | |
| 65 | <bond atomRefs2="a23 a25" order="1"/> | |
| 66 | <bond atomRefs2="a23 a26" order="1"/> | |
| 67 | <bond atomRefs2="a25 a27" order="1"/> | |
| 68 | <bond atomRefs2="a25 a28" order="1"/> | |
| 69 | <bond atomRefs2="a25 a29" order="1"/> | |
| 70 | </bondArray> | |
| 71 | <propertyList> | |
| 72 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 73 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">158.2380</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 76 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">158.1306798</scalar> | |
| 77 | </property> | |
| 78 | <property dictRef="cml:mp" title="Melting point"> | |
| 79 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-72</scalar> | |
| 80 | </property> | |
| 81 | <property dictRef="cml:bp" title="Boiling point"> | |
| 82 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">186</scalar> | |
| 83 | </property> | |
| 84 | </propertyList> | |
| 85 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentyl_formate"> | |
| 7 | <formula concise=" C 6 H 12 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3"/> | |
| 9 | <name convention="IUPAC">Pentyl formate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="4.000088" y3="0.837519" z3="-0.052243"/> | |
| 12 | <atom id="a2" elementType="O" x3="3.952879" y3="1.895231" z3="0.531500"/> | |
| 13 | <atom id="a3" elementType="O" x3="2.876787" y3="0.126767" z3="-0.297379"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.615059" y3="0.638176" z3="0.141577"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.433091" y3="1.626344" z3="-0.321968"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.631728" y3="0.777560" z3="1.239211"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.560789" y3="-0.381119" z3="-0.278546"/> | |
| 18 | <atom id="a8" elementType="H" x3="4.867470" y3="0.301326" z3="-0.455450"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.820316" y3="0.086351" z3="0.150970"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.782343" y3="-1.372705" z3="0.164903"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.586580" y3="-0.534811" z3="-1.376121"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.041138" y3="1.077977" z3="-0.293227"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.845161" y3="0.240351" z3="1.248736"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.891958" y3="-0.912490" z3="-0.255567"/> | |
| 25 | <atom id="a15" elementType="C" x3="-3.267441" y3="-0.450757" z3="0.169852"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.671112" y3="-1.903780" z3="0.188157"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.866768" y3="-1.066428" z3="-1.352824"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.333545" y3="-0.323631" z3="1.258657"/> | |
| 29 | <atom id="a19" elementType="H" x3="-4.038577" y3="-1.174418" z3="-0.123246"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.530796" y3="0.512535" z3="-0.286991"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="2"/> | |
| 34 | <bond atomRefs2="a1 a3" order="1"/> | |
| 35 | <bond atomRefs2="a1 a8" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a4 a6" order="1"/> | |
| 39 | <bond atomRefs2="a4 a7" order="1"/> | |
| 40 | <bond atomRefs2="a7 a9" order="1"/> | |
| 41 | <bond atomRefs2="a7 a10" order="1"/> | |
| 42 | <bond atomRefs2="a7 a11" order="1"/> | |
| 43 | <bond atomRefs2="a9 a12" order="1"/> | |
| 44 | <bond atomRefs2="a9 a13" order="1"/> | |
| 45 | <bond atomRefs2="a9 a14" order="1"/> | |
| 46 | <bond atomRefs2="a14 a15" order="1"/> | |
| 47 | <bond atomRefs2="a14 a16" order="1"/> | |
| 48 | <bond atomRefs2="a14 a17" order="1"/> | |
| 49 | <bond atomRefs2="a15 a18" order="1"/> | |
| 50 | <bond atomRefs2="a15 a19" order="1"/> | |
| 51 | <bond atomRefs2="a15 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.1583</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.0837296</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:mp" title="Melting point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-72</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:bp" title="Boiling point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">129</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentyl_pentanoate"> | |
| 7 | <formula concise=" C 10 H 20 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Pentyl pentanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.140908" y3="0.578042" z3="0.395296"/> | |
| 12 | <atom id="a2" elementType="O" x3="0.982513" y3="1.411440" z3="1.265032"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.052049" y3="-0.086339" z3="-0.094766"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.234778" y3="0.228785" z3="0.438261"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.454604" y3="1.301820" z3="0.279669"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.246581" y3="0.038513" z3="1.528460"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.233609" y3="-0.661442" z3="-0.295931"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.421955" y3="0.131596" z3="-0.270873"/> | |
| 19 | <atom id="a9" elementType="C" x3="-3.642101" y3="-0.393338" z3="0.208865"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.976141" y3="-1.730656" z3="-0.156039"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.180732" y3="-0.484236" z3="-1.389036"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.899081" y3="0.676117" z3="0.068625"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.694167" y3="-0.570473" z3="1.302189"/> | |
| 24 | <atom id="a14" elementType="C" x3="-4.659980" y3="-1.267779" z3="-0.505701"/> | |
| 25 | <atom id="a15" elementType="C" x3="-6.062565" y3="-1.003712" z3="-0.006579"/> | |
| 26 | <atom id="a16" elementType="H" x3="-4.403011" y3="-2.336680" z3="-0.365304"/> | |
| 27 | <atom id="a17" elementType="H" x3="-4.607309" y3="-1.091101" z3="-1.598542"/> | |
| 28 | <atom id="a18" elementType="H" x3="-6.154993" y3="-1.206638" z3="1.068716"/> | |
| 29 | <atom id="a19" elementType="H" x3="-6.794823" y3="-1.636502" z3="-0.523846"/> | |
| 30 | <atom id="a20" elementType="H" x3="-6.360039" y3="0.041093" z3="-0.167392"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.330893" y3="0.288199" z3="-1.365317"/> | |
| 32 | <atom id="a22" elementType="H" x3="2.536621" y3="-0.962979" z3="-0.131598"/> | |
| 33 | <atom id="a23" elementType="C" x3="3.642367" y3="0.861091" z3="0.265392"/> | |
| 34 | <atom id="a24" elementType="H" x3="3.523711" y3="1.954772" z3="0.129608"/> | |
| 35 | <atom id="a25" elementType="C" x3="4.908392" y3="0.384553" z3="-0.429682"/> | |
| 36 | <atom id="a26" elementType="H" x3="3.729284" y3="0.706753" z3="1.359591"/> | |
| 37 | <atom id="a27" elementType="H" x3="5.026640" y3="-0.708881" z3="-0.292456"/> | |
| 38 | <atom id="a28" elementType="C" x3="6.128268" y3="1.106054" z3="0.097012"/> | |
| 39 | <atom id="a29" elementType="H" x3="4.820397" y3="0.538805" z3="-1.523695"/> | |
| 40 | <atom id="a30" elementType="H" x3="6.263214" y3="0.940254" z3="1.174180"/> | |
| 41 | <atom id="a31" elementType="H" x3="6.055947" y3="2.190692" z3="-0.058913"/> | |
| 42 | <atom id="a32" elementType="H" x3="7.041352" y3="0.762175" z3="-0.405227"/> | |
| 43 | </atomArray> | |
| 44 | <bondArray> | |
| 45 | <bond atomRefs2="a1 a2" order="2"/> | |
| 46 | <bond atomRefs2="a1 a3" order="1"/> | |
| 47 | <bond atomRefs2="a1 a8" order="1"/> | |
| 48 | <bond atomRefs2="a3 a4" order="1"/> | |
| 49 | <bond atomRefs2="a4 a5" order="1"/> | |
| 50 | <bond atomRefs2="a4 a6" order="1"/> | |
| 51 | <bond atomRefs2="a4 a7" order="1"/> | |
| 52 | <bond atomRefs2="a7 a9" order="1"/> | |
| 53 | <bond atomRefs2="a7 a10" order="1"/> | |
| 54 | <bond atomRefs2="a7 a11" order="1"/> | |
| 55 | <bond atomRefs2="a8 a21" order="1"/> | |
| 56 | <bond atomRefs2="a8 a22" order="1"/> | |
| 57 | <bond atomRefs2="a8 a23" order="1"/> | |
| 58 | <bond atomRefs2="a9 a12" order="1"/> | |
| 59 | <bond atomRefs2="a9 a13" order="1"/> | |
| 60 | <bond atomRefs2="a9 a14" order="1"/> | |
| 61 | <bond atomRefs2="a14 a15" order="1"/> | |
| 62 | <bond atomRefs2="a14 a16" order="1"/> | |
| 63 | <bond atomRefs2="a14 a17" order="1"/> | |
| 64 | <bond atomRefs2="a15 a18" order="1"/> | |
| 65 | <bond atomRefs2="a15 a19" order="1"/> | |
| 66 | <bond atomRefs2="a15 a20" order="1"/> | |
| 67 | <bond atomRefs2="a23 a24" order="1"/> | |
| 68 | <bond atomRefs2="a23 a25" order="1"/> | |
| 69 | <bond atomRefs2="a23 a26" order="1"/> | |
| 70 | <bond atomRefs2="a25 a27" order="1"/> | |
| 71 | <bond atomRefs2="a25 a28" order="1"/> | |
| 72 | <bond atomRefs2="a25 a29" order="1"/> | |
| 73 | <bond atomRefs2="a28 a30" order="1"/> | |
| 74 | <bond atomRefs2="a28 a31" order="1"/> | |
| 75 | <bond atomRefs2="a28 a32" order="1"/> | |
| 76 | </bondArray> | |
| 77 | <propertyList> | |
| 78 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 79 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">172.2646</scalar> | |
| 80 | </property> | |
| 81 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 82 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">172.1463299</scalar> | |
| 83 | </property> | |
| 84 | <property dictRef="cml:bp" title="Boiling point"> | |
| 85 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">207</scalar> | |
| 86 | </property> | |
| 87 | </propertyList> | |
| 88 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentyl_propanoate"> | |
| 7 | <formula concise=" C 8 H 16 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Pentyl propanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.531029" y3="0.727691" z3="0.267102"/> | |
| 12 | <atom id="a2" elementType="O" x3="2.398688" y3="1.657115" z3="1.038014"/> | |
| 13 | <atom id="a3" elementType="O" x3="1.422717" y3="0.043469" z3="-0.146105"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.146360" y3="0.451664" z3="0.347178"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.044599" y3="1.505554" z3="0.068471"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.131763" y3="0.385842" z3="1.451851"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.877410" y3="-0.488393" z3="-0.283203"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.797973" y3="0.173572" z3="-0.344519"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.277525" y3="-0.128253" z3="0.186235"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.648027" y3="-1.541546" z3="-0.023750"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.821677" y3="-0.436708" z3="-1.389222"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.506550" y3="0.924986" z3="-0.073832"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.332557" y3="-0.179681" z3="1.292464"/> | |
| 24 | <atom id="a14" elementType="C" x3="-3.318752" y3="-1.050798" z3="-0.427096"/> | |
| 25 | <atom id="a15" elementType="C" x3="-4.713450" y3="-0.696215" z3="0.036719"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.089400" y3="-2.103454" z3="-0.167049"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.262949" y3="-0.999518" z3="-1.532789"/> | |
| 28 | <atom id="a18" elementType="H" x3="-4.809625" y3="-0.773628" z3="1.127931"/> | |
| 29 | <atom id="a19" elementType="H" x3="-5.462281" y3="-1.364633" z3="-0.406769"/> | |
| 30 | <atom id="a20" elementType="H" x3="-4.984331" y3="0.330912" z3="-0.241839"/> | |
| 31 | <atom id="a21" elementType="H" x3="3.704730" y3="0.208813" z3="-1.448754"/> | |
| 32 | <atom id="a22" elementType="H" x3="3.879378" y3="-0.900570" z3="-0.082050"/> | |
| 33 | <atom id="a23" elementType="C" x3="5.035994" y3="0.917167" z3="0.100766"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.996473" y3="1.978550" z3="-0.177019"/> | |
| 35 | <atom id="a25" elementType="H" x3="5.933546" y3="0.487278" z3="-0.362095"/> | |
| 36 | <atom id="a26" elementType="H" x3="5.170485" y3="0.870787" z3="1.189357"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="2"/> | |
| 40 | <bond atomRefs2="a1 a3" order="1"/> | |
| 41 | <bond atomRefs2="a1 a8" order="1"/> | |
| 42 | <bond atomRefs2="a3 a4" order="1"/> | |
| 43 | <bond atomRefs2="a4 a5" order="1"/> | |
| 44 | <bond atomRefs2="a4 a6" order="1"/> | |
| 45 | <bond atomRefs2="a4 a7" order="1"/> | |
| 46 | <bond atomRefs2="a7 a9" order="1"/> | |
| 47 | <bond atomRefs2="a7 a10" order="1"/> | |
| 48 | <bond atomRefs2="a7 a11" order="1"/> | |
| 49 | <bond atomRefs2="a8 a21" order="1"/> | |
| 50 | <bond atomRefs2="a8 a22" order="1"/> | |
| 51 | <bond atomRefs2="a8 a23" order="1"/> | |
| 52 | <bond atomRefs2="a9 a12" order="1"/> | |
| 53 | <bond atomRefs2="a9 a13" order="1"/> | |
| 54 | <bond atomRefs2="a9 a14" order="1"/> | |
| 55 | <bond atomRefs2="a14 a15" order="1"/> | |
| 56 | <bond atomRefs2="a14 a16" order="1"/> | |
| 57 | <bond atomRefs2="a14 a17" order="1"/> | |
| 58 | <bond atomRefs2="a15 a18" order="1"/> | |
| 59 | <bond atomRefs2="a15 a19" order="1"/> | |
| 60 | <bond atomRefs2="a15 a20" order="1"/> | |
| 61 | <bond atomRefs2="a23 a24" order="1"/> | |
| 62 | <bond atomRefs2="a23 a25" order="1"/> | |
| 63 | <bond atomRefs2="a23 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">144.2114</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">144.1150298</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:mp" title="Melting point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-75</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:bp" title="Boiling point"> | |
| 76 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">168</scalar> | |
| 77 | </property> | |
| 78 | </propertyList> | |
| 79 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propyl_acetate"> | |
| 7 | <formula concise=" C 5 H 10 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Propyl acetate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.930618" y3="0.569106" z3="0.240603"/> | |
| 12 | <atom id="a2" elementType="O" x3="1.821077" y3="1.426482" z3="1.095047"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.816409" y3="-0.071735" z3="-0.217319"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.451053" y3="0.289788" z3="0.333059"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.650116" y3="1.361757" z3="0.143511"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.443821" y3="0.135988" z3="1.429052"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.486835" y3="-0.600445" z3="-0.348599"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.190295" y3="0.088483" z3="-0.422129"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.868180" y3="-0.301284" z3="0.188226"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.240622" y3="-1.669392" z3="-0.191494"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.463390" y3="-0.449212" z3="-1.446083"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.154544" y3="0.744289" z3="0.012876"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.930775" y3="-0.479634" z3="1.270045"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.182018" y3="0.330721" z3="-1.492992"/> | |
| 25 | <atom id="a15" elementType="H" x3="3.298517" y3="-0.999835" z3="-0.326102"/> | |
| 26 | <atom id="a16" elementType="H" x3="4.075432" y3="0.558658" z3="0.024991"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.625030" y3="-0.933736" z3="-0.292691"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="2"/> | |
| 31 | <bond atomRefs2="a1 a3" order="1"/> | |
| 32 | <bond atomRefs2="a1 a8" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a4 a6" order="1"/> | |
| 36 | <bond atomRefs2="a4 a7" order="1"/> | |
| 37 | <bond atomRefs2="a7 a9" order="1"/> | |
| 38 | <bond atomRefs2="a7 a10" order="1"/> | |
| 39 | <bond atomRefs2="a7 a11" order="1"/> | |
| 40 | <bond atomRefs2="a8 a14" order="1"/> | |
| 41 | <bond atomRefs2="a8 a15" order="1"/> | |
| 42 | <bond atomRefs2="a8 a16" order="1"/> | |
| 43 | <bond atomRefs2="a9 a12" order="1"/> | |
| 44 | <bond atomRefs2="a9 a13" order="1"/> | |
| 45 | <bond atomRefs2="a9 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1317</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.0680796</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:bp" title="Boiling point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">101</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propyl_butanoate"> | |
| 7 | <formula concise=" C 7 H 14 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Propyl butanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.495128" y3="0.386189" z3="0.398312"/> | |
| 12 | <atom id="a2" elementType="O" x3="0.344098" y3="1.159763" z3="1.323038"/> | |
| 13 | <atom id="a3" elementType="O" x3="-0.603631" y3="-0.198669" z3="-0.165221"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.892049" y3="0.125002" z3="0.358471"/> | |
| 15 | <atom id="a5" elementType="H" x3="-2.069519" y3="1.214178" z3="0.274950"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.940740" y3="-0.144331" z3="1.430779"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.903300" y3="-0.670032" z3="-0.463285"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.776192" y3="-0.059375" z3="-0.267981"/> | |
| 19 | <atom id="a9" elementType="C" x3="-4.307678" y3="-0.390112" z3="0.021674"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.686713" y3="-1.754734" z3="-0.397082"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.813405" y3="-0.414600" z3="-1.537783"/> | |
| 22 | <atom id="a12" elementType="H" x3="-4.563324" y3="0.674268" z3="-0.066858"/> | |
| 23 | <atom id="a13" elementType="H" x3="-4.436657" y3="-0.670315" z3="1.075687"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.720633" y3="0.178990" z3="-1.349942"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.848043" y3="-1.164647" z3="-0.206604"/> | |
| 26 | <atom id="a16" elementType="C" x3="3.009145" y3="0.581676" z3="0.348007"/> | |
| 27 | <atom id="a17" elementType="H" x3="-5.046967" y3="-0.954526" z3="-0.560570"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.932009" y3="1.685408" z3="0.289409"/> | |
| 29 | <atom id="a19" elementType="C" x3="4.267437" y3="0.110659" z3="-0.346100"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.059237" y3="0.345255" z3="1.429303"/> | |
| 31 | <atom id="a21" elementType="H" x3="4.390660" y3="-0.978028" z3="-0.270513"/> | |
| 32 | <atom id="a22" elementType="H" x3="5.158852" y3="0.572898" z3="0.096763"/> | |
| 33 | <atom id="a23" elementType="H" x3="4.262547" y3="0.365083" z3="-1.414455"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="2"/> | |
| 37 | <bond atomRefs2="a1 a3" order="1"/> | |
| 38 | <bond atomRefs2="a1 a8" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a4 a6" order="1"/> | |
| 42 | <bond atomRefs2="a4 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a9" order="1"/> | |
| 44 | <bond atomRefs2="a7 a10" order="1"/> | |
| 45 | <bond atomRefs2="a7 a11" order="1"/> | |
| 46 | <bond atomRefs2="a8 a14" order="1"/> | |
| 47 | <bond atomRefs2="a8 a15" order="1"/> | |
| 48 | <bond atomRefs2="a8 a16" order="1"/> | |
| 49 | <bond atomRefs2="a9 a12" order="1"/> | |
| 50 | <bond atomRefs2="a9 a13" order="1"/> | |
| 51 | <bond atomRefs2="a9 a17" order="1"/> | |
| 52 | <bond atomRefs2="a16 a18" order="1"/> | |
| 53 | <bond atomRefs2="a16 a19" order="1"/> | |
| 54 | <bond atomRefs2="a16 a20" order="1"/> | |
| 55 | <bond atomRefs2="a19 a21" order="1"/> | |
| 56 | <bond atomRefs2="a19 a22" order="1"/> | |
| 57 | <bond atomRefs2="a19 a23" order="1"/> | |
| 58 | </bondArray> | |
| 59 | <propertyList> | |
| 60 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.1849</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.0993797</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:bp" title="Boiling point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">143</scalar> | |
| 68 | </property> | |
| 69 | </propertyList> | |
| 70 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propyl_formate"> | |
| 7 | <formula concise=" C 4 H 8 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3"/> | |
| 9 | <name convention="IUPAC">Propyl formate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.713092" y3="0.540537" z3="0.000049"/> | |
| 12 | <atom id="a2" elementType="O" x3="2.628182" y3="1.649589" z3="0.474004"/> | |
| 13 | <atom id="a3" elementType="O" x3="1.609945" y3="-0.208103" z3="-0.222297"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.324219" y3="0.324130" z3="0.108801"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.151607" y3="1.259544" z3="-0.456556"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.289125" y3="0.570009" z3="1.187123"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.700464" y3="-0.746251" z3="-0.254650"/> | |
| 18 | <atom id="a8" elementType="H" x3="3.603577" y3="-0.019091" z3="-0.310206"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.097707" y3="-0.264767" z3="0.064437"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.486992" y3="-1.685860" z3="0.292523"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.622849" y3="-1.004790" z3="-1.329334"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.351094" y3="0.645826" z3="-0.494794"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.214433" y3="-0.035366" z3="1.132099"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.846208" y3="-1.025405" z3="-0.191200"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="2"/> | |
| 28 | <bond atomRefs2="a1 a3" order="1"/> | |
| 29 | <bond atomRefs2="a1 a8" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="1"/> | |
| 31 | <bond atomRefs2="a4 a5" order="1"/> | |
| 32 | <bond atomRefs2="a4 a6" order="1"/> | |
| 33 | <bond atomRefs2="a4 a7" order="1"/> | |
| 34 | <bond atomRefs2="a7 a9" order="1"/> | |
| 35 | <bond atomRefs2="a7 a10" order="1"/> | |
| 36 | <bond atomRefs2="a7 a11" order="1"/> | |
| 37 | <bond atomRefs2="a9 a12" order="1"/> | |
| 38 | <bond atomRefs2="a9 a13" order="1"/> | |
| 39 | <bond atomRefs2="a9 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">88.1051</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">88.0524295</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-93</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:bp" title="Boiling point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">81</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propyl_pentanoate"> | |
| 7 | <formula concise=" C 8 H 16 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16O2/c1-3-5-6-8(9)10-7-4-2/h3-7H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Propyl pentanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.187441" y3="0.250160" z3="0.364439"/> | |
| 12 | <atom id="a2" elementType="O" x3="-0.337102" y3="0.958002" z3="1.340538"/> | |
| 13 | <atom id="a3" elementType="O" x3="-1.285990" y3="-0.305170" z3="-0.228755"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.572471" y3="-0.029256" z3="0.326067"/> | |
| 15 | <atom id="a5" elementType="H" x3="-2.759480" y3="1.061519" z3="0.318764"/> | |
| 16 | <atom id="a6" elementType="H" x3="-2.609626" y3="-0.371575" z3="1.377835"/> | |
| 17 | <atom id="a7" elementType="C" x3="-3.584516" y3="-0.774967" z3="-0.539797"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.091604" y3="-0.137887" z3="-0.340888"/> | |
| 19 | <atom id="a9" elementType="C" x3="-4.986644" y3="-0.540584" z3="-0.024876"/> | |
| 20 | <atom id="a10" elementType="H" x3="-3.358797" y3="-1.859783" z3="-0.549756"/> | |
| 21 | <atom id="a11" elementType="H" x3="-3.506213" y3="-0.446077" z3="-1.595059"/> | |
| 22 | <atom id="a12" elementType="H" x3="-5.251086" y3="0.525250" z3="-0.037598"/> | |
| 23 | <atom id="a13" elementType="H" x3="-5.103976" y3="-0.893686" z3="1.008388"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.024064" y3="0.173353" z3="-1.403539"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.172191" y3="-1.244212" z3="-0.355281"/> | |
| 26 | <atom id="a16" elementType="C" x3="2.323076" y3="0.471013" z3="0.308609"/> | |
| 27 | <atom id="a17" elementType="H" x3="-5.726957" y3="-1.069525" z3="-0.638269"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.238244" y3="1.576062" z3="0.326893"/> | |
| 29 | <atom id="a19" elementType="C" x3="3.586474" y3="0.057826" z3="-0.430426"/> | |
| 30 | <atom id="a20" elementType="H" x3="2.386676" y3="0.161788" z3="1.371141"/> | |
| 31 | <atom id="a21" elementType="H" x3="3.670597" y3="-1.047189" z3="-0.447324"/> | |
| 32 | <atom id="a22" elementType="C" x3="4.817707" y3="0.659629" z3="0.208357"/> | |
| 33 | <atom id="a23" elementType="H" x3="3.521715" y3="0.367062" z3="-1.492783"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.929897" y3="0.339048" z3="1.252684"/> | |
| 35 | <atom id="a25" elementType="H" x3="4.779369" y3="1.757131" z3="0.206925"/> | |
| 36 | <atom id="a26" elementType="H" x3="5.728679" y3="0.362068" z3="-0.326289"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="2"/> | |
| 40 | <bond atomRefs2="a1 a3" order="1"/> | |
| 41 | <bond atomRefs2="a1 a8" order="1"/> | |
| 42 | <bond atomRefs2="a3 a4" order="1"/> | |
| 43 | <bond atomRefs2="a4 a5" order="1"/> | |
| 44 | <bond atomRefs2="a4 a6" order="1"/> | |
| 45 | <bond atomRefs2="a4 a7" order="1"/> | |
| 46 | <bond atomRefs2="a7 a9" order="1"/> | |
| 47 | <bond atomRefs2="a7 a10" order="1"/> | |
| 48 | <bond atomRefs2="a7 a11" order="1"/> | |
| 49 | <bond atomRefs2="a8 a14" order="1"/> | |
| 50 | <bond atomRefs2="a8 a15" order="1"/> | |
| 51 | <bond atomRefs2="a8 a16" order="1"/> | |
| 52 | <bond atomRefs2="a9 a12" order="1"/> | |
| 53 | <bond atomRefs2="a9 a13" order="1"/> | |
| 54 | <bond atomRefs2="a9 a17" order="1"/> | |
| 55 | <bond atomRefs2="a16 a18" order="1"/> | |
| 56 | <bond atomRefs2="a16 a19" order="1"/> | |
| 57 | <bond atomRefs2="a16 a20" order="1"/> | |
| 58 | <bond atomRefs2="a19 a21" order="1"/> | |
| 59 | <bond atomRefs2="a19 a22" order="1"/> | |
| 60 | <bond atomRefs2="a19 a23" order="1"/> | |
| 61 | <bond atomRefs2="a22 a24" order="1"/> | |
| 62 | <bond atomRefs2="a22 a25" order="1"/> | |
| 63 | <bond atomRefs2="a22 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">144.2114</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">144.1150298</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propyl_propanoate"> | |
| 7 | <formula concise=" C 6 H 12 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Propyl propanoate</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.210999" y3="0.374584" z3="0.270444"/> | |
| 12 | <atom id="a2" elementType="O" x3="1.089791" y3="1.204190" z3="1.149499"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.092437" y3="-0.221463" z3="-0.240247"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.180958" y3="0.157522" z3="0.282978"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.339886" y3="1.242950" z3="0.136905"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.216669" y3="-0.046035" z3="1.370186"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.220283" y3="-0.665618" z3="-0.473487"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.473605" y3="-0.134136" z3="-0.387840"/> | |
| 19 | <atom id="a9" elementType="C" x3="-3.610936" y3="-0.330032" z3="0.015855"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.022557" y3="-1.748402" z3="-0.345609"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.143889" y3="-0.476737" z3="-1.562690"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.848654" y3="0.731772" z3="-0.132977"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.727107" y3="-0.543608" z3="1.086827"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.400653" y3="0.041025" z3="-1.480232"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.522622" y3="-1.234489" z3="-0.260716"/> | |
| 26 | <atom id="a16" elementType="C" x3="3.722469" y3="0.513357" z3="0.164465"/> | |
| 27 | <atom id="a17" elementType="H" x3="-4.370161" y3="-0.914227" z3="-0.519292"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.714825" y3="1.601908" z3="0.022085"/> | |
| 29 | <atom id="a19" elementType="H" x3="4.616583" y3="0.120555" z3="-0.336424"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.837115" y3="0.326885" z3="1.240269"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="2"/> | |
| 34 | <bond atomRefs2="a1 a3" order="1"/> | |
| 35 | <bond atomRefs2="a1 a8" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a4 a6" order="1"/> | |
| 39 | <bond atomRefs2="a4 a7" order="1"/> | |
| 40 | <bond atomRefs2="a7 a9" order="1"/> | |
| 41 | <bond atomRefs2="a7 a10" order="1"/> | |
| 42 | <bond atomRefs2="a7 a11" order="1"/> | |
| 43 | <bond atomRefs2="a8 a14" order="1"/> | |
| 44 | <bond atomRefs2="a8 a15" order="1"/> | |
| 45 | <bond atomRefs2="a8 a16" order="1"/> | |
| 46 | <bond atomRefs2="a9 a12" order="1"/> | |
| 47 | <bond atomRefs2="a9 a13" order="1"/> | |
| 48 | <bond atomRefs2="a9 a17" order="1"/> | |
| 49 | <bond atomRefs2="a16 a18" order="1"/> | |
| 50 | <bond atomRefs2="a16 a19" order="1"/> | |
| 51 | <bond atomRefs2="a16 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.1583</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.0837296</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:mp" title="Melting point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-76</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:bp" title="Boiling point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">123</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_4-dioxane"> | |
| 7 | <formula concise=" C 4 H 8 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2"/> | |
| 9 | <name convention="IUPAC">1,4-Dioxane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.330944" y3="0.426754" z3="-0.164187"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.154893" y3="1.038571" z3="-0.936860"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.918141" y3="-0.124136" z3="1.073740"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.154847" y3="-1.038531" z3="0.936890"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.330845" y3="-0.426692" z3="0.164168"/> | |
| 16 | <atom id="a6" elementType="O" x3="-0.917945" y3="0.123958" z3="-1.073849"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.067662" y3="1.187469" z3="0.139242"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.207690" y3="1.967265" z3="-0.457102"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.207421" y3="-1.967398" z3="0.457275"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.850536" y3="0.347107" z3="0.760152"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.419101" y3="1.265091" z3="-1.981953"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.419215" y3="-1.264962" z3="1.981941"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.067471" y3="-1.187437" z3="-0.139149"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.850389" y3="-0.347060" z3="-0.760308"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a1 a3" order="1"/> | |
| 29 | <bond atomRefs2="a1 a7" order="1"/> | |
| 30 | <bond atomRefs2="a1 a14" order="1"/> | |
| 31 | <bond atomRefs2="a2 a6" order="1"/> | |
| 32 | <bond atomRefs2="a2 a8" order="1"/> | |
| 33 | <bond atomRefs2="a2 a11" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="1"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a4 a9" order="1"/> | |
| 37 | <bond atomRefs2="a4 a12" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a5 a10" order="1"/> | |
| 40 | <bond atomRefs2="a5 a13" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">88.1051</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">88.0524295</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">11</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">101</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_4_7_10_13_16-hexaoxacyclooctadecane"> | |
| 7 | <formula concise=" C 12 H 24 O 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2"/> | |
| 9 | <name convention="IUPAC">1,4,7,10,13,16-Hexaoxacyclooctadecane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="2.995437" y3="0.399687" z3="0.312856"/> | |
| 12 | <atom id="a2" elementType="O" x3="1.847596" y3="-2.379424" z3="-0.381095"/> | |
| 13 | <atom id="a3" elementType="O" x3="-1.140882" y3="-2.800032" z3="0.247312"/> | |
| 14 | <atom id="a4" elementType="O" x3="-2.992490" y3="-0.398051" z3="-0.308955"/> | |
| 15 | <atom id="a5" elementType="O" x3="1.143856" y3="2.803923" z3="-0.251912"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.847550" y3="2.380224" z3="0.380804"/> | |
| 17 | <atom id="a7" elementType="C" x3="-3.028322" y3="1.979465" z3="-0.294929"/> | |
| 18 | <atom id="a8" elementType="C" x3="-3.536840" y3="0.706727" z3="0.394459"/> | |
| 19 | <atom id="a9" elementType="C" x3="-3.216207" y3="-1.642652" z3="0.333341"/> | |
| 20 | <atom id="a10" elementType="C" x3="-2.390069" y3="-2.695883" z3="-0.416196"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.151400" y3="-3.431497" z3="0.266984"/> | |
| 22 | <atom id="a12" elementType="C" x3="-0.195240" y3="-3.594697" z3="-0.449673"/> | |
| 23 | <atom id="a13" elementType="C" x3="3.537425" y3="-0.706529" z3="-0.390090"/> | |
| 24 | <atom id="a14" elementType="C" x3="3.025701" y3="-1.978054" z3="0.299184"/> | |
| 25 | <atom id="a15" elementType="C" x3="3.217742" y3="1.643244" z3="-0.331983"/> | |
| 26 | <atom id="a16" elementType="C" x3="2.390564" y3="2.696977" z3="0.415922"/> | |
| 27 | <atom id="a17" elementType="C" x3="0.195285" y3="3.595240" z3="0.445061"/> | |
| 28 | <atom id="a18" elementType="C" x3="-1.150530" y3="3.428663" z3="-0.272406"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.781129" y3="2.787513" z3="-0.211216"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.836627" y3="1.816849" z3="-1.374966"/> | |
| 31 | <atom id="a21" elementType="H" x3="-4.642001" y3="0.657111" z3="0.340650"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.256254" y3="0.676413" z3="1.466843"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.294620" y3="-1.888119" z3="0.274236"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.946800" y3="-1.592995" z3="1.407889"/> | |
| 35 | <atom id="a25" elementType="H" x3="-2.255258" y3="-2.432771" z3="-1.484951"/> | |
| 36 | <atom id="a26" elementType="H" x3="-2.898670" y3="-3.679089" z3="-0.379828"/> | |
| 37 | <atom id="a27" elementType="H" x3="1.022085" y3="-3.220368" z3="1.347916"/> | |
| 38 | <atom id="a28" elementType="H" x3="1.746404" y3="-4.361702" z3="0.181068"/> | |
| 39 | <atom id="a29" elementType="H" x3="-0.521413" y3="-4.652621" z3="-0.416216"/> | |
| 40 | <atom id="a30" elementType="H" x3="-0.134482" y3="-3.301052" z3="-1.517236"/> | |
| 41 | <atom id="a31" elementType="H" x3="4.642609" y3="-0.659102" z3="-0.335567"/> | |
| 42 | <atom id="a32" elementType="H" x3="3.257770" y3="-0.675828" z3="-1.462711"/> | |
| 43 | <atom id="a33" elementType="H" x3="2.828921" y3="-1.813707" z3="1.378038"/> | |
| 44 | <atom id="a34" elementType="H" x3="3.778487" y3="-2.786627" z3="0.220184"/> | |
| 45 | <atom id="a35" elementType="H" x3="2.948383" y3="1.591352" z3="-1.406410"/> | |
| 46 | <atom id="a36" elementType="H" x3="4.295940" y3="1.889712" z3="-0.273379"/> | |
| 47 | <atom id="a37" elementType="H" x3="2.900637" y3="3.679534" z3="0.382397"/> | |
| 48 | <atom id="a38" elementType="H" x3="2.251669" y3="2.432782" z3="1.483904"/> | |
| 49 | <atom id="a39" elementType="H" x3="0.518873" y3="4.653971" z3="0.412479"/> | |
| 50 | <atom id="a40" elementType="H" x3="0.134664" y3="3.300750" z3="1.512446"/> | |
| 51 | <atom id="a41" elementType="H" x3="-1.020360" y3="3.211379" z3="-1.351973"/> | |
| 52 | <atom id="a42" elementType="H" x3="-1.745703" y3="4.359283" z3="-0.192285"/> | |
| 53 | </atomArray> | |
| 54 | <bondArray> | |
| 55 | <bond atomRefs2="a7 a8" order="1"/> | |
| 56 | <bond atomRefs2="a8 a4" order="1"/> | |
| 57 | <bond atomRefs2="a7 a6" order="1"/> | |
| 58 | <bond atomRefs2="a4 a9" order="1"/> | |
| 59 | <bond atomRefs2="a9 a10" order="1"/> | |
| 60 | <bond atomRefs2="a10 a3" order="1"/> | |
| 61 | <bond atomRefs2="a2 a11" order="1"/> | |
| 62 | <bond atomRefs2="a11 a12" order="1"/> | |
| 63 | <bond atomRefs2="a12 a3" order="1"/> | |
| 64 | <bond atomRefs2="a1 a13" order="1"/> | |
| 65 | <bond atomRefs2="a13 a14" order="1"/> | |
| 66 | <bond atomRefs2="a14 a2" order="1"/> | |
| 67 | <bond atomRefs2="a1 a15" order="1"/> | |
| 68 | <bond atomRefs2="a15 a16" order="1"/> | |
| 69 | <bond atomRefs2="a16 a5" order="1"/> | |
| 70 | <bond atomRefs2="a5 a17" order="1"/> | |
| 71 | <bond atomRefs2="a17 a18" order="1"/> | |
| 72 | <bond atomRefs2="a18 a6" order="1"/> | |
| 73 | <bond atomRefs2="a7 a19" order="1"/> | |
| 74 | <bond atomRefs2="a7 a20" order="1"/> | |
| 75 | <bond atomRefs2="a8 a21" order="1"/> | |
| 76 | <bond atomRefs2="a8 a22" order="1"/> | |
| 77 | <bond atomRefs2="a9 a23" order="1"/> | |
| 78 | <bond atomRefs2="a9 a24" order="1"/> | |
| 79 | <bond atomRefs2="a10 a25" order="1"/> | |
| 80 | <bond atomRefs2="a10 a26" order="1"/> | |
| 81 | <bond atomRefs2="a11 a27" order="1"/> | |
| 82 | <bond atomRefs2="a11 a28" order="1"/> | |
| 83 | <bond atomRefs2="a12 a29" order="1"/> | |
| 84 | <bond atomRefs2="a12 a30" order="1"/> | |
| 85 | <bond atomRefs2="a13 a31" order="1"/> | |
| 86 | <bond atomRefs2="a13 a32" order="1"/> | |
| 87 | <bond atomRefs2="a14 a33" order="1"/> | |
| 88 | <bond atomRefs2="a14 a34" order="1"/> | |
| 89 | <bond atomRefs2="a15 a35" order="1"/> | |
| 90 | <bond atomRefs2="a15 a36" order="1"/> | |
| 91 | <bond atomRefs2="a16 a37" order="1"/> | |
| 92 | <bond atomRefs2="a16 a38" order="1"/> | |
| 93 | <bond atomRefs2="a17 a39" order="1"/> | |
| 94 | <bond atomRefs2="a17 a40" order="1"/> | |
| 95 | <bond atomRefs2="a18 a41" order="1"/> | |
| 96 | <bond atomRefs2="a18 a42" order="1"/> | |
| 97 | </bondArray> | |
| 98 | <propertyList> | |
| 99 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 100 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">264.3154</scalar> | |
| 101 | </property> | |
| 102 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 103 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">264.1572885</scalar> | |
| 104 | </property> | |
| 105 | <property dictRef="cml:mp" title="Melting point"> | |
| 106 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">38</scalar> | |
| 107 | </property> | |
| 108 | </propertyList> | |
| 109 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-2-hydroxyethoxy_ethanol"> | |
| 7 | <formula concise=" C 4 H 10 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2"/> | |
| 9 | <name convention="IUPAC">2-(2-Hydroxyethoxy)ethanol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="3.565127" y3="0.345089" z3="0.318180"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.383642" y3="0.195626" z3="-0.419914"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.154449" y3="0.057076" z3="0.495388"/> | |
| 14 | <atom id="a4" elementType="O" x3="0.028421" y3="-0.035591" z3="-0.360892"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.188719" y3="-0.230506" z3="0.339432"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.286898" y3="-0.361184" z3="-0.730382"/> | |
| 17 | <atom id="a7" elementType="O" x3="-3.554233" y3="-0.522664" z3="-0.155248"/> | |
| 18 | <atom id="a8" elementType="H" x3="3.503025" y3="1.164882" z3="0.792632"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.566514" y3="-0.723921" z3="-1.002514"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.259574" y3="1.030750" z3="-1.136614"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.048822" y3="0.933621" z3="1.165955"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.230924" y3="-0.840555" z3="1.139721"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.380803" y3="0.629029" z3="1.012809"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.133545" y3="-1.136995" z3="0.973456"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.166000" y3="-1.278639" z3="-1.332131"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.277188" y3="0.501906" z3="-1.424229"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.753113" y3="0.272077" z3="0.324351"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a3 a4" order="1"/> | |
| 33 | <bond atomRefs2="a4 a5" order="1"/> | |
| 34 | <bond atomRefs2="a5 a6" order="1"/> | |
| 35 | <bond atomRefs2="a6 a7" order="1"/> | |
| 36 | <bond atomRefs2="a1 a8" order="1"/> | |
| 37 | <bond atomRefs2="a2 a9" order="1"/> | |
| 38 | <bond atomRefs2="a2 a10" order="1"/> | |
| 39 | <bond atomRefs2="a3 a11" order="1"/> | |
| 40 | <bond atomRefs2="a3 a12" order="1"/> | |
| 41 | <bond atomRefs2="a5 a13" order="1"/> | |
| 42 | <bond atomRefs2="a5 a14" order="1"/> | |
| 43 | <bond atomRefs2="a6 a15" order="1"/> | |
| 44 | <bond atomRefs2="a6 a16" order="1"/> | |
| 45 | <bond atomRefs2="a7 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">106.1204</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">106.0629942</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-10</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:bp" title="Boiling point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">245</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_3-dimethyloxepin"> | |
| 7 | <formula concise=" C 8 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10O/c1-7-5-3-4-6-9-8(7)2/h3-6H,1-2H3"/> | |
| 9 | <name convention="IUPAC">2,3-Dimethyloxepin</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.626964" y3="0.648175" z3="-0.074326"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.676904" y3="0.309064" z3="-0.000860"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.243537" y3="-1.026989" z3="0.127092"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.611519" y3="-2.201013" z3="0.199550"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.815864" y3="-2.419026" z3="0.166925"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.780854" y3="-1.501709" z3="0.058892"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.767855" y3="-0.145328" z3="-0.050229"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.119464" y3="2.058119" z3="-0.206126"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.729730" y3="1.371885" z3="-0.049917"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.344808" y3="-1.024622" z3="0.165772"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.212127" y3="-3.114899" z3="0.294418"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.133361" y3="-3.466417" z3="0.240337"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.850751" y3="-1.746398" z3="0.041030"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.769492" y3="2.328173" z3="0.638576"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.704838" y3="2.185298" z3="-1.128133"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.302881" y3="2.791197" z3="-0.235534"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.626874" y3="2.084498" z3="0.779997"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.690937" y3="1.938897" z3="-0.990189"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.735888" y3="0.931094" z3="0.022726"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="2"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="2"/> | |
| 37 | <bond atomRefs2="a1 a7" order="1"/> | |
| 38 | <bond atomRefs2="a7 a6" order="1"/> | |
| 39 | <bond atomRefs2="a1 a8" order="1"/> | |
| 40 | <bond atomRefs2="a2 a9" order="1"/> | |
| 41 | <bond atomRefs2="a3 a10" order="1"/> | |
| 42 | <bond atomRefs2="a4 a11" order="1"/> | |
| 43 | <bond atomRefs2="a5 a12" order="1"/> | |
| 44 | <bond atomRefs2="a6 a13" order="1"/> | |
| 45 | <bond atomRefs2="a8 a14" order="1"/> | |
| 46 | <bond atomRefs2="a8 a15" order="1"/> | |
| 47 | <bond atomRefs2="a8 a16" order="1"/> | |
| 48 | <bond atomRefs2="a9 a17" order="1"/> | |
| 49 | <bond atomRefs2="a9 a18" order="1"/> | |
| 50 | <bond atomRefs2="a9 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1644</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0731649</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2_7-dimethyloxepin"> | |
| 7 | <formula concise=" C 8 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10O/c1-7-5-3-4-6-8(2)9-7/h3-6H,1-2H3"/> | |
| 9 | <name convention="IUPAC">2,7-Dimethyloxepin</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.386932" y3="1.159957" z3="0.087760"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.205278" y3="-0.028551" z3="0.154213"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.785191" y3="-1.297286" z3="0.134792"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.419927" y3="-1.760151" z3="0.043120"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.715163" y3="-1.048859" z3="-0.041455"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.052457" y3="1.269051" z3="-0.006016"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.942458" y3="0.313137" z3="-0.067422"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.615857" y3="2.610077" z3="-0.063462"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.051046" y3="-1.723997" z3="-0.129696"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.954895" y3="2.100177" z3="0.119827"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.282964" y3="0.166778" z3="0.227924"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.532523" y3="-2.099175" z3="0.193206"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.314272" y3="-2.853941" z3="0.044083"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.188743" y3="2.729728" z3="-0.993595"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.116498" y3="3.426837" z3="-0.017770"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.314206" y3="2.743302" z3="0.774547"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.698513" y3="-1.437371" z3="0.710750"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.951199" y3="-2.817262" z3="-0.113359"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.573752" y3="-1.452451" z3="-1.057448"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="2"/> | |
| 34 | <bond atomRefs2="a3 a4" order="1"/> | |
| 35 | <bond atomRefs2="a4 a5" order="2"/> | |
| 36 | <bond atomRefs2="a1 a6" order="2"/> | |
| 37 | <bond atomRefs2="a5 a7" order="1"/> | |
| 38 | <bond atomRefs2="a6 a7" order="1"/> | |
| 39 | <bond atomRefs2="a6 a8" order="1"/> | |
| 40 | <bond atomRefs2="a5 a9" order="1"/> | |
| 41 | <bond atomRefs2="a1 a10" order="1"/> | |
| 42 | <bond atomRefs2="a2 a11" order="1"/> | |
| 43 | <bond atomRefs2="a3 a12" order="1"/> | |
| 44 | <bond atomRefs2="a4 a13" order="1"/> | |
| 45 | <bond atomRefs2="a8 a14" order="1"/> | |
| 46 | <bond atomRefs2="a8 a15" order="1"/> | |
| 47 | <bond atomRefs2="a8 a16" order="1"/> | |
| 48 | <bond atomRefs2="a9 a17" order="1"/> | |
| 49 | <bond atomRefs2="a9 a18" order="1"/> | |
| 50 | <bond atomRefs2="a9 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1644</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0731649</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "ethers") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_R-2-ethoxybutane"> | |
| 7 | <formula concise=" C 6 H 14 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3/t6-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(R)-2-Ethoxybutane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.530545" y3="0.312394" z3="0.338465"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.442743" y3="1.131586" z3="-0.318161"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.044839" y3="0.776187" z3="0.210374"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.960429" y3="1.864444" z3="-0.163351"/> | |
| 15 | <atom id="a5" elementType="O" x3="-0.313821" y3="-0.468236" z3="-0.395268"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.244901" y3="-1.230245" z3="0.357113"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.563807" y3="-2.471764" z3="-0.454711"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.553354" y3="0.462988" z3="1.426218"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.519799" y3="0.585449" z3="-0.050691"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.393153" y3="-0.762137" z3="0.160293"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.479678" y3="1.001174" z3="-1.418376"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.626364" y3="2.209800" z3="-0.138855"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.082614" y3="0.669038" z3="1.323444"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.008917" y3="2.016740" z3="-1.249547"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.685768" y3="2.823269" z3="0.294652"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.974446" y3="1.615593" z3="0.177200"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.159206" y3="-0.636685" z3="0.555090"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.807253" y3="-1.496198" z3="1.339715"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.279297" y3="-3.105011" z3="0.084613"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.667786" y3="-3.075241" z3="-0.650558"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.007460" y3="-2.223146" z3="-1.427659"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a3 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a6 a7" order="1"/> | |
| 40 | <bond atomRefs2="a1 a8" order="1"/> | |
| 41 | <bond atomRefs2="a1 a9" order="1"/> | |
| 42 | <bond atomRefs2="a1 a10" order="1"/> | |
| 43 | <bond atomRefs2="a2 a11" order="1"/> | |
| 44 | <bond atomRefs2="a2 a12" order="1"/> | |
| 45 | <bond atomRefs2="a3 a13" order="1"/> | |
| 46 | <bond atomRefs2="a4 a14" order="1"/> | |
| 47 | <bond atomRefs2="a4 a15" order="1"/> | |
| 48 | <bond atomRefs2="a4 a16" order="1"/> | |
| 49 | <bond atomRefs2="a6 a17" order="1"/> | |
| 50 | <bond atomRefs2="a6 a18" order="1"/> | |
| 51 | <bond atomRefs2="a7 a19" order="1"/> | |
| 52 | <bond atomRefs2="a7 a20" order="1"/> | |
| 53 | <bond atomRefs2="a7 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1748</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.1044651</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">81</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methyl-2-tert-butoxypropane"> | |
| 7 | <formula concise=" C 8 H 18 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18O/c1-7(2,3)9-8(4,5)6/h1-6H3"/> | |
| 9 | <name convention="IUPAC">2-Methyl-2-tert-butoxypropane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.982374" y3="-0.225305" z3="0.776040"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.452867" y3="-0.668998" z3="0.655248"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.535048" y3="-1.709594" z3="0.314930"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.008886" y3="-0.043707" z3="-0.055767"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.959092" y3="-0.596446" z3="1.626649"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.268218" y3="-1.160441" z3="1.760174"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.165000" y3="-2.174263" z3="1.351945"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.828480" y3="-1.234430" z3="2.701094"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.742678" y3="-0.796640" z3="2.004967"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.944914" y3="1.207760" z3="1.313156"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.386291" y3="1.254907" z3="2.316734"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.508893" y3="1.894092" z3="0.667207"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.085100" y3="1.593919" z3="1.381498"/> | |
| 24 | <atom id="a14" elementType="O" x3="0.508458" y3="-0.370384" z3="-0.570124"/> | |
| 25 | <atom id="a15" elementType="C" x3="-0.784153" y3="0.081081" z3="-0.997984"/> | |
| 26 | <atom id="a16" elementType="C" x3="-1.954704" y3="-0.470394" z3="-0.179889"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.954195" y3="-1.568707" z3="-0.166711"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.920027" y3="-0.130108" z3="0.867838"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.911180" y3="-0.141940" z3="-0.605889"/> | |
| 30 | <atom id="a20" elementType="C" x3="-0.884374" y3="1.610040" z3="-1.069670"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.983562" y3="2.057749" z3="-0.067801"/> | |
| 32 | <atom id="a22" elementType="H" x3="0.002342" y3="2.051425" z3="-1.542938"/> | |
| 33 | <atom id="a23" elementType="H" x3="-1.761788" y3="1.914139" z3="-1.654620"/> | |
| 34 | <atom id="a24" elementType="C" x3="-0.871986" y3="-0.484961" z3="-2.428257"/> | |
| 35 | <atom id="a25" elementType="H" x3="-0.077166" y3="-0.085098" z3="-3.071547"/> | |
| 36 | <atom id="a26" elementType="H" x3="-0.785941" y3="-1.579605" z3="-2.438092"/> | |
| 37 | <atom id="a27" elementType="H" x3="-1.834010" y3="-0.224091" z3="-2.888193"/> | |
| 38 | </atomArray> | |
| 39 | <bondArray> | |
| 40 | <bond atomRefs2="a1 a2" order="1"/> | |
| 41 | <bond atomRefs2="a1 a6" order="1"/> | |
| 42 | <bond atomRefs2="a1 a10" order="1"/> | |
| 43 | <bond atomRefs2="a1 a14" order="1"/> | |
| 44 | <bond atomRefs2="a2 a3" order="1"/> | |
| 45 | <bond atomRefs2="a2 a4" order="1"/> | |
| 46 | <bond atomRefs2="a2 a5" order="1"/> | |
| 47 | <bond atomRefs2="a6 a7" order="1"/> | |
| 48 | <bond atomRefs2="a6 a8" order="1"/> | |
| 49 | <bond atomRefs2="a6 a9" order="1"/> | |
| 50 | <bond atomRefs2="a10 a11" order="1"/> | |
| 51 | <bond atomRefs2="a10 a12" order="1"/> | |
| 52 | <bond atomRefs2="a10 a13" order="1"/> | |
| 53 | <bond atomRefs2="a14 a15" order="1"/> | |
| 54 | <bond atomRefs2="a15 a16" order="1"/> | |
| 55 | <bond atomRefs2="a15 a20" order="1"/> | |
| 56 | <bond atomRefs2="a15 a24" order="1"/> | |
| 57 | <bond atomRefs2="a16 a17" order="1"/> | |
| 58 | <bond atomRefs2="a16 a18" order="1"/> | |
| 59 | <bond atomRefs2="a16 a19" order="1"/> | |
| 60 | <bond atomRefs2="a20 a21" order="1"/> | |
| 61 | <bond atomRefs2="a20 a22" order="1"/> | |
| 62 | <bond atomRefs2="a20 a23" order="1"/> | |
| 63 | <bond atomRefs2="a24 a25" order="1"/> | |
| 64 | <bond atomRefs2="a24 a26" order="1"/> | |
| 65 | <bond atomRefs2="a24 a27" order="1"/> | |
| 66 | </bondArray> | |
| 67 | <propertyList> | |
| 68 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.2279</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 72 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.1357652</scalar> | |
| 73 | </property> | |
| 74 | </propertyList> | |
| 75 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-butoxybutane"> | |
| 7 | <formula concise=" C 8 H 18 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">1-Butoxybutane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.689208" y3="-0.626014" z3="1.571329"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.626500" y3="0.366607" z3="1.108576"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.055533" y3="-0.161643" z3="-0.078724"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.949498" y3="0.673959" z3="-0.632288"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.477091" y3="-0.030096" z3="-1.879147"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.451733" y3="-0.770374" z3="0.779819"/> | |
| 17 | <atom id="a7" elementType="C" x3="2.351190" y3="-0.139490" z3="2.850420"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.069119" y3="1.363238" z3="0.910214"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.157223" y3="0.503455" z3="1.880286"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.524693" y3="1.666763" z3="-0.882199"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.759342" y3="0.840188" z3="0.106026"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.651316" y3="-0.217531" z3="-2.594534"/> | |
| 23 | <atom id="a13" elementType="C" x3="-2.561647" y3="0.803400" z3="-2.542438"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.238287" y3="-1.625623" z3="1.733435"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.874224" y3="-1.031264" z3="-1.616864"/> | |
| 26 | <atom id="a16" elementType="C" x3="3.409297" y3="-1.109141" z3="3.326159"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.586970" y3="0.003861" z3="3.640228"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.800654" y3="0.860260" z3="2.686621"/> | |
| 29 | <atom id="a19" elementType="C" x3="-3.104303" y3="0.119695" z3="-3.776926"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.160987" y3="1.801954" z3="-2.808428"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.383743" y3="0.994732" z3="-1.824159"/> | |
| 32 | <atom id="a22" elementType="H" x3="2.985992" y3="-2.101112" z3="3.532978"/> | |
| 33 | <atom id="a23" elementType="H" x3="3.886290" y3="-0.756757" z3="4.249569"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.201449" y3="-1.243117" z3="2.577462"/> | |
| 35 | <atom id="a25" elementType="H" x3="-3.539951" y3="-0.859817" z3="-3.538720"/> | |
| 36 | <atom id="a26" elementType="H" x3="-2.318790" y3="-0.047105" z3="-4.526007"/> | |
| 37 | <atom id="a27" elementType="H" x3="-3.889416" y3="0.720970" z3="-4.252687"/> | |
| 38 | </atomArray> | |
| 39 | <bondArray> | |
| 40 | <bond atomRefs2="a1 a2" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a3 a4" order="1"/> | |
| 43 | <bond atomRefs2="a4 a5" order="1"/> | |
| 44 | <bond atomRefs2="a1 a6" order="1"/> | |
| 45 | <bond atomRefs2="a1 a7" order="1"/> | |
| 46 | <bond atomRefs2="a2 a8" order="1"/> | |
| 47 | <bond atomRefs2="a2 a9" order="1"/> | |
| 48 | <bond atomRefs2="a4 a10" order="1"/> | |
| 49 | <bond atomRefs2="a4 a11" order="1"/> | |
| 50 | <bond atomRefs2="a5 a12" order="1"/> | |
| 51 | <bond atomRefs2="a5 a13" order="1"/> | |
| 52 | <bond atomRefs2="a1 a14" order="1"/> | |
| 53 | <bond atomRefs2="a5 a15" order="1"/> | |
| 54 | <bond atomRefs2="a7 a16" order="1"/> | |
| 55 | <bond atomRefs2="a7 a17" order="1"/> | |
| 56 | <bond atomRefs2="a7 a18" order="1"/> | |
| 57 | <bond atomRefs2="a13 a19" order="1"/> | |
| 58 | <bond atomRefs2="a13 a20" order="1"/> | |
| 59 | <bond atomRefs2="a13 a21" order="1"/> | |
| 60 | <bond atomRefs2="a16 a22" order="1"/> | |
| 61 | <bond atomRefs2="a16 a23" order="1"/> | |
| 62 | <bond atomRefs2="a16 a24" order="1"/> | |
| 63 | <bond atomRefs2="a19 a25" order="1"/> | |
| 64 | <bond atomRefs2="a19 a26" order="1"/> | |
| 65 | <bond atomRefs2="a19 a27" order="1"/> | |
| 66 | </bondArray> | |
| 67 | <propertyList> | |
| 68 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.2279</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 72 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.1357652</scalar> | |
| 73 | </property> | |
| 74 | <property dictRef="cml:mp" title="Melting point"> | |
| 75 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-98</scalar> | |
| 76 | </property> | |
| 77 | <property dictRef="cml:bp" title="Boiling point"> | |
| 78 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">142</scalar> | |
| 79 | </property> | |
| 80 | </propertyList> | |
| 81 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethoxyethane"> | |
| 7 | <formula concise=" C 4 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Ethoxyethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.905892" y3="0.029352" z3="1.574203"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.313413" y3="-0.026374" z3="0.652427"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.634387" y3="0.796686" z3="0.000587"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.575395" y3="-0.964082" z3="0.145097"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.832863" y3="0.049416" z3="0.974294"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.523660" y3="-0.782913" z3="1.637065"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.583963" y3="0.994001" z3="1.497214"/> | |
| 18 | <atom id="a8" elementType="O" x3="0.131928" y3="-0.023718" z3="-0.257878"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.277988" y3="0.035223" z3="-0.103922"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.624930" y3="-0.797230" z3="0.539743"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.565937" y3="0.979635" z3="0.398884"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.884121" y3="-0.054895" z3="-1.491630"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.553651" y3="0.768544" z3="-2.138229"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.616048" y3="-0.992338" z3="-1.996271"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.978822" y3="-0.011307" z3="-1.431586"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a2 a4" order="1"/> | |
| 31 | <bond atomRefs2="a2 a5" order="1"/> | |
| 32 | <bond atomRefs2="a5 a6" order="1"/> | |
| 33 | <bond atomRefs2="a5 a7" order="1"/> | |
| 34 | <bond atomRefs2="a5 a8" order="1"/> | |
| 35 | <bond atomRefs2="a8 a9" order="1"/> | |
| 36 | <bond atomRefs2="a9 a10" order="1"/> | |
| 37 | <bond atomRefs2="a9 a11" order="1"/> | |
| 38 | <bond atomRefs2="a9 a12" order="1"/> | |
| 39 | <bond atomRefs2="a12 a13" order="1"/> | |
| 40 | <bond atomRefs2="a12 a14" order="1"/> | |
| 41 | <bond atomRefs2="a12 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">74.1216</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">74.0731649</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-116</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">35</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-propan-2-yloxypropane"> | |
| 7 | <formula concise=" C 6 H 14 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3"/> | |
| 9 | <name convention="IUPAC">2-Propane-2-yloxypropane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.328383" y3="0.278150" z3="2.052940"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.933408" y3="0.234124" z3="1.030167"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.477115" y3="0.977200" z3="0.431990"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.178593" y3="-0.756032" z3="0.623122"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.428476" y3="0.493611" z3="1.023563"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.090277" y3="-0.296636" z3="1.621398"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.115953" y3="1.864921" z3="1.615211"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.483325" y3="1.929925" z3="2.647269"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.588637" y3="2.674541" z3="1.043176"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.963646" y3="2.062014" z3="1.631561"/> | |
| 21 | <atom id="a11" elementType="O" x3="-0.082367" y3="0.513838" z3="-0.310679"/> | |
| 22 | <atom id="a12" elementType="C" x3="-0.383334" y3="-0.772455" z3="-0.855004"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.382533" y3="-1.517880" z3="-0.525089"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.771167" y3="-1.239890" z3="-0.421854"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.835751" y3="-1.373229" z3="0.666396"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.550735" y3="-0.522411" z3="-0.710084"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.017403" y3="-2.202231" z3="-0.888011"/> | |
| 28 | <atom id="a18" elementType="C" x3="-0.317618" y3="-0.614402" z3="-2.371223"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.043195" y3="0.124207" z3="-2.737408"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.677024" y3="-0.288491" z3="-2.701553"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.537953" y3="-1.568872" z3="-2.865890"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a4" order="1"/> | |
| 37 | <bond atomRefs2="a2 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a5 a7" order="1"/> | |
| 40 | <bond atomRefs2="a5 a11" order="1"/> | |
| 41 | <bond atomRefs2="a7 a8" order="1"/> | |
| 42 | <bond atomRefs2="a7 a9" order="1"/> | |
| 43 | <bond atomRefs2="a7 a10" order="1"/> | |
| 44 | <bond atomRefs2="a11 a12" order="1"/> | |
| 45 | <bond atomRefs2="a12 a13" order="1"/> | |
| 46 | <bond atomRefs2="a12 a14" order="1"/> | |
| 47 | <bond atomRefs2="a12 a18" order="1"/> | |
| 48 | <bond atomRefs2="a14 a15" order="1"/> | |
| 49 | <bond atomRefs2="a14 a16" order="1"/> | |
| 50 | <bond atomRefs2="a14 a17" order="1"/> | |
| 51 | <bond atomRefs2="a18 a19" order="1"/> | |
| 52 | <bond atomRefs2="a18 a20" order="1"/> | |
| 53 | <bond atomRefs2="a18 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1748</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.1044651</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-85</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:bp" title="Boiling point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">69</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methoxymethane"> | |
| 7 | <formula concise=" C 2 H 6 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H6O/c1-3-2/h1-2H3"/> | |
| 9 | <name convention="IUPAC">Methoxymethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.407615" y3="0.178091" z3="1.574760"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.040543" y3="0.050808" z3="0.553805"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.415167" y3="0.859936" z3="-0.084498"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.376652" y3="-0.911883" z3="0.150415"/> | |
| 15 | <atom id="a5" elementType="O" x3="-0.356495" y3="0.100525" z3="0.700182"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.065395" y3="-0.043728" z3="-0.504844"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.834472" y3="0.758978" z3="-1.215360"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.872928" y3="-1.012847" z3="-0.980486"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.110687" y3="0.020120" z3="-0.193973"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="1"/> | |
| 23 | <bond atomRefs2="a2 a3" order="1"/> | |
| 24 | <bond atomRefs2="a2 a4" order="1"/> | |
| 25 | <bond atomRefs2="a2 a5" order="1"/> | |
| 26 | <bond atomRefs2="a5 a6" order="1"/> | |
| 27 | <bond atomRefs2="a6 a7" order="1"/> | |
| 28 | <bond atomRefs2="a6 a8" order="1"/> | |
| 29 | <bond atomRefs2="a6 a9" order="1"/> | |
| 30 | </bondArray> | |
| 31 | <propertyList> | |
| 32 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 33 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">46.0684</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 36 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">46.0418648</scalar> | |
| 37 | </property> | |
| 38 | <property dictRef="cml:mp" title="Melting point"> | |
| 39 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-141</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:bp" title="Boiling point"> | |
| 42 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-25</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-propoxypropane"> | |
| 7 | <formula concise=" C 6 H 14 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">1-Propoxypropane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.886576" y3="0.258691" z3="2.373046"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.393680" y3="0.178150" z3="1.395930"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.727258" y3="1.030634" z3="0.789186"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.770618" y3="-0.733237" z3="0.912816"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.889405" y3="0.151360" z3="1.543856"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.584820" y3="-0.696565" z3="2.188828"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.541475" y3="1.062960" z3="2.068934"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.218695" y3="0.041537" z3="0.177133"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.491496" y3="0.897801" z3="-0.471568"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.533732" y3="-0.881670" z3="-0.349018"/> | |
| 21 | <atom id="a11" elementType="O" x3="-0.182786" y3="0.023757" z3="0.401336"/> | |
| 22 | <atom id="a12" elementType="C" x3="-0.936149" y3="-0.077228" z3="-0.797337"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.707736" y3="0.776761" z3="-1.465886"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.664386" y3="-1.002682" z3="-1.343289"/> | |
| 25 | <atom id="a15" elementType="C" x3="-2.410074" y3="-0.085990" z3="-0.400543"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.615811" y3="-0.928567" z3="0.289014"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.658654" y3="0.831014" z3="0.169619"/> | |
| 28 | <atom id="a18" elementType="C" x3="-3.288699" y3="-0.190727" z3="-1.626250"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.131275" y3="0.652168" z3="-2.312463"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.090706" y3="-1.111872" z3="-2.190515"/> | |
| 31 | <atom id="a21" elementType="H" x3="-4.351477" y3="-0.196294" z3="-1.352829"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a4" order="1"/> | |
| 37 | <bond atomRefs2="a2 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a5 a7" order="1"/> | |
| 40 | <bond atomRefs2="a5 a8" order="1"/> | |
| 41 | <bond atomRefs2="a8 a9" order="1"/> | |
| 42 | <bond atomRefs2="a8 a10" order="1"/> | |
| 43 | <bond atomRefs2="a8 a11" order="1"/> | |
| 44 | <bond atomRefs2="a11 a12" order="1"/> | |
| 45 | <bond atomRefs2="a12 a13" order="1"/> | |
| 46 | <bond atomRefs2="a12 a14" order="1"/> | |
| 47 | <bond atomRefs2="a12 a15" order="1"/> | |
| 48 | <bond atomRefs2="a15 a16" order="1"/> | |
| 49 | <bond atomRefs2="a15 a17" order="1"/> | |
| 50 | <bond atomRefs2="a15 a18" order="1"/> | |
| 51 | <bond atomRefs2="a18 a19" order="1"/> | |
| 52 | <bond atomRefs2="a18 a20" order="1"/> | |
| 53 | <bond atomRefs2="a18 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1748</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.1044651</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-123</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:bp" title="Boiling point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">89</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methoxyethane"> | |
| 7 | <formula concise=" C 3 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H8O/c1-3-4-2/h3H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Methoxyethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.353931" y3="0.107911" z3="1.136286"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.780182" y3="0.060849" z3="0.202248"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.056356" y3="0.934958" z3="-0.401919"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.110595" y3="-0.831018" z3="-0.346137"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.293709" y3="0.024396" z3="0.499739"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.027826" y3="-0.857806" z3="1.114525"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.026822" y3="0.923934" z3="1.061033"/> | |
| 18 | <atom id="a8" elementType="O" x3="-0.385789" y3="-0.033894" z3="-0.749285"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.782163" y3="-0.073852" z3="-0.628194"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.124458" y3="-0.963080" z3="-0.084892"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.180258" y3="0.822966" z3="-0.137954"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.123108" y3="-0.115365" z3="-1.665449"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a2 a4" order="1"/> | |
| 28 | <bond atomRefs2="a2 a5" order="1"/> | |
| 29 | <bond atomRefs2="a5 a6" order="1"/> | |
| 30 | <bond atomRefs2="a5 a7" order="1"/> | |
| 31 | <bond atomRefs2="a5 a8" order="1"/> | |
| 32 | <bond atomRefs2="a8 a9" order="1"/> | |
| 33 | <bond atomRefs2="a9 a10" order="1"/> | |
| 34 | <bond atomRefs2="a9 a11" order="1"/> | |
| 35 | <bond atomRefs2="a9 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">60.0950</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">60.0575149</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_furan"> | |
| 7 | <formula concise=" C 4 H 4 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H4O/c1-2-4-5-3-1/h1-4H"/> | |
| 9 | <name convention="IUPAC">Furan</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="1.347098" y3="0.032605" z3="0.371968"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.846598" y3="0.121661" z3="-0.908869"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.588416" y3="0.227239" z3="-1.694145"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.524238" y3="0.053220" z3="-0.888622"/> | |
| 15 | <atom id="a5" elementType="H" x3="-1.205734" y3="0.094801" z3="-1.732791"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.902812" y3="-0.087711" z3="0.494679"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.918152" y3="-0.170360" z3="0.870317"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.265148" y3="-0.094764" z3="1.215885"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.503676" y3="-0.176690" z3="2.271579"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="1"/> | |
| 23 | <bond atomRefs2="a1 a8" order="1"/> | |
| 24 | <bond atomRefs2="a2 a3" order="1"/> | |
| 25 | <bond atomRefs2="a2 a4" order="2"/> | |
| 26 | <bond atomRefs2="a4 a5" order="1"/> | |
| 27 | <bond atomRefs2="a4 a6" order="1"/> | |
| 28 | <bond atomRefs2="a6 a7" order="1"/> | |
| 29 | <bond atomRefs2="a6 a8" order="2"/> | |
| 30 | <bond atomRefs2="a8 a9" order="1"/> | |
| 31 | </bondArray> | |
| 32 | <propertyList> | |
| 33 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">68.0740</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">68.0262147</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">31</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Ethers</title> | |
| 4 | <title xml:lang="de">Ether</title> | |
| 5 | <title xml:lang="es">Éters</title> | |
| 6 | <title xml:lang="fr">Ethers</title> | |
| 7 | <title xml:lang="nl">Ethers</title> | |
| 8 | <title xml:lang="tw">Ethers 醚類</title> | |
| 9 | <entry id="CS_1_4-dioxane"> | |
| 10 | <name xml:lang="en">1,4-Dioxane</name> | |
| 11 | <name xml:lang="fr">1,4-Dioxane</name> | |
| 12 | <name xml:lang="tw">1,4-Dioxane 1,4-二氧六環/二氧陸圜/二氧化二伸乙基</name> | |
| 13 | <filename>1_4-dioxane</filename> | |
| 14 | <authors>Jerome Pansanel</authors> | |
| 15 | <date>2006-05-10</date> | |
| 16 | </entry> | |
| 17 | <entry id="CS_1-propoxypropane"> | |
| 18 | <name xml:lang="en">Dipropylether</name> | |
| 19 | <name xml:lang="fr">Dipropyléther</name> | |
| 20 | <name xml:lang="tw">Dipropylether 二丙醚</name> | |
| 21 | <filename>dipropylether</filename> | |
| 22 | <synonym xml:lang="en">1-Propoxypropane</synonym> | |
| 23 | <synonym xml:lang="en">n-Propylether</synonym> | |
| 24 | <synonym xml:lang="fr">1-Propoxypropane</synonym> | |
| 25 | <synonym xml:lang="fr">n-Propyléther</synonym> | |
| 26 | <synonym xml:lang="tw">1-Propoxypropane 1-丙氧丙烷/二丙醚</synonym> | |
| 27 | <synonym xml:lang="tw">n-Propylether 正-二丙醚</synonym> | |
| 28 | <authors>Jerome Pansanel</authors> | |
| 29 | <date>2006-05-10</date> | |
| 30 | </entry> | |
| 31 | <entry id="CS_2-methyl-2-tert-butoxypropane"> | |
| 32 | <name xml:lang="en">Di-tert-butylether</name> | |
| 33 | <name xml:lang="fr">Di-tert-butyléther</name> | |
| 34 | <name xml:lang="tw">Di-tert-butylether 二-第三丁醚</name> | |
| 35 | <filename>di-tert-butylether</filename> | |
| 36 | <synonym xml:lang="en">2-Methyl-2-tert-butoxypropane</synonym> | |
| 37 | <synonym xml:lang="fr">2-Méthyl-2-tert-butoxypropane</synonym> | |
| 38 | <synonym xml:lang="tw">2-Methyl-2-tert-butoxypropane 2-甲基-2-第三丁基醚</synonym> | |
| 39 | ||
| 40 | <authors>Jerome Pansanel</authors> | |
| 41 | <date>2006-05-10</date> | |
| 42 | </entry> | |
| 43 | <entry id="CS_1-butoxybutane"> | |
| 44 | <name xml:lang="en">Dibutylether</name> | |
| 45 | <name xml:lang="fr">Dibutyléther</name> | |
| 46 | <name xml:lang="tw">Dibutylether 二丁醚</name> | |
| 47 | <filename>dibutylether</filename> | |
| 48 | <synonym xml:lang="en">1-Butoxybutane</synonym> | |
| 49 | <synonym xml:lang="fr">1-Butoxybutane</synonym> | |
| 50 | <synonym xml:lang="tw">1-Butoxybutane 1-丁基醚</synonym> | |
| 51 | <authors>Jerome Pansanel</authors> | |
| 52 | <date>2006-06-26</date> | |
| 53 | </entry> | |
| 54 | <entry id="CS_2-propan-2-yloxypropane"> | |
| 55 | <name xml:lang="en">Diisopropylether</name> | |
| 56 | <name xml:lang="fr">Diisopropyléther</name> | |
| 57 | <name xml:lang="tw">Diisopropylether 二異丙醚</name> | |
| 58 | <filename>diisopropylether</filename> | |
| 59 | <synonym xml:lang="en">2-Propan-2-yloxypropane</synonym> | |
| 60 | <synonym xml:lang="fr">2-Propan-2-yloxypropane</synonym> | |
| 61 | <synonym xml:lang="tw">2-Propan-2-yloxypropane 二異丙醚</synonym> | |
| 62 | <authors>Jerome Pansanel</authors> | |
| 63 | <date>2006-05-10</date> | |
| 64 | </entry> | |
| 65 | <entry id="CS_ethoxyethane"> | |
| 66 | <name xml:lang="en">Diethylether</name> | |
| 67 | <name xml:lang="fr">Diéthyléther</name> | |
| 68 | <name xml:lang="tw">Diethylether 二乙醚</name> | |
| 69 | <filename>diethylether</filename> | |
| 70 | <synonym xml:lang="en">Ethoxyethane</synonym> | |
| 71 | <synonym xml:lang="en">Ether</synonym> | |
| 72 | <synonym xml:lang="fr">Ethoxyéthane</synonym> | |
| 73 | <synonym xml:lang="fr">Ether</synonym> | |
| 74 | <synonym xml:lang="tw">Ethoxyethane 二乙醚</synonym> | |
| 75 | <synonym xml:lang="tw">Ether 醚</synonym> | |
| 76 | <authors>Jerome Pansanel</authors> | |
| 77 | <date>2006-05-10</date> | |
| 78 | </entry> | |
| 79 | <entry id="CS_furan"> | |
| 80 | <name xml:lang="en">Furan</name> | |
| 81 | <name xml:lang="fr">Furane</name> | |
| 82 | <name xml:lang="tw">Furan 呋喃</name> | |
| 83 | <filename>furan</filename> | |
| 84 | <authors>Jerome Pansanel</authors> | |
| 85 | <date>2006-05-10</date> | |
| 86 | </entry> | |
| 87 | <entry id="CS_methoxyethane"> | |
| 88 | <name xml:lang="en">Ethylmethylether</name> | |
| 89 | <name xml:lang="fr">Ethylméthyléther</name> | |
| 90 | <name xml:lang="tw">Ethylmethylether 甲乙醚</name> | |
| 91 | <filename>ethylmethylether</filename> | |
| 92 | <synonym xml:lang="en">Methoxyethane</synonym> | |
| 93 | <synonym xml:lang="fr">Méthoxyéthane</synonym> | |
| 94 | <synonym xml:lang="tw">Methoxyethane 甲乙醚</synonym> | |
| 95 | <authors>Jerome Pansanel</authors> | |
| 96 | <date>2006-05-10</date> | |
| 97 | </entry> | |
| 98 | <entry id="CS_methoxymethane"> | |
| 99 | <name xml:lang="en">Dimethylether</name> | |
| 100 | <name xml:lang="fr">Diméthyléther</name> | |
| 101 | <name xml:lang="tw">Dimethylether 二甲醚</name> | |
| 102 | <filename>dimethylether</filename> | |
| 103 | <synonym xml:lang="en">Methoxymethane</synonym> | |
| 104 | <synonym xml:lang="fr">Méthoxyméthane</synonym> | |
| 105 | <synonym xml:lang="tw">Methoxymethane 二甲醚</synonym> | |
| 106 | <authors>Jerome Pansanel</authors> | |
| 107 | <date>2006-05-10</date> | |
| 108 | </entry> | |
| 109 | <entry id="CS_oxacyclopentane"> | |
| 110 | <name xml:lang="en">Tetrahydrofuran</name> | |
| 111 | <name xml:lang="fr">Tétrahydrofurane</name> | |
| 112 | <name xml:lang="tw">Tetrahydrofuran 四氫呋喃 (縮寫為 THF)</name> | |
| 113 | <filename>tetrahydrofuran</filename> | |
| 114 | <synonym xml:lang="en">Oxacyclopentane</synonym> | |
| 115 | <synonym xml:lang="en">Oxolane</synonym> | |
| 116 | <synonym xml:lang="fr">Oxacyclopentane</synonym> | |
| 117 | <synonym xml:lang="fr">Oxolane</synonym> | |
| 118 | <synonym xml:lang="tw">Oxacyclopentane 四氫呋喃/氧雜環戊烷</synonym> | |
| 119 | <synonym xml:lang="tw">Oxolane 四氫呋喃/氧雜環戊烷</synonym> | |
| 120 | <authors>Jerome Pansanel</authors> | |
| 121 | <date>2006-05-10</date> | |
| 122 | </entry> | |
| 123 | <entry id="CS_2_3-dimethyloxepin"> | |
| 124 | <name xml:lang="en">2,3-Dimethyloxepin</name> | |
| 125 | <name xml:lang="fr">2,3-Diméthyloxépine</name> | |
| 126 | <name xml:lang="tw">2,3-Dimethyloxepin 暫譯為: 2,3-二甲基一氧柒圜/二甲基七員環醚</name> | |
| 127 | <filename>2_3-dimethyloxepin</filename> | |
| 128 | <authors>Jerome Pansanel</authors> | |
| 129 | <date>2006-07-13</date> | |
| 130 | </entry> | |
| 131 | <entry id="CS_2_7-dimethyloxepin"> | |
| 132 | <name xml:lang="en">2,7-Dimethyloxepin</name> | |
| 133 | <name xml:lang="fr">2,7-Diméthyloxépine</name> | |
| 134 | <name xml:lang="tw">2,7-Dimethyloxepin 暫譯為: 2,7-二甲基一氧柒圜/二甲基七員環醚</name> | |
| 135 | <filename>2_7-dimethyloxepin</filename> | |
| 136 | <authors>Jerome Pansanel</authors> | |
| 137 | <date>2006-07-13</date> | |
| 138 | </entry> | |
| 139 | <entry id="CS_oxepin"> | |
| 140 | <name xml:lang="en">Oxepin</name> | |
| 141 | <name xml:lang="fr">Oxépine</name> | |
| 142 | <name xml:lang="tw">Oxepin 暫譯為: 一氧柒圜/七員環醚</name> | |
| 143 | <filename>oxepin</filename> | |
| 144 | <authors>Jerome Pansanel</authors> | |
| 145 | <date>2006-07-31</date> | |
| 146 | </entry> | |
| 147 | <entry id="CS_R-2-ethoxybutane"> | |
| 148 | <name xml:lang="en">(R)-2-Ethoxybutane</name> | |
| 149 | <name xml:lang="fr">(R)-2-Ethoxybutane</name> | |
| 150 | <name xml:lang="tw">(R)-2-Ethoxybutane (R)-2-乙氧基丁烷</name> | |
| 151 | <filename>R-2-ethoxybutane</filename> | |
| 152 | <authors>Jerome Pansanel</authors> | |
| 153 | <date>2006-11-09</date> | |
| 154 | </entry> | |
| 155 | <entry id="CS_1_4_7_10_13_16-hexaoxacyclooctadecane"> | |
| 156 | <name xml:lang="en">1,4,7,10,13,16-Hexaoxacyclooctadecane</name> | |
| 157 | <name xml:lang="fr">1,4,7,10,13,16-Hexaoxacyclooctadécane</name> | |
| 158 | <name xml:lang="tw">1,4,7,10,13,16-Hexaoxacyclooctadecane 1,4,7,10,13,16-六氧環十八烷</name> | |
| 159 | <filename>1_4_7_10_13_16-hexaoxacyclooctadecane</filename> | |
| 160 | <synonym xml:lang="en">18-Crown-6 ether</synonym> | |
| 161 | <synonym xml:lang="fr">Ether 18-couronne-6</synonym> | |
| 162 | <synonym xml:lang="tw">18-Crown-6 ether 冠狀環醚 18-Crown-6 (18 員環, 6 個氧)</synonym> | |
| 163 | <authors>Jerome Pansanel</authors> | |
| 164 | <date>2006-11-22</date> | |
| 165 | </entry> | |
| 166 | <entry id="CS_2-2-hydroxyethoxy_ethanol"> | |
| 167 | <name xml:lang="en">2-(2-Hydroxyethoxy)ethanol</name> | |
| 168 | <name xml:lang="fr">2-(2-Hydroxyéthoxy)éthanol</name> | |
| 169 | <name xml:lang="tw">2-(2-Hydroxyethoxy)ethanol 2-(2-羥基乙氧基)乙醇</name> | |
| 170 | <filename>2-2-hydroxyethoxy_ethanol</filename> | |
| 171 | <synonym xml:lang="en">Diethylene glycol</synonym> | |
| 172 | <synonym xml:lang="fr">Diéthylène glycol</synonym> | |
| 173 | <synonym xml:lang="tw">Diethylene glycol 二乙二醇/二甘醇</synonym> | |
| 174 | <authors>Jerome Pansanel</authors> | |
| 175 | <date>2006-11-22</date> | |
| 176 | </entry> | |
| 177 | <entry id="CS_tetrahydropyran"> | |
| 178 | <name xml:lang="en">Tetrahydropyran</name> | |
| 179 | <name xml:lang="fr">Tétrahydropyrane</name> | |
| 180 | <name xml:lang="tw">Tetrahydropyran 四氫吡喃</name> | |
| 181 | <filename>tetrahydropyran</filename> | |
| 182 | <synonym xml:lang="en">Oxane</synonym> | |
| 183 | <synonym xml:lang="en">Oxacyclohexane</synonym> | |
| 184 | <synonym xml:lang="fr">Oxane</synonym> | |
| 185 | <synonym xml:lang="fr">Oxacyclohexane</synonym> | |
| 186 | <synonym xml:lang="tw">Oxane 暫譯: 氧烷</synonym> | |
| 187 | <synonym xml:lang="tw">Oxacyclohexane 暫譯: 氧環己烷</synonym> | |
| 188 | <authors>Jerome Pansanel</authors> | |
| 189 | <date>2009-07-06</date> | |
| 190 | </entry> | |
| 191 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_oxepin"> | |
| 7 | <formula concise=" C 6 H 6 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6O/c1-2-4-6-7-5-3-1/h1-6H"/> | |
| 9 | <name convention="IUPAC">Oxepin</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="0.729817" y3="1.654168" z3="0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.573403" y3="0.575306" z3="0.000000"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.353779" y3="-0.742982" z3="0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.090519" y3="-1.450876" z3="0.000000"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.132671" y3="-0.911316" z3="0.000000"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.461387" y3="0.499005" z3="0.000000"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.635733" y3="1.549985" z3="0.000000"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.573947" y3="1.024402" z3="0.000000"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.242805" y3="-1.386389" z3="0.000000"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.182935" y3="-2.544640" z3="0.000000"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.002817" y3="-1.580363" z3="0.000000"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.535920" y3="0.722038" z3="0.000000"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.978676" y3="2.591663" z3="0.000000"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="2"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a4 a5" order="2"/> | |
| 30 | <bond atomRefs2="a5 a6" order="1"/> | |
| 31 | <bond atomRefs2="a6 a7" order="2"/> | |
| 32 | <bond atomRefs2="a7 a1" order="1"/> | |
| 33 | <bond atomRefs2="a2 a8" order="1"/> | |
| 34 | <bond atomRefs2="a3 a9" order="1"/> | |
| 35 | <bond atomRefs2="a4 a10" order="1"/> | |
| 36 | <bond atomRefs2="a5 a11" order="1"/> | |
| 37 | <bond atomRefs2="a6 a12" order="1"/> | |
| 38 | <bond atomRefs2="a7 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">94.1112</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">94.0418648</scalar> | |
| 46 | </property> | |
| 47 | </propertyList> | |
| 48 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_oxacyclopentane"> | |
| 7 | <formula concise=" C 4 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O/c1-2-4-5-3-1/h1-4H2"/> | |
| 9 | <name convention="IUPAC">Oxacyclopentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.033912" y3="1.093367" z3="-0.034874"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.325423" y3="0.275155" z3="0.023821"/> | |
| 13 | <atom id="a3" elementType="O" x3="-1.008047" y3="-1.101632" z3="-0.132041"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.391410" y3="-1.295860" z3="0.023852"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.092087" y3="0.062884" z3="-0.037524"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.043834" y3="1.785611" z3="0.822625"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.001137" y3="1.732164" z3="-0.935884"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.034742" y3="0.505130" z3="-0.787487"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.858789" y3="0.388409" z3="0.983748"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.682981" y3="-1.983560" z3="-0.786224"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.551787" y3="-1.815275" z3="0.984707"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.721213" y3="0.152290" z3="-0.941511"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.778738" y3="0.201317" z3="0.816793"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a4 a5" order="1"/> | |
| 30 | <bond atomRefs2="a5 a1" order="1"/> | |
| 31 | <bond atomRefs2="a1 a6" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a2 a8" order="1"/> | |
| 34 | <bond atomRefs2="a2 a9" order="1"/> | |
| 35 | <bond atomRefs2="a4 a10" order="1"/> | |
| 36 | <bond atomRefs2="a4 a11" order="1"/> | |
| 37 | <bond atomRefs2="a5 a12" order="1"/> | |
| 38 | <bond atomRefs2="a5 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">72.1057</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">72.0575149</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-108</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:bp" title="Boiling point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">65</scalar> | |
| 52 | </property> | |
| 53 | </propertyList> | |
| 54 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_tetrahydropyran"> | |
| 7 | <formula concise=" C 5 H 10 O "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O/c1-2-4-6-5-3-1/h1-5H2"/> | |
| 9 | <name convention="IUPAC">Oxane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.140874" y3="-0.349855" z3="-0.350404"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.870906" y3="1.036018" z3="0.214254"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.591471" y3="1.420208" z3="-0.001559"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.494213" y3="0.457909" z3="0.511489"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.286877" y3="-0.842972" z3="-0.007080"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.138528" y3="-1.347174" z3="0.208989"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.173755" y3="-0.667858" z3="-0.113800"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.077017" y3="-0.327800" z3="-1.456643"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.527293" y3="1.786882" z3="-0.263903"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.117581" y3="1.058421" z3="1.293858"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.874118" y3="2.327186" z3="0.557318"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.801755" y3="1.592248" z3="-1.074945"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.555591" y3="-0.862423" z3="-1.081045"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.031057" y3="-1.437274" z3="0.547714"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.328416" y3="-1.508222" z3="1.288288"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.260713" y3="-2.335295" z3="-0.272530"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="1"/> | |
| 34 | <bond atomRefs2="a6 a1" order="1"/> | |
| 35 | <bond atomRefs2="a1 a7" order="1"/> | |
| 36 | <bond atomRefs2="a1 a8" order="1"/> | |
| 37 | <bond atomRefs2="a2 a9" order="1"/> | |
| 38 | <bond atomRefs2="a2 a10" order="1"/> | |
| 39 | <bond atomRefs2="a3 a11" order="1"/> | |
| 40 | <bond atomRefs2="a3 a12" order="1"/> | |
| 41 | <bond atomRefs2="a5 a13" order="1"/> | |
| 42 | <bond atomRefs2="a5 a14" order="1"/> | |
| 43 | <bond atomRefs2="a6 a15" order="1"/> | |
| 44 | <bond atomRefs2="a6 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1323</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.0731649</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">-48</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:bp" title="Boiling point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">88</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_5Z_8Z_11Z_14Z_17Z-icosa-5_8_11_14_17-pentaenoic_acid"> | |
| 7 | <formula concise=" C 20 H 30 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-"/> | |
| 9 | <name convention="IUPAC">(5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="9.657213" y3="-1.163184" z3="1.158808"/> | |
| 12 | <atom id="a2" elementType="C" x3="8.547737" y3="-1.147120" z3="0.130488"/> | |
| 13 | <atom id="a3" elementType="C" x3="8.056265" y3="0.233871" z3="-0.120664"/> | |
| 14 | <atom id="a4" elementType="C" x3="6.768950" y3="0.576838" z3="-0.195503"/> | |
| 15 | <atom id="a5" elementType="C" x3="5.635168" y3="-0.374601" z3="-0.042125"/> | |
| 16 | <atom id="a6" elementType="C" x3="4.598244" y3="0.174188" z3="0.873456"/> | |
| 17 | <atom id="a7" elementType="C" x3="3.303106" y3="0.281227" z3="0.572957"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.697336" y3="-0.127747" z3="-0.724320"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.951731" y3="1.011464" z3="-1.328473"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.622724" y3="1.127498" z3="-1.316366"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.297878" y3="0.132457" z3="-0.699022"/> | |
| 22 | <atom id="a12" elementType="C" x3="-0.798159" y3="0.633257" z3="0.611024"/> | |
| 23 | <atom id="a13" elementType="C" x3="-2.085782" y3="0.776325" z3="0.928268"/> | |
| 24 | <atom id="a14" elementType="C" x3="-4.120134" y3="1.633594" z3="-0.132591"/> | |
| 25 | <atom id="a15" elementType="C" x3="-5.430377" y3="1.625618" z3="0.117602"/> | |
| 26 | <atom id="a16" elementType="C" x3="-6.190516" y3="0.447880" z3="0.614740"/> | |
| 27 | <atom id="a17" elementType="C" x3="-7.381637" y3="0.152007" z3="-0.284969"/> | |
| 28 | <atom id="a18" elementType="C" x3="-8.179408" y3="-1.025773" z3="0.249959"/> | |
| 29 | <atom id="a19" elementType="C" x3="-9.371765" y3="-1.354256" z3="-0.608350"/> | |
| 30 | <atom id="a20" elementType="O" x3="-9.767097" y3="-0.842123" z3="-1.639604"/> | |
| 31 | <atom id="a21" elementType="O" x3="-10.120821" y3="-2.389655" z3="-0.152901"/> | |
| 32 | <atom id="a22" elementType="H" x3="10.511315" y3="-0.548117" z3="0.845461"/> | |
| 33 | <atom id="a23" elementType="H" x3="10.028949" y3="-2.182350" z3="1.324236"/> | |
| 34 | <atom id="a24" elementType="H" x3="9.315187" y3="-0.776406" z3="2.127391"/> | |
| 35 | <atom id="a25" elementType="H" x3="7.708244" y3="-1.803259" z3="0.456083"/> | |
| 36 | <atom id="a26" elementType="H" x3="8.905529" y3="-1.571840" z3="-0.828723"/> | |
| 37 | <atom id="a27" elementType="H" x3="8.833674" y3="0.996786" z3="-0.252172"/> | |
| 38 | <atom id="a28" elementType="H" x3="6.488317" y3="1.619446" z3="-0.386857"/> | |
| 39 | <atom id="a29" elementType="H" x3="5.991784" y3="-1.353435" z3="0.354311"/> | |
| 40 | <atom id="a30" elementType="H" x3="5.203699" y3="-0.590234" z3="-1.046938"/> | |
| 41 | <atom id="a31" elementType="H" x3="4.961773" y3="0.500152" z3="1.855468"/> | |
| 42 | <atom id="a32" elementType="H" x3="2.598144" y3="0.694766" z3="1.306021"/> | |
| 43 | <atom id="a33" elementType="H" x3="2.014477" y3="-0.990343" z3="-0.545602"/> | |
| 44 | <atom id="a34" elementType="H" x3="3.475909" y3="-0.486923" z3="-1.434353"/> | |
| 45 | <atom id="a35" elementType="H" x3="2.568091" y3="1.788389" z3="-1.795953"/> | |
| 46 | <atom id="a36" elementType="H" x3="0.141739" y3="2.000244" z3="-1.773393"/> | |
| 47 | <atom id="a37" elementType="H" x3="0.227956" y3="-0.836668" z3="-0.535585"/> | |
| 48 | <atom id="a38" elementType="H" x3="-1.140384" y3="-0.081828" z3="-1.394325"/> | |
| 49 | <atom id="a39" elementType="H" x3="-0.018046" y3="0.891656" z3="1.339137"/> | |
| 50 | <atom id="a40" elementType="H" x3="-3.634827" y3="2.554100" z3="-0.479347"/> | |
| 51 | <atom id="a41" elementType="H" x3="-6.022309" y3="2.536051" z3="-0.040229"/> | |
| 52 | <atom id="a42" elementType="H" x3="-6.529705" y3="0.657237" z3="1.649460"/> | |
| 53 | <atom id="a43" elementType="H" x3="-5.527506" y3="-0.444587" z3="0.688542"/> | |
| 54 | <atom id="a44" elementType="H" x3="-7.034876" y3="-0.057095" z3="-1.316233"/> | |
| 55 | <atom id="a45" elementType="H" x3="-8.030647" y3="1.046943" z3="-0.366307"/> | |
| 56 | <atom id="a46" elementType="H" x3="-8.528681" y3="-0.818608" z3="1.282451"/> | |
| 57 | <atom id="a47" elementType="H" x3="-7.536082" y3="-1.926496" z3="0.324696"/> | |
| 58 | <atom id="a48" elementType="H" x3="-10.853834" y3="-2.540823" z3="-0.741406"/> | |
| 59 | <atom id="a49" elementType="C" x3="-3.220254" y3="0.457650" z3="0.018964"/> | |
| 60 | <atom id="a50" elementType="H" x3="-2.367578" y3="1.151741" z3="1.919393"/> | |
| 61 | <atom id="a51" elementType="H" x3="-3.775174" y3="-0.420970" z3="0.420343"/> | |
| 62 | <atom id="a52" elementType="H" x3="-2.849792" y3="0.153058" z3="-0.986948"/> | |
| 63 | </atomArray> | |
| 64 | <bondArray> | |
| 65 | <bond atomRefs2="a1 a2" order="1"/> | |
| 66 | <bond atomRefs2="a1 a22" order="1"/> | |
| 67 | <bond atomRefs2="a1 a23" order="1"/> | |
| 68 | <bond atomRefs2="a1 a24" order="1"/> | |
| 69 | <bond atomRefs2="a2 a3" order="1"/> | |
| 70 | <bond atomRefs2="a2 a25" order="1"/> | |
| 71 | <bond atomRefs2="a2 a26" order="1"/> | |
| 72 | <bond atomRefs2="a3 a4" order="2"/> | |
| 73 | <bond atomRefs2="a3 a27" order="1"/> | |
| 74 | <bond atomRefs2="a4 a5" order="1"/> | |
| 75 | <bond atomRefs2="a4 a28" order="1"/> | |
| 76 | <bond atomRefs2="a5 a6" order="1"/> | |
| 77 | <bond atomRefs2="a5 a29" order="1"/> | |
| 78 | <bond atomRefs2="a5 a30" order="1"/> | |
| 79 | <bond atomRefs2="a6 a7" order="2"/> | |
| 80 | <bond atomRefs2="a6 a31" order="1"/> | |
| 81 | <bond atomRefs2="a7 a8" order="1"/> | |
| 82 | <bond atomRefs2="a7 a32" order="1"/> | |
| 83 | <bond atomRefs2="a8 a9" order="1"/> | |
| 84 | <bond atomRefs2="a8 a33" order="1"/> | |
| 85 | <bond atomRefs2="a8 a34" order="1"/> | |
| 86 | <bond atomRefs2="a9 a10" order="2"/> | |
| 87 | <bond atomRefs2="a9 a35" order="1"/> | |
| 88 | <bond atomRefs2="a10 a11" order="1"/> | |
| 89 | <bond atomRefs2="a10 a36" order="1"/> | |
| 90 | <bond atomRefs2="a11 a12" order="1"/> | |
| 91 | <bond atomRefs2="a11 a37" order="1"/> | |
| 92 | <bond atomRefs2="a11 a38" order="1"/> | |
| 93 | <bond atomRefs2="a12 a13" order="2"/> | |
| 94 | <bond atomRefs2="a12 a39" order="1"/> | |
| 95 | <bond atomRefs2="a13 a49" order="1"/> | |
| 96 | <bond atomRefs2="a13 a50" order="1"/> | |
| 97 | <bond atomRefs2="a14 a15" order="2"/> | |
| 98 | <bond atomRefs2="a14 a40" order="1"/> | |
| 99 | <bond atomRefs2="a49 a14" order="1"/> | |
| 100 | <bond atomRefs2="a15 a16" order="1"/> | |
| 101 | <bond atomRefs2="a15 a41" order="1"/> | |
| 102 | <bond atomRefs2="a16 a17" order="1"/> | |
| 103 | <bond atomRefs2="a16 a42" order="1"/> | |
| 104 | <bond atomRefs2="a16 a43" order="1"/> | |
| 105 | <bond atomRefs2="a17 a18" order="1"/> | |
| 106 | <bond atomRefs2="a17 a44" order="1"/> | |
| 107 | <bond atomRefs2="a17 a45" order="1"/> | |
| 108 | <bond atomRefs2="a18 a19" order="1"/> | |
| 109 | <bond atomRefs2="a18 a46" order="1"/> | |
| 110 | <bond atomRefs2="a18 a47" order="1"/> | |
| 111 | <bond atomRefs2="a19 a20" order="2"/> | |
| 112 | <bond atomRefs2="a19 a21" order="1"/> | |
| 113 | <bond atomRefs2="a21 a48" order="1"/> | |
| 114 | <bond atomRefs2="a49 a51" order="1"/> | |
| 115 | <bond atomRefs2="a49 a52" order="1"/> | |
| 116 | </bondArray> | |
| 117 | <propertyList> | |
| 118 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 119 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">302.4510</scalar> | |
| 120 | </property> | |
| 121 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 122 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">302.2245802</scalar> | |
| 123 | </property> | |
| 124 | </propertyList> | |
| 125 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_6Z_9Z_12Z-octadeca-6_9_12-trienoic_acid"> | |
| 7 | <formula concise=" C 18 H 30 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-"/> | |
| 9 | <name convention="IUPAC">(6Z,9Z,12Z)-Octadeca-6,9,12-trienoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.231759" y3="-1.531544" z3="0.702048"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.161240" y3="-1.447028" z3="1.493778"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.062660" y3="-0.660621" z3="1.177917"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.256626" y3="0.434051" z3="2.167715"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.371046" y3="0.630019" z3="2.874224"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.373493" y3="-0.826056" z3="-0.600263"/> | |
| 17 | <atom id="a7" elementType="C" x3="-3.581064" y3="-0.232060" z3="2.805478"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.087653" y3="-2.148688" z3="1.000928"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.144352" y3="-1.980000" z3="2.451942"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.943202" y3="-1.342508" z3="1.159661"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.996890" y3="-0.216905" z3="0.157720"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.401268" y3="1.108539" z3="2.296149"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.433905" y3="1.475963" z3="3.570325"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.867797" y3="-1.741586" z3="-1.663547"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.068053" y3="0.036762" z3="-0.471574"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.400389" y3="-0.386762" z3="-0.920728"/> | |
| 27 | <atom id="a17" elementType="C" x3="-4.817223" y3="0.590028" z3="2.473254"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.443341" y3="-1.044194" z3="2.055302"/> | |
| 29 | <atom id="a19" elementType="C" x3="2.807743" y3="-1.418251" z3="-2.554151"/> | |
| 30 | <atom id="a20" elementType="H" x3="1.402646" y3="-2.734160" z3="-1.690493"/> | |
| 31 | <atom id="a21" elementType="H" x3="3.113832" y3="-2.146794" z3="-3.315155"/> | |
| 32 | <atom id="a22" elementType="C" x3="3.494685" y3="-0.100576" z3="-2.608384"/> | |
| 33 | <atom id="a23" elementType="H" x3="3.053066" y3="0.494782" z3="-3.433127"/> | |
| 34 | <atom id="a24" elementType="C" x3="4.992469" y3="-0.262841" z3="-2.817099"/> | |
| 35 | <atom id="a25" elementType="H" x3="3.295145" y3="0.479632" z3="-1.677683"/> | |
| 36 | <atom id="a26" elementType="H" x3="5.187618" y3="-0.837575" z3="-3.744919"/> | |
| 37 | <atom id="a27" elementType="H" x3="5.423478" y3="-0.869279" z3="-1.995839"/> | |
| 38 | <atom id="a28" elementType="C" x3="5.686084" y3="1.088033" z3="-2.886966"/> | |
| 39 | <atom id="a29" elementType="H" x3="-3.707996" y3="-0.742440" z3="3.781524"/> | |
| 40 | <atom id="a30" elementType="C" x3="-6.066187" y3="-0.277054" z3="2.471646"/> | |
| 41 | <atom id="a31" elementType="H" x3="-4.690822" y3="1.077263" z3="1.485966"/> | |
| 42 | <atom id="a32" elementType="H" x3="-4.929905" y3="1.417993" z3="3.202207"/> | |
| 43 | <atom id="a33" elementType="C" x3="7.184683" y3="0.932280" z3="-3.089780"/> | |
| 44 | <atom id="a34" elementType="H" x3="5.488914" y3="1.664001" z3="-1.960283"/> | |
| 45 | <atom id="a35" elementType="H" x3="5.254725" y3="1.693410" z3="-3.709593"/> | |
| 46 | <atom id="a36" elementType="C" x3="-7.296638" y3="0.549670" z3="2.128795"/> | |
| 47 | <atom id="a37" elementType="H" x3="-6.195230" y3="-0.756804" z3="3.462383"/> | |
| 48 | <atom id="a38" elementType="H" x3="-5.950972" y3="-1.108836" z3="1.747824"/> | |
| 49 | <atom id="a39" elementType="C" x3="7.876642" y3="2.274922" z3="-3.158153"/> | |
| 50 | <atom id="a40" elementType="H" x3="7.381436" y3="0.357446" z3="-4.016615"/> | |
| 51 | <atom id="a41" elementType="H" x3="7.614870" y3="0.325869" z3="-2.267925"/> | |
| 52 | <atom id="a42" elementType="H" x3="-7.183061" y3="1.018345" z3="1.130519"/> | |
| 53 | <atom id="a43" elementType="H" x3="-7.409167" y3="1.387204" z3="2.847347"/> | |
| 54 | <atom id="a44" elementType="C" x3="-8.533224" y3="-0.311889" z3="2.110327"/> | |
| 55 | <atom id="a45" elementType="H" x3="8.958293" y3="2.158867" z3="-3.302539"/> | |
| 56 | <atom id="a46" elementType="H" x3="7.728685" y3="2.854320" z3="-2.237025"/> | |
| 57 | <atom id="a47" elementType="H" x3="7.497919" y3="2.883815" z3="-3.989896"/> | |
| 58 | <atom id="a48" elementType="O" x3="-8.805388" y3="-1.253229" z3="1.386892"/> | |
| 59 | <atom id="a49" elementType="O" x3="-9.477450" y3="0.014896" z3="3.024123"/> | |
| 60 | <atom id="a50" elementType="H" x3="-10.224403" y3="-0.570429" z3="2.945741"/> | |
| 61 | </atomArray> | |
| 62 | <bondArray> | |
| 63 | <bond atomRefs2="a1 a2" order="2"/> | |
| 64 | <bond atomRefs2="a2 a3" order="1"/> | |
| 65 | <bond atomRefs2="a3 a4" order="1"/> | |
| 66 | <bond atomRefs2="a4 a5" order="2"/> | |
| 67 | <bond atomRefs2="a1 a6" order="1"/> | |
| 68 | <bond atomRefs2="a5 a7" order="1"/> | |
| 69 | <bond atomRefs2="a1 a8" order="1"/> | |
| 70 | <bond atomRefs2="a2 a9" order="1"/> | |
| 71 | <bond atomRefs2="a3 a10" order="1"/> | |
| 72 | <bond atomRefs2="a3 a11" order="1"/> | |
| 73 | <bond atomRefs2="a4 a12" order="1"/> | |
| 74 | <bond atomRefs2="a5 a13" order="1"/> | |
| 75 | <bond atomRefs2="a6 a14" order="1"/> | |
| 76 | <bond atomRefs2="a6 a15" order="1"/> | |
| 77 | <bond atomRefs2="a6 a16" order="1"/> | |
| 78 | <bond atomRefs2="a7 a17" order="1"/> | |
| 79 | <bond atomRefs2="a7 a18" order="1"/> | |
| 80 | <bond atomRefs2="a14 a19" order="2"/> | |
| 81 | <bond atomRefs2="a14 a20" order="1"/> | |
| 82 | <bond atomRefs2="a19 a21" order="1"/> | |
| 83 | <bond atomRefs2="a19 a22" order="1"/> | |
| 84 | <bond atomRefs2="a22 a23" order="1"/> | |
| 85 | <bond atomRefs2="a22 a24" order="1"/> | |
| 86 | <bond atomRefs2="a22 a25" order="1"/> | |
| 87 | <bond atomRefs2="a24 a26" order="1"/> | |
| 88 | <bond atomRefs2="a24 a27" order="1"/> | |
| 89 | <bond atomRefs2="a24 a28" order="1"/> | |
| 90 | <bond atomRefs2="a7 a29" order="1"/> | |
| 91 | <bond atomRefs2="a17 a30" order="1"/> | |
| 92 | <bond atomRefs2="a17 a31" order="1"/> | |
| 93 | <bond atomRefs2="a17 a32" order="1"/> | |
| 94 | <bond atomRefs2="a28 a33" order="1"/> | |
| 95 | <bond atomRefs2="a28 a34" order="1"/> | |
| 96 | <bond atomRefs2="a28 a35" order="1"/> | |
| 97 | <bond atomRefs2="a30 a36" order="1"/> | |
| 98 | <bond atomRefs2="a30 a37" order="1"/> | |
| 99 | <bond atomRefs2="a30 a38" order="1"/> | |
| 100 | <bond atomRefs2="a33 a39" order="1"/> | |
| 101 | <bond atomRefs2="a33 a40" order="1"/> | |
| 102 | <bond atomRefs2="a33 a41" order="1"/> | |
| 103 | <bond atomRefs2="a36 a42" order="1"/> | |
| 104 | <bond atomRefs2="a36 a43" order="1"/> | |
| 105 | <bond atomRefs2="a36 a44" order="1"/> | |
| 106 | <bond atomRefs2="a39 a45" order="1"/> | |
| 107 | <bond atomRefs2="a39 a46" order="1"/> | |
| 108 | <bond atomRefs2="a39 a47" order="1"/> | |
| 109 | <bond atomRefs2="a44 a48" order="2"/> | |
| 110 | <bond atomRefs2="a44 a49" order="1"/> | |
| 111 | <bond atomRefs2="a49 a50" order="1"/> | |
| 112 | </bondArray> | |
| 113 | <propertyList> | |
| 114 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 115 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">278.4296</scalar> | |
| 116 | </property> | |
| 117 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 118 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">278.2245802</scalar> | |
| 119 | </property> | |
| 120 | </propertyList> | |
| 121 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "fatty_acids") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_5Z_8Z_11Z_14Z-icosa-5_8_11_14-tetraenoic_acid"> | |
| 7 | <formula concise=" C 20 H 32 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-"/> | |
| 9 | <name convention="IUPAC">(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.250636" y3="-2.727240" z3="2.016417"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.871655" y3="-2.735535" z3="2.737741"/> | |
| 13 | <atom id="a3" elementType="C" x3="-2.010256" y3="-1.797089" z3="2.541563"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.295511" y3="-1.038023" z3="3.789659"/> | |
| 15 | <atom id="a5" elementType="C" x3="-3.490238" y3="-0.967503" z3="4.379001"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.548790" y3="-1.756678" z3="0.928948"/> | |
| 17 | <atom id="a7" elementType="C" x3="-4.713668" y3="-1.663691" z3="3.898792"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.033415" y3="-3.469921" z3="2.212643"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.002808" y3="-3.473094" z3="3.538649"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.904519" y3="-2.374059" z3="2.212203"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.793870" y3="-1.074267" z3="1.721424"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.438714" y3="-0.508783" z3="4.224324"/> | |
| 23 | <atom id="a13" elementType="H" x3="-3.616525" y3="-0.366231" z3="5.288231"/> | |
| 24 | <atom id="a14" elementType="C" x3="0.928498" y3="-2.450286" z3="-0.331218"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.368461" y3="-1.076764" z3="1.260686"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.329417" y3="-1.099508" z3="0.730584"/> | |
| 27 | <atom id="a17" elementType="C" x3="-5.844323" y3="-0.673190" z3="3.662014"/> | |
| 28 | <atom id="a18" elementType="H" x3="-4.499666" y3="-2.236922" z3="2.967621"/> | |
| 29 | <atom id="a19" elementType="C" x3="1.889992" y3="-2.024222" z3="-1.153437"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.359710" y3="-3.356561" z3="-0.569842"/> | |
| 31 | <atom id="a21" elementType="H" x3="2.115285" y3="-2.578096" z3="-2.072444"/> | |
| 32 | <atom id="a22" elementType="C" x3="2.704656" y3="-0.803447" z3="-0.912096"/> | |
| 33 | <atom id="a23" elementType="H" x3="2.247842" y3="0.057023" z3="-1.455644"/> | |
| 34 | <atom id="a24" elementType="C" x3="4.118956" y3="-0.988779" z3="-1.333191"/> | |
| 35 | <atom id="a25" elementType="H" x3="2.675512" y3="-0.525830" z3="0.168155"/> | |
| 36 | <atom id="a26" elementType="H" x3="4.553845" y3="-1.974608" z3="-1.130267"/> | |
| 37 | <atom id="a27" elementType="C" x3="4.852509" y3="-0.038815" z3="-1.917508"/> | |
| 38 | <atom id="a28" elementType="H" x3="-5.012627" y3="-2.417392" z3="4.655032"/> | |
| 39 | <atom id="a29" elementType="C" x3="-7.105581" y3="-1.396106" z3="3.211701"/> | |
| 40 | <atom id="a30" elementType="H" x3="-5.538889" y3="0.071529" z3="2.900968"/> | |
| 41 | <atom id="a31" elementType="H" x3="-6.044025" y3="-0.095325" z3="4.586656"/> | |
| 42 | <atom id="a32" elementType="C" x3="4.354041" y3="1.327709" z3="-2.225119"/> | |
| 43 | <atom id="a33" elementType="H" x3="5.893986" y3="-0.243240" z3="-2.194746"/> | |
| 44 | <atom id="a34" elementType="H" x3="4.689593" y3="2.015373" z3="-1.422211"/> | |
| 45 | <atom id="a35" elementType="H" x3="3.239621" y3="1.347192" z3="-2.191553"/> | |
| 46 | <atom id="a36" elementType="C" x3="4.850380" y3="1.814169" z3="-3.577776"/> | |
| 47 | <atom id="a37" elementType="H" x3="5.958618" y3="1.795416" z3="-3.606233"/> | |
| 48 | <atom id="a38" elementType="C" x3="4.346560" y3="3.217623" z3="-3.873457"/> | |
| 49 | <atom id="a39" elementType="H" x3="4.520957" y3="1.116689" z3="-4.373282"/> | |
| 50 | <atom id="a40" elementType="H" x3="-6.908552" y3="-1.974686" z3="2.286481"/> | |
| 51 | <atom id="a41" elementType="C" x3="-8.228829" y3="-0.414236" z3="2.995282"/> | |
| 52 | <atom id="a42" elementType="H" x3="-7.420685" y3="-2.136143" z3="3.974370"/> | |
| 53 | <atom id="a43" elementType="C" x3="4.841163" y3="3.712488" z3="-5.223141"/> | |
| 54 | <atom id="a44" elementType="H" x3="4.672398" y3="3.913481" z3="-3.074045"/> | |
| 55 | <atom id="a45" elementType="H" x3="3.238249" y3="3.235699" z3="-3.848304"/> | |
| 56 | <atom id="a46" elementType="O" x3="-8.949812" y3="0.119474" z3="3.818770"/> | |
| 57 | <atom id="a47" elementType="O" x3="-8.469104" y3="-0.084735" z3="1.704174"/> | |
| 58 | <atom id="a48" elementType="H" x3="4.516113" y3="3.016219" z3="-6.021696"/> | |
| 59 | <atom id="a49" elementType="H" x3="5.948998" y3="3.695484" z3="-5.247648"/> | |
| 60 | <atom id="a50" elementType="C" x3="4.339493" y3="5.107886" z3="-5.518496"/> | |
| 61 | <atom id="a51" elementType="H" x3="-9.187512" y3="0.538259" z3="1.654738"/> | |
| 62 | <atom id="a52" elementType="H" x3="4.697396" y3="5.461966" z3="-6.493595"/> | |
| 63 | <atom id="a53" elementType="H" x3="4.678881" y3="5.828887" z3="-4.762797"/> | |
| 64 | <atom id="a54" elementType="H" x3="3.242234" y3="5.148429" z3="-5.537086"/> | |
| 65 | </atomArray> | |
| 66 | <bondArray> | |
| 67 | <bond atomRefs2="a1 a2" order="2"/> | |
| 68 | <bond atomRefs2="a2 a3" order="1"/> | |
| 69 | <bond atomRefs2="a3 a4" order="1"/> | |
| 70 | <bond atomRefs2="a4 a5" order="2"/> | |
| 71 | <bond atomRefs2="a1 a6" order="1"/> | |
| 72 | <bond atomRefs2="a5 a7" order="1"/> | |
| 73 | <bond atomRefs2="a1 a8" order="1"/> | |
| 74 | <bond atomRefs2="a2 a9" order="1"/> | |
| 75 | <bond atomRefs2="a3 a10" order="1"/> | |
| 76 | <bond atomRefs2="a3 a11" order="1"/> | |
| 77 | <bond atomRefs2="a4 a12" order="1"/> | |
| 78 | <bond atomRefs2="a5 a13" order="1"/> | |
| 79 | <bond atomRefs2="a6 a14" order="1"/> | |
| 80 | <bond atomRefs2="a6 a15" order="1"/> | |
| 81 | <bond atomRefs2="a6 a16" order="1"/> | |
| 82 | <bond atomRefs2="a7 a17" order="1"/> | |
| 83 | <bond atomRefs2="a7 a18" order="1"/> | |
| 84 | <bond atomRefs2="a14 a19" order="2"/> | |
| 85 | <bond atomRefs2="a14 a20" order="1"/> | |
| 86 | <bond atomRefs2="a19 a21" order="1"/> | |
| 87 | <bond atomRefs2="a19 a22" order="1"/> | |
| 88 | <bond atomRefs2="a22 a23" order="1"/> | |
| 89 | <bond atomRefs2="a22 a24" order="1"/> | |
| 90 | <bond atomRefs2="a22 a25" order="1"/> | |
| 91 | <bond atomRefs2="a24 a26" order="1"/> | |
| 92 | <bond atomRefs2="a24 a27" order="2"/> | |
| 93 | <bond atomRefs2="a7 a28" order="1"/> | |
| 94 | <bond atomRefs2="a17 a29" order="1"/> | |
| 95 | <bond atomRefs2="a17 a30" order="1"/> | |
| 96 | <bond atomRefs2="a17 a31" order="1"/> | |
| 97 | <bond atomRefs2="a27 a32" order="1"/> | |
| 98 | <bond atomRefs2="a27 a33" order="1"/> | |
| 99 | <bond atomRefs2="a32 a34" order="1"/> | |
| 100 | <bond atomRefs2="a32 a35" order="1"/> | |
| 101 | <bond atomRefs2="a32 a36" order="1"/> | |
| 102 | <bond atomRefs2="a36 a37" order="1"/> | |
| 103 | <bond atomRefs2="a36 a38" order="1"/> | |
| 104 | <bond atomRefs2="a36 a39" order="1"/> | |
| 105 | <bond atomRefs2="a29 a40" order="1"/> | |
| 106 | <bond atomRefs2="a29 a41" order="1"/> | |
| 107 | <bond atomRefs2="a29 a42" order="1"/> | |
| 108 | <bond atomRefs2="a38 a43" order="1"/> | |
| 109 | <bond atomRefs2="a38 a44" order="1"/> | |
| 110 | <bond atomRefs2="a38 a45" order="1"/> | |
| 111 | <bond atomRefs2="a41 a46" order="2"/> | |
| 112 | <bond atomRefs2="a41 a47" order="1"/> | |
| 113 | <bond atomRefs2="a43 a48" order="1"/> | |
| 114 | <bond atomRefs2="a43 a49" order="1"/> | |
| 115 | <bond atomRefs2="a43 a50" order="1"/> | |
| 116 | <bond atomRefs2="a51 a47" order="1"/> | |
| 117 | <bond atomRefs2="a50 a52" order="1"/> | |
| 118 | <bond atomRefs2="a50 a53" order="1"/> | |
| 119 | <bond atomRefs2="a50 a54" order="1"/> | |
| 120 | </bondArray> | |
| 121 | <propertyList> | |
| 122 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 123 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">304.4669</scalar> | |
| 124 | </property> | |
| 125 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 126 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">304.2402303</scalar> | |
| 127 | </property> | |
| 128 | <property dictRef="cml:mp" title="Melting point"> | |
| 129 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-49</scalar> | |
| 130 | </property> | |
| 131 | <property dictRef="cml:bp" title="Boiling point"> | |
| 132 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">170</scalar> | |
| 133 | </property> | |
| 134 | </propertyList> | |
| 135 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4Z_7Z_10Z_13Z_16Z_19Z-docosa-4_7_10_13_16_19-hexaenoic_acid"> | |
| 7 | <formula concise=" C 22 H 32 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-"/> | |
| 9 | <name convention="IUPAC">(4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="8.096111" y3="-0.750281" z3="0.193014"/> | |
| 12 | <atom id="a2" elementType="C" x3="6.901628" y3="-0.572248" z3="-0.676343"/> | |
| 13 | <atom id="a3" elementType="C" x3="6.384687" y3="0.821202" z3="-0.610551"/> | |
| 14 | <atom id="a4" elementType="C" x3="5.092657" y3="1.137496" z3="-0.504045"/> | |
| 15 | <atom id="a5" elementType="C" x3="3.988102" y3="0.142571" z3="-0.435895"/> | |
| 16 | <atom id="a6" elementType="C" x3="2.981360" y3="0.531395" z3="0.588718"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.673478" y3="0.653713" z3="0.356924"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.020524" y3="0.420368" z3="-0.960779"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.264908" y3="1.631487" z3="-1.385913"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.063855" y3="1.741291" z3="-1.343103"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.978653" y3="0.668479" z3="-0.862829"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.505691" y3="1.005837" z3="0.488264"/> | |
| 23 | <atom id="a13" elementType="C" x3="-3.799905" y3="1.084675" z3="0.801186"/> | |
| 24 | <atom id="a14" elementType="C" x3="-5.838481" y3="2.012474" z3="-0.188631"/> | |
| 25 | <atom id="a15" elementType="C" x3="-7.146007" y3="1.957198" z3="0.070008"/> | |
| 26 | <atom id="a16" elementType="C" x3="-7.876643" y3="0.723184" z3="0.465204"/> | |
| 27 | <atom id="a17" elementType="C" x3="-9.073343" y3="0.494765" z3="-0.447897"/> | |
| 28 | <atom id="a18" elementType="C" x3="-9.816297" y3="-0.756324" z3="-0.054710"/> | |
| 29 | <atom id="a19" elementType="C" x3="8.220752" y3="-1.699170" z3="1.122251"/> | |
| 30 | <atom id="a20" elementType="H" x3="6.098143" y3="-1.304127" z3="-0.406618"/> | |
| 31 | <atom id="a21" elementType="H" x3="7.182792" y3="-0.801869" z3="-1.724249"/> | |
| 32 | <atom id="a22" elementType="H" x3="7.141340" y3="1.614061" z3="-0.658102"/> | |
| 33 | <atom id="a23" elementType="H" x3="4.786056" y3="2.189654" z3="-0.466979"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.385656" y3="-0.871215" z3="-0.194815"/> | |
| 35 | <atom id="a25" elementType="H" x3="3.516461" y3="0.053958" z3="-1.441943"/> | |
| 36 | <atom id="a26" elementType="H" x3="3.380254" y3="0.720998" z3="1.592557"/> | |
| 37 | <atom id="a27" elementType="H" x3="0.993960" y3="0.945109" z3="1.168210"/> | |
| 38 | <atom id="a28" elementType="H" x3="0.338353" y3="-0.456672" z3="-0.873700"/> | |
| 39 | <atom id="a29" elementType="H" x3="1.771791" y3="0.156200" z3="-1.738803"/> | |
| 40 | <atom id="a30" elementType="H" x3="0.874837" y3="2.469073" z3="-1.744554"/> | |
| 41 | <atom id="a31" elementType="H" x3="-1.550023" y3="2.669154" z3="-1.666723"/> | |
| 42 | <atom id="a32" elementType="H" x3="-1.443101" y3="-0.307410" z3="-0.806643"/> | |
| 43 | <atom id="a33" elementType="H" x3="-2.807585" y3="0.527828" z3="-1.592603"/> | |
| 44 | <atom id="a34" elementType="H" x3="-1.740994" y3="1.194852" z3="1.252820"/> | |
| 45 | <atom id="a35" elementType="H" x3="-5.373104" y3="2.970783" z3="-0.450134"/> | |
| 46 | <atom id="a36" elementType="H" x3="-7.755096" y3="2.867729" z3="0.006374"/> | |
| 47 | <atom id="a37" elementType="H" x3="-8.208352" y3="0.829553" z3="1.517264"/> | |
| 48 | <atom id="a38" elementType="H" x3="-7.197481" y3="-0.160055" z3="0.446557"/> | |
| 49 | <atom id="a39" elementType="H" x3="-8.741466" y3="0.386673" z3="-1.499586"/> | |
| 50 | <atom id="a40" elementType="H" x3="-9.745439" y3="1.376983" z3="-0.430060"/> | |
| 51 | <atom id="a41" elementType="O" x3="-11.114998" y3="-0.573621" z3="0.281777"/> | |
| 52 | <atom id="a42" elementType="O" x3="-9.417529" y3="-1.906236" z3="-0.004543"/> | |
| 53 | <atom id="a43" elementType="C" x3="-4.916132" y3="0.844597" z3="-0.153728"/> | |
| 54 | <atom id="a44" elementType="H" x3="-4.101988" y3="1.337839" z3="1.824563"/> | |
| 55 | <atom id="a45" elementType="H" x3="-5.456101" y3="-0.084014" z3="0.142125"/> | |
| 56 | <atom id="a46" elementType="H" x3="-4.527240" y3="0.659568" z3="-1.181579"/> | |
| 57 | <atom id="a47" elementType="H" x3="-11.513703" y3="-1.407712" z3="0.509878"/> | |
| 58 | <atom id="a48" elementType="H" x3="8.911711" y3="-0.035023" z3="0.028688"/> | |
| 59 | <atom id="a49" elementType="C" x3="7.177503" y3="-2.705702" z3="1.456603"/> | |
| 60 | <atom id="a50" elementType="H" x3="9.147402" y3="-1.773148" z3="1.705182"/> | |
| 61 | <atom id="a51" elementType="H" x3="6.279187" y3="-2.569269" z3="0.812158"/> | |
| 62 | <atom id="a52" elementType="H" x3="6.832487" y3="-2.521553" z3="2.493525"/> | |
| 63 | <atom id="a53" elementType="C" x3="7.711280" y3="-4.115194" z3="1.322257"/> | |
| 64 | <atom id="a54" elementType="H" x3="8.584167" y3="-4.281594" z3="1.967391"/> | |
| 65 | <atom id="a55" elementType="H" x3="8.021262" y3="-4.332997" z3="0.292098"/> | |
| 66 | <atom id="a56" elementType="H" x3="6.950359" y3="-4.855319" z3="1.600457"/> | |
| 67 | </atomArray> | |
| 68 | <bondArray> | |
| 69 | <bond atomRefs2="a1 a2" order="1"/> | |
| 70 | <bond atomRefs2="a1 a19" order="2"/> | |
| 71 | <bond atomRefs2="a2 a3" order="1"/> | |
| 72 | <bond atomRefs2="a2 a20" order="1"/> | |
| 73 | <bond atomRefs2="a2 a21" order="1"/> | |
| 74 | <bond atomRefs2="a3 a4" order="2"/> | |
| 75 | <bond atomRefs2="a3 a22" order="1"/> | |
| 76 | <bond atomRefs2="a4 a5" order="1"/> | |
| 77 | <bond atomRefs2="a4 a23" order="1"/> | |
| 78 | <bond atomRefs2="a5 a6" order="1"/> | |
| 79 | <bond atomRefs2="a5 a24" order="1"/> | |
| 80 | <bond atomRefs2="a5 a25" order="1"/> | |
| 81 | <bond atomRefs2="a6 a7" order="2"/> | |
| 82 | <bond atomRefs2="a6 a26" order="1"/> | |
| 83 | <bond atomRefs2="a7 a8" order="1"/> | |
| 84 | <bond atomRefs2="a7 a27" order="1"/> | |
| 85 | <bond atomRefs2="a8 a9" order="1"/> | |
| 86 | <bond atomRefs2="a8 a28" order="1"/> | |
| 87 | <bond atomRefs2="a8 a29" order="1"/> | |
| 88 | <bond atomRefs2="a9 a10" order="2"/> | |
| 89 | <bond atomRefs2="a9 a30" order="1"/> | |
| 90 | <bond atomRefs2="a10 a11" order="1"/> | |
| 91 | <bond atomRefs2="a10 a31" order="1"/> | |
| 92 | <bond atomRefs2="a11 a12" order="1"/> | |
| 93 | <bond atomRefs2="a11 a32" order="1"/> | |
| 94 | <bond atomRefs2="a11 a33" order="1"/> | |
| 95 | <bond atomRefs2="a12 a13" order="2"/> | |
| 96 | <bond atomRefs2="a12 a34" order="1"/> | |
| 97 | <bond atomRefs2="a13 a43" order="1"/> | |
| 98 | <bond atomRefs2="a13 a44" order="1"/> | |
| 99 | <bond atomRefs2="a14 a15" order="2"/> | |
| 100 | <bond atomRefs2="a14 a35" order="1"/> | |
| 101 | <bond atomRefs2="a43 a14" order="1"/> | |
| 102 | <bond atomRefs2="a15 a16" order="1"/> | |
| 103 | <bond atomRefs2="a15 a36" order="1"/> | |
| 104 | <bond atomRefs2="a16 a17" order="1"/> | |
| 105 | <bond atomRefs2="a16 a37" order="1"/> | |
| 106 | <bond atomRefs2="a16 a38" order="1"/> | |
| 107 | <bond atomRefs2="a17 a18" order="1"/> | |
| 108 | <bond atomRefs2="a17 a39" order="1"/> | |
| 109 | <bond atomRefs2="a17 a40" order="1"/> | |
| 110 | <bond atomRefs2="a18 a41" order="1"/> | |
| 111 | <bond atomRefs2="a18 a42" order="2"/> | |
| 112 | <bond atomRefs2="a43 a45" order="1"/> | |
| 113 | <bond atomRefs2="a43 a46" order="1"/> | |
| 114 | <bond atomRefs2="a41 a47" order="1"/> | |
| 115 | <bond atomRefs2="a1 a48" order="1"/> | |
| 116 | <bond atomRefs2="a19 a49" order="1"/> | |
| 117 | <bond atomRefs2="a19 a50" order="1"/> | |
| 118 | <bond atomRefs2="a49 a51" order="1"/> | |
| 119 | <bond atomRefs2="a49 a52" order="1"/> | |
| 120 | <bond atomRefs2="a49 a53" order="1"/> | |
| 121 | <bond atomRefs2="a53 a54" order="1"/> | |
| 122 | <bond atomRefs2="a53 a55" order="1"/> | |
| 123 | <bond atomRefs2="a53 a56" order="1"/> | |
| 124 | </bondArray> | |
| 125 | <propertyList> | |
| 126 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 127 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">328.4883</scalar> | |
| 128 | </property> | |
| 129 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 130 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">328.2402303</scalar> | |
| 131 | </property> | |
| 132 | </propertyList> | |
| 133 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_decanoic_acid"> | |
| 7 | <formula concise=" C 10 H 20 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)"/> | |
| 9 | <name convention="IUPAC">Decanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.272924" y3="-0.494543" z3="-0.433251"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.213568" y3="-1.823554" z3="0.302207"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.773968" y3="-2.948624" z3="-0.553612"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.711955" y3="-4.273835" z3="0.187771"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.254721" y3="-5.417624" z3="-0.626648"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.718473" y3="-5.434597" z3="-1.752345"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.217661" y3="-6.619735" z3="0.001034"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.319479" y3="-0.267930" z3="-0.721098"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.288372" y3="-0.564391" z3="-1.386967"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.287412" y3="0.633654" z3="0.417797"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.776294" y3="-1.754144" z3="1.255130"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.832828" y3="-2.050179" z3="0.590754"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.212165" y3="-3.018407" z3="-1.506706"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.819981" y3="-2.722523" z3="-0.842746"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.280441" y3="-4.211622" z3="1.138447"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.333604" y3="-4.506562" z3="0.476734"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.574417" y3="-7.292855" z3="-0.570085"/> | |
| 28 | <atom id="a18" elementType="C" x3="0.228494" y3="1.961344" z3="-0.320116"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.333570" y3="0.406933" z3="0.706812"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.274910" y3="0.704739" z3="1.370736"/> | |
| 31 | <atom id="a21" elementType="C" x3="0.787875" y3="3.091690" z3="0.528337"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.817868" y3="2.187331" z3="-0.609035"/> | |
| 33 | <atom id="a23" elementType="H" x3="0.790426" y3="1.889747" z3="-1.273290"/> | |
| 34 | <atom id="a24" elementType="C" x3="0.730881" y3="4.419216" z3="-0.210594"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.833753" y3="2.866187" z3="0.819041"/> | |
| 36 | <atom id="a26" elementType="H" x3="0.224912" y3="3.165547" z3="1.480606"/> | |
| 37 | <atom id="a27" elementType="C" x3="1.286176" y3="5.545921" z3="0.630996"/> | |
| 38 | <atom id="a28" elementType="H" x3="-0.314762" y3="4.643845" z3="-0.501157"/> | |
| 39 | <atom id="a29" elementType="H" x3="1.293513" y3="4.344948" z3="-1.162533"/> | |
| 40 | <atom id="a30" elementType="H" x3="2.334282" y3="5.367656" z3="0.906097"/> | |
| 41 | <atom id="a31" elementType="H" x3="0.721257" y3="5.670629" z3="1.564423"/> | |
| 42 | <atom id="a32" elementType="H" x3="1.246232" y3="6.501736" z3="0.093261"/> | |
| 43 | </atomArray> | |
| 44 | <bondArray> | |
| 45 | <bond atomRefs2="a1 a2" order="1"/> | |
| 46 | <bond atomRefs2="a1 a8" order="1"/> | |
| 47 | <bond atomRefs2="a1 a9" order="1"/> | |
| 48 | <bond atomRefs2="a1 a10" order="1"/> | |
| 49 | <bond atomRefs2="a2 a3" order="1"/> | |
| 50 | <bond atomRefs2="a2 a11" order="1"/> | |
| 51 | <bond atomRefs2="a2 a12" order="1"/> | |
| 52 | <bond atomRefs2="a3 a4" order="1"/> | |
| 53 | <bond atomRefs2="a3 a13" order="1"/> | |
| 54 | <bond atomRefs2="a3 a14" order="1"/> | |
| 55 | <bond atomRefs2="a4 a5" order="1"/> | |
| 56 | <bond atomRefs2="a4 a15" order="1"/> | |
| 57 | <bond atomRefs2="a4 a16" order="1"/> | |
| 58 | <bond atomRefs2="a5 a6" order="2"/> | |
| 59 | <bond atomRefs2="a5 a7" order="1"/> | |
| 60 | <bond atomRefs2="a7 a17" order="1"/> | |
| 61 | <bond atomRefs2="a10 a18" order="1"/> | |
| 62 | <bond atomRefs2="a10 a19" order="1"/> | |
| 63 | <bond atomRefs2="a10 a20" order="1"/> | |
| 64 | <bond atomRefs2="a18 a21" order="1"/> | |
| 65 | <bond atomRefs2="a18 a22" order="1"/> | |
| 66 | <bond atomRefs2="a18 a23" order="1"/> | |
| 67 | <bond atomRefs2="a21 a24" order="1"/> | |
| 68 | <bond atomRefs2="a21 a25" order="1"/> | |
| 69 | <bond atomRefs2="a21 a26" order="1"/> | |
| 70 | <bond atomRefs2="a24 a27" order="1"/> | |
| 71 | <bond atomRefs2="a24 a28" order="1"/> | |
| 72 | <bond atomRefs2="a24 a29" order="1"/> | |
| 73 | <bond atomRefs2="a27 a30" order="1"/> | |
| 74 | <bond atomRefs2="a27 a31" order="1"/> | |
| 75 | <bond atomRefs2="a27 a32" order="1"/> | |
| 76 | </bondArray> | |
| 77 | <propertyList> | |
| 78 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 79 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">172.2646</scalar> | |
| 80 | </property> | |
| 81 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 82 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">172.1463299</scalar> | |
| 83 | </property> | |
| 84 | <property dictRef="cml:mp" title="Melting point"> | |
| 85 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">31</scalar> | |
| 86 | </property> | |
| 87 | <property dictRef="cml:bp" title="Boiling point"> | |
| 88 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">269</scalar> | |
| 89 | </property> | |
| 90 | </propertyList> | |
| 91 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_heptanoic_acid"> | |
| 7 | <formula concise=" C 7 H 14 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)"/> | |
| 9 | <name convention="IUPAC">Heptanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.048740" y3="1.374367" z3="-0.251333"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.250794" y3="0.036249" z3="0.440736"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.358647" y3="-1.097086" z3="-0.369382"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.153127" y3="-2.431328" z3="0.328634"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.740930" y3="-3.583547" z3="-0.441523"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.335156" y3="-3.601173" z3="-1.504159"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.578401" y3="-4.793858" z3="0.149482"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.032897" y3="1.559764" z3="-0.409606"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.496099" y3="1.348115" z3="-1.265516"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.656619" y3="2.512143" z3="0.553422"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.197765" y3="0.063038" z3="1.454474"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.332640" y3="-0.148445" z3="0.599143"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.088866" y3="-1.124248" z3="-1.383217"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.440120" y3="-0.912880" z3="-0.528574"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.606034" y3="-2.411310" z3="1.341173"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.928276" y3="-2.622535" z3="0.486053"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.972583" y3="-5.471683" z3="-0.390721"/> | |
| 28 | <atom id="a18" elementType="C" x3="0.456645" y3="3.843554" z3="-0.134797"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.737675" y3="2.326407" z3="0.711928"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.208392" y3="2.538737" z3="1.566674"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.897755" y3="4.663014" z3="0.446870"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.608694" y3="4.073360" z3="-0.270252"/> | |
| 33 | <atom id="a23" elementType="H" x3="0.921851" y3="3.859347" z3="-1.129510"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="1"/> | |
| 37 | <bond atomRefs2="a1 a8" order="1"/> | |
| 38 | <bond atomRefs2="a1 a9" order="1"/> | |
| 39 | <bond atomRefs2="a1 a10" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a2 a11" order="1"/> | |
| 42 | <bond atomRefs2="a2 a12" order="1"/> | |
| 43 | <bond atomRefs2="a3 a4" order="1"/> | |
| 44 | <bond atomRefs2="a3 a13" order="1"/> | |
| 45 | <bond atomRefs2="a3 a14" order="1"/> | |
| 46 | <bond atomRefs2="a4 a5" order="1"/> | |
| 47 | <bond atomRefs2="a4 a15" order="1"/> | |
| 48 | <bond atomRefs2="a4 a16" order="1"/> | |
| 49 | <bond atomRefs2="a5 a6" order="2"/> | |
| 50 | <bond atomRefs2="a5 a7" order="1"/> | |
| 51 | <bond atomRefs2="a7 a17" order="1"/> | |
| 52 | <bond atomRefs2="a10 a18" order="1"/> | |
| 53 | <bond atomRefs2="a10 a19" order="1"/> | |
| 54 | <bond atomRefs2="a10 a20" order="1"/> | |
| 55 | <bond atomRefs2="a18 a21" order="1"/> | |
| 56 | <bond atomRefs2="a18 a22" order="1"/> | |
| 57 | <bond atomRefs2="a18 a23" order="1"/> | |
| 58 | </bondArray> | |
| 59 | <propertyList> | |
| 60 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.1849</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.0993797</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:mp" title="Melting point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-10</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:bp" title="Boiling point"> | |
| 70 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">223</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hexanoic_acid"> | |
| 7 | <formula concise=" C 6 H 12 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)"/> | |
| 9 | <name convention="IUPAC">Hexanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.088213" y3="2.019931" z3="-0.314289"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.310277" y3="0.683923" z3="0.376598"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.305116" y3="-0.456526" z3="-0.418700"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.077216" y3="-1.786464" z3="0.280631"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.669891" y3="-2.946326" z3="-0.473923"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.283090" y3="-2.973388" z3="-1.525486"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.487145" y3="-4.152606" z3="0.119417"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.997075" y3="2.195717" z3="-0.454223"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.518204" y3="1.992019" z3="-1.335401"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.698856" y3="3.157209" z3="0.473099"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.120402" y3="0.711669" z3="1.397983"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.396019" y3="0.507904" z3="0.516882"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.124692" y3="-0.484185" z3="-1.440123"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.390560" y3="-0.280807" z3="-0.559167"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.511966" y3="-1.765639" z3="1.301093"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.008250" y3="-1.968937" z3="0.419430"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.885522" y3="-4.836264" z3="-0.410149"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.539058" y3="4.119631" z3="-0.029380"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.782249" y3="3.028109" z3="0.598004"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.262165" y3="3.235032" z3="1.477704"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a1 a8" order="1"/> | |
| 35 | <bond atomRefs2="a1 a9" order="1"/> | |
| 36 | <bond atomRefs2="a1 a10" order="1"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a2 a11" order="1"/> | |
| 39 | <bond atomRefs2="a2 a12" order="1"/> | |
| 40 | <bond atomRefs2="a3 a4" order="1"/> | |
| 41 | <bond atomRefs2="a3 a13" order="1"/> | |
| 42 | <bond atomRefs2="a3 a14" order="1"/> | |
| 43 | <bond atomRefs2="a4 a5" order="1"/> | |
| 44 | <bond atomRefs2="a4 a15" order="1"/> | |
| 45 | <bond atomRefs2="a4 a16" order="1"/> | |
| 46 | <bond atomRefs2="a5 a6" order="2"/> | |
| 47 | <bond atomRefs2="a5 a7" order="1"/> | |
| 48 | <bond atomRefs2="a7 a17" order="1"/> | |
| 49 | <bond atomRefs2="a10 a18" order="1"/> | |
| 50 | <bond atomRefs2="a10 a19" order="1"/> | |
| 51 | <bond atomRefs2="a10 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.1583</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.0837296</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:mp" title="Melting point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-4</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:bp" title="Boiling point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">202</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Fatty acids</title> | |
| 4 | <title xml:lang="de">Fettsäuren</title> | |
| 5 | <title xml:lang="es">Ácidos grasos</title> | |
| 6 | <title xml:lang="fr">Acides gras</title> | |
| 7 | <title xml:lang="nl">Vetzuren</title> | |
| 8 | <title xml:lang="tw">Fatty acids 脂肪酸</title> | |
| 9 | <entry id="CS_4Z_7Z_10Z_13Z_16Z_19Z-docosa-4_7_10_13_16_19-hexaenoic_acid"> | |
| 10 | <name xml:lang="en">Cervonic acid</name> | |
| 11 | <name xml:lang="fr">Acide cervonique</name> | |
| 12 | <name xml:lang="tw">Cervonic acid 二十二碳六烯酸 (22:6)</name> | |
| 13 | <filename>cervonic_acid</filename> | |
| 14 | <synonym xml:lang="en">(4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoic acid</synonym> | |
| 15 | <synonym xml:lang="fr">Acide (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoïque</synonym> | |
| 16 | <synonym xml:lang="tw">(4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoic acid (4Z,7Z,10Z,13Z,16Z,19Z)-二十二碳-4,7,10,13,16,19-六烯酸 (22:6)</synonym> | |
| 17 | <authors>Jerome Pansanel</authors> | |
| 18 | <date>2006-05-10</date> | |
| 19 | </entry> | |
| 20 | <entry id="CS_5Z_8Z_11Z_14Z_17Z-icosa-5_8_11_14_17-pentaenoic_acid"> | |
| 21 | <name xml:lang="en">(5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenoic acid</name> | |
| 22 | <name xml:lang="fr">Acide (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaènoïque</name> | |
| 23 | <name xml:lang="tw">(5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenoic acid 二十碳五烯酸 (20:5)</name> | |
| 24 | <filename>5Z_8Z_11Z_14Z_17Z-icosa-5_8_11_14_17-pentaenoic_acid</filename> | |
| 25 | <authors>Jerome Pansanel</authors> | |
| 26 | <date>2006-05-10</date> | |
| 27 | </entry> | |
| 28 | <entry id="CS_5Z_8Z_11Z_14Z-icosa-5_8_11_14-tetraenoic_acid"> | |
| 29 | <name xml:lang="en">Arachidonic acid</name> | |
| 30 | <name xml:lang="fr">Acide arachidonique</name> | |
| 31 | <name xml:lang="tw">Arachidonic acid 花生油酸/二十碳四烯酸 (20:4)</name> | |
| 32 | <filename>arachidonic_acid</filename> | |
| 33 | <synonym xml:lang="en">(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid</synonym> | |
| 34 | <synonym xml:lang="fr">Acide (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tétraènoïque</synonym> | |
| 35 | <synonym xml:lang="tw">(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid (5Z,8Z,11Z,14Z)-二十碳-5,8,11,14-四烯酸 (20:4)</synonym> | |
| 36 | <authors>Jerome Pansanel</authors> | |
| 37 | <date>2006-05-10</date> | |
| 38 | </entry> | |
| 39 | <entry id="CS_6Z_9Z_12Z-octadeca-6_9_12-trienoic_acid"> | |
| 40 | <name xml:lang="en">(6Z,9Z,12Z)-Octadeca-6,9,12-trienoic acid</name> | |
| 41 | <name xml:lang="fr">Acide (6Z,9Z,12Z)-octadeca-6,9,12-triènoïque</name> | |
| 42 | <name xml:lang="tw">(6Z,9Z,12Z)-Octadeca-6,9,12-trienoic acid 次亞麻油酸/十八碳三烯酸 (18:3)</name> | |
| 43 | <filename>6Z_9Z_12Z-octadeca-6_9_12-trienoic_acid</filename> | |
| 44 | <authors>Jerome Pansanel</authors> | |
| 45 | <date>2006-05-10</date> | |
| 46 | </entry> | |
| 47 | <entry id="CS_9Z_12Z_15Z-octadeca-9_12_15-trienoic_acid"> | |
| 48 | <name xml:lang="en">Linolenic acid</name> | |
| 49 | <name xml:lang="fr">Acide linolénique</name> | |
| 50 | <name xml:lang="tw">Linolenic acid 次亞麻油酸 (18:3)</name> | |
| 51 | <filename>linolenic_acid</filename> | |
| 52 | <synonym xml:lang="en">(9Z,12Z,15Z)-Octadeca-9,12,15-trienoic acid</synonym> | |
| 53 | <synonym xml:lang="fr">Acide (9Z,12Z,15Z)-octadéca-9,12,15-triènoïque</synonym> | |
| 54 | <synonym xml:lang="tw">(9Z,12Z,15Z)-Octadeca-9,12,15-trienoic acid (9Z,12Z,15Z)-十八碳-9,12,15-三烯酸 (18:3)</synonym> | |
| 55 | <synonym xml:lang="tw">蘇子油酸/十八碳三烯酸</synonym> | |
| 56 | <authors>Jerome Pansanel</authors> | |
| 57 | <date>2006-05-10</date> | |
| 58 | </entry> | |
| 59 | <entry id="CS_octadecanoic_acid"> | |
| 60 | <name xml:lang="en">Stearic acid</name> | |
| 61 | <name xml:lang="fr">Acide stéarique</name> | |
| 62 | <name xml:lang="tw">Stearic acid 硬脂酸 (18:0)</name> | |
| 63 | <filename>stearic_acid</filename> | |
| 64 | <synonym xml:lang="en">Octadecanoic acid</synonym> | |
| 65 | <synonym xml:lang="fr">Acide octadécanoïque</synonym> | |
| 66 | <synonym xml:lang="tw">Octadecanoic acid 十八酸 (18:0)</synonym> | |
| 67 | <authors>Jerome Pansanel</authors> | |
| 68 | <date>2006-05-10</date> | |
| 69 | </entry> | |
| 70 | <entry id="CS_Z-octadec-9-enoic_acid"> | |
| 71 | <name xml:lang="en">Oleic acid</name> | |
| 72 | <name xml:lang="fr">Acide oléique</name> | |
| 73 | <name xml:lang="tw">Oleic acid 油酸 (18:1)</name> | |
| 74 | <filename>oleic_acid</filename> | |
| 75 | <synonym xml:lang="en">(Z)-Octadec-9-enoic acid</synonym> | |
| 76 | <synonym xml:lang="fr">Acide (Z)-octadéc-9-ènoïque</synonym> | |
| 77 | <synonym xml:lang="tw">(Z)-Octadec-9-enoic acid (Z)-十八-9-烯酸 (18:1)</synonym> | |
| 78 | <authors>Jerome Pansanel</authors> | |
| 79 | <date>2006-05-10</date> | |
| 80 | </entry> | |
| 81 | <entry id="CS_pentanoic_acid"> | |
| 82 | <name xml:lang="en">Pentanoic acid</name> | |
| 83 | <name xml:lang="fr">Acide pentanoïque</name> | |
| 84 | <name xml:lang="tw">Pentanoic acid 戊酸 (5:0)</name> | |
| 85 | <filename>pentanoic_acid</filename> | |
| 86 | <synonym xml:lang="en">Valeric acid</synonym> | |
| 87 | <synonym xml:lang="en">Valerianic acid</synonym> | |
| 88 | <synonym xml:lang="fr">Acide valérique</synonym> | |
| 89 | <synonym xml:lang="fr">Acide valérianique</synonym> | |
| 90 | <synonym xml:lang="tw">Valeric acid 纈草酸 (5:0)</synonym> | |
| 91 | <synonym xml:lang="tw">Valerianic acid 吉草酸/穿心排草酸戊酸 </synonym> | |
| 92 | <authors>Jerome Pansanel</authors> | |
| 93 | <date>2006-05-11</date> | |
| 94 | </entry> | |
| 95 | <entry id="CS_hexanoic_acid"> | |
| 96 | <name xml:lang="en">Hexanoic acid</name> | |
| 97 | <name xml:lang="fr">Acide hexanoïque</name> | |
| 98 | <name xml:lang="tw">Hexanoic acid 已酸 (6:0)</name> | |
| 99 | <filename>hexanoic_acid</filename> | |
| 100 | <synonym xml:lang="en">Caproic acid</synonym> | |
| 101 | <synonym xml:lang="fr">Acide caproïque</synonym> | |
| 102 | <synonym xml:lang="tw">Caproic acid 羊油酸 (6:0)</synonym> | |
| 103 | <authors>Jerome Pansanel</authors> | |
| 104 | <date>2006-05-11</date> | |
| 105 | </entry> | |
| 106 | <entry id="CS_heptanoic_acid"> | |
| 107 | <name xml:lang="en">Heptanoic acid</name> | |
| 108 | <name xml:lang="fr">Acide heptanoïque</name> | |
| 109 | <name xml:lang="tw">Heptanoic acid 庚酸 (7:0)</name> | |
| 110 | <filename>heptanoic_acid</filename> | |
| 111 | <synonym xml:lang="en">Enanthic acid</synonym> | |
| 112 | <synonym xml:lang="fr">Acide énanthique</synonym> | |
| 113 | <synonym xml:lang="tw">Enanthic acid 毒水芹酸 (7:0)</synonym> | |
| 114 | <authors>Jerome Pansanel</authors> | |
| 115 | <date>2006-05-11</date> | |
| 116 | </entry> | |
| 117 | <entry id="CS_octanoic_acid"> | |
| 118 | <name xml:lang="en">Octanoic acid</name> | |
| 119 | <name xml:lang="fr">Acide octanoïque</name> | |
| 120 | <name xml:lang="tw">Octanoic acid 辛酸 (8:0)</name> | |
| 121 | <filename>octanoic_acid</filename> | |
| 122 | <synonym xml:lang="en">Caprylic acid</synonym> | |
| 123 | <synonym xml:lang="fr">Acide caprylique</synonym> | |
| 124 | <synonym xml:lang="tw">Caprylic acid 辛酸 (8:0)</synonym> | |
| 125 | <authors>Jerome Pansanel</authors> | |
| 126 | <date>2006-05-11</date> | |
| 127 | </entry> | |
| 128 | <entry id="CS_decanoic_acid"> | |
| 129 | <name xml:lang="en">Decanoic acid</name> | |
| 130 | <name xml:lang="fr">Acide décanoïque</name> | |
| 131 | <name xml:lang="tw">Decanoic acid 癸酸 (10:0)</name> | |
| 132 | <filename>decanoic_acid</filename> | |
| 133 | <synonym xml:lang="en">Caprinic acid</synonym> | |
| 134 | <synonym xml:lang="en">Capric acid</synonym> | |
| 135 | <synonym xml:lang="fr">Acide caprinique</synonym> | |
| 136 | <synonym xml:lang="fr">Acide caprique</synonym> | |
| 137 | <synonym xml:lang="tw">Caprinic acid 羊脂酸 (10:0)</synonym> | |
| 138 | <authors>Jerome Pansanel</authors> | |
| 139 | <date>2006-05-11</date> | |
| 140 | </entry> | |
| 141 | <entry id="CS_dodecanoic_acid"> | |
| 142 | <name xml:lang="en">Lauric acid</name> | |
| 143 | <name xml:lang="fr">Acide laurique</name> | |
| 144 | <name xml:lang="tw">Lauric acid 月桂酸 (12:0)</name> | |
| 145 | <filename>lauric_acid</filename> | |
| 146 | <synonym xml:lang="en">Dodecanoic acid</synonym> | |
| 147 | <synonym xml:lang="fr">Acide dodécanoïque</synonym> | |
| 148 | <synonym xml:lang="tw">Dodecanoic acid 十二酸 (12:0)</synonym> | |
| 149 | <authors>Jerome Pansanel</authors> | |
| 150 | <date>2006-05-11</date> | |
| 151 | </entry> | |
| 152 | <entry id="CS_tetradecanoic_acid"> | |
| 153 | <name xml:lang="en">Myristic acid</name> | |
| 154 | <name xml:lang="fr">Acide myristique</name> | |
| 155 | <name xml:lang="tw">Myristic acid 肉豆蔻酸 (14:0)</name> | |
| 156 | <filename>myristic_acid</filename> | |
| 157 | <synonym xml:lang="en">Tetradecanoic acid</synonym> | |
| 158 | <synonym xml:lang="fr">Acide tétradécanoïque</synonym> | |
| 159 | <synonym xml:lang="tw">Tetradecanoic acid 十四酸 (14:0)</synonym> | |
| 160 | <authors>Jerome Pansanel</authors> | |
| 161 | <date>2006-05-11</date> | |
| 162 | </entry> | |
| 163 | <entry id="CS_hexadecanoic_acid"> | |
| 164 | <name xml:lang="en">Palmitic acid</name> | |
| 165 | <name xml:lang="fr">Acide palmitique</name> | |
| 166 | <name xml:lang="tw">Palmitic acid 棕櫚酸/軟脂酸 (16:0)</name> | |
| 167 | <filename>palmitic_acid</filename> | |
| 168 | <synonym xml:lang="en">Hexadecanoic acid</synonym> | |
| 169 | <synonym xml:lang="fr">Acide hexadécanoïque</synonym> | |
| 170 | <synonym xml:lang="tw">Hexadecanoic acid 十六酸 (16;0)</synonym> | |
| 171 | <authors>Jerome Pansanel</authors> | |
| 172 | <date>2006-05-11</date> | |
| 173 | </entry> | |
| 174 | <entry id="CS_9Z_12Z-octadeca-9_12-dienoic_acid"> | |
| 175 | <name xml:lang="en">Linoleic acid</name> | |
| 176 | <name xml:lang="fr">Acide linoléique</name> | |
| 177 | <name xml:lang="tw">Linoleic acid 亞麻油酸 (18:2)</name> | |
| 178 | <filename>linoleic_acid</filename> | |
| 179 | <synonym xml:lang="en">(9Z,12Z)-Octadeca-9,12-dienoic acid</synonym> | |
| 180 | <synonym xml:lang="fr">Acide (9Z,12Z)-octadéca-9,12-diènoïque</synonym> | |
| 181 | <synonym xml:lang="tw">(9Z,12Z)-Octadeca-9,12-dienoic acid (9Z,12Z)-十八碳-9,12-二烯酸 (18:2)</synonym> | |
| 182 | <authors>Jerome Pansanel</authors> | |
| 183 | <date>2006-05-10</date> | |
| 184 | </entry> | |
| 185 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_dodecanoic_acid"> | |
| 7 | <formula concise=" C 12 H 24 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)"/> | |
| 9 | <name convention="IUPAC">Dodecanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.676728" y3="-1.656684" z3="-0.558396"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.780536" y3="-3.007001" z3="0.131958"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.421056" y3="-4.040006" z3="-0.781761"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.523056" y3="-5.387965" z3="-0.087437"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.150276" y3="-6.441416" z3="-0.960965"/> | |
| 16 | <atom id="a6" elementType="O" x3="-2.572524" y3="-6.372428" z3="-2.100858"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.259084" y3="-7.661478" z3="-0.377782"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.683401" y3="-1.314754" z3="-0.873412"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.090472" y3="-1.754495" z3="-1.494500"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.036467" y3="-0.618660" z3="0.349147"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.368049" y3="-2.909784" z3="1.067312"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.225796" y3="-3.349546" z3="0.447365"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.834317" y3="-4.136722" z3="-1.717295"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.426882" y3="-3.697328" z3="-1.097549"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.116907" y3="-5.298221" z3="0.845313"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.518451" y3="-5.737668" z3="0.227569"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.662112" y3="-8.274176" z3="-0.984962"/> | |
| 28 | <atom id="a18" elementType="C" x3="0.066471" y3="0.729800" z3="-0.345040"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.969970" y3="-0.960168" z3="0.665043"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.623354" y3="-0.519369" z3="1.284578"/> | |
| 31 | <atom id="a21" elementType="C" x3="0.705788" y3="1.771261" z3="0.559126"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.940396" y3="1.070094" z3="-0.661082"/> | |
| 33 | <atom id="a23" elementType="H" x3="0.652848" y3="0.629757" z3="-1.280785"/> | |
| 34 | <atom id="a24" elementType="C" x3="0.807487" y3="3.118267" z3="-0.138086"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.712554" y3="1.431414" z3="0.875734"/> | |
| 36 | <atom id="a26" elementType="H" x3="0.119004" y3="1.872253" z3="1.494430"/> | |
| 37 | <atom id="a27" elementType="C" x3="1.446242" y3="4.161978" z3="0.763609"/> | |
| 38 | <atom id="a28" elementType="H" x3="-0.199660" y3="3.457234" z3="-0.454567"/> | |
| 39 | <atom id="a29" elementType="H" x3="1.393664" y3="3.016711" z3="-1.073762"/> | |
| 40 | <atom id="a30" elementType="H" x3="2.453002" y3="3.823585" z3="1.081617"/> | |
| 41 | <atom id="a31" elementType="H" x3="0.859434" y3="4.265633" z3="1.698545"/> | |
| 42 | <atom id="a32" elementType="C" x3="1.549345" y3="5.508642" z3="0.065455"/> | |
| 43 | <atom id="a33" elementType="C" x3="2.184206" y3="6.549311" z3="0.959913"/> | |
| 44 | <atom id="a34" elementType="H" x3="0.542629" y3="5.846117" z3="-0.252178"/> | |
| 45 | <atom id="a35" elementType="H" x3="2.135567" y3="5.404454" z3="-0.869287"/> | |
| 46 | <atom id="a36" elementType="H" x3="3.198534" y3="6.258061" z3="1.263707"/> | |
| 47 | <atom id="a37" elementType="H" x3="1.601465" y3="6.704335" z3="1.877710"/> | |
| 48 | <atom id="a38" elementType="H" x3="2.259725" y3="7.518963" z3="0.451574"/> | |
| 49 | </atomArray> | |
| 50 | <bondArray> | |
| 51 | <bond atomRefs2="a1 a2" order="1"/> | |
| 52 | <bond atomRefs2="a1 a8" order="1"/> | |
| 53 | <bond atomRefs2="a1 a9" order="1"/> | |
| 54 | <bond atomRefs2="a1 a10" order="1"/> | |
| 55 | <bond atomRefs2="a2 a3" order="1"/> | |
| 56 | <bond atomRefs2="a2 a11" order="1"/> | |
| 57 | <bond atomRefs2="a2 a12" order="1"/> | |
| 58 | <bond atomRefs2="a3 a4" order="1"/> | |
| 59 | <bond atomRefs2="a3 a13" order="1"/> | |
| 60 | <bond atomRefs2="a3 a14" order="1"/> | |
| 61 | <bond atomRefs2="a4 a5" order="1"/> | |
| 62 | <bond atomRefs2="a4 a15" order="1"/> | |
| 63 | <bond atomRefs2="a4 a16" order="1"/> | |
| 64 | <bond atomRefs2="a5 a6" order="2"/> | |
| 65 | <bond atomRefs2="a5 a7" order="1"/> | |
| 66 | <bond atomRefs2="a7 a17" order="1"/> | |
| 67 | <bond atomRefs2="a10 a18" order="1"/> | |
| 68 | <bond atomRefs2="a10 a19" order="1"/> | |
| 69 | <bond atomRefs2="a10 a20" order="1"/> | |
| 70 | <bond atomRefs2="a18 a21" order="1"/> | |
| 71 | <bond atomRefs2="a18 a22" order="1"/> | |
| 72 | <bond atomRefs2="a18 a23" order="1"/> | |
| 73 | <bond atomRefs2="a21 a24" order="1"/> | |
| 74 | <bond atomRefs2="a21 a25" order="1"/> | |
| 75 | <bond atomRefs2="a21 a26" order="1"/> | |
| 76 | <bond atomRefs2="a24 a27" order="1"/> | |
| 77 | <bond atomRefs2="a24 a28" order="1"/> | |
| 78 | <bond atomRefs2="a24 a29" order="1"/> | |
| 79 | <bond atomRefs2="a27 a30" order="1"/> | |
| 80 | <bond atomRefs2="a27 a31" order="1"/> | |
| 81 | <bond atomRefs2="a27 a32" order="1"/> | |
| 82 | <bond atomRefs2="a32 a33" order="1"/> | |
| 83 | <bond atomRefs2="a32 a34" order="1"/> | |
| 84 | <bond atomRefs2="a32 a35" order="1"/> | |
| 85 | <bond atomRefs2="a33 a36" order="1"/> | |
| 86 | <bond atomRefs2="a33 a37" order="1"/> | |
| 87 | <bond atomRefs2="a33 a38" order="1"/> | |
| 88 | </bondArray> | |
| 89 | <propertyList> | |
| 90 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 91 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">200.3178</scalar> | |
| 92 | </property> | |
| 93 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 94 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">200.1776300</scalar> | |
| 95 | </property> | |
| 96 | <property dictRef="cml:mp" title="Melting point"> | |
| 97 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">45</scalar> | |
| 98 | </property> | |
| 99 | </propertyList> | |
| 100 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_9Z_12Z-octadeca-9_12-dienoic_acid"> | |
| 7 | <formula concise=" C 18 H 32 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-"/> | |
| 9 | <name convention="IUPAC">(9Z,12Z)-Octadeca-9,12-dienoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.985962" y3="0.727790" z3="-1.169289"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.940583" y3="0.765767" z3="-0.341521"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.644683" y3="1.432647" z3="-0.643198"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.316343" y3="2.447538" z3="0.394601"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.154628" y3="2.514878" z3="1.047192"/> | |
| 16 | <atom id="a6" elementType="C" x3="4.030480" y3="1.371530" z3="-2.509238"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.987463" y3="1.585123" z3="0.840061"/> | |
| 18 | <atom id="a8" elementType="H" x3="4.897838" y3="0.194934" z3="-0.871771"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.000768" y3="0.279397" z3="0.639505"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.845311" y3="0.659157" z3="-0.709159"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.674601" y3="1.928640" z3="-1.640469"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.108101" y3="3.175699" z3="0.608413"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.006315" y3="3.301349" z3="1.795306"/> | |
| 24 | <atom id="a14" elementType="C" x3="4.433431" y3="0.373363" z3="-3.584157"/> | |
| 25 | <atom id="a15" elementType="H" x3="4.753388" y3="2.211541" z3="-2.473357"/> | |
| 26 | <atom id="a16" elementType="H" x3="3.046274" y3="1.830811" z3="-2.757514"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.803370" y3="2.132744" z3="0.326583"/> | |
| 28 | <atom id="a18" elementType="C" x3="-1.479766" y3="1.020526" z3="2.164167"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.698825" y3="0.757680" z3="0.151681"/> | |
| 30 | <atom id="a20" elementType="C" x3="4.532915" y3="1.041735" z3="-4.945796"/> | |
| 31 | <atom id="a21" elementType="H" x3="3.700320" y3="-0.456731" z3="-3.621043"/> | |
| 32 | <atom id="a22" elementType="H" x3="5.402258" y3="-0.097483" z3="-3.321390"/> | |
| 33 | <atom id="a23" elementType="H" x3="-1.758052" y3="1.845842" z3="2.850230"/> | |
| 34 | <atom id="a24" elementType="H" x3="-0.656293" y3="0.478245" z3="2.670163"/> | |
| 35 | <atom id="a25" elementType="C" x3="-2.666101" y3="0.092441" z3="1.959304"/> | |
| 36 | <atom id="a26" elementType="H" x3="3.564740" y3="1.513983" z3="-5.208116"/> | |
| 37 | <atom id="a27" elementType="C" x3="4.932224" y3="0.046876" z3="-6.023858"/> | |
| 38 | <atom id="a28" elementType="H" x3="5.266887" y3="1.871954" z3="-4.907868"/> | |
| 39 | <atom id="a29" elementType="H" x3="-3.496092" y3="0.641079" z3="1.470009"/> | |
| 40 | <atom id="a30" elementType="C" x3="-3.138213" y3="-0.497236" z3="3.278481"/> | |
| 41 | <atom id="a31" elementType="H" x3="-2.393539" y3="-0.721294" z3="1.257143"/> | |
| 42 | <atom id="a32" elementType="H" x3="5.897217" y3="-0.429086" z3="-5.758230"/> | |
| 43 | <atom id="a33" elementType="C" x3="5.039427" y3="0.710960" z3="-7.377970"/> | |
| 44 | <atom id="a34" elementType="H" x3="4.195312" y3="-0.779878" z3="-6.064728"/> | |
| 45 | <atom id="a35" elementType="H" x3="-3.408730" y3="0.316039" z3="3.981911"/> | |
| 46 | <atom id="a36" elementType="H" x3="-2.307759" y3="-1.047428" z3="3.765571"/> | |
| 47 | <atom id="a37" elementType="C" x3="-4.325730" y3="-1.423954" z3="3.074591"/> | |
| 48 | <atom id="a38" elementType="H" x3="4.085865" y3="1.160907" z3="-7.684985"/> | |
| 49 | <atom id="a39" elementType="H" x3="5.326793" y3="-0.010094" z3="-8.153715"/> | |
| 50 | <atom id="a40" elementType="H" x3="5.791878" y3="1.510903" z3="-7.378322"/> | |
| 51 | <atom id="a41" elementType="C" x3="-4.784007" y3="-2.026895" z3="4.393074"/> | |
| 52 | <atom id="a42" elementType="H" x3="-4.059132" y3="-2.229816" z3="2.361099"/> | |
| 53 | <atom id="a43" elementType="H" x3="-5.161004" y3="-0.870459" z3="2.599773"/> | |
| 54 | <atom id="a44" elementType="H" x3="-5.050886" y3="-1.221257" z3="5.106280"/> | |
| 55 | <atom id="a45" elementType="H" x3="-3.949541" y3="-2.582946" z3="4.865208"/> | |
| 56 | <atom id="a46" elementType="C" x3="-5.973092" y3="-2.952375" z3="4.179543"/> | |
| 57 | <atom id="a47" elementType="H" x3="-5.709674" y3="-3.760325" z3="3.467221"/> | |
| 58 | <atom id="a48" elementType="H" x3="-6.815719" y3="-2.399707" z3="3.717920"/> | |
| 59 | <atom id="a49" elementType="C" x3="-6.433962" y3="-3.531461" z3="5.492901"/> | |
| 60 | <atom id="a50" elementType="O" x3="-7.122985" y3="-3.019267" z3="6.356692"/> | |
| 61 | <atom id="a51" elementType="O" x3="-6.026433" y3="-4.798218" z3="5.742584"/> | |
| 62 | <atom id="a52" elementType="H" x3="-6.355534" y3="-5.086169" z3="6.588491"/> | |
| 63 | </atomArray> | |
| 64 | <bondArray> | |
| 65 | <bond atomRefs2="a1 a2" order="2"/> | |
| 66 | <bond atomRefs2="a2 a3" order="1"/> | |
| 67 | <bond atomRefs2="a3 a4" order="1"/> | |
| 68 | <bond atomRefs2="a4 a5" order="2"/> | |
| 69 | <bond atomRefs2="a1 a6" order="1"/> | |
| 70 | <bond atomRefs2="a5 a7" order="1"/> | |
| 71 | <bond atomRefs2="a1 a8" order="1"/> | |
| 72 | <bond atomRefs2="a2 a9" order="1"/> | |
| 73 | <bond atomRefs2="a3 a10" order="1"/> | |
| 74 | <bond atomRefs2="a3 a11" order="1"/> | |
| 75 | <bond atomRefs2="a4 a12" order="1"/> | |
| 76 | <bond atomRefs2="a5 a13" order="1"/> | |
| 77 | <bond atomRefs2="a6 a14" order="1"/> | |
| 78 | <bond atomRefs2="a6 a15" order="1"/> | |
| 79 | <bond atomRefs2="a6 a16" order="1"/> | |
| 80 | <bond atomRefs2="a7 a17" order="1"/> | |
| 81 | <bond atomRefs2="a7 a18" order="1"/> | |
| 82 | <bond atomRefs2="a7 a19" order="1"/> | |
| 83 | <bond atomRefs2="a14 a20" order="1"/> | |
| 84 | <bond atomRefs2="a14 a21" order="1"/> | |
| 85 | <bond atomRefs2="a14 a22" order="1"/> | |
| 86 | <bond atomRefs2="a18 a23" order="1"/> | |
| 87 | <bond atomRefs2="a18 a24" order="1"/> | |
| 88 | <bond atomRefs2="a18 a25" order="1"/> | |
| 89 | <bond atomRefs2="a20 a26" order="1"/> | |
| 90 | <bond atomRefs2="a20 a27" order="1"/> | |
| 91 | <bond atomRefs2="a20 a28" order="1"/> | |
| 92 | <bond atomRefs2="a25 a29" order="1"/> | |
| 93 | <bond atomRefs2="a25 a30" order="1"/> | |
| 94 | <bond atomRefs2="a25 a31" order="1"/> | |
| 95 | <bond atomRefs2="a27 a32" order="1"/> | |
| 96 | <bond atomRefs2="a27 a33" order="1"/> | |
| 97 | <bond atomRefs2="a27 a34" order="1"/> | |
| 98 | <bond atomRefs2="a30 a35" order="1"/> | |
| 99 | <bond atomRefs2="a30 a36" order="1"/> | |
| 100 | <bond atomRefs2="a30 a37" order="1"/> | |
| 101 | <bond atomRefs2="a33 a38" order="1"/> | |
| 102 | <bond atomRefs2="a33 a39" order="1"/> | |
| 103 | <bond atomRefs2="a33 a40" order="1"/> | |
| 104 | <bond atomRefs2="a37 a41" order="1"/> | |
| 105 | <bond atomRefs2="a37 a42" order="1"/> | |
| 106 | <bond atomRefs2="a37 a43" order="1"/> | |
| 107 | <bond atomRefs2="a41 a44" order="1"/> | |
| 108 | <bond atomRefs2="a41 a45" order="1"/> | |
| 109 | <bond atomRefs2="a41 a46" order="1"/> | |
| 110 | <bond atomRefs2="a46 a47" order="1"/> | |
| 111 | <bond atomRefs2="a46 a48" order="1"/> | |
| 112 | <bond atomRefs2="a46 a49" order="1"/> | |
| 113 | <bond atomRefs2="a49 a51" order="1"/> | |
| 114 | <bond atomRefs2="a49 a50" order="2"/> | |
| 115 | <bond atomRefs2="a51 a52" order="1"/> | |
| 116 | </bondArray> | |
| 117 | <propertyList> | |
| 118 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 119 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">280.4455</scalar> | |
| 120 | </property> | |
| 121 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 122 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">280.2402303</scalar> | |
| 123 | </property> | |
| 124 | <property dictRef="cml:mp" title="Melting point"> | |
| 125 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-5</scalar> | |
| 126 | </property> | |
| 127 | <property dictRef="cml:bp" title="Boiling point"> | |
| 128 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">229</scalar> | |
| 129 | </property> | |
| 130 | </propertyList> | |
| 131 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_9Z_12Z_15Z-octadeca-9_12_15-trienoic_acid"> | |
| 7 | <formula concise=" C 18 H 30 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-"/> | |
| 9 | <name convention="IUPAC">(9Z,12Z,15Z)-Octadeca-9,12,15-trienoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="4.642154" y3="-1.065271" z3="0.019793"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.577604" y3="-1.015865" z3="0.822438"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.312504" y3="-0.298259" z3="0.505259"/> | |
| 14 | <atom id="a4" elementType="C" x3="2.067116" y3="0.799297" z3="1.480302"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.939415" y3="0.959218" z3="2.174725"/> | |
| 16 | <atom id="a6" elementType="C" x3="4.735766" y3="-0.383675" z3="-1.299410"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.235342" y3="0.049629" z3="2.107116"/> | |
| 18 | <atom id="a8" elementType="H" x3="5.530464" y3="-1.633202" z3="0.321513"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.598189" y3="-1.527390" z3="1.792081"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.468514" y3="-1.025227" z3="0.503615"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.347886" y3="0.133785" z3="-0.521453"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.893525" y3="1.509231" z3="1.606786"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.835745" y3="1.811787" z3="2.857737"/> | |
| 24 | <atom id="a14" elementType="C" x3="5.227266" y3="-1.309338" z3="-2.355263"/> | |
| 25 | <atom id="a15" elementType="H" x3="5.412011" y3="0.497982" z3="-1.205652"/> | |
| 26 | <atom id="a16" elementType="H" x3="3.744893" y3="0.024671" z3="-1.605960"/> | |
| 27 | <atom id="a17" elementType="C" x3="-1.489515" y3="0.807793" z3="1.698542"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.043202" y3="-0.788794" z3="1.399093"/> | |
| 29 | <atom id="a19" elementType="C" x3="6.132470" y3="-0.979582" z3="-3.278802"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.791305" y3="-2.315350" z3="-2.346677"/> | |
| 31 | <atom id="a21" elementType="H" x3="6.439581" y3="-1.715688" z3="-4.032019"/> | |
| 32 | <atom id="a22" elementType="C" x3="6.781050" y3="0.354983" z3="-3.380245"/> | |
| 33 | <atom id="a23" elementType="H" x3="6.282251" y3="0.927174" z3="-4.187973"/> | |
| 34 | <atom id="a24" elementType="C" x3="8.263004" y3="0.235391" z3="-3.659073"/> | |
| 35 | <atom id="a25" elementType="H" x3="6.608238" y3="0.939023" z3="-2.447125"/> | |
| 36 | <atom id="a26" elementType="H" x3="8.458670" y3="-0.304423" z3="-4.595116"/> | |
| 37 | <atom id="a27" elementType="H" x3="8.782355" y3="-0.304500" z3="-2.856891"/> | |
| 38 | <atom id="a28" elementType="H" x3="8.730415" y3="1.224472" z3="-3.746122"/> | |
| 39 | <atom id="a29" elementType="H" x3="-0.376160" y3="-0.421696" z3="3.100685"/> | |
| 40 | <atom id="a30" elementType="C" x3="-2.710104" y3="-0.098042" z3="1.718022"/> | |
| 41 | <atom id="a31" elementType="H" x3="-1.353865" y3="1.241849" z3="0.687980"/> | |
| 42 | <atom id="a32" elementType="H" x3="-1.648476" y3="1.672143" z3="2.374537"/> | |
| 43 | <atom id="a33" elementType="C" x3="-3.956101" y3="0.646004" z3="1.265474"/> | |
| 44 | <atom id="a34" elementType="H" x3="-2.861429" y3="-0.506688" z3="2.737607"/> | |
| 45 | <atom id="a35" elementType="H" x3="-2.538550" y3="-0.979464" z3="1.067597"/> | |
| 46 | <atom id="a36" elementType="C" x3="-5.183809" y3="-0.248523" z3="1.323308"/> | |
| 47 | <atom id="a37" elementType="H" x3="-3.813979" y3="1.029012" z3="0.234618"/> | |
| 48 | <atom id="a38" elementType="H" x3="-4.112277" y3="1.543839" z3="1.897126"/> | |
| 49 | <atom id="a39" elementType="C" x3="-6.421797" y3="0.485287" z3="0.832380"/> | |
| 50 | <atom id="a40" elementType="H" x3="-5.017213" y3="-1.160417" z3="0.714852"/> | |
| 51 | <atom id="a41" elementType="H" x3="-5.341622" y3="-0.607847" z3="2.360385"/> | |
| 52 | <atom id="a42" elementType="H" x3="-6.580989" y3="1.404306" z3="1.431542"/> | |
| 53 | <atom id="a43" elementType="C" x3="-7.648943" y3="-0.411258" z3="0.913418"/> | |
| 54 | <atom id="a44" elementType="H" x3="-6.269152" y3="0.828023" z3="-0.210577"/> | |
| 55 | <atom id="a45" elementType="C" x3="-8.871305" y3="0.321604" z3="0.422090"/> | |
| 56 | <atom id="a46" elementType="H" x3="-7.822500" y3="-0.735948" z3="1.958824"/> | |
| 57 | <atom id="a47" elementType="H" x3="-7.488570" y3="-1.338653" z3="0.327097"/> | |
| 58 | <atom id="a48" elementType="O" x3="-9.232348" y3="0.054485" z3="-0.855247"/> | |
| 59 | <atom id="a49" elementType="O" x3="-9.578345" y3="1.116661" z3="1.014382"/> | |
| 60 | <atom id="a50" elementType="H" x3="-10.006800" y3="0.557450" z3="-1.087318"/> | |
| 61 | </atomArray> | |
| 62 | <bondArray> | |
| 63 | <bond atomRefs2="a1 a2" order="2"/> | |
| 64 | <bond atomRefs2="a2 a3" order="1"/> | |
| 65 | <bond atomRefs2="a3 a4" order="1"/> | |
| 66 | <bond atomRefs2="a4 a5" order="2"/> | |
| 67 | <bond atomRefs2="a1 a6" order="1"/> | |
| 68 | <bond atomRefs2="a5 a7" order="1"/> | |
| 69 | <bond atomRefs2="a1 a8" order="1"/> | |
| 70 | <bond atomRefs2="a2 a9" order="1"/> | |
| 71 | <bond atomRefs2="a3 a10" order="1"/> | |
| 72 | <bond atomRefs2="a3 a11" order="1"/> | |
| 73 | <bond atomRefs2="a4 a12" order="1"/> | |
| 74 | <bond atomRefs2="a5 a13" order="1"/> | |
| 75 | <bond atomRefs2="a6 a14" order="1"/> | |
| 76 | <bond atomRefs2="a6 a15" order="1"/> | |
| 77 | <bond atomRefs2="a6 a16" order="1"/> | |
| 78 | <bond atomRefs2="a7 a17" order="1"/> | |
| 79 | <bond atomRefs2="a7 a18" order="1"/> | |
| 80 | <bond atomRefs2="a14 a19" order="2"/> | |
| 81 | <bond atomRefs2="a14 a20" order="1"/> | |
| 82 | <bond atomRefs2="a19 a21" order="1"/> | |
| 83 | <bond atomRefs2="a19 a22" order="1"/> | |
| 84 | <bond atomRefs2="a22 a23" order="1"/> | |
| 85 | <bond atomRefs2="a22 a24" order="1"/> | |
| 86 | <bond atomRefs2="a22 a25" order="1"/> | |
| 87 | <bond atomRefs2="a24 a26" order="1"/> | |
| 88 | <bond atomRefs2="a24 a27" order="1"/> | |
| 89 | <bond atomRefs2="a24 a28" order="1"/> | |
| 90 | <bond atomRefs2="a7 a29" order="1"/> | |
| 91 | <bond atomRefs2="a17 a30" order="1"/> | |
| 92 | <bond atomRefs2="a17 a31" order="1"/> | |
| 93 | <bond atomRefs2="a17 a32" order="1"/> | |
| 94 | <bond atomRefs2="a30 a33" order="1"/> | |
| 95 | <bond atomRefs2="a30 a34" order="1"/> | |
| 96 | <bond atomRefs2="a30 a35" order="1"/> | |
| 97 | <bond atomRefs2="a33 a36" order="1"/> | |
| 98 | <bond atomRefs2="a33 a37" order="1"/> | |
| 99 | <bond atomRefs2="a33 a38" order="1"/> | |
| 100 | <bond atomRefs2="a36 a39" order="1"/> | |
| 101 | <bond atomRefs2="a36 a40" order="1"/> | |
| 102 | <bond atomRefs2="a36 a41" order="1"/> | |
| 103 | <bond atomRefs2="a39 a42" order="1"/> | |
| 104 | <bond atomRefs2="a39 a43" order="1"/> | |
| 105 | <bond atomRefs2="a39 a44" order="1"/> | |
| 106 | <bond atomRefs2="a43 a45" order="1"/> | |
| 107 | <bond atomRefs2="a43 a46" order="1"/> | |
| 108 | <bond atomRefs2="a43 a47" order="1"/> | |
| 109 | <bond atomRefs2="a45 a48" order="1"/> | |
| 110 | <bond atomRefs2="a45 a49" order="2"/> | |
| 111 | <bond atomRefs2="a48 a50" order="1"/> | |
| 112 | </bondArray> | |
| 113 | <propertyList> | |
| 114 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 115 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">278.4296</scalar> | |
| 116 | </property> | |
| 117 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 118 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">278.2245802</scalar> | |
| 119 | </property> | |
| 120 | </propertyList> | |
| 121 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_tetradecanoic_acid"> | |
| 7 | <formula concise=" C 14 H 28 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)"/> | |
| 9 | <name convention="IUPAC">Tetradecanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-1.241699" y3="-2.772750" z3="-0.694969"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.437044" y3="-4.121136" z3="-0.020924"/> | |
| 13 | <atom id="a3" elementType="C" x3="-2.146617" y3="-5.097545" z3="-0.945826"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.339039" y3="-6.443275" z3="-0.266416"/> | |
| 15 | <atom id="a5" elementType="C" x3="-3.036662" y3="-7.442374" z3="-1.150294"/> | |
| 16 | <atom id="a6" elementType="O" x3="-3.455110" y3="-7.332397" z3="-2.288463"/> | |
| 17 | <atom id="a7" elementType="O" x3="-3.225777" y3="-8.658764" z3="-0.580131"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.222795" y3="-2.359234" z3="-1.004738"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.663671" y3="-2.898829" z3="-1.632785"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.531972" y3="-1.792098" z3="0.224688"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.016351" y3="-3.995491" z3="0.916170"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.456271" y3="-4.535207" z3="0.289183"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.568339" y3="-5.223148" z3="-1.883211"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.127180" y3="-4.684084" z3="-1.256333"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.924809" y3="-6.324012" z3="0.668183"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.360093" y3="-6.863545" z3="0.043233"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.669903" y3="-9.236609" z3="-1.192761"/> | |
| 28 | <atom id="a18" elementType="C" x3="-0.337097" y3="-0.445331" z3="-0.452800"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.448773" y3="-2.205465" z3="0.535466"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.110652" y3="-1.664540" z3="1.161796"/> | |
| 31 | <atom id="a21" elementType="C" x3="0.371834" y3="0.538808" z3="0.463630"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.318331" y3="-0.033153" z3="-0.763809"/> | |
| 33 | <atom id="a23" elementType="H" x3="0.241143" y3="-0.573566" z3="-1.390149"/> | |
| 34 | <atom id="a24" elementType="C" x3="0.565003" y3="1.884225" z3="-0.217149"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.353113" y3="0.127248" z3="0.775081"/> | |
| 36 | <atom id="a26" elementType="H" x3="-0.206604" y3="0.668008" z3="1.400655"/> | |
| 37 | <atom id="a27" elementType="C" x3="1.273321" y3="2.871180" z3="0.696683"/> | |
| 38 | <atom id="a28" elementType="H" x3="-0.416758" y3="2.294743" z3="-0.528678"/> | |
| 39 | <atom id="a29" elementType="H" x3="1.142956" y3="1.754464" z3="-1.154460"/> | |
| 40 | <atom id="a30" elementType="H" x3="2.255022" y3="2.461096" z3="1.008795"/> | |
| 41 | <atom id="a31" elementType="H" x3="0.695037" y3="3.001954" z3="1.633597"/> | |
| 42 | <atom id="a32" elementType="C" x3="1.465500" y3="4.215471" z3="0.013372"/> | |
| 43 | <atom id="a33" elementType="C" x3="2.173599" y3="5.203867" z3="0.925602"/> | |
| 44 | <atom id="a34" elementType="H" x3="0.483496" y3="4.625055" z3="-0.298582"/> | |
| 45 | <atom id="a35" elementType="H" x3="2.043211" y3="4.084473" z3="-0.923909"/> | |
| 46 | <atom id="a36" elementType="H" x3="3.155107" y3="4.794527" z3="1.239145"/> | |
| 47 | <atom id="a37" elementType="H" x3="1.595223" y3="5.336928" z3="1.862080"/> | |
| 48 | <atom id="a38" elementType="C" x3="2.367868" y3="6.547967" z3="0.242114"/> | |
| 49 | <atom id="a39" elementType="C" x3="3.071986" y3="7.533163" z3="1.147496"/> | |
| 50 | <atom id="a40" elementType="H" x3="1.386376" y3="6.956450" z3="-0.071020"/> | |
| 51 | <atom id="a41" elementType="H" x3="2.945638" y3="6.414425" z3="-0.694145"/> | |
| 52 | <atom id="a42" elementType="H" x3="4.064096" y3="7.170213" z3="1.447422"/> | |
| 53 | <atom id="a43" elementType="H" x3="2.501092" y3="7.717350" z3="2.067343"/> | |
| 54 | <atom id="a44" elementType="H" x3="3.213377" y3="8.500941" z3="0.649815"/> | |
| 55 | </atomArray> | |
| 56 | <bondArray> | |
| 57 | <bond atomRefs2="a1 a2" order="1"/> | |
| 58 | <bond atomRefs2="a1 a8" order="1"/> | |
| 59 | <bond atomRefs2="a1 a9" order="1"/> | |
| 60 | <bond atomRefs2="a1 a10" order="1"/> | |
| 61 | <bond atomRefs2="a2 a3" order="1"/> | |
| 62 | <bond atomRefs2="a2 a11" order="1"/> | |
| 63 | <bond atomRefs2="a2 a12" order="1"/> | |
| 64 | <bond atomRefs2="a3 a4" order="1"/> | |
| 65 | <bond atomRefs2="a3 a13" order="1"/> | |
| 66 | <bond atomRefs2="a3 a14" order="1"/> | |
| 67 | <bond atomRefs2="a4 a5" order="1"/> | |
| 68 | <bond atomRefs2="a4 a15" order="1"/> | |
| 69 | <bond atomRefs2="a4 a16" order="1"/> | |
| 70 | <bond atomRefs2="a5 a6" order="2"/> | |
| 71 | <bond atomRefs2="a5 a7" order="1"/> | |
| 72 | <bond atomRefs2="a7 a17" order="1"/> | |
| 73 | <bond atomRefs2="a10 a18" order="1"/> | |
| 74 | <bond atomRefs2="a10 a19" order="1"/> | |
| 75 | <bond atomRefs2="a10 a20" order="1"/> | |
| 76 | <bond atomRefs2="a18 a21" order="1"/> | |
| 77 | <bond atomRefs2="a18 a22" order="1"/> | |
| 78 | <bond atomRefs2="a18 a23" order="1"/> | |
| 79 | <bond atomRefs2="a21 a24" order="1"/> | |
| 80 | <bond atomRefs2="a21 a25" order="1"/> | |
| 81 | <bond atomRefs2="a21 a26" order="1"/> | |
| 82 | <bond atomRefs2="a24 a27" order="1"/> | |
| 83 | <bond atomRefs2="a24 a28" order="1"/> | |
| 84 | <bond atomRefs2="a24 a29" order="1"/> | |
| 85 | <bond atomRefs2="a27 a30" order="1"/> | |
| 86 | <bond atomRefs2="a27 a31" order="1"/> | |
| 87 | <bond atomRefs2="a27 a32" order="1"/> | |
| 88 | <bond atomRefs2="a32 a33" order="1"/> | |
| 89 | <bond atomRefs2="a32 a34" order="1"/> | |
| 90 | <bond atomRefs2="a32 a35" order="1"/> | |
| 91 | <bond atomRefs2="a33 a36" order="1"/> | |
| 92 | <bond atomRefs2="a33 a37" order="1"/> | |
| 93 | <bond atomRefs2="a33 a38" order="1"/> | |
| 94 | <bond atomRefs2="a38 a39" order="1"/> | |
| 95 | <bond atomRefs2="a38 a40" order="1"/> | |
| 96 | <bond atomRefs2="a38 a41" order="1"/> | |
| 97 | <bond atomRefs2="a39 a42" order="1"/> | |
| 98 | <bond atomRefs2="a39 a43" order="1"/> | |
| 99 | <bond atomRefs2="a39 a44" order="1"/> | |
| 100 | </bondArray> | |
| 101 | <propertyList> | |
| 102 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 103 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">228.3709</scalar> | |
| 104 | </property> | |
| 105 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 106 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">228.2089301</scalar> | |
| 107 | </property> | |
| 108 | <property dictRef="cml:mp" title="Melting point"> | |
| 109 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">53</scalar> | |
| 110 | </property> | |
| 111 | </propertyList> | |
| 112 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_octanoic_acid"> | |
| 7 | <formula concise=" C 8 H 16 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)"/> | |
| 9 | <name convention="IUPAC">Octanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.136764" y3="0.757147" z3="-0.344035"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.138568" y3="-0.583659" z3="0.317196"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.516149" y3="-1.719584" z3="-0.452924"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.236492" y3="-3.055972" z3="0.214667"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.866118" y3="-4.210996" z3="-0.517111"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.542281" y3="-4.229200" z3="-1.529542"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.639179" y3="-5.423133" z3="0.048155"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.230277" y3="0.926656" z3="-0.415037"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.230031" y3="0.745625" z3="-1.390406"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.516658" y3="1.895169" z3="0.423206"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.228840" y3="-0.572059" z3="1.363350"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.232101" y3="-0.753052" z3="0.388332"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.149367" y3="-1.731830" z3="-1.498949"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.609409" y3="-1.550829" z3="-0.524643"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.608256" y3="-3.050819" z3="1.260013"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.856778" y3="-3.231592" z3="0.284740"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.064590" y3="-6.103097" z3="-0.465014"/> | |
| 28 | <atom id="a18" elementType="C" x3="0.243889" y3="3.236967" z3="-0.237451"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.609915" y3="1.725585" z3="0.495621"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.148977" y3="1.907996" z3="1.469071"/> | |
| 31 | <atom id="a21" elementType="C" x3="0.892659" y3="4.370703" z3="0.524014"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.849017" y3="3.405995" z3="-0.309567"/> | |
| 33 | <atom id="a23" elementType="H" x3="0.611482" y3="3.223794" z3="-1.282878"/> | |
| 34 | <atom id="a24" elementType="H" x3="0.695989" y3="5.337353" z3="0.043254"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.982540" y3="4.248709" z3="0.581861"/> | |
| 36 | <atom id="a26" elementType="H" x3="0.517151" y3="4.434122" z3="1.554076"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a1 a8" order="1"/> | |
| 41 | <bond atomRefs2="a1 a9" order="1"/> | |
| 42 | <bond atomRefs2="a1 a10" order="1"/> | |
| 43 | <bond atomRefs2="a2 a3" order="1"/> | |
| 44 | <bond atomRefs2="a2 a11" order="1"/> | |
| 45 | <bond atomRefs2="a2 a12" order="1"/> | |
| 46 | <bond atomRefs2="a3 a4" order="1"/> | |
| 47 | <bond atomRefs2="a3 a13" order="1"/> | |
| 48 | <bond atomRefs2="a3 a14" order="1"/> | |
| 49 | <bond atomRefs2="a4 a5" order="1"/> | |
| 50 | <bond atomRefs2="a4 a15" order="1"/> | |
| 51 | <bond atomRefs2="a4 a16" order="1"/> | |
| 52 | <bond atomRefs2="a5 a6" order="2"/> | |
| 53 | <bond atomRefs2="a5 a7" order="1"/> | |
| 54 | <bond atomRefs2="a7 a17" order="1"/> | |
| 55 | <bond atomRefs2="a10 a18" order="1"/> | |
| 56 | <bond atomRefs2="a10 a19" order="1"/> | |
| 57 | <bond atomRefs2="a10 a20" order="1"/> | |
| 58 | <bond atomRefs2="a18 a21" order="1"/> | |
| 59 | <bond atomRefs2="a18 a22" order="1"/> | |
| 60 | <bond atomRefs2="a18 a23" order="1"/> | |
| 61 | <bond atomRefs2="a21 a24" order="1"/> | |
| 62 | <bond atomRefs2="a21 a25" order="1"/> | |
| 63 | <bond atomRefs2="a21 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">144.2114</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">144.1150298</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:mp" title="Melting point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">16</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:bp" title="Boiling point"> | |
| 76 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">237</scalar> | |
| 77 | </property> | |
| 78 | </propertyList> | |
| 79 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-octadec-9-enoic_acid"> | |
| 7 | <formula concise=" C 18 H 34 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-"/> | |
| 9 | <name convention="IUPAC">(Z)-Octadec-9-enoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="7.211486" y3="0.518748" z3="3.522035"/> | |
| 12 | <atom id="a2" elementType="C" x3="6.808941" y3="0.676849" z3="2.073224"/> | |
| 13 | <atom id="a3" elementType="C" x3="5.445014" y3="0.061461" z3="1.804548"/> | |
| 14 | <atom id="a4" elementType="C" x3="5.039032" y3="0.224556" z3="0.348818"/> | |
| 15 | <atom id="a5" elementType="C" x3="3.671827" y3="-0.385477" z3="0.086195"/> | |
| 16 | <atom id="a6" elementType="C" x3="3.257658" y3="-0.213367" z3="-1.366307"/> | |
| 17 | <atom id="a7" elementType="C" x3="1.884175" y3="-0.813216" z3="-1.620140"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.433702" y3="-0.653104" z3="-3.065892"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.098164" y3="0.761648" z3="-3.387224"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.145326" y3="1.243216" z3="-3.434966"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.365935" y3="0.433301" z3="-3.171450"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.931018" y3="0.758159" z3="-1.796088"/> | |
| 23 | <atom id="a13" elementType="C" x3="-3.191034" y3="-0.042830" z3="-1.512269"/> | |
| 24 | <atom id="a14" elementType="C" x3="-3.739041" y3="0.267951" z3="-0.128820"/> | |
| 25 | <atom id="a15" elementType="C" x3="-4.997208" y3="-0.534426" z3="0.160607"/> | |
| 26 | <atom id="a16" elementType="C" x3="-5.536845" y3="-0.224667" z3="1.547994"/> | |
| 27 | <atom id="a17" elementType="C" x3="-6.800939" y3="-1.024489" z3="1.828224"/> | |
| 28 | <atom id="a18" elementType="C" x3="-7.311268" y3="-0.732887" z3="3.216527"/> | |
| 29 | <atom id="a19" elementType="O" x3="-7.000741" y3="-1.256188" z3="4.271373"/> | |
| 30 | <atom id="a20" elementType="O" x3="-8.244264" y3="0.244873" z3="3.298773"/> | |
| 31 | <atom id="a21" elementType="H" x3="6.493559" y3="1.003594" z3="4.196986"/> | |
| 32 | <atom id="a22" elementType="H" x3="8.195236" y3="0.965765" z3="3.713638"/> | |
| 33 | <atom id="a23" elementType="H" x3="7.268876" y3="-0.538523" z3="3.813345"/> | |
| 34 | <atom id="a24" elementType="H" x3="7.568951" y3="0.209757" z3="1.415704"/> | |
| 35 | <atom id="a25" elementType="H" x3="6.798512" y3="1.750401" z3="1.798295"/> | |
| 36 | <atom id="a26" elementType="H" x3="4.684906" y3="0.526668" z3="2.464242"/> | |
| 37 | <atom id="a27" elementType="H" x3="5.455649" y3="-1.013225" z3="2.076923"/> | |
| 38 | <atom id="a28" elementType="H" x3="5.796297" y3="-0.244883" z3="-0.310986"/> | |
| 39 | <atom id="a29" elementType="H" x3="5.032927" y3="1.299126" z3="0.075619"/> | |
| 40 | <atom id="a30" elementType="H" x3="2.916463" y3="0.079005" z3="0.751967"/> | |
| 41 | <atom id="a31" elementType="H" x3="3.680156" y3="-1.461723" z3="0.352706"/> | |
| 42 | <atom id="a32" elementType="H" x3="4.006630" y3="-0.685221" z3="-2.033797"/> | |
| 43 | <atom id="a33" elementType="H" x3="3.256404" y3="0.862491" z3="-1.635398"/> | |
| 44 | <atom id="a34" elementType="H" x3="1.135232" y3="-0.350555" z3="-0.944613"/> | |
| 45 | <atom id="a35" elementType="H" x3="1.897410" y3="-1.890513" z3="-1.359495"/> | |
| 46 | <atom id="a36" elementType="H" x3="0.541932" y3="-1.296850" z3="-3.244457"/> | |
| 47 | <atom id="a37" elementType="H" x3="2.217300" y3="-1.014633" z3="-3.759951"/> | |
| 48 | <atom id="a38" elementType="H" x3="1.949883" y3="1.424371" z3="-3.584119"/> | |
| 49 | <atom id="a39" elementType="H" x3="-0.317103" y3="2.300364" z3="-3.670408"/> | |
| 50 | <atom id="a40" elementType="H" x3="-1.129566" y3="-0.653567" z3="-3.241706"/> | |
| 51 | <atom id="a41" elementType="H" x3="-2.119368" y3="0.632457" z3="-3.958550"/> | |
| 52 | <atom id="a42" elementType="H" x3="-2.144474" y3="1.843141" z3="-1.721337"/> | |
| 53 | <atom id="a43" elementType="H" x3="-1.164491" y3="0.550249" z3="-1.021078"/> | |
| 54 | <atom id="a44" elementType="H" x3="-2.978197" y3="-1.127428" z3="-1.600589"/> | |
| 55 | <atom id="a45" elementType="H" x3="-3.958950" y3="0.172674" z3="-2.282358"/> | |
| 56 | <atom id="a46" elementType="H" x3="-3.952904" y3="1.352411" z3="-0.041472"/> | |
| 57 | <atom id="a47" elementType="H" x3="-2.968877" y3="0.054299" z3="0.639844"/> | |
| 58 | <atom id="a48" elementType="H" x3="-4.784482" y3="-1.618865" z3="0.069776"/> | |
| 59 | <atom id="a49" elementType="H" x3="-5.769448" y3="-0.317471" z3="-0.604873"/> | |
| 60 | <atom id="a50" elementType="H" x3="-5.744990" y3="0.860122" z3="1.639593"/> | |
| 61 | <atom id="a51" elementType="H" x3="-4.766478" y3="-0.449402" z3="2.312824"/> | |
| 62 | <atom id="a52" elementType="H" x3="-6.598998" y3="-2.110751" z3="1.739785"/> | |
| 63 | <atom id="a53" elementType="H" x3="-7.579268" y3="-0.794324" z3="1.072923"/> | |
| 64 | <atom id="a54" elementType="H" x3="-8.505102" y3="0.370930" z3="4.205854"/> | |
| 65 | </atomArray> | |
| 66 | <bondArray> | |
| 67 | <bond atomRefs2="a1 a2" order="1"/> | |
| 68 | <bond atomRefs2="a1 a21" order="1"/> | |
| 69 | <bond atomRefs2="a1 a22" order="1"/> | |
| 70 | <bond atomRefs2="a1 a23" order="1"/> | |
| 71 | <bond atomRefs2="a2 a3" order="1"/> | |
| 72 | <bond atomRefs2="a2 a24" order="1"/> | |
| 73 | <bond atomRefs2="a2 a25" order="1"/> | |
| 74 | <bond atomRefs2="a3 a4" order="1"/> | |
| 75 | <bond atomRefs2="a3 a26" order="1"/> | |
| 76 | <bond atomRefs2="a3 a27" order="1"/> | |
| 77 | <bond atomRefs2="a4 a5" order="1"/> | |
| 78 | <bond atomRefs2="a4 a28" order="1"/> | |
| 79 | <bond atomRefs2="a4 a29" order="1"/> | |
| 80 | <bond atomRefs2="a5 a6" order="1"/> | |
| 81 | <bond atomRefs2="a5 a30" order="1"/> | |
| 82 | <bond atomRefs2="a5 a31" order="1"/> | |
| 83 | <bond atomRefs2="a6 a7" order="1"/> | |
| 84 | <bond atomRefs2="a6 a32" order="1"/> | |
| 85 | <bond atomRefs2="a6 a33" order="1"/> | |
| 86 | <bond atomRefs2="a7 a8" order="1"/> | |
| 87 | <bond atomRefs2="a7 a34" order="1"/> | |
| 88 | <bond atomRefs2="a7 a35" order="1"/> | |
| 89 | <bond atomRefs2="a8 a9" order="1"/> | |
| 90 | <bond atomRefs2="a8 a36" order="1"/> | |
| 91 | <bond atomRefs2="a8 a37" order="1"/> | |
| 92 | <bond atomRefs2="a9 a10" order="2"/> | |
| 93 | <bond atomRefs2="a9 a38" order="1"/> | |
| 94 | <bond atomRefs2="a10 a11" order="1"/> | |
| 95 | <bond atomRefs2="a10 a39" order="1"/> | |
| 96 | <bond atomRefs2="a11 a12" order="1"/> | |
| 97 | <bond atomRefs2="a11 a40" order="1"/> | |
| 98 | <bond atomRefs2="a11 a41" order="1"/> | |
| 99 | <bond atomRefs2="a12 a13" order="1"/> | |
| 100 | <bond atomRefs2="a12 a42" order="1"/> | |
| 101 | <bond atomRefs2="a12 a43" order="1"/> | |
| 102 | <bond atomRefs2="a13 a14" order="1"/> | |
| 103 | <bond atomRefs2="a13 a44" order="1"/> | |
| 104 | <bond atomRefs2="a13 a45" order="1"/> | |
| 105 | <bond atomRefs2="a14 a15" order="1"/> | |
| 106 | <bond atomRefs2="a14 a46" order="1"/> | |
| 107 | <bond atomRefs2="a14 a47" order="1"/> | |
| 108 | <bond atomRefs2="a15 a16" order="1"/> | |
| 109 | <bond atomRefs2="a15 a48" order="1"/> | |
| 110 | <bond atomRefs2="a15 a49" order="1"/> | |
| 111 | <bond atomRefs2="a16 a17" order="1"/> | |
| 112 | <bond atomRefs2="a16 a50" order="1"/> | |
| 113 | <bond atomRefs2="a16 a51" order="1"/> | |
| 114 | <bond atomRefs2="a17 a18" order="1"/> | |
| 115 | <bond atomRefs2="a17 a52" order="1"/> | |
| 116 | <bond atomRefs2="a17 a53" order="1"/> | |
| 117 | <bond atomRefs2="a18 a19" order="2"/> | |
| 118 | <bond atomRefs2="a18 a20" order="1"/> | |
| 119 | <bond atomRefs2="a20 a54" order="1"/> | |
| 120 | </bondArray> | |
| 121 | <propertyList> | |
| 122 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 123 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">282.4614</scalar> | |
| 124 | </property> | |
| 125 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 126 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">282.2558803</scalar> | |
| 127 | </property> | |
| 128 | <property dictRef="cml:mp" title="Melting point"> | |
| 129 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">13</scalar> | |
| 130 | </property> | |
| 131 | </propertyList> | |
| 132 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hexadecanoic_acid"> | |
| 7 | <formula concise=" C 16 H 32 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)"/> | |
| 9 | <name convention="IUPAC">Hexadecanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-1.885158" y3="-3.845053" z3="-0.864360"/> | |
| 12 | <atom id="a2" elementType="C" x3="-2.101004" y3="-5.208916" z3="-0.228747"/> | |
| 13 | <atom id="a3" elementType="C" x3="-2.892259" y3="-6.122829" z3="-1.151272"/> | |
| 14 | <atom id="a4" elementType="C" x3="-3.105278" y3="-7.484674" z3="-0.511227"/> | |
| 15 | <atom id="a5" elementType="C" x3="-3.884086" y3="-8.422608" z3="-1.394481"/> | |
| 16 | <atom id="a6" elementType="O" x3="-4.352018" y3="-8.254053" z3="-2.505902"/> | |
| 17 | <atom id="a7" elementType="O" x3="-4.094172" y3="-9.651403" z3="-0.859467"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.862944" y3="-3.383902" z3="-1.110913"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.358030" y3="-3.958500" z3="-1.833269"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.094230" y3="-2.926048" z3="0.052630"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.629211" y3="-5.096061" z3="0.739651"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.123657" y3="-5.670953" z3="0.017937"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.364899" y3="-6.235297" z3="-2.119875"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.869383" y3="-5.661129" z3="-1.398283"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.640185" y3="-7.378140" z3="0.454854"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.130124" y3="-7.953283" z3="-0.265716"/> | |
| 27 | <atom id="a17" elementType="H" x3="-4.590152" y3="-10.188297" z3="-1.469730"/> | |
| 28 | <atom id="a18" elementType="C" x3="-0.879013" y3="-1.563725" z3="-0.586567"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.116823" y3="-3.387089" z3="0.300287"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.621947" y3="-2.811017" z3="1.020879"/> | |
| 31 | <atom id="a21" elementType="C" x3="-0.088869" y3="-0.641387" z3="0.327687"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.856939" y3="-1.103731" z3="-0.834548"/> | |
| 33 | <atom id="a23" elementType="H" x3="-0.351706" y3="-1.679277" z3="-1.555076"/> | |
| 34 | <atom id="a24" elementType="C" x3="0.124885" y3="0.719983" z3="-0.313990"/> | |
| 35 | <atom id="a25" elementType="H" x3="0.889029" y3="-1.101044" z3="0.576043"/> | |
| 36 | <atom id="a26" elementType="H" x3="-0.616451" y3="-0.525102" z3="1.295878"/> | |
| 37 | <atom id="a27" elementType="C" x3="0.914447" y3="1.644476" z3="0.598490"/> | |
| 38 | <atom id="a28" elementType="H" x3="-0.853483" y3="1.178675" z3="-0.562439"/> | |
| 39 | <atom id="a29" elementType="H" x3="0.651978" y3="0.603264" z3="-1.282418"/> | |
| 40 | <atom id="a30" elementType="H" x3="1.892823" y3="1.186105" z3="0.847241"/> | |
| 41 | <atom id="a31" elementType="H" x3="0.387133" y3="1.761720" z3="1.566696"/> | |
| 42 | <atom id="a32" elementType="C" x3="1.126892" y3="3.005151" z3="-0.045043"/> | |
| 43 | <atom id="a33" elementType="C" x3="1.916194" y3="3.931321" z3="0.866008"/> | |
| 44 | <atom id="a34" elementType="H" x3="0.148098" y3="3.462911" z3="-0.293673"/> | |
| 45 | <atom id="a35" elementType="H" x3="1.653691" y3="2.887665" z3="-1.013573"/> | |
| 46 | <atom id="a36" elementType="H" x3="2.894885" y3="3.473746" z3="1.115089"/> | |
| 47 | <atom id="a37" elementType="H" x3="1.389023" y3="4.049557" z3="1.834192"/> | |
| 48 | <atom id="a38" elementType="C" x3="2.128056" y3="5.291430" z3="0.221034"/> | |
| 49 | <atom id="a39" elementType="C" x3="2.917376" y3="6.218131" z3="1.131373"/> | |
| 50 | <atom id="a40" elementType="H" x3="1.149178" y3="5.748858" z3="-0.027747"/> | |
| 51 | <atom id="a41" elementType="H" x3="2.654672" y3="5.173295" z3="-0.747491"/> | |
| 52 | <atom id="a42" elementType="H" x3="3.895876" y3="5.760767" z3="1.381637"/> | |
| 53 | <atom id="a43" elementType="H" x3="2.390163" y3="6.338119" z3="2.099320"/> | |
| 54 | <atom id="a44" elementType="C" x3="3.131703" y3="7.578450" z3="0.487023"/> | |
| 55 | <atom id="a45" elementType="C" x3="3.916765" y3="8.501800" z3="1.391047"/> | |
| 56 | <atom id="a46" elementType="H" x3="2.153238" y3="8.035101" z3="0.237248"/> | |
| 57 | <atom id="a47" elementType="H" x3="3.658329" y3="7.458100" z3="-0.480696"/> | |
| 58 | <atom id="a48" elementType="H" x3="4.906894" y3="8.090548" z3="1.628661"/> | |
| 59 | <atom id="a49" elementType="H" x3="3.398263" y3="8.672813" z3="2.343856"/> | |
| 60 | <atom id="a50" elementType="H" x3="4.072420" y3="9.481506" z3="0.921745"/> | |
| 61 | </atomArray> | |
| 62 | <bondArray> | |
| 63 | <bond atomRefs2="a1 a2" order="1"/> | |
| 64 | <bond atomRefs2="a1 a8" order="1"/> | |
| 65 | <bond atomRefs2="a1 a9" order="1"/> | |
| 66 | <bond atomRefs2="a1 a10" order="1"/> | |
| 67 | <bond atomRefs2="a2 a3" order="1"/> | |
| 68 | <bond atomRefs2="a2 a11" order="1"/> | |
| 69 | <bond atomRefs2="a2 a12" order="1"/> | |
| 70 | <bond atomRefs2="a3 a4" order="1"/> | |
| 71 | <bond atomRefs2="a3 a13" order="1"/> | |
| 72 | <bond atomRefs2="a3 a14" order="1"/> | |
| 73 | <bond atomRefs2="a4 a5" order="1"/> | |
| 74 | <bond atomRefs2="a4 a15" order="1"/> | |
| 75 | <bond atomRefs2="a4 a16" order="1"/> | |
| 76 | <bond atomRefs2="a5 a6" order="2"/> | |
| 77 | <bond atomRefs2="a5 a7" order="1"/> | |
| 78 | <bond atomRefs2="a7 a17" order="1"/> | |
| 79 | <bond atomRefs2="a10 a18" order="1"/> | |
| 80 | <bond atomRefs2="a10 a19" order="1"/> | |
| 81 | <bond atomRefs2="a10 a20" order="1"/> | |
| 82 | <bond atomRefs2="a18 a21" order="1"/> | |
| 83 | <bond atomRefs2="a18 a22" order="1"/> | |
| 84 | <bond atomRefs2="a18 a23" order="1"/> | |
| 85 | <bond atomRefs2="a21 a24" order="1"/> | |
| 86 | <bond atomRefs2="a21 a25" order="1"/> | |
| 87 | <bond atomRefs2="a21 a26" order="1"/> | |
| 88 | <bond atomRefs2="a24 a27" order="1"/> | |
| 89 | <bond atomRefs2="a24 a28" order="1"/> | |
| 90 | <bond atomRefs2="a24 a29" order="1"/> | |
| 91 | <bond atomRefs2="a27 a30" order="1"/> | |
| 92 | <bond atomRefs2="a27 a31" order="1"/> | |
| 93 | <bond atomRefs2="a27 a32" order="1"/> | |
| 94 | <bond atomRefs2="a32 a33" order="1"/> | |
| 95 | <bond atomRefs2="a32 a34" order="1"/> | |
| 96 | <bond atomRefs2="a32 a35" order="1"/> | |
| 97 | <bond atomRefs2="a33 a36" order="1"/> | |
| 98 | <bond atomRefs2="a33 a37" order="1"/> | |
| 99 | <bond atomRefs2="a33 a38" order="1"/> | |
| 100 | <bond atomRefs2="a38 a39" order="1"/> | |
| 101 | <bond atomRefs2="a38 a40" order="1"/> | |
| 102 | <bond atomRefs2="a38 a41" order="1"/> | |
| 103 | <bond atomRefs2="a39 a42" order="1"/> | |
| 104 | <bond atomRefs2="a39 a43" order="1"/> | |
| 105 | <bond atomRefs2="a39 a44" order="1"/> | |
| 106 | <bond atomRefs2="a44 a45" order="1"/> | |
| 107 | <bond atomRefs2="a44 a46" order="1"/> | |
| 108 | <bond atomRefs2="a44 a47" order="1"/> | |
| 109 | <bond atomRefs2="a45 a48" order="1"/> | |
| 110 | <bond atomRefs2="a45 a49" order="1"/> | |
| 111 | <bond atomRefs2="a45 a50" order="1"/> | |
| 112 | </bondArray> | |
| 113 | <propertyList> | |
| 114 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 115 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">256.4241</scalar> | |
| 116 | </property> | |
| 117 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 118 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">256.2402303</scalar> | |
| 119 | </property> | |
| 120 | <property dictRef="cml:mp" title="Melting point"> | |
| 121 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">62</scalar> | |
| 122 | </property> | |
| 123 | <property dictRef="cml:bp" title="Boiling point"> | |
| 124 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">271</scalar> | |
| 125 | </property> | |
| 126 | </propertyList> | |
| 127 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentanoic_acid"> | |
| 7 | <formula concise=" C 5 H 10 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)"/> | |
| 9 | <name convention="IUPAC">Pentanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.653482" y3="-0.129510" z3="0.036171"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.340303" y3="0.609057" z3="0.162281"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.159063" y3="-0.321524" z3="-0.065057"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.155143" y3="0.430579" z3="0.063760"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.353126" y3="-0.454794" z3="-0.152946"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.731713" y3="-0.945204" z3="0.767232"/> | |
| 17 | <atom id="a7" elementType="H" x3="3.505083" y3="0.542500" z3="0.201811"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.774591" y3="-0.573434" z3="-0.960902"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.306627" y3="1.446907" z3="-0.562460"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.264926" y3="1.078531" z3="1.163437"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.191555" y3="-1.160479" z3="0.658636"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.233250" y3="-0.791706" z3="-1.066068"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.194232" y3="1.267112" z3="-0.663885"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.235378" y3="0.899359" z3="1.066074"/> | |
| 25 | <atom id="a15" elementType="O" x3="-2.420485" y3="-1.643760" z3="-0.406510"/> | |
| 26 | <atom id="a16" elementType="O" x3="-3.546362" y3="0.181949" z3="-0.046844"/> | |
| 27 | <atom id="a17" elementType="H" x3="-4.255868" y3="-0.435582" z3="-0.194732"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a1 a6" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a1 a8" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a2 a9" order="1"/> | |
| 36 | <bond atomRefs2="a2 a10" order="1"/> | |
| 37 | <bond atomRefs2="a3 a4" order="1"/> | |
| 38 | <bond atomRefs2="a3 a11" order="1"/> | |
| 39 | <bond atomRefs2="a3 a12" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a4 a13" order="1"/> | |
| 42 | <bond atomRefs2="a4 a14" order="1"/> | |
| 43 | <bond atomRefs2="a5 a15" order="2"/> | |
| 44 | <bond atomRefs2="a5 a16" order="1"/> | |
| 45 | <bond atomRefs2="a16 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1317</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.0680796</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-19</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:bp" title="Boiling point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">185</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_octadecanoic_acid"> | |
| 7 | <formula concise=" C 18 H 36 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)"/> | |
| 9 | <name convention="IUPAC">Octadecanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="10.697794" y3="-0.124149" z3="-0.004791"/> | |
| 12 | <atom id="a2" elementType="C" x3="9.427172" y3="0.694615" z3="-0.039497"/> | |
| 13 | <atom id="a3" elementType="C" x3="8.192484" y3="-0.191557" z3="0.000319"/> | |
| 14 | <atom id="a4" elementType="C" x3="6.916040" y3="0.633036" z3="-0.034772"/> | |
| 15 | <atom id="a5" elementType="C" x3="5.683168" y3="-0.255228" z3="0.005686"/> | |
| 16 | <atom id="a6" elementType="C" x3="4.406245" y3="0.568792" z3="-0.029381"/> | |
| 17 | <atom id="a7" elementType="C" x3="3.173862" y3="-0.320219" z3="0.011097"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.896687" y3="0.503373" z3="-0.023989"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.664354" y3="-0.385710" z3="0.016466"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.612421" y3="0.438502" z3="-0.018664"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.845415" y3="-0.449650" z3="0.021749"/> | |
| 22 | <atom id="a12" elementType="C" x3="-3.121367" y3="0.375887" z3="-0.013451"/> | |
| 23 | <atom id="a13" elementType="C" x3="-4.355313" y3="-0.510910" z3="0.026884"/> | |
| 24 | <atom id="a14" elementType="C" x3="-5.629847" y3="0.316829" z3="-0.008456"/> | |
| 25 | <atom id="a15" elementType="C" x3="-6.865090" y3="-0.568176" z3="0.031714"/> | |
| 26 | <atom id="a16" elementType="C" x3="-8.136300" y3="0.265712" z3="-0.003806"/> | |
| 27 | <atom id="a17" elementType="C" x3="-9.368808" y3="-0.620699" z3="0.036126"/> | |
| 28 | <atom id="a18" elementType="C" x3="-10.658164" y3="0.168712" z3="0.003619"/> | |
| 29 | <atom id="a19" elementType="O" x3="-11.855454" y3="-0.468085" z3="0.033488"/> | |
| 30 | <atom id="a20" elementType="O" x3="-10.822598" y3="1.368329" z3="-0.048799"/> | |
| 31 | <atom id="a21" elementType="H" x3="11.586970" y3="0.518482" z3="-0.031673"/> | |
| 32 | <atom id="a22" elementType="H" x3="10.761811" y3="-0.808976" z3="-0.860853"/> | |
| 33 | <atom id="a23" elementType="H" x3="10.761563" y3="-0.734873" z3="0.905658"/> | |
| 34 | <atom id="a24" elementType="H" x3="9.408510" y3="1.325686" z3="-0.950348"/> | |
| 35 | <atom id="a25" elementType="H" x3="9.409980" y3="1.403096" z3="0.812580"/> | |
| 36 | <atom id="a26" elementType="H" x3="8.210816" y3="-0.823413" z3="0.911187"/> | |
| 37 | <atom id="a27" elementType="H" x3="8.209387" y3="-0.900338" z3="-0.852066"/> | |
| 38 | <atom id="a28" elementType="H" x3="6.898134" y3="1.264095" z3="-0.946254"/> | |
| 39 | <atom id="a29" elementType="H" x3="6.899909" y3="1.342280" z3="0.817342"/> | |
| 40 | <atom id="a30" elementType="H" x3="5.701291" y3="-0.886681" z3="0.916878"/> | |
| 41 | <atom id="a31" elementType="H" x3="5.699493" y3="-0.964156" z3="-0.846638"/> | |
| 42 | <atom id="a32" elementType="H" x3="4.387862" y3="1.199819" z3="-0.940881"/> | |
| 43 | <atom id="a33" elementType="H" x3="4.389638" y3="1.278008" z3="0.822751"/> | |
| 44 | <atom id="a34" elementType="H" x3="3.192237" y3="-0.951695" z3="0.922307"/> | |
| 45 | <atom id="a35" elementType="H" x3="3.190466" y3="-1.029184" z3="-0.841235"/> | |
| 46 | <atom id="a36" elementType="H" x3="1.878276" y3="1.134419" z3="-0.935514"/> | |
| 47 | <atom id="a37" elementType="H" x3="1.880009" y3="1.212625" z3="0.828153"/> | |
| 48 | <atom id="a38" elementType="H" x3="0.682668" y3="-1.017138" z3="0.927674"/> | |
| 49 | <atom id="a39" elementType="H" x3="0.680926" y3="-1.094617" z3="-0.835875"/> | |
| 50 | <atom id="a40" elementType="H" x3="-0.630405" y3="1.069527" z3="-0.930198"/> | |
| 51 | <atom id="a41" elementType="H" x3="-0.628686" y3="1.147746" z3="0.833479"/> | |
| 52 | <atom id="a42" elementType="H" x3="-1.827611" y3="-1.081112" z3="0.932964"/> | |
| 53 | <atom id="a43" elementType="H" x3="-1.829343" y3="-1.158599" z3="-0.830591"/> | |
| 54 | <atom id="a44" elementType="H" x3="-3.138610" y3="1.006904" z3="-0.925014"/> | |
| 55 | <atom id="a45" elementType="H" x3="-3.136912" y3="1.085118" z3="0.838724"/> | |
| 56 | <atom id="a46" elementType="H" x3="-4.338338" y3="-1.142260" z3="0.938126"/> | |
| 57 | <atom id="a47" elementType="H" x3="-4.340028" y3="-1.219771" z3="-0.825471"/> | |
| 58 | <atom id="a48" elementType="H" x3="-5.646473" y3="0.947914" z3="-0.920043"/> | |
| 59 | <atom id="a49" elementType="H" x3="-5.644860" y3="1.026082" z3="0.843774"/> | |
| 60 | <atom id="a50" elementType="H" x3="-6.848840" y3="-1.199500" z3="0.943171"/> | |
| 61 | <atom id="a51" elementType="H" x3="-6.850541" y3="-1.276868" z3="-0.820989"/> | |
| 62 | <atom id="a52" elementType="H" x3="-8.152779" y3="0.897260" z3="-0.914807"/> | |
| 63 | <atom id="a53" elementType="H" x3="-8.151274" y3="0.974982" z3="0.848127"/> | |
| 64 | <atom id="a54" elementType="H" x3="-9.356954" y3="-1.249838" z3="0.949921"/> | |
| 65 | <atom id="a55" elementType="H" x3="-9.359269" y3="-1.326056" z3="-0.820213"/> | |
| 66 | <atom id="a56" elementType="H" x3="-11.736042" y3="-1.408374" z3="0.074307"/> | |
| 67 | </atomArray> | |
| 68 | <bondArray> | |
| 69 | <bond atomRefs2="a1 a2" order="1"/> | |
| 70 | <bond atomRefs2="a1 a21" order="1"/> | |
| 71 | <bond atomRefs2="a1 a22" order="1"/> | |
| 72 | <bond atomRefs2="a1 a23" order="1"/> | |
| 73 | <bond atomRefs2="a2 a3" order="1"/> | |
| 74 | <bond atomRefs2="a2 a24" order="1"/> | |
| 75 | <bond atomRefs2="a2 a25" order="1"/> | |
| 76 | <bond atomRefs2="a3 a4" order="1"/> | |
| 77 | <bond atomRefs2="a3 a26" order="1"/> | |
| 78 | <bond atomRefs2="a3 a27" order="1"/> | |
| 79 | <bond atomRefs2="a4 a5" order="1"/> | |
| 80 | <bond atomRefs2="a4 a28" order="1"/> | |
| 81 | <bond atomRefs2="a4 a29" order="1"/> | |
| 82 | <bond atomRefs2="a5 a6" order="1"/> | |
| 83 | <bond atomRefs2="a5 a30" order="1"/> | |
| 84 | <bond atomRefs2="a5 a31" order="1"/> | |
| 85 | <bond atomRefs2="a6 a7" order="1"/> | |
| 86 | <bond atomRefs2="a6 a32" order="1"/> | |
| 87 | <bond atomRefs2="a6 a33" order="1"/> | |
| 88 | <bond atomRefs2="a7 a8" order="1"/> | |
| 89 | <bond atomRefs2="a7 a34" order="1"/> | |
| 90 | <bond atomRefs2="a7 a35" order="1"/> | |
| 91 | <bond atomRefs2="a8 a9" order="1"/> | |
| 92 | <bond atomRefs2="a8 a36" order="1"/> | |
| 93 | <bond atomRefs2="a8 a37" order="1"/> | |
| 94 | <bond atomRefs2="a9 a10" order="1"/> | |
| 95 | <bond atomRefs2="a9 a38" order="1"/> | |
| 96 | <bond atomRefs2="a9 a39" order="1"/> | |
| 97 | <bond atomRefs2="a10 a11" order="1"/> | |
| 98 | <bond atomRefs2="a10 a40" order="1"/> | |
| 99 | <bond atomRefs2="a10 a41" order="1"/> | |
| 100 | <bond atomRefs2="a11 a12" order="1"/> | |
| 101 | <bond atomRefs2="a11 a42" order="1"/> | |
| 102 | <bond atomRefs2="a11 a43" order="1"/> | |
| 103 | <bond atomRefs2="a12 a13" order="1"/> | |
| 104 | <bond atomRefs2="a12 a44" order="1"/> | |
| 105 | <bond atomRefs2="a12 a45" order="1"/> | |
| 106 | <bond atomRefs2="a13 a14" order="1"/> | |
| 107 | <bond atomRefs2="a13 a46" order="1"/> | |
| 108 | <bond atomRefs2="a13 a47" order="1"/> | |
| 109 | <bond atomRefs2="a14 a15" order="1"/> | |
| 110 | <bond atomRefs2="a14 a48" order="1"/> | |
| 111 | <bond atomRefs2="a14 a49" order="1"/> | |
| 112 | <bond atomRefs2="a15 a16" order="1"/> | |
| 113 | <bond atomRefs2="a15 a50" order="1"/> | |
| 114 | <bond atomRefs2="a15 a51" order="1"/> | |
| 115 | <bond atomRefs2="a16 a17" order="1"/> | |
| 116 | <bond atomRefs2="a16 a52" order="1"/> | |
| 117 | <bond atomRefs2="a16 a53" order="1"/> | |
| 118 | <bond atomRefs2="a17 a18" order="1"/> | |
| 119 | <bond atomRefs2="a17 a54" order="1"/> | |
| 120 | <bond atomRefs2="a17 a55" order="1"/> | |
| 121 | <bond atomRefs2="a18 a19" order="1"/> | |
| 122 | <bond atomRefs2="a18 a20" order="2"/> | |
| 123 | <bond atomRefs2="a19 a56" order="1"/> | |
| 124 | </bondArray> | |
| 125 | <propertyList> | |
| 126 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 127 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">284.4772</scalar> | |
| 128 | </property> | |
| 129 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 130 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">284.2715304</scalar> | |
| 131 | </property> | |
| 132 | <property dictRef="cml:mp" title="Melting point"> | |
| 133 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">68</scalar> | |
| 134 | </property> | |
| 135 | <property dictRef="cml:bp" title="Boiling point"> | |
| 136 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">361</scalar> | |
| 137 | </property> | |
| 138 | </propertyList> | |
| 139 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-bromopropane"> | |
| 7 | <formula concise=" C 3 H 7 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H7Br/c1-2-3-4/h2-3H2,1H3"/> | |
| 9 | <name convention="IUPAC">1-Bromopropane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.212558" y3="-0.032655" z3="0.016027"/> | |
| 12 | <atom id="a2" elementType="Br" x3="2.302736" y3="-1.337499" z3="-0.950816"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.455027" y3="-0.122217" z3="1.085875"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.198671" y3="-0.408054" z3="-0.322334"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.504581" y3="0.969801" z3="-0.332123"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.333547" y3="-0.381946" z3="-1.421862"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.191422" y3="0.511063" z3="0.353984"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.381219" y3="-1.460212" z3="-0.026466"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.222405" y3="0.229484" z3="0.105322"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.052039" y3="1.555546" z3="0.045038"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.095599" y3="0.476690" z3="1.447355"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="1"/> | |
| 25 | <bond atomRefs2="a1 a3" order="1"/> | |
| 26 | <bond atomRefs2="a1 a4" order="1"/> | |
| 27 | <bond atomRefs2="a1 a5" order="1"/> | |
| 28 | <bond atomRefs2="a4 a6" order="1"/> | |
| 29 | <bond atomRefs2="a4 a7" order="1"/> | |
| 30 | <bond atomRefs2="a4 a8" order="1"/> | |
| 31 | <bond atomRefs2="a7 a9" order="1"/> | |
| 32 | <bond atomRefs2="a7 a10" order="1"/> | |
| 33 | <bond atomRefs2="a7 a11" order="1"/> | |
| 34 | </bondArray> | |
| 35 | <propertyList> | |
| 36 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.9917</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">121.9731122</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:mp" title="Melting point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-110</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:bp" title="Boiling point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">71</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chloro-1_1_2_2_2-pentafluoroethane"> | |
| 7 | <formula concise=" C 2 F 5 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2ClF5/c3-1(4,5)2(6,7)8"/> | |
| 9 | <name convention="IUPAC">1-Chloro-1,1,2,2,2-pentafluoroethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.631373" y3="0.331465" z3="-0.350975"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.586028" y3="-0.342537" z3="0.430734"/> | |
| 13 | <atom id="a3" elementType="F" x3="-0.992293" y3="-0.382792" z3="-1.429714"/> | |
| 14 | <atom id="a4" elementType="F" x3="-1.723257" y3="0.444744" z3="0.423083"/> | |
| 15 | <atom id="a5" elementType="F" x3="-0.329453" y3="1.567807" z3="-0.780492"/> | |
| 16 | <atom id="a6" elementType="F" x3="0.226881" y3="-1.556003" z3="0.886605"/> | |
| 17 | <atom id="a7" elementType="Cl" x3="1.980626" y3="-0.437001" z3="-0.708806"/> | |
| 18 | <atom id="a8" elementType="F" x3="0.882841" y3="0.374317" z3="1.529566"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a1 a3" order="1"/> | |
| 23 | <bond atomRefs2="a1 a4" order="1"/> | |
| 24 | <bond atomRefs2="a1 a5" order="1"/> | |
| 25 | <bond atomRefs2="a2 a6" order="1"/> | |
| 26 | <bond atomRefs2="a2 a7" order="1"/> | |
| 27 | <bond atomRefs2="a2 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">154.4664</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">153.9608688</scalar> | |
| 35 | </property> | |
| 36 | </propertyList> | |
| 37 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chlorobutane"> | |
| 7 | <formula concise=" C 4 H 9 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3"/> | |
| 9 | <name convention="IUPAC">1-Chlorobutane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.864988" y3="0.582438" z3="-0.041325"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.708259" y3="-0.387497" z3="0.040529"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.626988" y3="0.335792" z3="-0.035165"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.779480" y3="-0.638249" z3="0.047032"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="-3.306566" y3="0.271047" z3="-0.045549"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.853176" y3="1.148409" z3="-0.982349"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.840337" y3="1.312629" z3="0.778573"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.768238" y3="-0.970598" z3="0.981105"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.779933" y3="-1.132625" z3="-0.776725"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.692720" y3="0.918722" z3="-0.975663"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.704509" y3="1.081217" z3="0.781558"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.771512" y3="-1.208755" z3="0.992693"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.760678" y3="-1.370831" z3="-0.779252"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.827522" y3="0.058300" z3="0.014537"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="1"/> | |
| 30 | <bond atomRefs2="a4 a5" order="1"/> | |
| 31 | <bond atomRefs2="a1 a6" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a2 a8" order="1"/> | |
| 34 | <bond atomRefs2="a2 a9" order="1"/> | |
| 35 | <bond atomRefs2="a3 a10" order="1"/> | |
| 36 | <bond atomRefs2="a3 a11" order="1"/> | |
| 37 | <bond atomRefs2="a4 a12" order="1"/> | |
| 38 | <bond atomRefs2="a4 a13" order="1"/> | |
| 39 | <bond atomRefs2="a1 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">92.5673</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">92.0392780</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-123</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:bp" title="Boiling point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">78</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chlorodecane"> | |
| 7 | <formula concise=" C 10 H 21 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H21Cl/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3"/> | |
| 9 | <name convention="IUPAC">1-Chlorodecane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.931735" y3="-0.254093" z3="0.036330"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.599938" y3="0.474804" z3="-0.039927"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.566476" y3="-0.496512" z3="0.042018"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.898445" y3="0.232148" z3="-0.034081"/> | |
| 15 | <atom id="a5" elementType="C" x3="-3.063997" y3="-0.740071" z3="0.047807"/> | |
| 16 | <atom id="a6" elementType="C" x3="-4.395179" y3="-0.009922" z3="-0.027920"/> | |
| 17 | <atom id="a7" elementType="C" x3="-5.551483" y3="-0.979725" z3="0.053490"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.098792" y3="0.716321" z3="-0.045760"/> | |
| 19 | <atom id="a9" elementType="C" x3="4.431362" y3="-0.011579" z3="0.031062"/> | |
| 20 | <atom id="a10" elementType="C" x3="5.594023" y3="0.951550" z3="-0.050725"/> | |
| 21 | <atom id="a11" elementType="Cl" x3="-7.074862" y3="-0.064252" z3="-0.037895"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.002027" y3="-1.000361" z3="-0.780668"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.990429" y3="-0.838024" z3="0.977057"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.541198" y3="1.058398" z3="-0.980852"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.529401" y3="1.221152" z3="0.777018"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.507405" y3="-1.080547" z3="0.982662"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.495796" y3="-1.242508" z3="-0.775213"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.957767" y3="0.815736" z3="-0.974993"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.969530" y3="0.978222" z3="0.783084"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.005114" y3="-1.324007" z3="0.988549"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.993808" y3="-1.485427" z3="-0.770064"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.459204" y3="0.573584" z3="-0.968240"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.470746" y3="0.735169" z3="0.789363"/> | |
| 34 | <atom id="a24" elementType="H" x3="-5.545517" y3="-1.551247" z3="0.998564"/> | |
| 35 | <atom id="a25" elementType="H" x3="-5.535614" y3="-1.711530" z3="-0.773560"/> | |
| 36 | <atom id="a26" elementType="H" x3="3.029157" y3="1.463240" z3="0.770661"/> | |
| 37 | <atom id="a27" elementType="H" x3="3.041323" y3="1.299690" z3="-0.986833"/> | |
| 38 | <atom id="a28" elementType="H" x3="4.500297" y3="-0.758087" z3="-0.785146"/> | |
| 39 | <atom id="a29" elementType="H" x3="4.488364" y3="-0.594793" z3="0.971726"/> | |
| 40 | <atom id="a30" elementType="H" x3="6.554019" y3="0.422962" z3="0.006849"/> | |
| 41 | <atom id="a31" elementType="H" x3="5.572472" y3="1.683147" z3="0.768009"/> | |
| 42 | <atom id="a32" elementType="H" x3="5.586406" y3="1.516560" z3="-0.992372"/> | |
| 43 | </atomArray> | |
| 44 | <bondArray> | |
| 45 | <bond atomRefs2="a1 a2" order="1"/> | |
| 46 | <bond atomRefs2="a2 a3" order="1"/> | |
| 47 | <bond atomRefs2="a3 a4" order="1"/> | |
| 48 | <bond atomRefs2="a4 a5" order="1"/> | |
| 49 | <bond atomRefs2="a5 a6" order="1"/> | |
| 50 | <bond atomRefs2="a6 a7" order="1"/> | |
| 51 | <bond atomRefs2="a1 a8" order="1"/> | |
| 52 | <bond atomRefs2="a8 a9" order="1"/> | |
| 53 | <bond atomRefs2="a9 a10" order="1"/> | |
| 54 | <bond atomRefs2="a7 a11" order="1"/> | |
| 55 | <bond atomRefs2="a1 a12" order="1"/> | |
| 56 | <bond atomRefs2="a1 a13" order="1"/> | |
| 57 | <bond atomRefs2="a2 a14" order="1"/> | |
| 58 | <bond atomRefs2="a2 a15" order="1"/> | |
| 59 | <bond atomRefs2="a3 a16" order="1"/> | |
| 60 | <bond atomRefs2="a3 a17" order="1"/> | |
| 61 | <bond atomRefs2="a4 a18" order="1"/> | |
| 62 | <bond atomRefs2="a4 a19" order="1"/> | |
| 63 | <bond atomRefs2="a5 a20" order="1"/> | |
| 64 | <bond atomRefs2="a5 a21" order="1"/> | |
| 65 | <bond atomRefs2="a6 a22" order="1"/> | |
| 66 | <bond atomRefs2="a6 a23" order="1"/> | |
| 67 | <bond atomRefs2="a7 a24" order="1"/> | |
| 68 | <bond atomRefs2="a7 a25" order="1"/> | |
| 69 | <bond atomRefs2="a8 a26" order="1"/> | |
| 70 | <bond atomRefs2="a8 a27" order="1"/> | |
| 71 | <bond atomRefs2="a9 a28" order="1"/> | |
| 72 | <bond atomRefs2="a9 a29" order="1"/> | |
| 73 | <bond atomRefs2="a10 a30" order="1"/> | |
| 74 | <bond atomRefs2="a10 a31" order="1"/> | |
| 75 | <bond atomRefs2="a10 a32" order="1"/> | |
| 76 | </bondArray> | |
| 77 | <propertyList> | |
| 78 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 79 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">176.7267</scalar> | |
| 80 | </property> | |
| 81 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 82 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">176.1331784</scalar> | |
| 83 | </property> | |
| 84 | <property dictRef="cml:mp" title="Melting point"> | |
| 85 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-31</scalar> | |
| 86 | </property> | |
| 87 | <property dictRef="cml:bp" title="Boiling point"> | |
| 88 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">223</scalar> | |
| 89 | </property> | |
| 90 | </propertyList> | |
| 91 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chloroheptane"> | |
| 7 | <formula concise=" C 7 H 15 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3"/> | |
| 9 | <name convention="IUPAC">1-Chloroheptane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.798877" y3="0.018108" z3="0.023666"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.473143" y3="0.741188" z3="-0.051889"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.305113" y3="-0.228574" z3="0.029744"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.026605" y3="0.500320" z3="-0.046397"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.192543" y3="-0.471409" z3="0.035567"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.523425" y3="0.259295" z3="-0.040612"/> | |
| 17 | <atom id="a7" elementType="C" x3="-3.680192" y3="-0.709951" z3="0.041053"/> | |
| 18 | <atom id="a8" elementType="Cl" x3="-5.203124" y3="0.206202" z3="-0.051632"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.915124" y3="-0.701529" z3="-0.797647"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.902584" y3="-0.540964" z3="0.963165"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.413306" y3="1.324494" z3="-0.992316"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.401503" y3="1.486877" z3="0.764860"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.364734" y3="-0.812692" z3="0.970228"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.376458" y3="-0.974496" z3="-0.787398"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.085737" y3="1.083857" z3="-0.987339"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.097456" y3="1.246487" z3="0.770707"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.134035" y3="-1.055090" z3="0.976477"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.122487" y3="-1.217012" z3="-0.782068"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.587066" y3="0.842429" z3="-0.981176"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.598749" y3="1.004744" z3="0.776360"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.674895" y3="-1.280746" z3="0.986548"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.664351" y3="-1.442343" z3="-0.785444"/> | |
| 33 | <atom id="a23" elementType="H" x3="4.639822" y3="0.720806" z3="-0.034458"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="1"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a3 a4" order="1"/> | |
| 39 | <bond atomRefs2="a4 a5" order="1"/> | |
| 40 | <bond atomRefs2="a5 a6" order="1"/> | |
| 41 | <bond atomRefs2="a6 a7" order="1"/> | |
| 42 | <bond atomRefs2="a7 a8" order="1"/> | |
| 43 | <bond atomRefs2="a1 a9" order="1"/> | |
| 44 | <bond atomRefs2="a1 a10" order="1"/> | |
| 45 | <bond atomRefs2="a2 a11" order="1"/> | |
| 46 | <bond atomRefs2="a2 a12" order="1"/> | |
| 47 | <bond atomRefs2="a3 a13" order="1"/> | |
| 48 | <bond atomRefs2="a3 a14" order="1"/> | |
| 49 | <bond atomRefs2="a4 a15" order="1"/> | |
| 50 | <bond atomRefs2="a4 a16" order="1"/> | |
| 51 | <bond atomRefs2="a5 a17" order="1"/> | |
| 52 | <bond atomRefs2="a5 a18" order="1"/> | |
| 53 | <bond atomRefs2="a6 a19" order="1"/> | |
| 54 | <bond atomRefs2="a6 a20" order="1"/> | |
| 55 | <bond atomRefs2="a7 a21" order="1"/> | |
| 56 | <bond atomRefs2="a7 a22" order="1"/> | |
| 57 | <bond atomRefs2="a1 a23" order="1"/> | |
| 58 | </bondArray> | |
| 59 | <propertyList> | |
| 60 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">134.6470</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">134.0862282</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:mp" title="Melting point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-69</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:bp" title="Boiling point"> | |
| 70 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">159</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chlorohexane"> | |
| 7 | <formula concise=" C 6 H 13 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3"/> | |
| 9 | <name convention="IUPAC">1-Chlorohexane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.103668" y3="0.709101" z3="-0.044749"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.944033" y3="-0.257606" z3="0.036821"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.609660" y3="0.467125" z3="-0.039139"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.554575" y3="-0.506455" z3="0.043000"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.886548" y3="0.222247" z3="-0.032991"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.042047" y3="-0.748434" z3="0.048826"/> | |
| 17 | <atom id="a7" elementType="Cl" x3="-4.566163" y3="0.165795" z3="-0.043650"/> | |
| 18 | <atom id="a8" elementType="H" x3="3.093767" y3="1.275053" z3="-0.985814"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.080603" y3="1.439716" z3="0.774832"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.003033" y3="-0.841185" z3="0.977143"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.014823" y3="-1.003303" z3="-0.779964"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.550104" y3="1.050641" z3="-0.980021"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.538232" y3="1.213396" z3="0.777759"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.495037" y3="-1.090072" z3="0.983902"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.483493" y3="-1.251987" z3="-0.774632"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.951084" y3="0.805311" z3="-0.973552"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.962754" y3="0.967626" z3="0.783976"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.035931" y3="-1.319230" z3="0.994338"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.025423" y3="-1.480817" z3="-0.777686"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.065135" y3="0.183076" z3="0.011601"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="1"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="1"/> | |
| 37 | <bond atomRefs2="a5 a6" order="1"/> | |
| 38 | <bond atomRefs2="a6 a7" order="1"/> | |
| 39 | <bond atomRefs2="a1 a8" order="1"/> | |
| 40 | <bond atomRefs2="a1 a9" order="1"/> | |
| 41 | <bond atomRefs2="a2 a10" order="1"/> | |
| 42 | <bond atomRefs2="a2 a11" order="1"/> | |
| 43 | <bond atomRefs2="a3 a12" order="1"/> | |
| 44 | <bond atomRefs2="a3 a13" order="1"/> | |
| 45 | <bond atomRefs2="a4 a14" order="1"/> | |
| 46 | <bond atomRefs2="a4 a15" order="1"/> | |
| 47 | <bond atomRefs2="a5 a16" order="1"/> | |
| 48 | <bond atomRefs2="a5 a17" order="1"/> | |
| 49 | <bond atomRefs2="a6 a18" order="1"/> | |
| 50 | <bond atomRefs2="a6 a19" order="1"/> | |
| 51 | <bond atomRefs2="a1 a20" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">120.6204</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">120.0705781</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:mp" title="Melting point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-94</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:bp" title="Boiling point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">134</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chlorononane"> | |
| 7 | <formula concise=" C 9 H 19 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H19Cl/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3"/> | |
| 9 | <name convention="IUPAC">1-Chlorononane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.551023" y3="-0.123447" z3="0.028342"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.219639" y3="0.605981" z3="-0.047872"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.052731" y3="-0.364726" z3="0.033975"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.278861" y3="0.364601" z3="-0.042201"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.444936" y3="-0.606979" z3="0.039662"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.775714" y3="0.123905" z3="-0.036245"/> | |
| 17 | <atom id="a7" elementType="C" x3="-4.932576" y3="-0.845230" z3="0.045176"/> | |
| 18 | <atom id="a8" elementType="C" x3="3.720013" y3="0.845239" z3="-0.053040"/> | |
| 19 | <atom id="a9" elementType="C" x3="5.045049" y3="0.120890" z3="0.022372"/> | |
| 20 | <atom id="a10" elementType="Cl" x3="-6.455454" y3="0.071087" z3="-0.046435"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.621883" y3="-0.869449" z3="-0.788791"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.610052" y3="-0.707780" z3="0.968741"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.161181" y3="1.189680" z3="-0.988759"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.149430" y3="1.352309" z3="0.769122"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.111486" y3="-0.948806" z3="0.974606"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.123134" y3="-1.110748" z3="-0.783250"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.337840" y3="0.948200" z3="-0.983128"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.349599" y3="1.110738" z3="0.774935"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.386463" y3="-1.190877" z3="0.980449"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.375089" y3="-1.352446" z3="-0.778142"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.839342" y3="0.707344" z3="-0.976636"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.850927" y3="0.869123" z3="0.780953"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.927006" y3="-1.416635" z3="0.990322"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.917049" y3="-1.577124" z3="-0.781796"/> | |
| 35 | <atom id="a25" elementType="H" x3="3.649045" y3="1.590830" z3="0.763867"/> | |
| 36 | <atom id="a26" elementType="H" x3="3.660748" y3="1.428871" z3="-0.993316"/> | |
| 37 | <atom id="a27" elementType="H" x3="5.160674" y3="-0.598501" z3="-0.799265"/> | |
| 38 | <atom id="a28" elementType="H" x3="5.148003" y3="-0.438768" z3="0.961624"/> | |
| 39 | <atom id="a29" elementType="H" x3="5.886768" y3="0.822719" z3="-0.035269"/> | |
| 40 | </atomArray> | |
| 41 | <bondArray> | |
| 42 | <bond atomRefs2="a1 a2" order="1"/> | |
| 43 | <bond atomRefs2="a2 a3" order="1"/> | |
| 44 | <bond atomRefs2="a3 a4" order="1"/> | |
| 45 | <bond atomRefs2="a4 a5" order="1"/> | |
| 46 | <bond atomRefs2="a5 a6" order="1"/> | |
| 47 | <bond atomRefs2="a6 a7" order="1"/> | |
| 48 | <bond atomRefs2="a1 a8" order="1"/> | |
| 49 | <bond atomRefs2="a8 a9" order="1"/> | |
| 50 | <bond atomRefs2="a7 a10" order="1"/> | |
| 51 | <bond atomRefs2="a1 a11" order="1"/> | |
| 52 | <bond atomRefs2="a1 a12" order="1"/> | |
| 53 | <bond atomRefs2="a2 a13" order="1"/> | |
| 54 | <bond atomRefs2="a2 a14" order="1"/> | |
| 55 | <bond atomRefs2="a3 a15" order="1"/> | |
| 56 | <bond atomRefs2="a3 a16" order="1"/> | |
| 57 | <bond atomRefs2="a4 a17" order="1"/> | |
| 58 | <bond atomRefs2="a4 a18" order="1"/> | |
| 59 | <bond atomRefs2="a5 a19" order="1"/> | |
| 60 | <bond atomRefs2="a5 a20" order="1"/> | |
| 61 | <bond atomRefs2="a6 a21" order="1"/> | |
| 62 | <bond atomRefs2="a6 a22" order="1"/> | |
| 63 | <bond atomRefs2="a7 a23" order="1"/> | |
| 64 | <bond atomRefs2="a7 a24" order="1"/> | |
| 65 | <bond atomRefs2="a8 a25" order="1"/> | |
| 66 | <bond atomRefs2="a8 a26" order="1"/> | |
| 67 | <bond atomRefs2="a9 a27" order="1"/> | |
| 68 | <bond atomRefs2="a9 a28" order="1"/> | |
| 69 | <bond atomRefs2="a9 a29" order="1"/> | |
| 70 | </bondArray> | |
| 71 | <propertyList> | |
| 72 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 73 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">162.7002</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 76 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">162.1175283</scalar> | |
| 77 | </property> | |
| 78 | <property dictRef="cml:mp" title="Melting point"> | |
| 79 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-39</scalar> | |
| 80 | </property> | |
| 81 | <property dictRef="cml:bp" title="Boiling point"> | |
| 82 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">203</scalar> | |
| 83 | </property> | |
| 84 | </propertyList> | |
| 85 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chlorooctane"> | |
| 7 | <formula concise=" C 8 H 17 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3"/> | |
| 9 | <name convention="IUPAC">1-Chlorooctane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.186442" y3="-0.132959" z3="0.033923"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.852817" y3="0.593049" z3="-0.042582"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.687055" y3="-0.378866" z3="0.039429"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.645224" y3="0.349229" z3="-0.036656"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.810599" y3="-0.623198" z3="0.045305"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.141849" y3="0.106878" z3="-0.030461"/> | |
| 17 | <atom id="a7" elementType="C" x3="-4.298190" y3="-0.862863" z3="0.050998"/> | |
| 18 | <atom id="a8" elementType="C" x3="4.347590" y3="0.831989" z3="-0.047876"/> | |
| 19 | <atom id="a9" elementType="Cl" x3="-5.821653" y3="0.052527" z3="-0.040388"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.256397" y3="-0.879182" z3="-0.782457"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.244492" y3="-0.716227" z3="0.974492"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.794467" y3="1.176548" z3="-0.983541"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.782289" y3="1.339735" z3="0.773996"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.746428" y3="-0.962859" z3="0.980079"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.758072" y3="-1.124870" z3="-0.777761"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.704681" y3="0.932789" z3="-0.977587"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.716450" y3="1.095353" z3="0.780462"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.751644" y3="-1.207101" z3="0.986060"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.740333" y3="-1.368619" z3="-0.772505"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.205849" y3="0.690302" z3="-0.970834"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.217392" y3="0.851993" z3="0.786800"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.292235" y3="-1.434303" z3="0.996115"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.282361" y3="-1.594655" z3="-0.776053"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.325315" y3="1.563130" z3="0.771249"/> | |
| 35 | <atom id="a25" elementType="H" x3="4.338740" y3="1.397447" z3="-0.989244"/> | |
| 36 | <atom id="a26" elementType="H" x3="5.308356" y3="0.304735" z3="0.009038"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a3 a4" order="1"/> | |
| 42 | <bond atomRefs2="a4 a5" order="1"/> | |
| 43 | <bond atomRefs2="a5 a6" order="1"/> | |
| 44 | <bond atomRefs2="a6 a7" order="1"/> | |
| 45 | <bond atomRefs2="a1 a8" order="1"/> | |
| 46 | <bond atomRefs2="a7 a9" order="1"/> | |
| 47 | <bond atomRefs2="a1 a10" order="1"/> | |
| 48 | <bond atomRefs2="a1 a11" order="1"/> | |
| 49 | <bond atomRefs2="a2 a12" order="1"/> | |
| 50 | <bond atomRefs2="a2 a13" order="1"/> | |
| 51 | <bond atomRefs2="a3 a14" order="1"/> | |
| 52 | <bond atomRefs2="a3 a15" order="1"/> | |
| 53 | <bond atomRefs2="a4 a16" order="1"/> | |
| 54 | <bond atomRefs2="a4 a17" order="1"/> | |
| 55 | <bond atomRefs2="a5 a18" order="1"/> | |
| 56 | <bond atomRefs2="a5 a19" order="1"/> | |
| 57 | <bond atomRefs2="a6 a20" order="1"/> | |
| 58 | <bond atomRefs2="a6 a21" order="1"/> | |
| 59 | <bond atomRefs2="a7 a22" order="1"/> | |
| 60 | <bond atomRefs2="a7 a23" order="1"/> | |
| 61 | <bond atomRefs2="a8 a24" order="1"/> | |
| 62 | <bond atomRefs2="a8 a25" order="1"/> | |
| 63 | <bond atomRefs2="a8 a26" order="1"/> | |
| 64 | </bondArray> | |
| 65 | <propertyList> | |
| 66 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">148.6736</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">148.1018782</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:mp" title="Melting point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-57</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:bp" title="Boiling point"> | |
| 76 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">182</scalar> | |
| 77 | </property> | |
| 78 | </propertyList> | |
| 79 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chloropentane"> | |
| 7 | <formula concise=" C 5 H 11 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3"/> | |
| 9 | <name convention="IUPAC">1-Chloropentane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.555011" y3="-0.074609" z3="0.023924"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.228682" y3="0.647292" z3="-0.051546"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.062013" y3="-0.323949" z3="0.030326"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.269207" y3="0.405883" z3="-0.045870"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.425535" y3="-0.563794" z3="0.035926"/> | |
| 16 | <atom id="a6" elementType="Cl" x3="-3.948936" y3="0.351617" z3="-0.057462"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.659774" y3="-0.633119" z3="0.963653"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.672027" y3="-0.794265" z3="-0.797276"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.167811" y3="1.230337" z3="-0.992099"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.156050" y3="1.392864" z3="0.765253"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.121600" y3="-0.907614" z3="0.971119"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.133249" y3="-1.069562" z3="-0.787144"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.333161" y3="0.988908" z3="-0.986494"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.344871" y3="1.151412" z3="0.771002"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.420210" y3="-1.134202" z3="0.981662"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.409206" y3="-1.296509" z3="-0.790289"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.394912" y3="0.629310" z3="-0.034685"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a3 a4" order="1"/> | |
| 33 | <bond atomRefs2="a4 a5" order="1"/> | |
| 34 | <bond atomRefs2="a5 a6" order="1"/> | |
| 35 | <bond atomRefs2="a1 a7" order="1"/> | |
| 36 | <bond atomRefs2="a1 a8" order="1"/> | |
| 37 | <bond atomRefs2="a2 a9" order="1"/> | |
| 38 | <bond atomRefs2="a2 a10" order="1"/> | |
| 39 | <bond atomRefs2="a3 a11" order="1"/> | |
| 40 | <bond atomRefs2="a3 a12" order="1"/> | |
| 41 | <bond atomRefs2="a4 a13" order="1"/> | |
| 42 | <bond atomRefs2="a4 a14" order="1"/> | |
| 43 | <bond atomRefs2="a5 a15" order="1"/> | |
| 44 | <bond atomRefs2="a5 a16" order="1"/> | |
| 45 | <bond atomRefs2="a1 a17" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">106.5938</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">106.0549280</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-99</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:bp" title="Boiling point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">107</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1-chloropropane"> | |
| 7 | <formula concise=" C 3 H 7 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H7Cl/c1-2-3-4/h2-3H2,1H3"/> | |
| 9 | <name convention="IUPAC">1-Chloropropane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.317381" y3="-0.139456" z3="0.021664"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.008951" y3="0.582300" z3="-0.053783"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.164785" y3="-0.388550" z3="0.028106"/> | |
| 14 | <atom id="a4" elementType="Cl" x3="-2.689925" y3="0.523611" z3="-0.065290"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.422907" y3="-0.697065" z3="0.961836"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.435014" y3="-0.858559" z3="-0.799927"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.075671" y3="1.164628" z3="-0.994031"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.087423" y3="1.327071" z3="0.762798"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.157700" y3="-0.958872" z3="0.973811"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.146492" y3="-1.121386" z3="-0.797881"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.155644" y3="0.566277" z3="-0.037303"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="1"/> | |
| 25 | <bond atomRefs2="a2 a3" order="1"/> | |
| 26 | <bond atomRefs2="a3 a4" order="1"/> | |
| 27 | <bond atomRefs2="a1 a5" order="1"/> | |
| 28 | <bond atomRefs2="a1 a6" order="1"/> | |
| 29 | <bond atomRefs2="a2 a7" order="1"/> | |
| 30 | <bond atomRefs2="a2 a8" order="1"/> | |
| 31 | <bond atomRefs2="a3 a9" order="1"/> | |
| 32 | <bond atomRefs2="a3 a10" order="1"/> | |
| 33 | <bond atomRefs2="a1 a11" order="1"/> | |
| 34 | </bondArray> | |
| 35 | <propertyList> | |
| 36 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">78.5407</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">78.0236279</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:mp" title="Melting point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-122</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:bp" title="Boiling point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">46</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_1_1-trichloroethane"> | |
| 7 | <formula concise=" C 2 H 3 Cl 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H3Cl3/c1-2(3,4)5/h1H3"/> | |
| 9 | <name convention="IUPAC">1,1,1-Trichloroethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.556348" y3="0.283354" z3="0.222923"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.703399" y3="-0.358261" z3="-0.281761"/> | |
| 13 | <atom id="a3" elementType="Cl" x3="-1.955137" y3="-0.730888" z3="-0.110558"/> | |
| 14 | <atom id="a4" elementType="Cl" x3="-0.476059" y3="0.543762" z3="1.961380"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="-0.819746" y3="1.842829" z3="-0.548534"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.869291" y3="-1.332437" z3="0.196658"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.578046" y3="0.271888" z3="-0.073473"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.656553" y3="-0.520247" z3="-1.366635"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a1 a3" order="1"/> | |
| 23 | <bond atomRefs2="a1 a4" order="1"/> | |
| 24 | <bond atomRefs2="a1 a5" order="1"/> | |
| 25 | <bond atomRefs2="a2 a6" order="1"/> | |
| 26 | <bond atomRefs2="a2 a7" order="1"/> | |
| 27 | <bond atomRefs2="a2 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">133.4042</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">131.9300331</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-33</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">75</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_1_1_2_2-pentafluoroethane"> | |
| 7 | <formula concise=" C 2 H 1 F 5 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2HF5/c3-1(4)2(5,6)7/h1H"/> | |
| 9 | <name convention="IUPAC">1,1,1,2,2-Pentafluoroethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.768917" y3="-0.024548" z3="-0.018557"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.834836" y3="-0.032754" z3="0.037868"/> | |
| 13 | <atom id="a3" elementType="F" x3="1.252567" y3="-0.950531" z3="-0.900430"/> | |
| 14 | <atom id="a4" elementType="F" x3="1.323688" y3="-0.337049" z3="1.191248"/> | |
| 15 | <atom id="a5" elementType="F" x3="1.309710" y3="1.172026" z3="-0.387996"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.156195" y3="-1.068297" z3="0.352443"/> | |
| 17 | <atom id="a7" elementType="F" x3="-1.366500" y3="0.316677" z3="-1.172710"/> | |
| 18 | <atom id="a8" elementType="F" x3="-1.297350" y3="0.924476" z3="0.898134"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a1 a3" order="1"/> | |
| 23 | <bond atomRefs2="a1 a4" order="1"/> | |
| 24 | <bond atomRefs2="a1 a5" order="1"/> | |
| 25 | <bond atomRefs2="a2 a6" order="1"/> | |
| 26 | <bond atomRefs2="a2 a7" order="1"/> | |
| 27 | <bond atomRefs2="a2 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">120.0214</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">119.9998411</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-103</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-48</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_1_1_2_2_2-hexafluoroethane"> | |
| 7 | <formula concise=" C 2 F 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2F6/c3-1(4,5)2(6,7)8"/> | |
| 9 | <name convention="IUPAC">1,1,1,2,2,2-Hexafluoroethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="F" x3="0.648207" y3="1.213040" z3="-1.157794"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.698478" y3="0.122737" z3="-0.378412"/> | |
| 13 | <atom id="a3" elementType="F" x3="1.703366" y3="0.296907" z3="0.492586"/> | |
| 14 | <atom id="a4" elementType="F" x3="1.020512" y3="-0.917341" z3="-1.161479"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.698451" y3="-0.122712" z3="0.378382"/> | |
| 16 | <atom id="a6" elementType="F" x3="-1.020613" y3="0.917214" z3="1.161658"/> | |
| 17 | <atom id="a7" elementType="F" x3="-1.703328" y3="-0.296723" z3="-0.492568"/> | |
| 18 | <atom id="a8" elementType="F" x3="-0.648172" y3="-1.213123" z3="1.157626"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a2 a3" order="1"/> | |
| 23 | <bond atomRefs2="a2 a4" order="1"/> | |
| 24 | <bond atomRefs2="a2 a5" order="1"/> | |
| 25 | <bond atomRefs2="a5 a6" order="1"/> | |
| 26 | <bond atomRefs2="a5 a7" order="1"/> | |
| 27 | <bond atomRefs2="a5 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">138.0118</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">137.9904193</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-100</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-78</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_1_2_2-tetrachloroethane"> | |
| 7 | <formula concise=" C 2 H 2 Cl 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H2Cl4/c3-1(4)2(5)6/h1-2H"/> | |
| 9 | <name convention="IUPAC">1,1,2,2-Tetrachloroethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.688232" y3="0.076497" z3="-0.299368"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.688241" y3="-0.076408" z3="0.299347"/> | |
| 13 | <atom id="a3" elementType="Cl" x3="1.379008" y3="1.618759" z3="0.204742"/> | |
| 14 | <atom id="a4" elementType="Cl" x3="1.739196" y3="-1.200196" z3="0.313333"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="-1.739472" y3="1.199959" z3="-0.313471"/> | |
| 16 | <atom id="a6" elementType="Cl" x3="-1.378757" y3="-1.618827" z3="-0.204565"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.655869" y3="0.029517" z3="-1.411554"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.655836" y3="-0.029302" z3="1.411536"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a1 a3" order="1"/> | |
| 23 | <bond atomRefs2="a1 a4" order="1"/> | |
| 24 | <bond atomRefs2="a1 a7" order="1"/> | |
| 25 | <bond atomRefs2="a2 a5" order="1"/> | |
| 26 | <bond atomRefs2="a2 a6" order="1"/> | |
| 27 | <bond atomRefs2="a2 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">167.8493</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">165.8910608</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-43</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">146</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_3-dichloropropane"> | |
| 7 | <formula concise=" C 3 H 6 Cl 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H6Cl2/c4-2-1-3-5/h1-3H2"/> | |
| 9 | <name convention="IUPAC">1,3-Dichloropropane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.224134" y3="-0.387124" z3="0.008532"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.033112" y3="0.544002" z3="0.014612"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.261989" y3="-0.234812" z3="-0.025520"/> | |
| 14 | <atom id="a4" elementType="Cl" x3="-2.618066" y3="0.913086" z3="-0.014384"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="2.709320" y3="0.586757" z3="0.058696"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.249007" y3="-1.017457" z3="-0.898277"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.220552" y3="-1.065805" z3="0.880121"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.087399" y3="1.236661" z3="-0.849159"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.060442" y3="1.190987" z3="0.914344"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.365082" y3="-0.907344" z3="0.844735"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.338828" y3="-0.858951" z3="-0.933701"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="1"/> | |
| 25 | <bond atomRefs2="a2 a3" order="1"/> | |
| 26 | <bond atomRefs2="a3 a4" order="1"/> | |
| 27 | <bond atomRefs2="a1 a5" order="1"/> | |
| 28 | <bond atomRefs2="a1 a6" order="1"/> | |
| 29 | <bond atomRefs2="a1 a7" order="1"/> | |
| 30 | <bond atomRefs2="a2 a8" order="1"/> | |
| 31 | <bond atomRefs2="a2 a9" order="1"/> | |
| 32 | <bond atomRefs2="a3 a10" order="1"/> | |
| 33 | <bond atomRefs2="a3 a11" order="1"/> | |
| 34 | </bondArray> | |
| 35 | <propertyList> | |
| 36 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.9857</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">111.9846556</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:mp" title="Melting point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-99</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:bp" title="Boiling point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">120</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_4-dichlorobut-2-yne"> | |
| 7 | <formula concise=" C 4 H 4 Cl 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H4Cl2/c5-3-1-2-4-6/h3-4H2"/> | |
| 9 | <name convention="IUPAC">1,4-Dichlorobut-2-yne</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.592912" y3="0.010933" z3="-0.063565"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.592906" y3="-0.010353" z3="0.064237"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.014773" y3="0.036169" z3="-0.216945"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.014828" y3="-0.036206" z3="0.217013"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="2.778194" y3="0.059322" z3="1.398121"/> | |
| 16 | <atom id="a6" elementType="Cl" x3="-2.777377" y3="-0.058110" z3="-1.398485"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.335230" y3="0.934238" z3="-0.774875"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.367858" y3="-0.855998" z3="-0.764521"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.368781" y3="0.855153" z3="0.765386"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.335076" y3="-0.935148" z3="0.773634"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="3"/> | |
| 24 | <bond atomRefs2="a1 a3" order="1"/> | |
| 25 | <bond atomRefs2="a2 a4" order="1"/> | |
| 26 | <bond atomRefs2="a3 a5" order="1"/> | |
| 27 | <bond atomRefs2="a4 a6" order="1"/> | |
| 28 | <bond atomRefs2="a3 a7" order="1"/> | |
| 29 | <bond atomRefs2="a3 a8" order="1"/> | |
| 30 | <bond atomRefs2="a4 a9" order="1"/> | |
| 31 | <bond atomRefs2="a4 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.9806</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">121.9690055</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:bp" title="Boiling point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">166</scalar> | |
| 42 | </property> | |
| 43 | </propertyList> | |
| 44 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-bromo-2-methylpropane"> | |
| 7 | <formula concise=" C 4 H 9 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H9Br/c1-4(2,3)5/h1-3H3"/> | |
| 9 | <name convention="IUPAC">2-Bromo-2-methylpropane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.174825" y3="-0.037459" z3="-0.138092"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.008607" y3="-0.002170" z3="-1.059962"/> | |
| 13 | <atom id="a3" elementType="Br" x3="-1.693142" y3="-0.362948" z3="-1.337556"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.199756" y3="-1.210351" z3="0.797495"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.502094" y3="1.278295" z3="0.504828"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.115234" y3="-0.951764" z3="-1.600644"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.939543" y3="0.177060" z3="-0.505707"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.902175" y3="0.794796" z3="-1.807603"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.088231" y3="-2.154686" z3="0.248662"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.149505" y3="-1.256153" z3="1.346458"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.613008" y3="-1.149677" z3="1.533492"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.601520" y3="2.070767" z3="-0.248539"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.281204" y3="1.581414" z3="1.212301"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.450698" y3="1.222877" z3="1.054868"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a1 a3" order="1"/> | |
| 29 | <bond atomRefs2="a1 a4" order="1"/> | |
| 30 | <bond atomRefs2="a1 a5" order="1"/> | |
| 31 | <bond atomRefs2="a2 a6" order="1"/> | |
| 32 | <bond atomRefs2="a2 a7" order="1"/> | |
| 33 | <bond atomRefs2="a2 a8" order="1"/> | |
| 34 | <bond atomRefs2="a4 a9" order="1"/> | |
| 35 | <bond atomRefs2="a4 a10" order="1"/> | |
| 36 | <bond atomRefs2="a4 a11" order="1"/> | |
| 37 | <bond atomRefs2="a5 a12" order="1"/> | |
| 38 | <bond atomRefs2="a5 a13" order="1"/> | |
| 39 | <bond atomRefs2="a5 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">137.0183</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">135.9887623</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-20</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:bp" title="Boiling point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">72</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-bromopropane"> | |
| 7 | <formula concise=" C 3 H 7 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H7Br/c1-3(2)4/h3H,1-2H3"/> | |
| 9 | <name convention="IUPAC">2-Bromopropane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.258819" y3="-0.002324" z3="0.289705"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.155991" y3="0.477812" z3="0.227668"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.150265" y3="-0.530223" z3="-0.253162"/> | |
| 14 | <atom id="a4" elementType="Br" x3="-0.133492" y3="1.833846" z3="-1.191083"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.578948" y3="-0.430653" z3="-0.669682"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.384129" y3="-0.775724" z3="1.059246"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.942554" y3="0.822830" z3="0.526893"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.478330" y3="0.993452" z3="1.156358"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.260087" y3="-1.355382" z3="0.463140"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.848738" y3="-0.962262" z3="-1.216908"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.137547" y3="-0.071371" z3="-0.392176"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="1"/> | |
| 25 | <bond atomRefs2="a2 a3" order="1"/> | |
| 26 | <bond atomRefs2="a2 a4" order="1"/> | |
| 27 | <bond atomRefs2="a1 a5" order="1"/> | |
| 28 | <bond atomRefs2="a1 a6" order="1"/> | |
| 29 | <bond atomRefs2="a1 a7" order="1"/> | |
| 30 | <bond atomRefs2="a2 a8" order="1"/> | |
| 31 | <bond atomRefs2="a3 a9" order="1"/> | |
| 32 | <bond atomRefs2="a3 a10" order="1"/> | |
| 33 | <bond atomRefs2="a3 a11" order="1"/> | |
| 34 | </bondArray> | |
| 35 | <propertyList> | |
| 36 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.9917</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">121.9731122</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:mp" title="Melting point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-89</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:bp" title="Boiling point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">59</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-chloro-2-methylpropane"> | |
| 7 | <formula concise=" C 4 H 9 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H9Cl/c1-4(2,3)5/h1-3H3"/> | |
| 9 | <name convention="IUPAC">2-Chloro-2-methylpropane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.991030" y3="-0.997365" z3="-0.368771"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.083505" y3="0.068325" z3="-0.305963"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.332226" y3="-0.429872" z3="0.391671"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.431637" y3="1.353353" z3="0.308612"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="-0.548260" y3="0.448654" z3="-2.009887"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.324307" y3="-1.279660" z3="0.638484"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.869442" y3="-0.645512" z3="-0.925402"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.624116" y3="-1.904728" z3="-0.866007"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.123039" y3="-0.681977" z3="1.439531"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.729148" y3="-1.329831" z3="-0.095866"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.124535" y3="0.329995" z3="0.382294"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.302656" y3="1.736114" z3="-0.239178"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.735296" y3="1.196121" z3="1.351871"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.337771" y3="2.136381" z3="0.298612"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a2 a4" order="1"/> | |
| 30 | <bond atomRefs2="a2 a5" order="1"/> | |
| 31 | <bond atomRefs2="a1 a6" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a1 a8" order="1"/> | |
| 34 | <bond atomRefs2="a3 a9" order="1"/> | |
| 35 | <bond atomRefs2="a3 a10" order="1"/> | |
| 36 | <bond atomRefs2="a3 a11" order="1"/> | |
| 37 | <bond atomRefs2="a4 a12" order="1"/> | |
| 38 | <bond atomRefs2="a4 a13" order="1"/> | |
| 39 | <bond atomRefs2="a4 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">92.5673</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">92.0392780</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-25</scalar> | |
| 50 | </property> | |
| 51 | </propertyList> | |
| 52 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-chloropropane"> | |
| 7 | <formula concise=" C 3 H 7 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H7Cl/c1-3(2)4/h3H,1-2H3"/> | |
| 9 | <name convention="IUPAC">2-Chloropropane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.254443" y3="0.000611" z3="0.276756"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.152840" y3="0.531858" z3="0.160178"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.142194" y3="-0.525621" z3="-0.262929"/> | |
| 14 | <atom id="a4" elementType="Cl" x3="-0.153112" y3="1.818625" z3="-1.093291"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.599482" y3="-0.441132" z3="-0.667657"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.318316" y3="-0.777183" z3="1.048815"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.959936" y3="0.797204" z3="0.545551"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.472897" y3="1.012433" z3="1.112545"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.200114" y3="-1.330286" z3="0.481564"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.861804" y3="-0.981362" z3="-1.221988"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.149215" y3="-0.105147" z3="-0.379544"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="1"/> | |
| 25 | <bond atomRefs2="a2 a3" order="1"/> | |
| 26 | <bond atomRefs2="a2 a4" order="1"/> | |
| 27 | <bond atomRefs2="a1 a5" order="1"/> | |
| 28 | <bond atomRefs2="a1 a6" order="1"/> | |
| 29 | <bond atomRefs2="a1 a7" order="1"/> | |
| 30 | <bond atomRefs2="a2 a8" order="1"/> | |
| 31 | <bond atomRefs2="a3 a9" order="1"/> | |
| 32 | <bond atomRefs2="a3 a10" order="1"/> | |
| 33 | <bond atomRefs2="a3 a11" order="1"/> | |
| 34 | </bondArray> | |
| 35 | <propertyList> | |
| 36 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">78.5407</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">78.0236279</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:mp" title="Melting point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-117</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:bp" title="Boiling point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">35</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-bromobutane"> | |
| 7 | <formula concise=" C 4 H 9 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3/t4-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Bromobutane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.877844" y3="0.386111" z3="0.061213"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.612829" y3="-0.434100" z3="0.013169"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.605521" y3="0.456701" z3="-0.127850"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.896758" y3="-0.266551" z3="0.154613"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.777442" y3="-0.268473" z3="0.160293"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.845554" y3="1.072172" z3="0.944193"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.988268" y3="1.007144" z3="-0.860669"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.523697" y3="-1.052402" z3="0.942562"/> | |
| 19 | <atom id="a9" elementType="Br" x3="0.716425" y3="-1.763248" z3="-1.416007"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.635758" y3="0.905669" z3="-1.155738"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.496716" y3="1.308838" z3="0.598310"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.069329" y3="-1.085277" z3="-0.585085"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.753507" y3="0.447752" z3="0.093112"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.884472" y3="-0.714338" z3="1.177885"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="1"/> | |
| 30 | <bond atomRefs2="a1 a5" order="1"/> | |
| 31 | <bond atomRefs2="a1 a6" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a2 a8" order="1"/> | |
| 34 | <bond atomRefs2="a2 a9" order="1"/> | |
| 35 | <bond atomRefs2="a3 a10" order="1"/> | |
| 36 | <bond atomRefs2="a3 a11" order="1"/> | |
| 37 | <bond atomRefs2="a4 a12" order="1"/> | |
| 38 | <bond atomRefs2="a4 a13" order="1"/> | |
| 39 | <bond atomRefs2="a4 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">137.0183</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">135.9887623</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-112</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:bp" title="Boiling point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">91</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2S-2-chlorobutane"> | |
| 7 | <formula concise=" C 4 H 9 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3/t4-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(2S)-2-Chlorobutane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.885411" y3="0.370933" z3="0.045894"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.610103" y3="-0.436613" z3="0.019858"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.607762" y3="0.457484" z3="-0.120814"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.896703" y3="-0.276301" z3="0.143327"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.776548" y3="-0.298146" z3="0.119729"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.878715" y3="1.052332" z3="0.931911"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.982657" y3="0.990847" z3="-0.877959"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.525535" y3="-1.062773" z3="0.945892"/> | |
| 19 | <atom id="a9" elementType="Cl" x3="0.679173" y3="-1.616160" z3="-1.306236"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.629519" y3="0.908409" z3="-1.148031"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.504028" y3="1.303685" z3="0.611335"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.033410" y3="-1.112341" z3="-0.584720"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.762018" y3="0.422924" z3="0.044787"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.904700" y3="-0.704281" z3="1.175026"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="1"/> | |
| 30 | <bond atomRefs2="a1 a5" order="1"/> | |
| 31 | <bond atomRefs2="a1 a6" order="1"/> | |
| 32 | <bond atomRefs2="a1 a7" order="1"/> | |
| 33 | <bond atomRefs2="a2 a8" order="1"/> | |
| 34 | <bond atomRefs2="a2 a9" order="1"/> | |
| 35 | <bond atomRefs2="a3 a10" order="1"/> | |
| 36 | <bond atomRefs2="a3 a11" order="1"/> | |
| 37 | <bond atomRefs2="a4 a12" order="1"/> | |
| 38 | <bond atomRefs2="a4 a13" order="1"/> | |
| 39 | <bond atomRefs2="a4 a14" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">92.5673</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">92.0392780</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-140</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:bp" title="Boiling point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-69</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_3-chloropropene"> | |
| 7 | <formula concise=" C 3 H 5 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H5Cl/c1-2-3-4/h2H,1,3H2"/> | |
| 9 | <name convention="IUPAC">3-Chloropropene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.391234" y3="-0.177926" z3="0.185353"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.277689" y3="0.430687" z3="-0.205710"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.059431" y3="-0.196152" z3="-0.110019"/> | |
| 14 | <atom id="a4" elementType="Cl" x3="-2.167769" y3="0.948552" z3="0.691788"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.369600" y3="0.285460" z3="0.101476"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.407366" y3="-1.176969" z3="0.613416"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.297658" y3="1.443996" z3="-0.625583"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.057069" y3="-1.139262" z3="0.464820"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.459277" y3="-0.418386" z3="-1.115541"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="2"/> | |
| 23 | <bond atomRefs2="a2 a3" order="1"/> | |
| 24 | <bond atomRefs2="a3 a4" order="1"/> | |
| 25 | <bond atomRefs2="a1 a5" order="1"/> | |
| 26 | <bond atomRefs2="a1 a6" order="1"/> | |
| 27 | <bond atomRefs2="a2 a7" order="1"/> | |
| 28 | <bond atomRefs2="a3 a8" order="1"/> | |
| 29 | <bond atomRefs2="a3 a9" order="1"/> | |
| 30 | </bondArray> | |
| 31 | <propertyList> | |
| 32 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 33 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">76.5248</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 36 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">76.0079778</scalar> | |
| 37 | </property> | |
| 38 | <property dictRef="cml:mp" title="Melting point"> | |
| 39 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-134</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:bp" title="Boiling point"> | |
| 42 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">45</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "haloalkanes") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_R-epichlorohydrin"> | |
| 7 | <formula concise=" C 3 H 5 O 1 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m0/s1"/> | |
| 9 | <name convention="IUPAC">(R)-2-(Chloromethyl)oxirane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.407469" y3="0.250342" z3="-0.024004"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.117273" y3="-0.427831" z3="0.280445"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.779704" y3="0.401145" z3="1.251137"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.168233" y3="0.089634" z3="-0.299927"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="-2.531904" y3="-0.659195" z3="0.556967"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.448272" y3="1.147953" z3="-0.653458"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.353905" y3="-0.302880" z3="-0.042169"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.091965" y3="-1.508213" z3="0.523376"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.234947" y3="-0.178616" z3="-1.369144"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.263505" y3="1.187662" z3="-0.223224"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a1 a3" order="1"/> | |
| 25 | <bond atomRefs2="a3 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a4" order="1"/> | |
| 27 | <bond atomRefs2="a4 a5" order="1"/> | |
| 28 | <bond atomRefs2="a1 a6" order="1"/> | |
| 29 | <bond atomRefs2="a1 a7" order="1"/> | |
| 30 | <bond atomRefs2="a2 a8" order="1"/> | |
| 31 | <bond atomRefs2="a4 a9" order="1"/> | |
| 32 | <bond atomRefs2="a4 a10" order="1"/> | |
| 33 | </bondArray> | |
| 34 | <propertyList> | |
| 35 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 36 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">92.5242</scalar> | |
| 37 | </property> | |
| 38 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">92.0028925</scalar> | |
| 40 | </property> | |
| 41 | </propertyList> | |
| 42 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_bromocyclohexane"> | |
| 7 | <formula concise=" C 6 H 11 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2"/> | |
| 9 | <name convention="IUPAC">Bromocyclohexane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.949226" y3="0.352931" z3="1.024099"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.439120" y3="0.925713" z3="0.991433"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.475326" y3="0.039303" z3="0.350101"/> | |
| 14 | <atom id="a4" elementType="Br" x3="-0.262354" y3="2.501234" z3="-0.175465"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.446907" y3="-0.029861" z3="-0.364038"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.953270" y3="-0.531381" z3="1.693666"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.642098" y3="1.084582" z3="1.483204"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.766567" y3="1.319111" z3="1.976608"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.105106" y3="-0.423633" z3="1.136505"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.853433" y3="-1.055294" z3="-0.507561"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.173525" y3="0.651953" z3="-0.255850"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.235358" y3="-0.800345" z3="-0.263257"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.939378" y3="0.845934" z3="-0.831130"/> | |
| 24 | <atom id="a14" elementType="C" x3="0.335949" y3="-0.522006" z3="-1.284790"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.612693" y3="-1.465515" z3="-1.200494"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.536974" y3="-1.906347" z3="0.128176"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.725045" y3="-1.299497" z3="-1.968775"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.002133" y3="0.313118" z3="-1.932433"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a2 a4" order="1"/> | |
| 34 | <bond atomRefs2="a1 a5" order="1"/> | |
| 35 | <bond atomRefs2="a1 a6" order="1"/> | |
| 36 | <bond atomRefs2="a1 a7" order="1"/> | |
| 37 | <bond atomRefs2="a2 a8" order="1"/> | |
| 38 | <bond atomRefs2="a3 a9" order="1"/> | |
| 39 | <bond atomRefs2="a3 a10" order="1"/> | |
| 40 | <bond atomRefs2="a3 a11" order="1"/> | |
| 41 | <bond atomRefs2="a5 a12" order="1"/> | |
| 42 | <bond atomRefs2="a5 a13" order="1"/> | |
| 43 | <bond atomRefs2="a5 a14" order="1"/> | |
| 44 | <bond atomRefs2="a10 a15" order="1"/> | |
| 45 | <bond atomRefs2="a10 a16" order="1"/> | |
| 46 | <bond atomRefs2="a14 a10" order="1"/> | |
| 47 | <bond atomRefs2="a14 a17" order="1"/> | |
| 48 | <bond atomRefs2="a14 a18" order="1"/> | |
| 49 | </bondArray> | |
| 50 | <propertyList> | |
| 51 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">163.0555</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">162.0044124</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:mp" title="Melting point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-56</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:bp" title="Boiling point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">166</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_bromoethane"> | |
| 7 | <formula concise=" C 2 H 5 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H5Br/c1-2-3/h2H2,1H3"/> | |
| 9 | <name convention="IUPAC">Bromoethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.641178" y3="0.247919" z3="0.250012"/> | |
| 12 | <atom id="a2" elementType="Br" x3="1.711423" y3="-1.069613" z3="-0.727866"/> | |
| 13 | <atom id="a3" elementType="H" x3="0.866082" y3="0.124445" z3="1.319946"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.766165" y3="-0.071792" z3="-0.117849"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.975092" y3="1.245756" z3="-0.071616"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.923609" y3="0.012501" z3="-1.201156"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.473415" y3="0.607885" z3="0.376125"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.030585" y3="-1.097100" z3="0.172405"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a1 a3" order="1"/> | |
| 23 | <bond atomRefs2="a1 a4" order="1"/> | |
| 24 | <bond atomRefs2="a1 a5" order="1"/> | |
| 25 | <bond atomRefs2="a4 a6" order="1"/> | |
| 26 | <bond atomRefs2="a4 a7" order="1"/> | |
| 27 | <bond atomRefs2="a4 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">108.9651</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">107.9574622</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-119</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">38</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_bromoform"> | |
| 7 | <formula concise=" C 1 H 1 Br 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CHBr3/c2-1(3)4/h1H"/> | |
| 9 | <name convention="IUPAC">Bromoform</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.211417" y3="-0.029293" z3="-0.247109"/> | |
| 12 | <atom id="a2" elementType="Br" x3="-1.286679" y3="-1.150446" z3="-0.194118"/> | |
| 13 | <atom id="a3" elementType="Br" x3="0.817324" y3="-0.298642" z3="1.503443"/> | |
| 14 | <atom id="a4" elementType="Br" x3="-0.661252" y3="1.606154" z3="0.013418"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.919190" y3="-0.127773" z3="-1.075634"/> | |
| 16 | </atomArray> | |
| 17 | <bondArray> | |
| 18 | <bond atomRefs2="a1 a2" order="1"/> | |
| 19 | <bond atomRefs2="a1 a3" order="1"/> | |
| 20 | <bond atomRefs2="a1 a4" order="1"/> | |
| 21 | <bond atomRefs2="a1 a5" order="1"/> | |
| 22 | </bondArray> | |
| 23 | <propertyList> | |
| 24 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 25 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">252.7306</scalar> | |
| 26 | </property> | |
| 27 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 28 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">249.7628360</scalar> | |
| 29 | </property> | |
| 30 | <property dictRef="cml:mp" title="Melting point"> | |
| 31 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">6</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:bp" title="Boiling point"> | |
| 34 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">148</scalar> | |
| 35 | </property> | |
| 36 | </propertyList> | |
| 37 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_bromomethane"> | |
| 7 | <formula concise=" C 1 H 3 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH3Br/c1-2/h1H3"/> | |
| 9 | <name convention="IUPAC">Bromomethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.104476" y3="0.128652" z3="0.078387"/> | |
| 12 | <atom id="a2" elementType="Br" x3="1.007440" y3="-1.240558" z3="-0.755788"/> | |
| 13 | <atom id="a3" elementType="H" x3="0.039154" y3="0.078911" z3="1.158088"/> | |
| 14 | <atom id="a4" elementType="H" x3="-1.145647" y3="-0.069532" z3="-0.177545"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.203529" y3="1.102527" z3="-0.303141"/> | |
| 16 | </atomArray> | |
| 17 | <bondArray> | |
| 18 | <bond atomRefs2="a1 a2" order="1"/> | |
| 19 | <bond atomRefs2="a1 a3" order="1"/> | |
| 20 | <bond atomRefs2="a1 a4" order="1"/> | |
| 21 | <bond atomRefs2="a1 a5" order="1"/> | |
| 22 | </bondArray> | |
| 23 | <propertyList> | |
| 24 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 25 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">94.9385</scalar> | |
| 26 | </property> | |
| 27 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 28 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">93.9418121</scalar> | |
| 29 | </property> | |
| 30 | <property dictRef="cml:mp" title="Melting point"> | |
| 31 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-94</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:bp" title="Boiling point"> | |
| 34 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">4</scalar> | |
| 35 | </property> | |
| 36 | </propertyList> | |
| 37 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_bromotrifluoromethane"> | |
| 7 | <formula concise=" C 1 F 3 Br 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CBrF3/c2-1(3,4)5"/> | |
| 9 | <name convention="IUPAC">Bromotrifluoromethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.063267" y3="0.072682" z3="0.046327"/> | |
| 12 | <atom id="a2" elementType="Br" x3="1.097591" y3="-1.259908" z3="-0.801897"/> | |
| 13 | <atom id="a3" elementType="F" x3="-1.032030" y3="-0.519482" z3="0.749279"/> | |
| 14 | <atom id="a4" elementType="F" x3="-0.637003" y3="0.855606" z3="-0.870886"/> | |
| 15 | <atom id="a5" elementType="F" x3="0.634709" y3="0.851102" z3="0.877177"/> | |
| 16 | </atomArray> | |
| 17 | <bondArray> | |
| 18 | <bond atomRefs2="a1 a2" order="1"/> | |
| 19 | <bond atomRefs2="a1 a3" order="1"/> | |
| 20 | <bond atomRefs2="a1 a4" order="1"/> | |
| 21 | <bond atomRefs2="a1 a5" order="1"/> | |
| 22 | </bondArray> | |
| 23 | <propertyList> | |
| 24 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 25 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">148.9099</scalar> | |
| 26 | </property> | |
| 27 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 28 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">147.9135467</scalar> | |
| 29 | </property> | |
| 30 | <property dictRef="cml:mp" title="Melting point"> | |
| 31 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-168</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:bp" title="Boiling point"> | |
| 34 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-58</scalar> | |
| 35 | </property> | |
| 36 | </propertyList> | |
| 37 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_chloro-chloromethoxy_methane"> | |
| 7 | <formula concise=" C 2 H 4 O 1 Cl 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H4Cl2O/c3-1-5-2-4/h1-2H2"/> | |
| 9 | <name convention="IUPAC">Chloro-(chloromethoxy)methane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.790542" y3="0.608426" z3="0.641132"/> | |
| 12 | <atom id="a2" elementType="O" x3="-0.318410" y3="0.755252" z3="-0.195196"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.864606" y3="-0.432562" z3="-0.686581"/> | |
| 14 | <atom id="a4" elementType="Cl" x3="2.234451" y3="0.091855" z3="-0.307353"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="-1.711977" y3="-1.330517" z3="0.627568"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.621518" y3="-0.121280" z3="1.451502"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.595077" y3="-0.093196" z3="-1.434090"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.951388" y3="1.619750" z3="1.039754"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.107828" y3="-1.097728" z3="-1.136739"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="1"/> | |
| 23 | <bond atomRefs2="a2 a3" order="1"/> | |
| 24 | <bond atomRefs2="a1 a4" order="1"/> | |
| 25 | <bond atomRefs2="a3 a5" order="1"/> | |
| 26 | <bond atomRefs2="a1 a6" order="1"/> | |
| 27 | <bond atomRefs2="a3 a7" order="1"/> | |
| 28 | <bond atomRefs2="a1 a8" order="1"/> | |
| 29 | <bond atomRefs2="a3 a9" order="1"/> | |
| 30 | </bondArray> | |
| 31 | <propertyList> | |
| 32 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 33 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.9586</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 36 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">113.9639201</scalar> | |
| 37 | </property> | |
| 38 | </propertyList> | |
| 39 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_chlorocyclohexane"> | |
| 7 | <formula concise=" C 6 H 11 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2"/> | |
| 9 | <name convention="IUPAC">Chlorocyclohexane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.951975" y3="0.377240" z3="1.002193"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.435534" y3="0.983061" z3="0.948197"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.472149" y3="0.045478" z3="0.346262"/> | |
| 14 | <atom id="a4" elementType="Cl" x3="-0.352657" y3="2.475206" z3="-0.056707"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.458043" y3="-0.052102" z3="-0.368907"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.926399" y3="-0.493153" z3="1.688453"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.659442" y3="1.098077" z3="1.456180"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.754382" y3="1.316603" z3="1.961868"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.069242" y3="-0.417466" z3="1.155976"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.848989" y3="-1.048872" z3="-0.509507"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.194859" y3="0.634079" z3="-0.254266"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.211438" y3="-0.853148" z3="-0.239777"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.996964" y3="0.788049" z3="-0.849236"/> | |
| 24 | <atom id="a14" elementType="C" x3="0.339011" y3="-0.519482" z3="-1.291575"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.609082" y3="-1.463204" z3="-1.199275"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.529318" y3="-1.898117" z3="0.127134"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.716795" y3="-1.294725" z3="-1.984752"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.006144" y3="0.322479" z3="-1.932261"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a2 a4" order="1"/> | |
| 34 | <bond atomRefs2="a1 a5" order="1"/> | |
| 35 | <bond atomRefs2="a1 a6" order="1"/> | |
| 36 | <bond atomRefs2="a1 a7" order="1"/> | |
| 37 | <bond atomRefs2="a2 a8" order="1"/> | |
| 38 | <bond atomRefs2="a3 a9" order="1"/> | |
| 39 | <bond atomRefs2="a3 a10" order="1"/> | |
| 40 | <bond atomRefs2="a3 a11" order="1"/> | |
| 41 | <bond atomRefs2="a5 a12" order="1"/> | |
| 42 | <bond atomRefs2="a5 a13" order="1"/> | |
| 43 | <bond atomRefs2="a5 a14" order="1"/> | |
| 44 | <bond atomRefs2="a10 a15" order="1"/> | |
| 45 | <bond atomRefs2="a10 a16" order="1"/> | |
| 46 | <bond atomRefs2="a14 a10" order="1"/> | |
| 47 | <bond atomRefs2="a14 a17" order="1"/> | |
| 48 | <bond atomRefs2="a14 a18" order="1"/> | |
| 49 | </bondArray> | |
| 50 | <propertyList> | |
| 51 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">118.6045</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">118.0549280</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:mp" title="Melting point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-44</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:bp" title="Boiling point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">142</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_chloroethane"> | |
| 7 | <formula concise=" C 2 H 5 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H5Cl/c1-2-3/h2H2,1H3"/> | |
| 9 | <name convention="IUPAC">Chloroethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.643099" y3="0.442763" z3="-0.036588"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.494506" y3="-0.535017" z3="0.046131"/> | |
| 13 | <atom id="a3" elementType="Cl" x3="-2.034545" y3="0.357320" z3="-0.046138"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.621911" y3="1.008302" z3="-0.977339"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.609948" y3="1.171512" z3="0.783871"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.483875" y3="-1.104215" z3="0.991948"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.472307" y3="-1.267280" z3="-0.779659"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.610275" y3="-0.073385" z3="0.017774"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="1"/> | |
| 22 | <bond atomRefs2="a2 a3" order="1"/> | |
| 23 | <bond atomRefs2="a1 a4" order="1"/> | |
| 24 | <bond atomRefs2="a1 a5" order="1"/> | |
| 25 | <bond atomRefs2="a2 a6" order="1"/> | |
| 26 | <bond atomRefs2="a2 a7" order="1"/> | |
| 27 | <bond atomRefs2="a1 a8" order="1"/> | |
| 28 | </bondArray> | |
| 29 | <propertyList> | |
| 30 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 31 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">64.5141</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">64.0079778</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:mp" title="Melting point"> | |
| 37 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-136</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:bp" title="Boiling point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">12</scalar> | |
| 41 | </property> | |
| 42 | </propertyList> | |
| 43 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_chloroform"> | |
| 7 | <formula concise=" C 1 H 1 Cl 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CHCl3/c2-1(3)4/h1H"/> | |
| 9 | <name convention="IUPAC">Chloroform</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.070707" y3="-0.041938" z3="0.118206"/> | |
| 12 | <atom id="a2" elementType="Cl" x3="-0.083081" y3="1.703653" z3="0.086165"/> | |
| 13 | <atom id="a3" elementType="Cl" x3="-1.535007" y3="-0.743654" z3="0.086103"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.616491" y3="-0.365813" z3="1.030581"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="0.930889" y3="-0.552249" z3="-1.321055"/> | |
| 16 | </atomArray> | |
| 17 | <bondArray> | |
| 18 | <bond atomRefs2="a1 a2" order="1"/> | |
| 19 | <bond atomRefs2="a1 a3" order="1"/> | |
| 20 | <bond atomRefs2="a1 a4" order="1"/> | |
| 21 | <bond atomRefs2="a1 a5" order="1"/> | |
| 22 | </bondArray> | |
| 23 | <propertyList> | |
| 24 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 25 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">119.3776</scalar> | |
| 26 | </property> | |
| 27 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 28 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">117.9143831</scalar> | |
| 29 | </property> | |
| 30 | <property dictRef="cml:mp" title="Melting point"> | |
| 31 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-63</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:bp" title="Boiling point"> | |
| 34 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">60</scalar> | |
| 35 | </property> | |
| 36 | </propertyList> | |
| 37 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_chloromethane"> | |
| 7 | <formula concise=" C 1 H 3 Cl 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH3Cl/c1-2/h1H3"/> | |
| 9 | <name convention="IUPAC">Chloromethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.111506" y3="-0.064789" z3="0.006736"/> | |
| 12 | <atom id="a2" elementType="Cl" x3="-1.411653" y3="0.820812" z3="-0.085104"/> | |
| 13 | <atom id="a3" elementType="H" x3="0.167996" y3="-0.612487" z3="0.952133"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.179719" y3="-0.776084" z3="-0.821703"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.952431" y3="0.632548" z3="-0.052062"/> | |
| 16 | </atomArray> | |
| 17 | <bondArray> | |
| 18 | <bond atomRefs2="a1 a2" order="1"/> | |
| 19 | <bond atomRefs2="a1 a3" order="1"/> | |
| 20 | <bond atomRefs2="a1 a4" order="1"/> | |
| 21 | <bond atomRefs2="a1 a5" order="1"/> | |
| 22 | </bondArray> | |
| 23 | <propertyList> | |
| 24 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 25 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">50.4875</scalar> | |
| 26 | </property> | |
| 27 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 28 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">49.9923278</scalar> | |
| 29 | </property> | |
| 30 | <property dictRef="cml:mp" title="Melting point"> | |
| 31 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-97</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:bp" title="Boiling point"> | |
| 34 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-24</scalar> | |
| 35 | </property> | |
| 36 | </propertyList> | |
| 37 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_dichloromethane"> | |
| 7 | <formula concise=" C 1 H 2 Cl 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH2Cl2/c2-1-3/h1H2"/> | |
| 9 | <name convention="IUPAC">Dichloromethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.133901" y3="-0.079420" z3="-0.000520"/> | |
| 12 | <atom id="a2" elementType="Cl" x3="-0.030275" y3="1.670629" z3="0.003375"/> | |
| 13 | <atom id="a3" elementType="Cl" x3="-1.480732" y3="-0.774126" z3="0.003297"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.691510" y3="-0.410326" z3="0.891028"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.685597" y3="-0.406758" z3="-0.897180"/> | |
| 16 | </atomArray> | |
| 17 | <bondArray> | |
| 18 | <bond atomRefs2="a1 a2" order="1"/> | |
| 19 | <bond atomRefs2="a1 a3" order="1"/> | |
| 20 | <bond atomRefs2="a1 a4" order="1"/> | |
| 21 | <bond atomRefs2="a1 a5" order="1"/> | |
| 22 | </bondArray> | |
| 23 | <propertyList> | |
| 24 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 25 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">84.9326</scalar> | |
| 26 | </property> | |
| 27 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 28 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">83.9533554</scalar> | |
| 29 | </property> | |
| 30 | <property dictRef="cml:mp" title="Melting point"> | |
| 31 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-97</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:bp" title="Boiling point"> | |
| 34 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">39</scalar> | |
| 35 | </property> | |
| 36 | </propertyList> | |
| 37 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_difluoromethane"> | |
| 7 | <formula concise=" C 1 H 2 F 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH2F2/c2-1-3/h1H2"/> | |
| 9 | <name convention="IUPAC">Difluoromethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="F" x3="1.067673" y3="-0.739127" z3="0.020296"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.000245" y3="0.085083" z3="-0.002299"/> | |
| 13 | <atom id="a3" elementType="F" x3="-1.064294" y3="-0.744049" z3="0.019912"/> | |
| 14 | <atom id="a4" elementType="H" x3="-0.001351" y3="0.674318" z3="-0.929246"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.001783" y3="0.723775" z3="0.891337"/> | |
| 16 | </atomArray> | |
| 17 | <bondArray> | |
| 18 | <bond atomRefs2="a1 a2" order="1"/> | |
| 19 | <bond atomRefs2="a2 a3" order="1"/> | |
| 20 | <bond atomRefs2="a2 a4" order="1"/> | |
| 21 | <bond atomRefs2="a2 a5" order="1"/> | |
| 22 | </bondArray> | |
| 23 | <propertyList> | |
| 24 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 25 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">52.0234</scalar> | |
| 26 | </property> | |
| 27 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 28 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">52.0124565</scalar> | |
| 29 | </property> | |
| 30 | <property dictRef="cml:mp" title="Melting point"> | |
| 31 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">-136</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:bp" title="Boiling point"> | |
| 34 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-52</scalar> | |
| 35 | </property> | |
| 36 | </propertyList> | |
| 37 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Haloalkanes</title> | |
| 4 | <title xml:lang="de">Halogenalkane</title> | |
| 5 | <title xml:lang="es">Haloalcanos</title> | |
| 6 | <title xml:lang="fr">Halogénures d'alkyle</title> | |
| 7 | <title xml:lang="nl">Gehalogeneerde Alkanen</title> | |
| 8 | <title xml:lang="tw">Haloalkanes 鹵烷類</title> | |
| 9 | <entry id="CS_1_1_2_2-tetrachloroethane"> | |
| 10 | <name xml:lang="en">1,1,2,2-Tetrachloroethane</name> | |
| 11 | <name xml:lang="fr">1,1,2,2-Tétrachloroéthane</name> | |
| 12 | <name xml:lang="tw">1,1,2,2-Tetrachloroethane 1,1,2,2-四氯乙烷</name> | |
| 13 | <filename>1_1_2_2-tetrachloroethane</filename> | |
| 14 | <authors>Jerome Pansanel</authors> | |
| 15 | <date>2006-05-10</date> | |
| 16 | </entry> | |
| 17 | <entry id="CS_bromoform"> | |
| 18 | <name xml:lang="en">Bromoform</name> | |
| 19 | <name xml:lang="fr">Bromoforme</name> | |
| 20 | <name xml:lang="tw">Bromoform 溴仿</name> | |
| 21 | <filename>bromoform</filename> | |
| 22 | <synonym xml:lang="en">Tribromomethane</synonym> | |
| 23 | <synonym xml:lang="fr">Tribromométhane</synonym> | |
| 24 | <synonym xml:lang="tw">Tribromomethane 三溴甲烷</synonym> | |
| 25 | <authors>Jerome Pansanel</authors> | |
| 26 | <date>2006-05-10</date> | |
| 27 | </entry> | |
| 28 | <entry id="CS_chloroform"> | |
| 29 | <name xml:lang="en">Chloroform</name> | |
| 30 | <name xml:lang="fr">Chloroforme</name> | |
| 31 | <name xml:lang="tw">Chloroform 氯仿</name> | |
| 32 | <filename>chloroform</filename> | |
| 33 | <synonym xml:lang="en">Trichloromethane</synonym> | |
| 34 | <synonym xml:lang="fr">Trichlorométhane</synonym> | |
| 35 | <synonym xml:lang="tw">Trichloromethane 三氯甲烷</synonym> | |
| 36 | <authors>Jerome Pansanel</authors> | |
| 37 | <date>2006-05-10</date> | |
| 38 | </entry> | |
| 39 | <entry id="CS_dichloromethane"> | |
| 40 | <name xml:lang="en">Dichloromethane</name> | |
| 41 | <name xml:lang="fr">Dichlorométhane</name> | |
| 42 | <name xml:lang="tw">Dichloromethane 二氯甲烷</name> | |
| 43 | <filename>dichloromethane</filename> | |
| 44 | <authors>Jerome Pansanel</authors> | |
| 45 | <date>2006-05-10</date> | |
| 46 | </entry> | |
| 47 | <entry id="CS_tetrachloromethane"> | |
| 48 | <name xml:lang="en">Tetrachloromethane</name> | |
| 49 | <name xml:lang="fr">Tetrachlorométhane</name> | |
| 50 | <name xml:lang="tw">Tetrachloromethane 四氯甲烷</name> | |
| 51 | <filename>tetrachloromethane</filename> | |
| 52 | <synonym xml:lang="en">Carbon tetrachloride</synonym> | |
| 53 | <synonym xml:lang="fr">Tétrachlorure de carbone</synonym> | |
| 54 | <synonym xml:lang="tw">Carbon tetrachloride 四氯化碳</synonym> | |
| 55 | <authors>Jerome Pansanel</authors> | |
| 56 | <date>2006-05-10</date> | |
| 57 | </entry> | |
| 58 | <entry id="CS_1_3-dichloropropane"> | |
| 59 | <name xml:lang="en">1,3-Dichloropropane</name> | |
| 60 | <name xml:lang="fr">1,3-Dichloropropane</name> | |
| 61 | <name xml:lang="tw">1,3-Dichloropropane 1,3-二氯丙烷</name> | |
| 62 | <filename>1_3-dichloropropane</filename> | |
| 63 | <authors>Jerome Pansanel</authors> | |
| 64 | <date>2006-07-13</date> | |
| 65 | </entry> | |
| 66 | <entry id="CS_1-chlorobutane"> | |
| 67 | <name xml:lang="en">1-Chlorobutane</name> | |
| 68 | <name xml:lang="fr">1-Chlorobutane</name> | |
| 69 | <name xml:lang="tw">1-Chlorobutane 1-氯丁烷</name> | |
| 70 | <filename>1-chlorobutane</filename> | |
| 71 | <synonym xml:lang="en">n-Butyl chloride</synonym> | |
| 72 | <synonym xml:lang="fr">Chloryre n-butylique</synonym> | |
| 73 | <synonym xml:lang="tw">n-Butyl chloride 正氯丁烷</synonym> | |
| 74 | <authors>Jerome Pansanel</authors> | |
| 75 | <date>2006-07-13</date> | |
| 76 | </entry> | |
| 77 | <entry id="CS_1-chlorodecane"> | |
| 78 | <name xml:lang="en">1-Chlorodecane</name> | |
| 79 | <name xml:lang="fr">1-Chlorodécane</name> | |
| 80 | <name xml:lang="tw">1-Chlorodecane 1-氯癸烷</name> | |
| 81 | <filename>1-chlorodecane</filename> | |
| 82 | <synonym xml:lang="en">n-Decyl chloride</synonym> | |
| 83 | <synonym xml:lang="fr">Chlorure n-décylique</synonym> | |
| 84 | <synonym xml:lang="tw">n-Decyl chloride 正氯癸烷</synonym> | |
| 85 | <authors>Jerome Pansanel</authors> | |
| 86 | <date>2006-07-13</date> | |
| 87 | </entry> | |
| 88 | <entry id="CS_1-chloroheptane"> | |
| 89 | <name xml:lang="en">1-Chloroheptane</name> | |
| 90 | <name xml:lang="fr">1-Chloroheptane</name> | |
| 91 | <name xml:lang="tw">1-Chloroheptane 1-氯庚烷</name> | |
| 92 | <filename>1-chloroheptane</filename> | |
| 93 | <synonym xml:lang="en">n-Heptyl chloride</synonym> | |
| 94 | <synonym xml:lang="fr">Chlorure n-heptylique</synonym> | |
| 95 | <synonym xml:lang="tw">n-Heptyl chloride 正氯庚烷</synonym> | |
| 96 | <authors>Jerome Pansanel</authors> | |
| 97 | <date>2006-07-13</date> | |
| 98 | </entry> | |
| 99 | <entry id="CS_1-chlorohexane"> | |
| 100 | <name xml:lang="en">1-Chlorohexane</name> | |
| 101 | <name xml:lang="fr">1-Chlorohexane</name> | |
| 102 | <name xml:lang="tw">1-Chlorohexane 1-氯己烷</name> | |
| 103 | <filename>1-chlorohexane</filename> | |
| 104 | <synonym xml:lang="en">n-Hexyl chloride</synonym> | |
| 105 | <synonym xml:lang="fr">Chlorure n-hexylique</synonym> | |
| 106 | <synonym xml:lang="tw">n-Hexyl chloride 正氯己烷</synonym> | |
| 107 | <authors>Jerome Pansanel</authors> | |
| 108 | <date>2006-07-13</date> | |
| 109 | </entry> | |
| 110 | <entry id="CS_1-chlorononane"> | |
| 111 | <name xml:lang="en">1-Chlorononane</name> | |
| 112 | <name xml:lang="fr">1-Chlorononane</name> | |
| 113 | <name xml:lang="tw">1-Chlorononane 1-氯壬烷</name> | |
| 114 | <filename>1-chlorononane</filename> | |
| 115 | <synonym xml:lang="en">n-Nonyl chloride</synonym> | |
| 116 | <synonym xml:lang="fr">Chlorure n-nonylique</synonym> | |
| 117 | <synonym xml:lang="tw">n-Nonyl chloride 正氯壬烷</synonym> | |
| 118 | <authors>Jerome Pansanel</authors> | |
| 119 | <date>2006-07-13</date> | |
| 120 | </entry> | |
| 121 | <entry id="CS_1-chlorooctane"> | |
| 122 | <name xml:lang="en">1-Chlorooctane</name> | |
| 123 | <name xml:lang="fr">1-Chlorooctane</name> | |
| 124 | <name xml:lang="tw">1-Chlorooctane 1-氯辛烷</name> | |
| 125 | <filename>1-chlorooctane</filename> | |
| 126 | <synonym xml:lang="en">n-Octyl chloride</synonym> | |
| 127 | <synonym xml:lang="fr">Chlorure n-octylique</synonym> | |
| 128 | <synonym xml:lang="tw">n-Octyl chloride 正氯辛烷</synonym> | |
| 129 | <authors>Jerome Pansanel</authors> | |
| 130 | <date>2006-07-13</date> | |
| 131 | </entry> | |
| 132 | <entry id="CS_1-chloropentane"> | |
| 133 | <name xml:lang="en">1-Chloropentane</name> | |
| 134 | <name xml:lang="fr">1-Chloropentane</name> | |
| 135 | <name xml:lang="tw">1-Chloropentane 1-氯戊烷</name> | |
| 136 | <filename>1-chloropentane</filename> | |
| 137 | <synonym xml:lang="en">n-Amyl chloride</synonym> | |
| 138 | <synonym xml:lang="en">n-Pentyl chloride</synonym> | |
| 139 | <synonym xml:lang="fr">Chlorure n-amylique</synonym> | |
| 140 | <synonym xml:lang="fr">Chlorure n-pentylique</synonym> | |
| 141 | <synonym xml:lang="tw">n-Amyl chloride 正氯戊烷</synonym> | |
| 142 | <synonym xml:lang="tw">n-Pentyl chloride 正氯戊烷</synonym> | |
| 143 | <authors>Jerome Pansanel</authors> | |
| 144 | <date>2006-07-13</date> | |
| 145 | </entry> | |
| 146 | <entry id="CS_1-chloropropane"> | |
| 147 | <name xml:lang="en">1-Chloropropane</name> | |
| 148 | <name xml:lang="fr">1-Chloropropane</name> | |
| 149 | <name xml:lang="tw">1-Chloropropane 1-氯丙烷</name> | |
| 150 | <filename>1-chloropropane</filename> | |
| 151 | <synonym xml:lang="en">n-Propyl chloride</synonym> | |
| 152 | <synonym xml:lang="fr">Chlorure n-propylique</synonym> | |
| 153 | <synonym xml:lang="tw">n-Propyl chloride 正氯丙烷</synonym> | |
| 154 | <authors>Jerome Pansanel</authors> | |
| 155 | <date>2006-07-13</date> | |
| 156 | </entry> | |
| 157 | <entry id="CS_2-chloro-2-methylpropane"> | |
| 158 | <name xml:lang="en">2-Chloro-2-methylpropane</name> | |
| 159 | <name xml:lang="fr">2-Chloro-2-méthylpropane</name> | |
| 160 | <name xml:lang="tw">2-Chloro-2-methylpropane 2-氯-2-甲基丙烷</name> | |
| 161 | <filename>2-chloro-2-methylpropane</filename> | |
| 162 | <synonym xml:lang="en">tert-Butyl chloride</synonym> | |
| 163 | <synonym xml:lang="fr">Chlorure tert-butylique</synonym> | |
| 164 | <synonym xml:lang="tw">tert-Butyl chloride 三級氯丁烷</synonym> | |
| 165 | <authors>Jerome Pansanel</authors> | |
| 166 | <date>2006-07-13</date> | |
| 167 | </entry> | |
| 168 | <entry id="CS_chloromethyloxirane"> | |
| 169 | <name xml:lang="en">(R)-Epichlorohydrin</name> | |
| 170 | <name xml:lang="fr">(R)-Épichlorohydrine</name> | |
| 171 | <name xml:lang="tw">(R)-Epichlorohydrin 環氧氯丙烷/表氯醇</name> | |
| 172 | <filename>R-epichlorohydrin</filename> | |
| 173 | <synonym xml:lang="en">(R)-2-(Chloromethyl)oxirane</synonym> | |
| 174 | <synonym xml:lang="en">(R)-1-Chloro-2,3-epoxypropane</synonym> | |
| 175 | <synonym xml:lang="fr">(R)-2-(Chlorométhyl)oxirane</synonym> | |
| 176 | <synonym xml:lang="fr">(R)-1-Chloro-2,3-époxypropane</synonym> | |
| 177 | <synonym xml:lang="tw">(R)-2-(Chloromethyl)oxirane (R)-2-(氯甲基)環氧乙烷</synonym> | |
| 178 | <synonym xml:lang="tw">(R)-1-Chloro-2,3-epoxypropane (R)-1-氯-2,3-環氧丙烷</synonym> | |
| 179 | <authors>Jerome Pansanel</authors> | |
| 180 | <date>2006-07-13</date> | |
| 181 | </entry> | |
| 182 | <entry id="CS_3-chloropropene"> | |
| 183 | <name xml:lang="en">3-Chloropropene</name> | |
| 184 | <name xml:lang="fr">3-Chloropropène</name> | |
| 185 | <name xml:lang="tw">3-Chloropropene 3-氯丙烯</name> | |
| 186 | <filename>3-chloropropene</filename> | |
| 187 | <synonym xml:lang="en">Allyl chloride</synonym> | |
| 188 | <synonym xml:lang="fr">Chlorure allylique</synonym> | |
| 189 | <synonym xml:lang="tw">Allyl chloride 氯丙烯/氯化烯丙基/烯丙氯</synonym> | |
| 190 | <authors>Jerome Pansanel</authors> | |
| 191 | <date>2006-07-13</date> | |
| 192 | </entry> | |
| 193 | <entry id="CS_chloroethane"> | |
| 194 | <name xml:lang="en">Chloroethane</name> | |
| 195 | <name xml:lang="fr">Chloroéthane</name> | |
| 196 | <name xml:lang="tw">Chloroethane 氯乙烷</name> | |
| 197 | <filename>chloroethane</filename> | |
| 198 | <synonym xml:lang="en">Ethyl chloride</synonym> | |
| 199 | <synonym xml:lang="fr">Chlorure éthylique</synonym> | |
| 200 | <synonym xml:lang="tw">Ethyl chloride 氯乙烷</synonym> | |
| 201 | <authors>Jerome Pansanel</authors> | |
| 202 | <date>2006-07-13</date> | |
| 203 | </entry> | |
| 204 | <entry id="CS_chloromethane"> | |
| 205 | <name xml:lang="en">Chloromethane</name> | |
| 206 | <name xml:lang="fr">Chlorométhane</name> | |
| 207 | <name xml:lang="tw">Chloromethane 氯甲烷</name> | |
| 208 | <filename>chloromethane</filename> | |
| 209 | <synonym xml:lang="en">Methyl chloride</synonym> | |
| 210 | <synonym xml:lang="fr">Chlorure méthylique</synonym> | |
| 211 | <synonym xml:lang="tw">Methyl chloride 氯甲烷</synonym> | |
| 212 | <authors>Jerome Pansanel</authors> | |
| 213 | <date>2006-07-13</date> | |
| 214 | </entry> | |
| 215 | <entry id="CS_1-bromopropane"> | |
| 216 | <name xml:lang="en">1-Bromopropane</name> | |
| 217 | <name xml:lang="fr">1-Bromopropane</name> | |
| 218 | <name xml:lang="tw">1-Bromopropane 1-溴丙烷</name> | |
| 219 | <filename>1-bromopropane</filename> | |
| 220 | <synonym xml:lang="en">n-Propyl bromide</synonym> | |
| 221 | <synonym xml:lang="fr">Bromure n-propylique</synonym> | |
| 222 | <synonym xml:lang="tw">n-Propyl bromide 正溴丙烷</synonym> | |
| 223 | <authors>Jerome Pansanel</authors> | |
| 224 | <date>2006-11-09</date> | |
| 225 | </entry> | |
| 226 | <entry id="CS_1_4-dichlorobut-2-yne"> | |
| 227 | <name xml:lang="en">1,4-Dichlorobut-2-yne</name> | |
| 228 | <name xml:lang="fr">1,4-Dichlorobut-2-yne</name> | |
| 229 | <name xml:lang="tw">1,4-Dichlorobut-2-yne 1,4-二氯丁-2-炔</name> | |
| 230 | <filename>1_4-dichlorobut-2-yne</filename> | |
| 231 | <authors>Jerome Pansanel</authors> | |
| 232 | <date>2006-11-09</date> | |
| 233 | </entry> | |
| 234 | <entry id="CS_2-bromopropane"> | |
| 235 | <name xml:lang="en">2-Bromopropane</name> | |
| 236 | <name xml:lang="fr">2-Bromopropane</name> | |
| 237 | <name xml:lang="tw">2-Bromopropane 2-溴丙烷</name> | |
| 238 | <filename>2-bromopropane</filename> | |
| 239 | <synonym xml:lang="en">Isopropyl bromide</synonym> | |
| 240 | <synonym xml:lang="fr">Bromure isopropylique</synonym> | |
| 241 | <synonym xml:lang="tw">Isopropyl bromide 2-溴丙烷</synonym> | |
| 242 | <authors>Jerome Pansanel</authors> | |
| 243 | <date>2006-11-09</date> | |
| 244 | </entry> | |
| 245 | <entry id="CS_2-chloropropane"> | |
| 246 | <name xml:lang="en">2-Chloropropane</name> | |
| 247 | <name xml:lang="fr">2-Chloropropane</name> | |
| 248 | <name xml:lang="tw">2-Chloropropane 2-氯丙烷</name> | |
| 249 | <filename>2-chloropropane</filename> | |
| 250 | <synonym xml:lang="en">Isopropyl chloride</synonym> | |
| 251 | <synonym xml:lang="fr">Chlorure isopropylique</synonym> | |
| 252 | <synonym xml:lang="tw">Isopropyl chloride 2-氯丙烷</synonym> | |
| 253 | <authors>Jerome Pansanel</authors> | |
| 254 | <date>2006-11-09</date> | |
| 255 | </entry> | |
| 256 | <entry id="CS_bromocyclohexane"> | |
| 257 | <name xml:lang="en">Bromocyclohexane</name> | |
| 258 | <name xml:lang="fr">Bromocyclohexane</name> | |
| 259 | <name xml:lang="tw">Bromocyclohexane 溴環己烷</name> | |
| 260 | <filename>bromocyclohexane</filename> | |
| 261 | <authors>Jerome Pansanel</authors> | |
| 262 | <date>2006-11-09</date> | |
| 263 | </entry> | |
| 264 | <entry id="CS_bromoethane"> | |
| 265 | <name xml:lang="en">Bromoethane</name> | |
| 266 | <name xml:lang="fr">Bromoéthane</name> | |
| 267 | <name xml:lang="tw">Bromoethane 溴乙烷</name> | |
| 268 | <filename>bromoethane</filename> | |
| 269 | <authors>Jerome Pansanel</authors> | |
| 270 | <date>2006-11-09</date> | |
| 271 | </entry> | |
| 272 | <entry id="CS_bromomethane"> | |
| 273 | <name xml:lang="en">Bromomethane</name> | |
| 274 | <name xml:lang="fr">Bromométhane</name> | |
| 275 | <name xml:lang="tw">Bromomethane 溴甲烷</name> | |
| 276 | <filename>bromomethane</filename> | |
| 277 | <authors>Jerome Pansanel</authors> | |
| 278 | <date>2006-11-09</date> | |
| 279 | </entry> | |
| 280 | <entry id="CS_bromotrifluoromethane"> | |
| 281 | <name xml:lang="en">Bromotrifluoromethane</name> | |
| 282 | <name xml:lang="fr">Bromotrifluorométhane</name> | |
| 283 | <name xml:lang="tw">Bromotrifluoromethane 一溴三氟甲烷</name> | |
| 284 | <filename>bromotrifluoromethane</filename> | |
| 285 | <authors>Jerome Pansanel</authors> | |
| 286 | <date>2006-11-09</date> | |
| 287 | </entry> | |
| 288 | <entry id="CS_chloro-chloromethoxy_methane"> | |
| 289 | <name xml:lang="en">Chloro-(chloromethoxy)methane</name> | |
| 290 | <name xml:lang="fr">Chloro-(chlorométhoxy)méthane</name> | |
| 291 | <name xml:lang="tw">Chloro-(chloromethoxy)methane 氯-(氯甲氧基)甲烷</name> | |
| 292 | <filename>chloro-chloromethoxy_methane</filename> | |
| 293 | <synonym xml:lang="en">Dichloromethyl ether</synonym> | |
| 294 | <synonym xml:lang="fr">Ether dichlorométhylique</synonym> | |
| 295 | <synonym xml:lang="tw">Dichloromethyl ether 二氯甲基醚</synonym> | |
| 296 | <authors>Jerome Pansanel</authors> | |
| 297 | <date>2006-11-09</date> | |
| 298 | </entry> | |
| 299 | <entry id="CS_chlorocyclohexane"> | |
| 300 | <name xml:lang="en">Chlorocyclohexane</name> | |
| 301 | <name xml:lang="fr">Chlorocyclohexane</name> | |
| 302 | <name xml:lang="tw">Chlorocyclohexane 氯環己烷</name> | |
| 303 | <filename>chlorocyclohexane</filename> | |
| 304 | <authors>Jerome Pansanel</authors> | |
| 305 | <date>2006-11-09</date> | |
| 306 | </entry> | |
| 307 | <entry id="CS_1_1_1_2_2_2-hexafluoroethane"> | |
| 308 | <name xml:lang="en">1,1,1,2,2,2-Hexafluoroethane</name> | |
| 309 | <name xml:lang="fr">1,1,1,2,2,2-Hexafluoroéthane</name> | |
| 310 | <name xml:lang="tw">1,1,1,2,2,2-Hexafluoroethane 1,1,1,2,2,2-六氟乙烷</name> | |
| 311 | <filename>1_1_1_2_2_2-hexafluoroethane</filename> | |
| 312 | <synonym xml:lang="en">Perfluoro ethane</synonym> | |
| 313 | <synonym xml:lang="fr">Perfluoro éthane</synonym> | |
| 314 | <synonym xml:lang="tw">Perfluoro ethane 全氟乙烷</synonym> | |
| 315 | <authors>Jerome Pansanel</authors> | |
| 316 | <date>2006-11-22</date> | |
| 317 | </entry> | |
| 318 | <entry id="CS_1_1_1_2_2-pentafluoroethane"> | |
| 319 | <name xml:lang="en">1,1,1,2,2-Pentafluoroethane</name> | |
| 320 | <name xml:lang="fr">1,1,1,2,2-Pentafluoroéthane</name> | |
| 321 | <name xml:lang="tw">1,1,1,2,2-Pentafluoroethane 1,1,1,2,2-五氟乙烷</name> | |
| 322 | <filename>1_1_1_2_2-pentafluoroethane</filename> | |
| 323 | <authors>Jerome Pansanel</authors> | |
| 324 | <date>2006-11-22</date> | |
| 325 | </entry> | |
| 326 | <entry id="CS_1_1_1-trichloroethane"> | |
| 327 | <name xml:lang="en">1,1,1-Trichloroethane</name> | |
| 328 | <name xml:lang="fr">1,1,1-Trichloroéthane</name> | |
| 329 | <name xml:lang="tw">1,1,1-Trichloroethane 三氯乙烷</name> | |
| 330 | <filename>1_1_1-trichloroethane</filename> | |
| 331 | <authors>Jerome Pansanel</authors> | |
| 332 | <date>2006-11-22</date> | |
| 333 | </entry> | |
| 334 | <entry id="CS_1-chloro-1_1_2_2_2-pentafluoroethane"> | |
| 335 | <name xml:lang="en">1-Chloro-1,1,2,2,2-pentafluoroethane</name> | |
| 336 | <name xml:lang="fr">1-Chloro-1,1,2,2,2-pentafluoroéthane</name> | |
| 337 | <name xml:lang="tw">1-Chloro-1,1,2,2,2-pentafluoroethane 1-氯-1,1,2,2,2-五氟乙烷</name> | |
| 338 | <filename>1-chloro-1_1_2_2_2-pentafluoroethane</filename> | |
| 339 | <authors>Jerome Pansanel</authors> | |
| 340 | <date>2006-11-22</date> | |
| 341 | </entry> | |
| 342 | <entry id="CS_2-bromo-2-methylpropane"> | |
| 343 | <name xml:lang="en">2-Bromo-2-methylpropane</name> | |
| 344 | <name xml:lang="fr">2-Bromo-2-methylpropane</name> | |
| 345 | <name xml:lang="tw">2-Bromo-2-methylpropane 2-溴-2-甲基丙烷</name> | |
| 346 | <filename>2-bromo-2-methylpropane</filename> | |
| 347 | <synonym xml:lang="en">tert-Butyl bromide</synonym> | |
| 348 | <synonym xml:lang="fr">Bromure tert-butylique</synonym> | |
| 349 | <synonym xml:lang="tw">tert-Butyl bromide 三級溴丁烷</synonym> | |
| 350 | <authors>Jerome Pansanel</authors> | |
| 351 | <date>2006-11-22</date> | |
| 352 | </entry> | |
| 353 | <entry id="CS_2S-2-bromobutane"> | |
| 354 | <name xml:lang="en">(2S)-2-Bromobutane</name> | |
| 355 | <name xml:lang="fr">(2S)-2-Bromobutane</name> | |
| 356 | <name xml:lang="tw">(2S)-2-Bromobutane (2S)-2-溴丁烷</name> | |
| 357 | <filename>2S-2-bromobutane</filename> | |
| 358 | <authors>Jerome Pansanel</authors> | |
| 359 | <date>2006-11-22</date> | |
| 360 | </entry> | |
| 361 | <entry id="CS_2S-2-chlorobutane"> | |
| 362 | <name xml:lang="en">(2S)-2-Chlorobutane</name> | |
| 363 | <name xml:lang="fr">(2S)-2-Chlorobutane</name> | |
| 364 | <name xml:lang="tw">(2S)-2-Chlorobutane (2S)-2-氯丁烷</name> | |
| 365 | <filename>2S-2-chlorobutane</filename> | |
| 366 | <authors>Jerome Pansanel</authors> | |
| 367 | <date>2006-11-22</date> | |
| 368 | </entry> | |
| 369 | <entry id="CS_difluoromethane"> | |
| 370 | <name xml:lang="en">Difluoromethane</name> | |
| 371 | <name xml:lang="fr">Difluorométhane</name> | |
| 372 | <name xml:lang="tw">Difluoromethane 二氟甲烷</name> | |
| 373 | <filename>difluoromethane</filename> | |
| 374 | <authors>Jerome Pansanel</authors> | |
| 375 | <date>2006-11-22</date> | |
| 376 | </entry> | |
| 377 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_tetrachloromethane"> | |
| 7 | <formula concise=" C 1 Cl 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CCl4/c2-1(3,4)5"/> | |
| 9 | <name convention="IUPAC">Tetrachloromethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.000003" y3="-0.000006" z3="0.000004"/> | |
| 12 | <atom id="a2" elementType="Cl" x3="-0.139570" y3="1.740919" z3="-0.007790"/> | |
| 13 | <atom id="a3" elementType="Cl" x3="-1.594806" y3="-0.711949" z3="-0.007884"/> | |
| 14 | <atom id="a4" elementType="Cl" x3="0.857664" y3="-0.508858" z3="1.433836"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="0.876714" y3="-0.520105" z3="-1.418168"/> | |
| 16 | </atomArray> | |
| 17 | <bondArray> | |
| 18 | <bond atomRefs2="a1 a2" order="1"/> | |
| 19 | <bond atomRefs2="a1 a3" order="1"/> | |
| 20 | <bond atomRefs2="a1 a4" order="1"/> | |
| 21 | <bond atomRefs2="a1 a5" order="1"/> | |
| 22 | </bondArray> | |
| 23 | <propertyList> | |
| 24 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 25 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">153.8227</scalar> | |
| 26 | </property> | |
| 27 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 28 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">151.8754107</scalar> | |
| 29 | </property> | |
| 30 | <property dictRef="cml:mp" title="Melting point"> | |
| 31 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-23</scalar> | |
| 32 | </property> | |
| 33 | <property dictRef="cml:bp" title="Boiling point"> | |
| 34 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">76</scalar> | |
| 35 | </property> | |
| 36 | </propertyList> | |
| 37 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1H-pyrazole"> | |
| 7 | <formula concise=" C 3 H 4 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)"/> | |
| 9 | <name convention="IUPAC">1H-Pyrazole</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.856616" y3="0.556332" z3="-0.034507"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.592051" y3="-0.812005" z3="0.008601"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.819099" y3="-0.954406" z3="0.044480"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.814280" y3="1.074416" z3="-0.069976"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.322490" y3="-1.615980" z3="0.013421"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.416955" y3="-1.863048" z3="0.082953"/> | |
| 17 | <atom id="a7" elementType="N" x3="-0.383811" y3="1.184140" z3="-0.023543"/> | |
| 18 | <atom id="a8" elementType="N" x3="-1.389408" y3="0.279643" z3="0.023875"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.576164" y3="2.150909" z3="-0.045304"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="2"/> | |
| 23 | <bond atomRefs2="a2 a3" order="1"/> | |
| 24 | <bond atomRefs2="a1 a4" order="1"/> | |
| 25 | <bond atomRefs2="a2 a5" order="1"/> | |
| 26 | <bond atomRefs2="a3 a6" order="1"/> | |
| 27 | <bond atomRefs2="a1 a7" order="1"/> | |
| 28 | <bond atomRefs2="a7 a8" order="1"/> | |
| 29 | <bond atomRefs2="a8 a3" order="2"/> | |
| 30 | <bond atomRefs2="a7 a9" order="1"/> | |
| 31 | </bondArray> | |
| 32 | <propertyList> | |
| 33 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">68.0773</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">68.0374481</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:mp" title="Melting point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">69</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:bp" title="Boiling point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">187</scalar> | |
| 44 | </property> | |
| 45 | </propertyList> | |
| 46 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1H-pyridine-2-thione"> | |
| 7 | <formula concise=" C 5 H 5 N 1 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)"/> | |
| 9 | <name convention="IUPAC">1H-Pyridine-2-thione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.293303" y3="0.437554" z3="-0.061902"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.001568" y3="-0.967601" z3="0.024725"/> | |
| 13 | <atom id="a3" elementType="N" x3="-0.361587" y3="-1.295851" z3="0.083015"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.369934" y3="-0.341923" z3="0.059186"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.057267" y3="0.986416" z3="-0.024017"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.305982" y3="1.377984" z3="-0.085727"/> | |
| 17 | <atom id="a7" elementType="S" x3="2.140194" y3="-2.146826" z3="0.056779"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.353334" y3="0.720903" z3="-0.108783"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.406864" y3="-0.700102" z3="0.109434"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.845575" y3="1.745095" z3="-0.043643"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.549396" y3="2.444167" z3="-0.152453"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.602549" y3="-2.259816" z3="0.143386"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a3 a4" order="1"/> | |
| 28 | <bond atomRefs2="a4 a5" order="2"/> | |
| 29 | <bond atomRefs2="a5 a6" order="1"/> | |
| 30 | <bond atomRefs2="a6 a1" order="2"/> | |
| 31 | <bond atomRefs2="a2 a7" order="2"/> | |
| 32 | <bond atomRefs2="a1 a8" order="1"/> | |
| 33 | <bond atomRefs2="a4 a9" order="1"/> | |
| 34 | <bond atomRefs2="a5 a10" order="1"/> | |
| 35 | <bond atomRefs2="a6 a11" order="1"/> | |
| 36 | <bond atomRefs2="a3 a12" order="1"/> | |
| 37 | </bondArray> | |
| 38 | <propertyList> | |
| 39 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">111.1649</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">111.0142702</scalar> | |
| 44 | </property> | |
| 45 | </propertyList> | |
| 46 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1H-pyrrole"> | |
| 7 | <formula concise=" C 4 H 5 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H5N/c1-2-4-5-3-1/h1-5H"/> | |
| 9 | <name convention="IUPAC">1H-Pyrrole</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="-0.943696" y3="0.601593" z3="-0.345679"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.301228" y3="1.160558" z3="-0.046969"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.139821" y3="0.114597" z3="0.319871"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.397161" y3="-1.094376" z3="0.243506"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.892900" y3="-0.783292" z3="-0.169695"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.516997" y3="2.225856" z3="-0.108373"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.181950" y3="0.201218" z3="0.614310"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.776258" y3="-2.087028" z3="0.469651"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.739154" y3="-1.446590" z3="-0.339980"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.737666" y3="1.107465" z3="-0.636643"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a5 a1" order="1"/> | |
| 25 | <bond atomRefs2="a1 a10" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="2"/> | |
| 27 | <bond atomRefs2="a2 a6" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a3 a7" order="1"/> | |
| 30 | <bond atomRefs2="a4 a5" order="2"/> | |
| 31 | <bond atomRefs2="a4 a8" order="1"/> | |
| 32 | <bond atomRefs2="a5 a9" order="1"/> | |
| 33 | </bondArray> | |
| 34 | <propertyList> | |
| 35 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 36 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">67.0892</scalar> | |
| 37 | </property> | |
| 38 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">67.0421992</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:mp" title="Melting point"> | |
| 42 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-23</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:bp" title="Boiling point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">130</scalar> | |
| 46 | </property> | |
| 47 | </propertyList> | |
| 48 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_2-oxazole"> | |
| 7 | <formula concise=" C 3 H 3 N 1 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H3NO/c1-2-4-5-3-1/h1-3H"/> | |
| 9 | <name convention="IUPAC">1,2-Oxazole</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.782739" y3="0.785771" z3="0.031190"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.524154" y3="-0.553255" z3="-0.107697"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.912299" y3="-0.676264" z3="-0.007827"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.696814" y3="1.374757" z3="0.028440"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.228218" y3="-1.365977" z3="-0.260681"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.516249" y3="-1.580974" z3="-0.067431"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.374652" y3="1.486690" z3="0.207004"/> | |
| 18 | <atom id="a8" elementType="N" x3="-1.428725" y3="0.529252" z3="0.177002"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="2"/> | |
| 22 | <bond atomRefs2="a2 a3" order="1"/> | |
| 23 | <bond atomRefs2="a1 a4" order="1"/> | |
| 24 | <bond atomRefs2="a2 a5" order="1"/> | |
| 25 | <bond atomRefs2="a3 a6" order="1"/> | |
| 26 | <bond atomRefs2="a1 a7" order="1"/> | |
| 27 | <bond atomRefs2="a7 a8" order="1"/> | |
| 28 | <bond atomRefs2="a8 a3" order="2"/> | |
| 29 | </bondArray> | |
| 30 | <propertyList> | |
| 31 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 32 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">69.0620</scalar> | |
| 33 | </property> | |
| 34 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">69.0214637</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:bp" title="Boiling point"> | |
| 38 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">95</scalar> | |
| 39 | </property> | |
| 40 | </propertyList> | |
| 41 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_2-thiazole"> | |
| 7 | <formula concise=" C 3 H 3 N 1 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H3NS/c1-2-4-5-3-1/h1-3H"/> | |
| 9 | <name convention="IUPAC">1,2-Thiazole</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.842614" y3="0.761850" z3="-0.313032"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.424984" y3="-0.538365" z3="-0.261938"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.792380" y3="1.099436" z3="-0.725254"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.985428" y3="-1.399880" z3="-0.624905"/> | |
| 15 | <atom id="a5" elementType="S" x3="-0.336449" y3="1.812959" z3="0.364213"/> | |
| 16 | <atom id="a6" elementType="N" x3="-1.401196" y3="0.500165" z3="0.720218"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.879050" y3="-0.652358" z3="0.342774"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.428712" y3="-1.583808" z3="0.497923"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="2"/> | |
| 22 | <bond atomRefs2="a1 a3" order="1"/> | |
| 23 | <bond atomRefs2="a2 a4" order="1"/> | |
| 24 | <bond atomRefs2="a1 a5" order="1"/> | |
| 25 | <bond atomRefs2="a5 a6" order="1"/> | |
| 26 | <bond atomRefs2="a6 a7" order="2"/> | |
| 27 | <bond atomRefs2="a7 a2" order="1"/> | |
| 28 | <bond atomRefs2="a7 a8" order="1"/> | |
| 29 | </bondArray> | |
| 30 | <propertyList> | |
| 31 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 32 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">85.1276</scalar> | |
| 33 | </property> | |
| 34 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">84.9986201</scalar> | |
| 36 | </property> | |
| 37 | </propertyList> | |
| 38 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_3-oxazole"> | |
| 7 | <formula concise=" C 3 H 3 N 1 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H3NO/c1-2-5-3-4-1/h1-3H"/> | |
| 9 | <name convention="IUPAC">1,3-Oxazole</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.804244" y3="0.583150" z3="-0.283929"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.631659" y3="-0.769801" z3="-0.394098"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.587648" y3="1.288900" z3="-0.541711"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.273893" y3="-1.551160" z3="-0.795102"/> | |
| 15 | <atom id="a5" elementType="O" x3="-0.322524" y3="1.123945" z3="0.303217"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.183752" y3="0.085165" z3="0.549649"/> | |
| 17 | <atom id="a7" elementType="N" x3="-0.645306" y3="-1.057163" z3="0.145820"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.145862" y3="0.296963" z3="1.016155"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="2"/> | |
| 22 | <bond atomRefs2="a1 a3" order="1"/> | |
| 23 | <bond atomRefs2="a2 a4" order="1"/> | |
| 24 | <bond atomRefs2="a1 a5" order="1"/> | |
| 25 | <bond atomRefs2="a5 a6" order="1"/> | |
| 26 | <bond atomRefs2="a6 a7" order="2"/> | |
| 27 | <bond atomRefs2="a7 a2" order="1"/> | |
| 28 | <bond atomRefs2="a6 a8" order="1"/> | |
| 29 | </bondArray> | |
| 30 | <propertyList> | |
| 31 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 32 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">69.0620</scalar> | |
| 33 | </property> | |
| 34 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">69.0214637</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:bp" title="Boiling point"> | |
| 38 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">69</scalar> | |
| 39 | </property> | |
| 40 | </propertyList> | |
| 41 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_3-thiazole"> | |
| 7 | <formula concise=" C 3 H 3 N 1 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H3NS/c1-2-5-3-4-1/h1-3H"/> | |
| 9 | <name convention="IUPAC">1,3-Thiazole</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.907249" y3="0.618197" z3="-0.325961"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.613146" y3="-0.716670" z3="-0.378399"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.828740" y3="1.076484" z3="-0.681137"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.235689" y3="-1.521903" z3="-0.773831"/> | |
| 15 | <atom id="a5" elementType="S" x3="-0.376045" y3="1.532015" z3="0.384627"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.280370" y3="0.049607" z3="0.588804"/> | |
| 17 | <atom id="a7" elementType="N" x3="-0.653223" y3="-1.031525" z3="0.153037"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.275186" y3="-0.006204" z3="1.032860"/> | |
| 19 | </atomArray> | |
| 20 | <bondArray> | |
| 21 | <bond atomRefs2="a1 a2" order="2"/> | |
| 22 | <bond atomRefs2="a1 a3" order="1"/> | |
| 23 | <bond atomRefs2="a2 a4" order="1"/> | |
| 24 | <bond atomRefs2="a1 a5" order="1"/> | |
| 25 | <bond atomRefs2="a5 a6" order="1"/> | |
| 26 | <bond atomRefs2="a6 a7" order="2"/> | |
| 27 | <bond atomRefs2="a7 a2" order="1"/> | |
| 28 | <bond atomRefs2="a6 a8" order="1"/> | |
| 29 | </bondArray> | |
| 30 | <propertyList> | |
| 31 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 32 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">85.1276</scalar> | |
| 33 | </property> | |
| 34 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">84.9986201</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:bp" title="Boiling point"> | |
| 38 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">117</scalar> | |
| 39 | </property> | |
| 40 | </propertyList> | |
| 41 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "heteroaromatics") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Heteroaromatics</title> | |
| 4 | <title xml:lang="de">Heteroaromaten</title> | |
| 5 | <title xml:lang="es">Heteroaromáticos</title> | |
| 6 | <title xml:lang="fr">Heteroaromatiques</title> | |
| 7 | <title xml:lang="nl">Heteroaromaten</title> | |
| 8 | <title xml:lang="tw">Heteroaromatics 雜芳族</title> | |
| 9 | <entry id="CS_1H-pyrrole"> | |
| 10 | <name xml:lang="en">1H-Pyrrole</name> | |
| 11 | <name xml:lang="fr">1H-Pyrrole</name> | |
| 12 | <name xml:lang="tw">1H-Pyrrole 1氫-吡咯</name> | |
| 13 | <filename>1H-pyrrole</filename> | |
| 14 | <synonym xml:lang="en">Pyrrol</synonym> | |
| 15 | <synonym xml:lang="fr">Pyrrole</synonym> | |
| 16 | <synonym xml:lang="tw">Pyrrol 吡咯/一氮二烯伍圜</synonym> | |
| 17 | <authors>Jerome Pansanel</authors> | |
| 18 | <date>2006-05-10</date> | |
| 19 | </entry> | |
| 20 | <entry id="CS_pyridine"> | |
| 21 | <name xml:lang="en">Pyridine</name> | |
| 22 | <name xml:lang="fr">Pyridine</name> | |
| 23 | <name xml:lang="tw">Pyridine 吡啶/一氯三烯陸圜</name> | |
| 24 | <filename>pyridine</filename> | |
| 25 | <authors>Jerome Pansanel</authors> | |
| 26 | <date>2006-05-10</date> | |
| 27 | </entry> | |
| 28 | <entry id="CS_1_2-oxazole"> | |
| 29 | <name xml:lang="en">1,2-Oxazole</name> | |
| 30 | <name xml:lang="fr">1,2-Oxazole</name> | |
| 31 | <name xml:lang="tw">1,2-Oxazole 1,2-噁唑/咢唑</name> | |
| 32 | <filename>1_2-oxazole</filename> | |
| 33 | <synonym xml:lang="en">Oxazole</synonym> | |
| 34 | <synonym xml:lang="fr">Oxazole</synonym> | |
| 35 | <synonym xml:lang="tw">Oxazole 噁唑/咢唑</synonym> | |
| 36 | <authors>Jerome Pansanel</authors> | |
| 37 | <date>2006-07-31</date> | |
| 38 | </entry> | |
| 39 | <entry id="CS_1_2-thiazole"> | |
| 40 | <name xml:lang="en">1,2-Thiazole</name> | |
| 41 | <name xml:lang="fr">1,2-Thiazole</name> | |
| 42 | <name xml:lang="tw">1,2-Thiazole 1,2-噻唑</name> | |
| 43 | <filename>1_2-thiazole</filename> | |
| 44 | <synonym xml:lang="en">Thiazole</synonym> | |
| 45 | <synonym xml:lang="fr">Thiazole</synonym> | |
| 46 | <synonym xml:lang="tw">Thiazole 噻唑</synonym> | |
| 47 | <authors>Jerome Pansanel</authors> | |
| 48 | <date>2006-07-31</date> | |
| 49 | </entry> | |
| 50 | <entry id="CS_1_3-oxazole"> | |
| 51 | <name xml:lang="en">1,3-Oxazole</name> | |
| 52 | <name xml:lang="fr">1,3-Oxazole</name> | |
| 53 | <name xml:lang="tw">1,3-Thiazole 1,3-噁唑/咢唑</name> | |
| 54 | <filename>1_3-oxazole</filename> | |
| 55 | <synonym xml:lang="en">Isoxazole</synonym> | |
| 56 | <synonym xml:lang="fr">Isoxazole</synonym> | |
| 57 | <synonym xml:lang="tw">Isoxazole 異咢唑</synonym> | |
| 58 | <authors>Jerome Pansanel</authors> | |
| 59 | <date>2006-07-31</date> | |
| 60 | </entry> | |
| 61 | <entry id="CS_1_3-thiazole"> | |
| 62 | <name xml:lang="en">1,3-Thiazole</name> | |
| 63 | <name xml:lang="fr">1,3-Thiazole</name> | |
| 64 | <name xml:lang="tw">1,3-Thiazole 1,3-噻唑</name> | |
| 65 | <filename>1_3-thiazole</filename> | |
| 66 | <synonym xml:lang="en">Isothiazole</synonym> | |
| 67 | <synonym xml:lang="fr">Isothiazole</synonym> | |
| 68 | <synonym xml:lang="tw">Isothiazole 異噻唑</synonym> | |
| 69 | <authors>Jerome Pansanel</authors> | |
| 70 | <date>2006-07-31</date> | |
| 71 | </entry> | |
| 72 | <entry id="CS_1H-pyrazole"> | |
| 73 | <name xml:lang="en">1H-Pyrazole</name> | |
| 74 | <name xml:lang="fr">1H-Pyrazole</name> | |
| 75 | <name xml:lang="tw">1H-Pyrazole 1氫-吡唑</name> | |
| 76 | <filename>1H-pyrazole</filename> | |
| 77 | <authors>Jerome Pansanel</authors> | |
| 78 | <date>2006-07-31</date> | |
| 79 | </entry> | |
| 80 | <entry id="CS_1H-pyridine-2-thione"> | |
| 81 | <name xml:lang="en">1H-Pyridine-2-thione</name> | |
| 82 | <name xml:lang="fr">1H-Pyridine-2-thione</name> | |
| 83 | <name xml:lang="tw">1H-Pyridine-2-thione 1氫-吡啶-2-硫酮</name> | |
| 84 | <filename>1H-pyridine-2-thione</filename> | |
| 85 | <authors>Jerome Pansanel</authors> | |
| 86 | <date>2006-11-22</date> | |
| 87 | </entry> | |
| 88 | <entry id="CS_pyridine-2-thiol"> | |
| 89 | <name xml:lang="en">Pyridine-2-thiol</name> | |
| 90 | <name xml:lang="fr">Pyridine-2-thiol</name> | |
| 91 | <name xml:lang="tw">Pyridine-2-thiol 吡啶-2-硫醇</name> | |
| 92 | <filename>pyridine-2-thiol</filename> | |
| 93 | <authors>Jerome Pansanel</authors> | |
| 94 | <date>2006-11-22</date> | |
| 95 | </entry> | |
| 96 | <entry id="CS_pyridine-2-carboxamide"> | |
| 97 | <name xml:lang="en">Picolinamide</name> | |
| 98 | <name xml:lang="fr">Picolinamide</name> | |
| 99 | <name xml:lang="tw">Picolinamide 吡啶醯胺</name> | |
| 100 | <filename>picolinamide</filename> | |
| 101 | <synonym xml:lang="en">Pyridine-2-carboxamide</synonym> | |
| 102 | <synonym xml:lang="fr">Pyridine-2-carboxamide</synonym> | |
| 103 | <synonym xml:lang="tw">Pyridine-2-carboxamide 吡啶醯胺</synonym> | |
| 104 | <authors>Jerome Pansanel</authors> | |
| 105 | <date>2006-11-09</date> | |
| 106 | </entry> | |
| 107 | <entry id="CS_pyridine-2-carboxylic_acid"> | |
| 108 | <name xml:lang="en">Picolinic acid</name> | |
| 109 | <name xml:lang="fr">Acide picolinique</name> | |
| 110 | <name xml:lang="tw">Picolinic acid 吡啶甲酸</name> | |
| 111 | <filename>picolinic_acid</filename> | |
| 112 | <synonym xml:lang="en">Pyridine-2-carboxylic acid</synonym> | |
| 113 | <synonym xml:lang="fr">Acide pyridine-2-carboxylique</synonym> | |
| 114 | <synonym xml:lang="tw">Pyridine-2-carboxylic acid 吡啶-2-羧酸</synonym> | |
| 115 | <authors>Jerome Pansanel</authors> | |
| 116 | <date>2006-11-09</date> | |
| 117 | </entry> | |
| 118 | <entry id="CS_pyridine-3-carboxamide"> | |
| 119 | <name xml:lang="en">Nicotinamide</name> | |
| 120 | <name xml:lang="fr">Nicotinamide</name> | |
| 121 | <name xml:lang="tw">Nicotinamide 菸鹼醯胺</name> | |
| 122 | <filename>nicotinamide</filename> | |
| 123 | <synonym xml:lang="en">Pyridine-3-carboxamide</synonym> | |
| 124 | <synonym xml:lang="fr">Pyridine-3-carboxamide</synonym> | |
| 125 | <synonym xml:lang="tw">Pyridine-3-carboxamide 菸鹼醯胺</synonym> | |
| 126 | <authors>Jerome Pansanel</authors> | |
| 127 | <date>2006-11-09</date> | |
| 128 | </entry> | |
| 129 | <entry id="CS_pyridine-3-carboxylic_acid"> | |
| 130 | <name xml:lang="en">Nicotinic acid</name> | |
| 131 | <name xml:lang="fr">Acide nicotinique</name> | |
| 132 | <name xml:lang="tw">Nicotinic acid 菸鹼酸</name> | |
| 133 | <filename>nicotinic_acid</filename> | |
| 134 | <synonym xml:lang="en">Pyridine-3-carboxylic acid</synonym> | |
| 135 | <synonym xml:lang="fr">Acide pyridine-3-carboxylique</synonym> | |
| 136 | <synonym xml:lang="tw">Pyridine-3-carboxylic acid 吡啶-3-羧酸</synonym> | |
| 137 | <authors>Jerome Pansanel</authors> | |
| 138 | <date>2006-11-09</date> | |
| 139 | </entry> | |
| 140 | <entry id="CS_pyridine-4-carboxamide"> | |
| 141 | <name xml:lang="en">Isonicotinamide</name> | |
| 142 | <name xml:lang="fr">Isonicotinamide</name> | |
| 143 | <name xml:lang="tw">Isonicotinamide 異菸鹼酸</name> | |
| 144 | <filename>isonicotinamide</filename> | |
| 145 | <synonym xml:lang="en">Pyridine-4-carboxamide</synonym> | |
| 146 | <synonym xml:lang="fr">Pyridine-4-carboxamide</synonym> | |
| 147 | <synonym xml:lang="tw">Pyridine-4-carboxamide 異菸鹼酸</synonym> | |
| 148 | <authors>Jerome Pansanel</authors> | |
| 149 | <date>2006-11-09</date> | |
| 150 | </entry> | |
| 151 | <entry id="CS_pyridine-4-carboxylic_acid"> | |
| 152 | <name xml:lang="en">Isonicotinic acid</name> | |
| 153 | <name xml:lang="fr">Acide isonicotinique</name> | |
| 154 | <name xml:lang="tw">Isonicotinic acid 異菸鹼酸</name> | |
| 155 | <filename>isonicotinic_acid</filename> | |
| 156 | <synonym xml:lang="en">Pyridine-4-carboxylic acid</synonym> | |
| 157 | <synonym xml:lang="fr">Acide pyridine-4-carboxylique</synonym> | |
| 158 | <synonym xml:lang="tw">Pyridine-4-carboxylic acid 吡啶-4-羧酸</synonym> | |
| 159 | <authors>Jerome Pansanel</authors> | |
| 160 | <date>2006-11-09</date> | |
| 161 | </entry> | |
| 162 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pyridine-4-carboxamide"> | |
| 7 | <formula concise=" C 6 H 6 N 2 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)"/> | |
| 9 | <name convention="IUPAC">Pyridine-4-carboxamide</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.358404" y3="1.447433" z3="-0.927821"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.080937" y3="1.214120" z3="-0.418631"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.149936" y3="0.038447" z3="0.291967"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.895534" y3="-0.867006" z3="0.479706"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.151115" y3="-0.574074" z3="-0.058526"/> | |
| 16 | <atom id="a6" elementType="N" x3="2.370288" y3="0.567447" z3="-0.749957"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.506577" y3="-0.217135" z3="0.861337"/> | |
| 18 | <atom id="a8" elementType="N" x3="-2.461078" y3="-0.775284" z3="0.005932"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.841813" y3="0.022213" z3="2.013991"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.593547" y3="2.357698" z3="-1.489096"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.723796" y3="1.943643" z3="-0.560622"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.750150" y3="-1.788463" z3="1.051041"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.024333" y3="-1.232485" z3="0.048221"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.211229" y3="-1.046091" z3="-0.912119"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.329880" y3="-1.090465" z3="0.364575"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="2"/> | |
| 30 | <bond atomRefs2="a3 a4" order="1"/> | |
| 31 | <bond atomRefs2="a4 a5" order="2"/> | |
| 32 | <bond atomRefs2="a5 a6" order="1"/> | |
| 33 | <bond atomRefs2="a1 a6" order="2"/> | |
| 34 | <bond atomRefs2="a3 a7" order="1"/> | |
| 35 | <bond atomRefs2="a7 a8" order="1"/> | |
| 36 | <bond atomRefs2="a7 a9" order="2"/> | |
| 37 | <bond atomRefs2="a1 a10" order="1"/> | |
| 38 | <bond atomRefs2="a2 a11" order="1"/> | |
| 39 | <bond atomRefs2="a4 a12" order="1"/> | |
| 40 | <bond atomRefs2="a5 a13" order="1"/> | |
| 41 | <bond atomRefs2="a8 a14" order="1"/> | |
| 42 | <bond atomRefs2="a8 a15" order="1"/> | |
| 43 | </bondArray> | |
| 44 | <propertyList> | |
| 45 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1246</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0480128</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:mp" title="Melting point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">156</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pyridine-4-carboxylic_acid"> | |
| 7 | <formula concise=" C 6 H 5 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)"/> | |
| 9 | <name convention="IUPAC">Pyridine-4-carboxylic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.631469" y3="1.360620" z3="-0.051559"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.310954" y3="1.228238" z3="0.379801"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.349016" y3="0.014974" z3="0.169995"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.327693" y3="-1.032541" z3="-0.458514"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.648380" y3="-0.832636" z3="-0.863144"/> | |
| 16 | <atom id="a6" elementType="N" x3="2.282385" y3="0.344633" z3="-0.661768"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.751061" y3="-0.132399" z3="0.631196"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.485320" y3="-1.090145" z3="0.015988"/> | |
| 19 | <atom id="a9" elementType="O" x3="-2.333938" y3="0.503450" z3="1.492358"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.204864" y3="2.285637" z3="0.081546"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.197028" y3="2.061869" z3="0.879541"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.160911" y3="-1.997187" z3="-0.636703"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.235643" y3="-1.612877" z3="-1.361587"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.364112" y3="-1.101637" z3="0.382849"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="2"/> | |
| 29 | <bond atomRefs2="a3 a4" order="1"/> | |
| 30 | <bond atomRefs2="a4 a5" order="2"/> | |
| 31 | <bond atomRefs2="a5 a6" order="1"/> | |
| 32 | <bond atomRefs2="a1 a6" order="2"/> | |
| 33 | <bond atomRefs2="a3 a7" order="1"/> | |
| 34 | <bond atomRefs2="a7 a8" order="1"/> | |
| 35 | <bond atomRefs2="a7 a9" order="2"/> | |
| 36 | <bond atomRefs2="a1 a10" order="1"/> | |
| 37 | <bond atomRefs2="a2 a11" order="1"/> | |
| 38 | <bond atomRefs2="a4 a12" order="1"/> | |
| 39 | <bond atomRefs2="a5 a13" order="1"/> | |
| 40 | <bond atomRefs2="a8 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">123.1094</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">123.0320284</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="4.0" dictRef="cml:mp" units="units:celsius">315</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pyridine-3-carboxamide"> | |
| 7 | <formula concise=" C 6 H 6 N 2 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)"/> | |
| 9 | <name convention="IUPAC">Pyridine-3-carboxamide</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.812643" y3="0.128205" z3="-1.002477"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.331042" y3="0.769058" z3="0.122620"/> | |
| 13 | <atom id="a3" elementType="N" x3="1.531041" y3="1.131291" z3="1.153712"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.203554" y3="0.868965" z3="1.106952"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.363631" y3="0.205874" z3="0.012069"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.453878" y3="-0.155768" z3="-1.056522"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.820407" y3="-0.106633" z3="-0.043977"/> | |
| 18 | <atom id="a8" elementType="N" x3="-2.219505" y3="-1.388616" z3="0.362279"/> | |
| 19 | <atom id="a9" elementType="O" x3="-2.686489" y3="0.670496" z3="-0.425920"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.458572" y3="-0.154266" z3="-1.837630"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.401032" y3="1.005178" z3="0.201459"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.385922" y3="1.206863" z3="1.968214"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.025556" y3="-0.662397" z3="-1.925002"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.180594" y3="-1.553906" z3="0.538388"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.560765" y3="-1.964346" z3="0.825834"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="2"/> | |
| 31 | <bond atomRefs2="a4 a5" order="1"/> | |
| 32 | <bond atomRefs2="a5 a6" order="2"/> | |
| 33 | <bond atomRefs2="a6 a1" order="1"/> | |
| 34 | <bond atomRefs2="a5 a7" order="1"/> | |
| 35 | <bond atomRefs2="a7 a8" order="1"/> | |
| 36 | <bond atomRefs2="a7 a9" order="2"/> | |
| 37 | <bond atomRefs2="a1 a10" order="1"/> | |
| 38 | <bond atomRefs2="a2 a11" order="1"/> | |
| 39 | <bond atomRefs2="a4 a12" order="1"/> | |
| 40 | <bond atomRefs2="a6 a13" order="1"/> | |
| 41 | <bond atomRefs2="a8 a14" order="1"/> | |
| 42 | <bond atomRefs2="a8 a15" order="1"/> | |
| 43 | </bondArray> | |
| 44 | <propertyList> | |
| 45 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1246</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0480128</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:mp" title="Melting point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">129</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pyridine-3-carboxylic_acid"> | |
| 7 | <formula concise=" C 6 H 5 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)"/> | |
| 9 | <name convention="IUPAC">Pyridine-3-carboxylic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.558667" y3="1.190020" z3="0.349141"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.207739" y3="1.167085" z3="0.020247"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.444500" y3="-0.064575" z3="-0.099727"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.283634" y3="-1.243059" z3="0.117062"/> | |
| 15 | <atom id="a5" elementType="N" x3="1.595798" y3="-1.205862" z3="0.436767"/> | |
| 16 | <atom id="a6" elementType="C" x3="2.230242" y3="-0.016035" z3="0.552377"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.881491" y3="-0.090485" z3="-0.448049"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.434211" y3="-1.312006" z3="-0.643427"/> | |
| 19 | <atom id="a9" elementType="O" x3="-2.643095" y3="0.852507" z3="-0.585497"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.090418" y3="2.141926" z3="0.448070"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.343052" y3="2.102199" z3="-0.143155"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.158015" y3="-2.245108" z3="0.042496"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.293843" y3="-0.066651" z3="0.813492"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.355978" y3="-1.209957" z3="-0.859797"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="2"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="2"/> | |
| 30 | <bond atomRefs2="a4 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a6" order="2"/> | |
| 32 | <bond atomRefs2="a6 a1" order="1"/> | |
| 33 | <bond atomRefs2="a3 a7" order="1"/> | |
| 34 | <bond atomRefs2="a7 a8" order="1"/> | |
| 35 | <bond atomRefs2="a7 a9" order="2"/> | |
| 36 | <bond atomRefs2="a1 a10" order="1"/> | |
| 37 | <bond atomRefs2="a2 a11" order="1"/> | |
| 38 | <bond atomRefs2="a4 a12" order="1"/> | |
| 39 | <bond atomRefs2="a6 a13" order="1"/> | |
| 40 | <bond atomRefs2="a8 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">123.1094</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">123.0320284</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">236</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pyridine-2-carboxamide"> | |
| 7 | <formula concise=" C 6 H 6 N 2 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)"/> | |
| 9 | <name convention="IUPAC">Pyridine-2-carboxamide</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.493011" y3="1.311146" z3="0.673498"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.173423" y3="1.309887" z3="0.224841"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.422155" y3="0.096533" z3="-0.131504"/> | |
| 14 | <atom id="a4" elementType="N" x3="0.266817" y3="-1.075899" z3="-0.046056"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.187915" y3="0.111286" z3="0.757673"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.838737" y3="0.059633" z3="-0.617168"/> | |
| 17 | <atom id="a7" elementType="N" x3="-2.419210" y3="-1.152077" z3="-0.968623"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.541846" y3="1.063438" z3="-0.727853"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.975258" y3="2.252689" z3="0.956909"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.396216" y3="2.244971" z3="0.150075"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.224837" y3="0.086091" z3="1.107175"/> | |
| 22 | <atom id="a12" elementType="C" x3="1.542881" y3="-1.072351" z3="0.388301"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.032730" y3="-2.051922" z3="0.430734"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.922009" y3="-2.005700" z3="-0.908294"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.356702" y3="-1.177723" z3="-1.289710"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="2"/> | |
| 31 | <bond atomRefs2="a5 a1" order="1"/> | |
| 32 | <bond atomRefs2="a3 a6" order="1"/> | |
| 33 | <bond atomRefs2="a6 a7" order="1"/> | |
| 34 | <bond atomRefs2="a6 a8" order="2"/> | |
| 35 | <bond atomRefs2="a1 a9" order="1"/> | |
| 36 | <bond atomRefs2="a2 a10" order="1"/> | |
| 37 | <bond atomRefs2="a5 a11" order="1"/> | |
| 38 | <bond atomRefs2="a5 a12" order="2"/> | |
| 39 | <bond atomRefs2="a12 a4" order="1"/> | |
| 40 | <bond atomRefs2="a12 a13" order="1"/> | |
| 41 | <bond atomRefs2="a7 a14" order="1"/> | |
| 42 | <bond atomRefs2="a7 a15" order="1"/> | |
| 43 | </bondArray> | |
| 44 | <propertyList> | |
| 45 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1246</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0480128</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:mp" title="Melting point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">109</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pyridine-2-carboxylic_acid"> | |
| 7 | <formula concise=" C 6 H 5 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)"/> | |
| 9 | <name convention="IUPAC">Pyridine-2-carboxylic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.402758" y3="1.199187" z3="0.145287"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.034966" y3="1.132369" z3="-0.111812"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.604495" y3="-0.106178" z3="-0.018993"/> | |
| 14 | <atom id="a4" elementType="N" x3="0.067920" y3="-1.234823" z3="0.326259"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.090941" y3="0.041562" z3="0.490104"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.069392" y3="-0.225135" z3="-0.280214"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.412841" y3="-1.052847" z3="-1.290922"/> | |
| 18 | <atom id="a8" elementType="O" x3="-2.977971" y3="0.353792" z3="0.286550"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.928257" y3="2.157636" z3="0.077410"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.530891" y3="2.032679" z3="-0.375302"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.166147" y3="0.069671" z3="0.693979"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.361197" y3="-1.090999" z3="-1.370154"/> | |
| 23 | <atom id="a13" elementType="C" x3="1.392024" y3="-1.165376" z3="0.577319"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.873774" y3="-2.111539" z3="0.850490"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="2"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="2"/> | |
| 30 | <bond atomRefs2="a5 a1" order="1"/> | |
| 31 | <bond atomRefs2="a3 a6" order="1"/> | |
| 32 | <bond atomRefs2="a6 a7" order="1"/> | |
| 33 | <bond atomRefs2="a6 a8" order="2"/> | |
| 34 | <bond atomRefs2="a1 a9" order="1"/> | |
| 35 | <bond atomRefs2="a2 a10" order="1"/> | |
| 36 | <bond atomRefs2="a5 a11" order="1"/> | |
| 37 | <bond atomRefs2="a7 a12" order="1"/> | |
| 38 | <bond atomRefs2="a5 a13" order="2"/> | |
| 39 | <bond atomRefs2="a13 a4" order="1"/> | |
| 40 | <bond atomRefs2="a13 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">123.1094</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">123.0320284</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">139</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pyridine-2-thiol"> | |
| 7 | <formula concise=" C 5 H 5 N 1 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)"/> | |
| 9 | <name convention="IUPAC">Pyridine-2-thiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.114663" y3="0.502502" z3="0.002052"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.747246" y3="-0.849653" z3="-0.018620"/> | |
| 13 | <atom id="a3" elementType="N" x3="-0.563452" y3="-1.215831" z3="-0.017289"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.527934" y3="-0.271609" z3="0.004189"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.217469" y3="1.088791" z3="0.025356"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.119790" y3="1.473813" z3="0.024131"/> | |
| 17 | <atom id="a7" elementType="S" x3="2.021683" y3="-2.064867" z3="-0.046408"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.174334" y3="0.784166" z3="0.000710"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.557421" y3="-0.647430" z3="0.003762"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.016012" y3="1.836696" z3="0.042572"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.389801" y3="2.534971" z3="0.040481"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.314771" y3="-3.171549" z3="-0.060937"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="2"/> | |
| 27 | <bond atomRefs2="a3 a4" order="1"/> | |
| 28 | <bond atomRefs2="a4 a5" order="2"/> | |
| 29 | <bond atomRefs2="a5 a6" order="1"/> | |
| 30 | <bond atomRefs2="a6 a1" order="2"/> | |
| 31 | <bond atomRefs2="a2 a7" order="1"/> | |
| 32 | <bond atomRefs2="a1 a8" order="1"/> | |
| 33 | <bond atomRefs2="a4 a9" order="1"/> | |
| 34 | <bond atomRefs2="a5 a10" order="1"/> | |
| 35 | <bond atomRefs2="a6 a11" order="1"/> | |
| 36 | <bond atomRefs2="a7 a12" order="1"/> | |
| 37 | </bondArray> | |
| 38 | <propertyList> | |
| 39 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">111.1649</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">111.0142702</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:mp" title="Melting point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">128</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pyridine"> | |
| 7 | <formula concise=" C 5 H 5 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H5N/c1-2-4-6-5-3-1/h1-5H"/> | |
| 9 | <name convention="IUPAC">Pyridine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.467022" y3="0.212820" z3="-0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.803803" y3="-1.014803" z3="0.000001"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.587736" y3="-1.031229" z3="-0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.282831" y3="0.174319" z3="-0.000000"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.564469" y3="1.370615" z3="0.000002"/> | |
| 16 | <atom id="a6" elementType="N" x3="0.788322" y3="1.383159" z3="-0.000002"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.559714" y3="0.295548" z3="-0.000000"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.373198" y3="-1.949282" z3="0.000000"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.129782" y3="-1.982368" z3="-0.000000"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.377024" y3="0.188328" z3="-0.000000"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.050216" y3="2.352894" z3="0.000000"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="2"/> | |
| 25 | <bond atomRefs2="a2 a3" order="1"/> | |
| 26 | <bond atomRefs2="a3 a4" order="2"/> | |
| 27 | <bond atomRefs2="a4 a5" order="1"/> | |
| 28 | <bond atomRefs2="a5 a6" order="2"/> | |
| 29 | <bond atomRefs2="a6 a1" order="1"/> | |
| 30 | <bond atomRefs2="a1 a7" order="1"/> | |
| 31 | <bond atomRefs2="a2 a8" order="1"/> | |
| 32 | <bond atomRefs2="a3 a9" order="1"/> | |
| 33 | <bond atomRefs2="a4 a10" order="1"/> | |
| 34 | <bond atomRefs2="a5 a11" order="1"/> | |
| 35 | </bondArray> | |
| 36 | <propertyList> | |
| 37 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">79.0999</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">79.0421992</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:mp" title="Melting point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-42</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:bp" title="Boiling point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">115</scalar> | |
| 48 | </property> | |
| 49 | </propertyList> | |
| 50 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variable settings # | |
| 2 | ################################################################# | |
| 3 | set(LOCAL_TARGET htdocs) | |
| 4 | message(STATUS "Generating ${LOCAL_TARGET} Makefile") | |
| 5 | ||
| 6 | file(GLOB htdocs_SRCS *.html) | |
| 7 | ||
| 8 | set(htdocs_files "") | |
| 9 | ||
| 10 | add_custom_target(${LOCAL_TARGET} ALL) | |
| 11 | ||
| 12 | ################################################################# | |
| 13 | # htdocs file handle # | |
| 14 | ################################################################# | |
| 15 | foreach(htdocs_SRC_FILE ${htdocs_SRCS}) | |
| 16 | get_filename_component(htdocs_FILE ${htdocs_SRC_FILE} NAME) | |
| 17 | ||
| 18 | add_custom_command(TARGET ${LOCAL_TARGET} | |
| 19 | COMMAND cp ${htdocs_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${htdocs_FILE} | |
| 20 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 21 | ) | |
| 22 | set(htdocs_files ${htdocs_files} ${htdocs_FILE}) | |
| 23 | endforeach(htdocs_SRC_FILE) | |
| 24 | ||
| 25 | ################################################################# | |
| 26 | # Install files # | |
| 27 | ################################################################# | |
| 28 | install(FILES ${htdocs_files} DESTINATION ${SHARE_HOME}/htdocs) | |
| 29 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> | |
| 2 | <html xmlns="http://www.w3.org/1999/xhtml" xml:lang="en" lang="en"> | |
| 3 | <head> | |
| 4 | <title>The Chemical Structures Project -- Notices</title> | |
| 5 | <meta name="author" content="Jerome Pansanel" /> | |
| 6 | <meta name="keywords" content="chemical, structures, chemical structures, chemistry, database, chemical database, open data, free software, open source" /> | |
| 7 | <meta name="description" content="The Chemical Structures Database aims to provide a complete set of 3D molecular structures. The database is freely available under the BSD license." /> | |
| 8 | <meta http-equiv="content-type" content="text/html; charset=UTF-8" /> | |
| 9 | <meta http-equiv="content-type" content="application/xhtml+xml; charset=UTF-8" /> | |
| 10 | <link href="../styles/style.css" rel="stylesheet" type="text/css" /> | |
| 11 | </head> | |
| 12 | <body> | |
| 13 | ||
| 14 | <!-- Header Section --> | |
| 15 | <div id="header"> | |
| 16 | <img src="../images/header.png" alt="Header image" /> | |
| 17 | </div> | |
| 18 | ||
| 19 | <!-- Main Section --> | |
| 20 | <div id="main"> | |
| 21 | ||
| 22 | <h3>License</h3> | |
| 23 | ||
| 24 | <p> | |
| 25 | <pre> | |
| 26 | Copyright 2006-2009 The Chemical Structures Project. All rights reserved. | |
| 27 | ||
| 28 | Redistribution and use in source and binary forms, with or without | |
| 29 | modification, are permitted provided that the following conditions | |
| 30 | are met: | |
| 31 | 1. Redistributions of source code must retain the above copyright | |
| 32 | notice, this list of conditions and the following disclaimer. | |
| 33 | 2. Redistributions in binary form must reproduce the above copyright | |
| 34 | notice, this list of conditions and the following disclaimer in the | |
| 35 | documentation and/or other materials provided with the distribution. | |
| 36 | ||
| 37 | THIS SOFTWARE IS PROVIDED BY THE CHEMICAL STRUCTURES PROJECT ``AS IS'' AND ANY | |
| 38 | EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED | |
| 39 | WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE | |
| 40 | DISCLAIMED. IN NO EVENT SHALL THE CHEMICAL STRUCTURES PROJECT OR CONTRIBUTORS | |
| 41 | BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR | |
| 42 | CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE | |
| 43 | GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) | |
| 44 | HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT | |
| 45 | LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT | |
| 46 | OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. | |
| 47 | </pre> | |
| 48 | </p> | |
| 49 | ||
| 50 | <h3>Contributions</h3> | |
| 51 | ||
| 52 | <p>The Chemical Structures project could not succeed without the | |
| 53 | involvement of the following contributors: | |
| 54 | <ul> | |
| 55 | <li>Jean Bréfort</li> | |
| 56 | <li>I-Yuan Chiang</li> | |
| 57 | <li>Georges Khaznadar</li> | |
| 58 | <li>Jérôme Kieffer</li> | |
| 59 | <li>Patrick Lax</li> | |
| 60 | <li>Carsten Niehaus</li> | |
| 61 | <li>Noel O'Boyle</li> | |
| 62 | <li>Egon Willighagen</li> | |
| 63 | </ul> | |
| 64 | </p> | |
| 65 | ||
| 66 | </div> | |
| 67 | ||
| 68 | <!-- Footer Section --> | |
| 69 | <div class="footer"> | |
| 70 | <a href="http://www.alchem.org/"><img src="../images/alchemlogo.png" alt="Header image"/></a> | |
| 71 | <a href="http://www.blueobelisk.org/"><img src="../images/bologo.png" alt="Header image"/></a> | |
| 72 | <a href="http://sourceforge.net/projects/chem-file"><img src="http://sflogo.sourceforge.net/sflogo.php?group_id=169897&type=1" width="88" height="31" border="0" alt="SourceForge.net Logo" /></a> | |
| 73 | </div> | |
| 74 | ||
| 75 | </body> | |
| 76 | </html> |
| 0 | ################################################################# | |
| 1 | # Local variable settings # | |
| 2 | ################################################################# | |
| 3 | set(LOCAL_TARGET images) | |
| 4 | message(STATUS "Generating ${LOCAL_TARGET} Makefile") | |
| 5 | ||
| 6 | file(GLOB image_SRCS *.png *.ico) | |
| 7 | set(image_files "") | |
| 8 | ||
| 9 | add_custom_target(${LOCAL_TARGET} ALL) | |
| 10 | ||
| 11 | ################################################################# | |
| 12 | # Image file handle # | |
| 13 | ################################################################# | |
| 14 | foreach(image_SRC_FILE ${image_SRCS}) | |
| 15 | get_filename_component(image_FILE ${image_SRC_FILE} NAME) | |
| 16 | ||
| 17 | add_custom_command(TARGET ${LOCAL_TARGET} | |
| 18 | COMMAND cp ${image_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${image_FILE} | |
| 19 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 20 | ) | |
| 21 | set(image_files ${image_files} ${image_FILE}) | |
| 22 | endforeach(image_SRC_FILE) | |
| 23 | ||
| 24 | ################################################################# | |
| 25 | # Install files # | |
| 26 | ################################################################# | |
| 27 | install(FILES ${image_files} DESTINATION ${SHARE_HOME}/images) |
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| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "../xml/index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Chemical Structures</title> | |
| 4 | <title xml:lang="de">Chemische Strukturen</title> | |
| 5 | <title xml:lang="es">Estructuras de moléculas</title> | |
| 6 | <title xml:lang="fr">Structures de molécules</title> | |
| 7 | <title xml:lang="nl">Molekulaire Structuren</title> | |
| 8 | <title xml:lang="tw">Chemical Structures 化學構造資料庫</title> | |
| 9 | <entry> | |
| 10 | <name xml:lang="en">Acid anhydrides</name> | |
| 11 | <name xml:lang="de">Säureanhydride</name> | |
| 12 | <name xml:lang="es">Anhídridos de ácido</name> | |
| 13 | <name xml:lang="fr">Anhydrides d'acide</name> | |
| 14 | <name xml:lang="nl">Carbonzuuranhydride</name> | |
| 15 | <name xml:lang="tw">Acid anhydrides 酸酐</name> | |
| 16 | <dirname>acid_anhydrides</dirname> | |
| 17 | <authors>Jerome Pansanel</authors> | |
| 18 | <date>2007-09-17</date> | |
| 19 | </entry> | |
| 20 | <entry> | |
| 21 | <name xml:lang="en">Alcohols</name> | |
| 22 | <name xml:lang="de">Alkohole</name> | |
| 23 | <name xml:lang="es">Alcohols</name> | |
| 24 | <name xml:lang="fr">Alcools</name> | |
| 25 | <name xml:lang="nl">Alcoholen</name> | |
| 26 | <name xml:lang="tw">Alcohols 醇類</name> | |
| 27 | <dirname>alcohols</dirname> | |
| 28 | <authors>Jerome Pansanel</authors> | |
| 29 | <date>2006-06-13</date> | |
| 30 | </entry> | |
| 31 | <entry> | |
| 32 | <name xml:lang="en">Aldehydes</name> | |
| 33 | <name xml:lang="de">Aldehyde</name> | |
| 34 | <name xml:lang="es">Aldehídos</name> | |
| 35 | <name xml:lang="fr">Aldéhydes</name> | |
| 36 | <name xml:lang="nl">Aldehyden</name> | |
| 37 | <name xml:lang="tw">Aldehydes 醛類</name> | |
| 38 | <dirname>aldehydes</dirname> | |
| 39 | <authors>Jerome Pansanel</authors> | |
| 40 | <date>2006-06-13</date> | |
| 41 | </entry> | |
| 42 | <entry> | |
| 43 | <name xml:lang="en">Alkanes</name> | |
| 44 | <name xml:lang="de">Alkane</name> | |
| 45 | <name xml:lang="es">Alcanos</name> | |
| 46 | <name xml:lang="fr">Alcanes</name> | |
| 47 | <name xml:lang="nl">Alkanen</name> | |
| 48 | <name xml:lang="tw">Alkanes 烷類</name> | |
| 49 | <dirname>alkanes</dirname> | |
| 50 | <authors>Jerome Pansanel</authors> | |
| 51 | <date>2006-06-13</date> | |
| 52 | </entry> | |
| 53 | <entry> | |
| 54 | <name xml:lang="en">Alkenes</name> | |
| 55 | <name xml:lang="de">Alkene</name> | |
| 56 | <name xml:lang="es">Alquenos</name> | |
| 57 | <name xml:lang="fr">Alcènes</name> | |
| 58 | <name xml:lang="nl">Alkenen</name> | |
| 59 | <name xml:lang="tw">Alkenes 烯類</name> | |
| 60 | <dirname>alkenes</dirname> | |
| 61 | <authors>Jerome Pansanel</authors> | |
| 62 | <date>2006-06-13</date> | |
| 63 | </entry> | |
| 64 | <entry> | |
| 65 | <name xml:lang="en">Alkynes</name> | |
| 66 | <name xml:lang="de">Alkine</name> | |
| 67 | <name xml:lang="es">Alquinos</name> | |
| 68 | <name xml:lang="fr">Alcynes</name> | |
| 69 | <name xml:lang="nl">Alkynen</name> | |
| 70 | <name xml:lang="tw">Alkynes 炔類</name> | |
| 71 | <dirname>alkynes</dirname> | |
| 72 | <authors>Jerome Pansanel</authors> | |
| 73 | <date>2006-11-03</date> | |
| 74 | </entry> | |
| 75 | <entry> | |
| 76 | <name xml:lang="en">Amides</name> | |
| 77 | <name xml:lang="de">Amide</name> | |
| 78 | <name xml:lang="es">Amidas</name> | |
| 79 | <name xml:lang="fr">Amides</name> | |
| 80 | <name xml:lang="nl">Amides</name> | |
| 81 | <name xml:lang="tw">Amides 醯胺類</name> | |
| 82 | <dirname>amides</dirname> | |
| 83 | <authors>Jerome Pansanel</authors> | |
| 84 | <date>2006-06-13</date> | |
| 85 | </entry> | |
| 86 | <entry> | |
| 87 | <name xml:lang="en">Amines</name> | |
| 88 | <name xml:lang="de">Amine</name> | |
| 89 | <name xml:lang="es">Aminas</name> | |
| 90 | <name xml:lang="fr">Amines</name> | |
| 91 | <name xml:lang="nl">Amines</name> | |
| 92 | <name xml:lang="tw">Amines 胺類</name> | |
| 93 | <dirname>amines</dirname> | |
| 94 | <authors>Jerome Pansanel</authors> | |
| 95 | <date>2006-06-13</date> | |
| 96 | </entry> | |
| 97 | <entry> | |
| 98 | <name xml:lang="en">Amino acids</name> | |
| 99 | <name xml:lang="de">Aminosäuren</name> | |
| 100 | <name xml:lang="es">Aminoácidos</name> | |
| 101 | <name xml:lang="fr">Acides aminés</name> | |
| 102 | <name xml:lang="nl">Aminozuren</name> | |
| 103 | <name xml:lang="tw">Amino acids 胺基酸</name> | |
| 104 | <dirname>amino_acids</dirname> | |
| 105 | <authors>Jerome Pansanel</authors> | |
| 106 | <date>2006-06-13</date> | |
| 107 | </entry> | |
| 108 | <entry> | |
| 109 | <name xml:lang="en">Aromatics</name> | |
| 110 | <name xml:lang="de">Aromate</name> | |
| 111 | <name xml:lang="es">Aromáticos</name> | |
| 112 | <name xml:lang="fr">Aromatiques</name> | |
| 113 | <name xml:lang="nl">Aromaten</name> | |
| 114 | <name xml:lang="tw">Aromatics 芳香族</name> | |
| 115 | <dirname>aromatics</dirname> | |
| 116 | <authors>Jerome Pansanel</authors> | |
| 117 | <date>2006-06-13</date> | |
| 118 | </entry> | |
| 119 | <entry> | |
| 120 | <name xml:lang="en">Carbamides</name> | |
| 121 | <name xml:lang="de">Carbamide</name> | |
| 122 | <name xml:lang="es">Carbamidas</name> | |
| 123 | <name xml:lang="fr">Carbamides</name> | |
| 124 | <name xml:lang="nl">Carbamides</name> | |
| 125 | <name xml:lang="tw">Carbamides 羰基胺類</name> | |
| 126 | <dirname>carbamides</dirname> | |
| 127 | <authors>Jerome Pansanel</authors> | |
| 128 | <date>2006-07-13</date> | |
| 129 | </entry> | |
| 130 | <entry> | |
| 131 | <name xml:lang="en">Carbohydrates</name> | |
| 132 | <name xml:lang="de">Kohlenhydrate</name> | |
| 133 | <name xml:lang="es">Hidratos de carbono</name> | |
| 134 | <name xml:lang="fr">Carbohydrates</name> | |
| 135 | <name xml:lang="nl">Koolhydraten</name> | |
| 136 | <name xml:lang="tw">Carbohydrates 碳水化合物</name> | |
| 137 | <dirname>carbohydrates</dirname> | |
| 138 | <authors>Jerome Pansanel</authors> | |
| 139 | <date>2006-07-13</date> | |
| 140 | </entry> | |
| 141 | <entry> | |
| 142 | <name xml:lang="en">Carboxylic acids</name> | |
| 143 | <name xml:lang="de">Carbonsäuren</name> | |
| 144 | <name xml:lang="es">Ácidos carboxílicos</name> | |
| 145 | <name xml:lang="fr">Acides carboxyliques</name> | |
| 146 | <name xml:lang="nl">Carbonzuren</name> | |
| 147 | <name xml:lang="tw">Carboxylic acids 羧酸</name> | |
| 148 | <dirname>carboxylic_acids</dirname> | |
| 149 | <authors>Jerome Pansanel</authors> | |
| 150 | <date>2006-06-13</date> | |
| 151 | </entry> | |
| 152 | <entry> | |
| 153 | <name xml:lang="en">Drugs</name> | |
| 154 | <name xml:lang="de">Drogen</name> | |
| 155 | <name xml:lang="es">Drogas</name> | |
| 156 | <name xml:lang="fr">Drogues</name> | |
| 157 | <name xml:lang="nl">Drugs</name> | |
| 158 | <name xml:lang="tw">Drugs 藥物</name> | |
| 159 | <dirname>drugs</dirname> | |
| 160 | <authors>Jerome Pansanel</authors> | |
| 161 | <date>2006-06-13</date> | |
| 162 | </entry> | |
| 163 | <entry> | |
| 164 | <name xml:lang="en">Esters</name> | |
| 165 | <name xml:lang="de">Ester</name> | |
| 166 | <name xml:lang="es">Ésters</name> | |
| 167 | <name xml:lang="fr">Esters</name> | |
| 168 | <name xml:lang="nl">Esters</name> | |
| 169 | <name xml:lang="tw">Esters 酯類</name> | |
| 170 | <dirname>esters</dirname> | |
| 171 | <authors>Jerome Pansanel</authors> | |
| 172 | <date>2006-06-13</date> | |
| 173 | </entry> | |
| 174 | <entry> | |
| 175 | <name xml:lang="en">Ethers</name> | |
| 176 | <name xml:lang="de">Ether</name> | |
| 177 | <name xml:lang="es">Éters</name> | |
| 178 | <name xml:lang="fr">Ethers</name> | |
| 179 | <name xml:lang="nl">Ethers</name> | |
| 180 | <name xml:lang="tw">Ethers 醚類</name> | |
| 181 | <dirname>ethers</dirname> | |
| 182 | <authors>Jerome Pansanel</authors> | |
| 183 | <date>2006-06-13</date> | |
| 184 | </entry> | |
| 185 | <entry> | |
| 186 | <name xml:lang="en">Fatty acids</name> | |
| 187 | <name xml:lang="de">Fettsäuren</name> | |
| 188 | <name xml:lang="es">Ácidos grasos</name> | |
| 189 | <name xml:lang="fr">Acides gras</name> | |
| 190 | <name xml:lang="nl">Vetzuren</name> | |
| 191 | <name xml:lang="tw">Fatty acids 脂肪酸</name> | |
| 192 | <dirname>fatty_acids</dirname> | |
| 193 | <authors>Jerome Pansanel</authors> | |
| 194 | <date>2006-06-13</date> | |
| 195 | </entry> | |
| 196 | <entry> | |
| 197 | <name xml:lang="en">Haloalkanes</name> | |
| 198 | <name xml:lang="de">Halogenalkane</name> | |
| 199 | <name xml:lang="es">Haloalcanos</name> | |
| 200 | <name xml:lang="fr">Halogénures d'alkyle</name> | |
| 201 | <name xml:lang="nl">Gehalogeneerde Alkanen</name> | |
| 202 | <name xml:lang="tw">Haloalkanes 鹵烷類</name> | |
| 203 | <dirname>haloalkanes</dirname> | |
| 204 | <authors>Jerome Pansanel</authors> | |
| 205 | <date>2006-06-13</date> | |
| 206 | </entry> | |
| 207 | <entry> | |
| 208 | <name xml:lang="en">Heteroaromatics</name> | |
| 209 | <name xml:lang="de">Heteroaromaten</name> | |
| 210 | <name xml:lang="es">Heteroaromáticos</name> | |
| 211 | <name xml:lang="fr">Hétéroaromatiques</name> | |
| 212 | <name xml:lang="nl">Heteroaromaten</name> | |
| 213 | <name xml:lang="tw">Heteroaromatics 雜芳族</name> | |
| 214 | <dirname>heteroaromatics</dirname> | |
| 215 | <authors>Jerome Pansanel</authors> | |
| 216 | <date>2006-07-31</date> | |
| 217 | </entry> | |
| 218 | <entry> | |
| 219 | <name xml:lang="en">Ketones</name> | |
| 220 | <name xml:lang="de">Ketone</name> | |
| 221 | <name xml:lang="es">Cetonas</name> | |
| 222 | <name xml:lang="fr">Cétones</name> | |
| 223 | <name xml:lang="nl">Ketonen</name> | |
| 224 | <name xml:lang="tw">Ketones 酮類</name> | |
| 225 | <dirname>ketones</dirname> | |
| 226 | <authors>Jerome Pansanel</authors> | |
| 227 | <date>2006-06-13</date> | |
| 228 | </entry> | |
| 229 | <entry> | |
| 230 | <name xml:lang="en">Macrocycles</name> | |
| 231 | <name xml:lang="de">Makrozyklen</name> | |
| 232 | <name xml:lang="es">Macrociclos</name> | |
| 233 | <name xml:lang="fr">Macrocycles</name> | |
| 234 | <name xml:lang="nl">Grote ringsystemen</name> | |
| 235 | <name xml:lang="tw">Macrocycles 大環類</name> | |
| 236 | <dirname>macrocycles</dirname> | |
| 237 | <authors>Jerome Pansanel</authors> | |
| 238 | <date>2007-05-29</date> | |
| 239 | </entry> | |
| 240 | <entry> | |
| 241 | <name xml:lang="en">Natural products</name> | |
| 242 | <name xml:lang="de">Naturstoff</name> | |
| 243 | <name xml:lang="es">Sustancias naturales</name> | |
| 244 | <name xml:lang="fr">Substances naturelles</name> | |
| 245 | <name xml:lang="nl">Natuurlijke chemicaliën</name> | |
| 246 | <name xml:lang="tw">Natural products 天然產物/化合物</name> | |
| 247 | <dirname>natural_products</dirname> | |
| 248 | <authors>Jerome Pansanel</authors> | |
| 249 | <date>2009-07-07</date> | |
| 250 | </entry> | |
| 251 | <entry> | |
| 252 | <name xml:lang="en">Nitriles</name> | |
| 253 | <name xml:lang="de">Nitrile</name> | |
| 254 | <name xml:lang="es">Nitrilos</name> | |
| 255 | <name xml:lang="fr">Nitriles</name> | |
| 256 | <name xml:lang="nl">Nitrillen</name> | |
| 257 | <name xml:lang="tw">Nitriles 腈類</name> | |
| 258 | <dirname>nitriles</dirname> | |
| 259 | <authors>Jerome Pansanel</authors> | |
| 260 | <date>2006-06-13</date> | |
| 261 | </entry> | |
| 262 | <entry> | |
| 263 | <name xml:lang="en">Nitroalkanes</name> | |
| 264 | <name xml:lang="de">Nitroalkane</name> | |
| 265 | <name xml:lang="es">Nitroalcanos</name> | |
| 266 | <name xml:lang="fr">Nitroalcanes</name> | |
| 267 | <name xml:lang="nl">Nitroalkanen</name> | |
| 268 | <name xml:lang="tw">Nitroalkanes 硝基烷類</name> | |
| 269 | <dirname>nitroalkanes</dirname> | |
| 270 | <authors>Jerome Pansanel</authors> | |
| 271 | <date>2006-11-20</date> | |
| 272 | </entry> | |
| 273 | <entry> | |
| 274 | <name xml:lang="en">Nucleobases</name> | |
| 275 | <name xml:lang="de">Nukleobasen</name> | |
| 276 | <name xml:lang="es">Nucleobases</name> | |
| 277 | <name xml:lang="fr">Nucléobases</name> | |
| 278 | <name xml:lang="nl">Nucleotiden</name> | |
| 279 | <name xml:lang="tw">Nucleobases 鹼基/核鹼基</name> | |
| 280 | <dirname>nucleobases</dirname> | |
| 281 | <authors>Jerome Pansanel</authors> | |
| 282 | <date>2006-06-13</date> | |
| 283 | </entry> | |
| 284 | <entry> | |
| 285 | <name xml:lang="en">Peptides</name> | |
| 286 | <name xml:lang="es">Péptidos</name> | |
| 287 | <name xml:lang="de">Peptide</name> | |
| 288 | <name xml:lang="fr">Peptides</name> | |
| 289 | <name xml:lang="nl">Peptiden</name> | |
| 290 | <name xml:lang="tw">Peptides 胜肽</name> | |
| 291 | <dirname>peptides</dirname> | |
| 292 | <authors>Jerome Pansanel</authors> | |
| 293 | <date>2009-07-07</date> | |
| 294 | </entry> | |
| 295 | <entry> | |
| 296 | <name xml:lang="en">Polycyclic alkanes</name> | |
| 297 | <name xml:lang="de">Polyzyklische Alkane</name> | |
| 298 | <name xml:lang="es">Alcanos policíclicos</name> | |
| 299 | <name xml:lang="fr">Alcanes polycycliques</name> | |
| 300 | <name xml:lang="nl">Polycyclische Alkanen</name> | |
| 301 | <name xml:lang="tw">Polycyclic alkanes 多環烷類</name> | |
| 302 | <dirname>polycyclic_alkanes</dirname> | |
| 303 | <authors>Jerome Pansanel</authors> | |
| 304 | <date>2006-07-31</date> | |
| 305 | </entry> | |
| 306 | <entry> | |
| 307 | <name xml:lang="en">Polycyclic aromatics</name> | |
| 308 | <name xml:lang="de">Polyzyklische Aromaten</name> | |
| 309 | <name xml:lang="es">Aromáticos policíclicos</name> | |
| 310 | <name xml:lang="fr">Aromatiques polycycliques</name> | |
| 311 | <name xml:lang="nl">Polycyclische Aromaten</name> | |
| 312 | <name xml:lang="tw">Polycyclic aromatics 多環芳香類</name> | |
| 313 | <dirname>polycyclic_aromatics</dirname> | |
| 314 | <authors>Jerome Pansanel</authors> | |
| 315 | <date>2006-07-31</date> | |
| 316 | </entry> | |
| 317 | <entry> | |
| 318 | <name xml:lang="en">Sulfones</name> | |
| 319 | <name xml:lang="de">Sulfone</name> | |
| 320 | <name xml:lang="es">Sulfonas</name> | |
| 321 | <name xml:lang="fr">Sulfones</name> | |
| 322 | <name xml:lang="nl">Sulfonen</name> | |
| 323 | <name xml:lang="tw">Sulfones 碸類</name> | |
| 324 | <dirname>sulfones</dirname> | |
| 325 | <authors>Jerome Pansanel</authors> | |
| 326 | <date>2006-11-20</date> | |
| 327 | </entry> | |
| 328 | <entry> | |
| 329 | <name xml:lang="en">Sulfoxides</name> | |
| 330 | <name xml:lang="de">Sulfoxide</name> | |
| 331 | <name xml:lang="es">Sulfóxidos</name> | |
| 332 | <name xml:lang="fr">Sulfoxydes</name> | |
| 333 | <name xml:lang="nl">Sulfoxides</name> | |
| 334 | <name xml:lang="tw">Sulfoxides 亞碸類</name> | |
| 335 | <dirname>sulfoxides</dirname> | |
| 336 | <authors>Jerome Pansanel</authors> | |
| 337 | <date>2006-11-20</date> | |
| 338 | </entry> | |
| 339 | <entry> | |
| 340 | <name xml:lang="en">Thioethers</name> | |
| 341 | <name xml:lang="de">Thioether</name> | |
| 342 | <name xml:lang="es">Tioéters</name> | |
| 343 | <name xml:lang="fr">Thioéthers</name> | |
| 344 | <name xml:lang="nl">Thioethers</name> | |
| 345 | <name xml:lang="tw">Thioethers 硫醚類</name> | |
| 346 | <dirname>thioethers</dirname> | |
| 347 | <authors>Jerome Pansanel</authors> | |
| 348 | <date>2006-07-31</date> | |
| 349 | </entry> | |
| 350 | <entry> | |
| 351 | <name xml:lang="en">Thiols</name> | |
| 352 | <name xml:lang="de">Thiole</name> | |
| 353 | <name xml:lang="es">Tiols</name> | |
| 354 | <name xml:lang="fr">Thiols</name> | |
| 355 | <name xml:lang="nl">Thiolen</name> | |
| 356 | <name xml:lang="tw">Thiols 硫醇類</name> | |
| 357 | <dirname>thiols</dirname> | |
| 358 | <authors>Jerome Pansanel</authors> | |
| 359 | <date>2006-11-20</date> | |
| 360 | </entry> | |
| 361 | <entry> | |
| 362 | <name xml:lang="en">Water</name> | |
| 363 | <name xml:lang="de">Wasser</name> | |
| 364 | <name xml:lang="es">Agua</name> | |
| 365 | <name xml:lang="fr">Eau</name> | |
| 366 | <name xml:lang="nl">Water</name> | |
| 367 | <name xml:lang="tw">Water 水</name> | |
| 368 | <dirname>water</dirname> | |
| 369 | <authors>Jerome Pansanel</authors> | |
| 370 | <date>2006-06-13</date> | |
| 371 | </entry> | |
| 372 | </index> |
| 0 | # Developers: to add a description of changes you have made, | |
| 1 | # add it on a line starting with # below the "version=..." line | |
| 2 | ||
| 3 | version=11.6.25 | |
| 4 | ||
| 5 | # bug fix: select model=1 does not work (since 11.6.RC17!) | |
| 6 | # bug fix: dipole offsetside not working for molecular dipole (EVER!) | |
| 7 | # bug fix: 2 pixels off in y for labels. Don't know why I thought that was necessary in Text.java::setBoxXY. | |
| 8 | # bug fix: dipoles cannot be colored by name | |
| 9 | # bug fix: dipole settings not accessible via wildcards | |
| 10 | # bug fix: gzipped gzip file not read properly. (Jmol-FAH files) | |
| 11 | # bug fix: Crystallographic Information File not recognized. | |
| 12 | ||
| 13 | # ----------------------------------------------------------------------------- | |
| 14 | ||
| 15 | #version=11.6.24 | |
| 16 | ||
| 17 | # bug fix: Application setAppletContext null pointer | |
| 18 | # bug fix: point + integer wrong result | |
| 19 | # bug fix: biomolecules for new PDB format | |
| 20 | # bug fix: isosurface cavity colorscheme not applied | |
| 21 | # bug fix: isosurface cavity colorscheme "sets" error | |
| 22 | # bug fix: selected connected(hbond) not working. | |
| 23 | ||
| 24 | # ----------------------------------------------------------------------------- | |
| 25 | ||
| 26 | #version=11.6.23 | |
| 27 | ||
| 28 | # bug fix: {atomExpression}.fxyz does not return factional value, just 0.0 | |
| 29 | # bug fix: Hall lattice operation (SHELX only) could place atoms in unexpected unit cell | |
| 30 | # bug fix: unitCell normalization error could miss some atoms in multi-unit cell visualizations | |
| 31 | # bug fix: calculate hbonds can fail when group does not have O or OXT atoms | |
| 32 | # bug fix: data "append" does not set model the way load "append" does | |
| 33 | # bug fix: application frame arrows do not work after loading multiple models | |
| 34 | # bug fix: isosurface incorrectly setting number of grid points for MEP surface map | |
| 35 | ||
| 36 | # ----------------------------------------------------------------------------- | |
| 37 | ||
| 38 | #version=11.6.22 | |
| 39 | ||
| 40 | # bug fix: minimization callback does not report dE | |
| 41 | # bug fix: minimization does not interrupt or stop in applet | |
| 42 | # bug fix: rotate quaternion with NaN values not ignored | |
| 43 | # bug fix: applet console not closed when web page destroyed | |
| 44 | # bug fix: autoBond option in Preference menu was not writing to properties file in $HOME/.jmol | |
| 45 | # bug fix: load file:///xxx.xxx (file:/// with file in root path) causes unrecoverable exception | |
| 46 | # bug fix: signed applet JmolAppletSigned0.jar does not include minimizer in internal jar index | |
| 47 | # bug fix: rotate -x n rotates wrong direction | |
| 48 | # bug fix: Jaguar reader vibrations not correct | |
| 49 | ||
| 50 | # ----------------------------------------------------------------------------- | |
| 51 | ||
| 52 | #version=11.6.21 | |
| 53 | ||
| 54 | # bug fix: reading multiple files from a ZIP file collection, Jmol was forcing autobond | |
| 55 | # even when bonds were defined | |
| 56 | # bug fix: (application) animation tooltips incorrect | |
| 57 | # bug fix: V3000 reader chokes on CHG=n and does not recognize MASS=n | |
| 58 | # bug fix: MOL files within ZIP files do not respect bonding. | |
| 59 | # (not fully fixed, but fixed when reading single MOL files from ZIP files) | |
| 60 | ||
| 61 | # ----------------------------------------------------------------------------- | |
| 62 | ||
| 63 | #version=11.6.20 | |
| 64 | ||
| 65 | # bug fix: automatic adjustment for 5D (spherical) orbitals, especially for Spartan Smol reader | |
| 66 | # bug fix: try/catch needed around rendering | |
| 67 | # bug fix: animation/spin while script is rendering can cause Exception | |
| 68 | # bug fix: MO rendering with antialiasDisplay information font incorrect | |
| 69 | # bug fix: draw arrow/vector slightly overshoots end point | |
| 70 | ||
| 71 | # ----------------------------------------------------------------------------- | |
| 72 | ||
| 73 | #version=11.6.19 | |
| 74 | ||
| 75 | # bug fix: isosurface/mo FRONTONLY not operative | |
| 76 | # bug fix: MO calculations skips d2+ orbital due to integer division. | |
| 77 | # bug fix: (application) measurement tool bar icon not toggling | |
| 78 | # bug fix: "color MO" if executed twice can crash Jmol | |
| 79 | ||
| 80 | # ----------------------------------------------------------------------------- | |
| 81 | ||
| 82 | #version=11.6.18 | |
| 83 | ||
| 84 | # bug fix: line raster not completing lines | |
| 85 | # bug fix: (Application) meaurement table not updating properly | |
| 86 | # bug fix: subtle MarchingSquares calculation error produces incorrect contours for mapped plane | |
| 87 | # bug fix: isosurface TRIANGLES not turning off when isosurface cleared | |
| 88 | # bug fix: remapping colors of translucent isosurface can have incorrect colors | |
| 89 | # bug fix: isosurface sphere 1.0 map molecular not working | |
| 90 | # bug fix: MO calculation with selected atoms can fail | |
| 91 | # bug fix: Jmol in other applications not initialized the same way can cause null pointer exception loading file with symmetry | |
| 92 | ||
| 93 | # ----------------------------------------------------------------------------- | |
| 94 | ||
| 95 | #version=11.6.17 | |
| 96 | ||
| 97 | # bug fix: Spartan reader reads MOs improperly when only a partials set of MOs is included in the file | |
| 98 | # bug fix: Some Spartan files not reading: Compound Document not properly finding root directory block | |
| 99 | ||
| 100 | # ----------------------------------------------------------------------------- | |
| 101 | ||
| 102 | #version=11.6.16 | |
| 103 | ||
| 104 | # bug fix: PDB load filter broken for ANISOU | |
| 105 | # bug fix: isosurface plane improperly coloring nonmapped planes | |
| 106 | # bug fix: Mopac graphf UHF files not read properly for beta orbitals, or can't read file | |
| 107 | ||
| 108 | # ----------------------------------------------------------------------------- | |
| 109 | ||
| 110 | #version=11.6.15 | |
| 111 | ||
| 112 | # bug fix: set picking draw can lose focus during drag operation | |
| 113 | # bug fix: {*}.formalCharge = 1 after {*}.formalCharge = -1 sets formal charge to -7 and exception | |
| 114 | # bug fix: write command does not report full path to file written | |
| 115 | # bug fix: Menu File|Open does not honor "start in" directory | |
| 116 | ||
| 117 | # ----------------------------------------------------------------------------- | |
| 118 | ||
| 119 | #version=11.6.14 | |
| 120 | ||
| 121 | # bug fix: @~xxx({xxxx}) compiler bug | |
| 122 | # bug fix: structure helix ({xx:yy}) compiler bug | |
| 123 | # bug fix: user menu write povray/vrml/maya missing quotation marks in command | |
| 124 | ||
| 125 | # ----------------------------------------------------------------------------- | |
| 126 | ||
| 127 | #version=11.6.13 | |
| 128 | ||
| 129 | # bug fix: user menu ...Text menus not translated | |
| 130 | ||
| 131 | # ----------------------------------------------------------------------------- | |
| 132 | ||
| 133 | #version=11.6.12 | |
| 134 | ||
| 135 | # bug fix: protein-protein hydrogen bonds not calculated across biopolymer boundaries | |
| 136 | # bug fix: quaternion straightness update | |
| 137 | ||
| 138 | # ----------------------------------------------------------------------------- | |
| 139 | ||
| 140 | #version=11.6.11 | |
| 141 | ||
| 142 | # aargh -- forgot to upload file for 11.6.10 | |
| 143 | ||
| 144 | # ----------------------------------------------------------------------------- | |
| 145 | ||
| 146 | #version=11.6.10 | |
| 147 | ||
| 148 | # bug fix: vibrationperiod set to 0 if vibration off when state saved | |
| 149 | ||
| 150 | # ----------------------------------------------------------------------------- | |
| 151 | ||
| 152 | #version=11.6.9 | |
| 153 | ||
| 154 | # bug fix: application -i option still gives message from "set xxxx" | |
| 155 | # bug fix: some quaternions cannot be created from a 3x3, namely: | |
| 156 | # q = quaternion({1 2 -2}, {2 1 2}) = {0.57735026 0.57735026 0.0 0.57735026} (xyzw format) | |
| 157 | # bug fix: ignoreError -- need not get error string | |
| 158 | # bug fix: write image does not set mustRender | |
| 159 | # bug fix: set debugscript and set loglevel do not act in script immediately | |
| 160 | # bug fix: translations of Console not implemented correctly | |
| 161 | # bug fix: translation not disabled when messageCallback is present | |
| 162 | # bug fix: script error messages not updating when language changed | |
| 163 | # bug fix: MO scale | |
| 164 | # bug fix: measure allConnected broken | |
| 165 | ||
| 166 | # ----------------------------------------------------------------------------- | |
| 167 | ||
| 168 | #version=11.6.8 | |
| 169 | ||
| 170 | # bug fix: write .... @{...} fails | |
| 171 | # bug fix: write .... @{...} can fail | |
| 172 | # bug fix: write image CLIPBOARD broken | |
| 173 | # bug fix: select {*.ca} (phi < select(y; {*.ca}; y.resno = _x.resno + 1).phi) fails when atomExpression is ({}) | |
| 174 | # bug fix: applet compilation error not sent in termination message | |
| 175 | # bug fix: build javax package does not include Matrix4d.class, AxisAngle4d.class | |
| 176 | # bug fix: compilation of myfunc({1 2 3}) fails | |
| 177 | # bug fix: hover watcher occasional uncaught exception | |
| 178 | ||
| 179 | # ----------------------------------------------------------------------------- | |
| 180 | ||
| 181 | #version=11.6.7 | |
| 182 | ||
| 183 | # bug fix: quaternion straightness update | |
| 184 | # bug fix: applet improperly reporting status of "quiet" commands | |
| 185 | # bug fix: stereo not in state | |
| 186 | # bug fix: stereoDegrees parameter not reported correctly | |
| 187 | ||
| 188 | # ----------------------------------------------------------------------------- | |
| 189 | ||
| 190 | #version=11.6.6 | |
| 191 | ||
| 192 | # bug fix: negative number in range involving ^ still fails | |
| 193 | # bug fix: translucency of mapped isosurfaces not saved in state | |
| 194 | # bug fix: Dialog look and feel for Mac | |
| 195 | ||
| 196 | # ----------------------------------------------------------------------------- | |
| 197 | ||
| 198 | #version=11.6.5 | |
| 199 | ||
| 200 | # bug fix: negative number in range involving ^ fails: select 10^P -17^P | |
| 201 | # bug fix: goto xxx with trailing white space fails to find xxx | |
| 202 | # bug fix: goto with a # comment in the script prior to the target line fails | |
| 203 | # bug fix: two //xxx comments in a row breaks script | |
| 204 | # code: superfast JVXL compression/decompression | |
| 205 | # bug fix: straightness absolute value -- values 0 (not straight) to 1 (straight) | |
| 206 | # load =1crn;calculate straightness;color "bwr" range 0 1;color straightness | |
| 207 | # | |
| 208 | # bug fix: isosurface APBS dx file reader broken (since 4/2007) | |
| 209 | # menu: "Minimize" GT | |
| 210 | ||
| 211 | # ----------------------------------------------------------------------------- | |
| 212 | ||
| 213 | #version=11.6.4 | |
| 214 | ||
| 215 | # bug fix: UFF.txt not included in build | |
| 216 | # bug fix: function definitions occurring before prior script commands are executed. | |
| 217 | # bug fix: message @{xxxx} in function not picking up function context variables | |
| 218 | # bug fix: Some browsers do NOT strip \n from <param> tags, necessitating changes in loadInLine() | |
| 219 | ||
| 220 | # bug fix: "valence" not "valency" in data property_valence | |
| 221 | # bug fix: initializeBspf(); missing in setTrajectory() | |
| 222 | ||
| 223 | # ----------------------------------------------------------------------------- | |
| 224 | ||
| 225 | #version=11.6.3 | |
| 226 | ||
| 227 | # bug fix: set antialiastranslucent false not functional | |
| 228 | # bug fix: text color near black with antialiasdisplay becomes white | |
| 229 | # bug fix: text antialiasing of near-black text looks very bad when antialiased | |
| 230 | ||
| 231 | # ----------------------------------------------------------------------------- | |
| 232 | ||
| 233 | #version=11.6.2 | |
| 234 | ||
| 235 | # bug fix: forcefield file UFF.prm --> UFF.txt | |
| 236 | # bug fix: better Escape method for strings | |
| 237 | # bug fix: connect auto not registered in state | |
| 238 | # bug fix: draw point translucent only draws ring | |
| 239 | # bug fix: load string inline with multiple models fails | |
| 240 | # | |
| 241 | # code: FindBugs fixes for Eval, DrawRenderer, Isosurface, ForceFieldUFF | |
| 242 | # code: ScriptWindow public: sendConsoleEcho,sendConsoleMessage,notifyScriptStart,notifyScriptTermination | |
| 243 | ||
| 244 | # ----------------------------------------------------------------------------- | |
| 245 | ||
| 246 | #version=11.6.1 | |
| 247 | ||
| 248 | # bug fix: set labelToggle malfunctioning | |
| 249 | # bug fix: missing default background for toggled labels | |
| 250 | # bug fix: color {oxygen} translucent blue | |
| 251 | # bug fix: color translucent 1 blue 1-8 integer settings off by one | |
| 252 | # bug fix: background color +/-1 adjustment removed | |
| 253 | # bug fix: spardir within /M... directory | |
| 254 | # bug fix: (minor) "set echo xxx display" equivalent to "set echo xxx displayed" missing | |
| 255 | # bug fix: (minor) "set echo xxx hide" equivalent to "set echo xxx hidden" missing | |
| 256 | ||
| 257 | # ----------------------------------------------------------------------------- | |
| 258 | ||
| 259 | #version=11.6 | |
| 260 | ||
| 261 | # bug fix: GIF encoder color / class not found issues | |
| 262 | # bug fix: very thin cylinder does not appear at all viewing angles | |
| 263 | # bug fix: load "/xxx" with unsigned remote applet loads local file instead of remote root directory | |
| 264 | # bug fix: sulfur/sulphur always spelt as in IUPAC Red Book | |
| 265 | # bug fix: display of aromaticSingle bond for NEW bond results in dotted bond. | |
| 266 | # translation: English language variants no longer ignored | |
| 267 | ||
| 268 | # ----------------------------------------------------------------------------- | |
| 269 | ||
| 270 | #version=11.6.RC18 | |
| 271 | ||
| 272 | # bug fix: fileName not reset after ZAP | |
| 273 | # bug fix: set echo none; color echo green null pointer exception | |
| 274 | # bug fix: .x not recognized | |
| 275 | # bug fix: set xxxCallback "" does not clear callback ("none" was required unnecessarily) | |
| 276 | # bug fix: cartoons ending in helix or strand draw single dot for final amino acid | |
| 277 | ||
| 278 | # ----------------------------------------------------------------------------- | |
| 279 | ||
| 280 | #version=11.6.RC17 | |
| 281 | ||
| 282 | # bug fix: draw scale not saved in state for arc or xy arrow | |
| 283 | # bug fix: drag/drop not enabled on consoles | |
| 284 | # bug fix: Jmol state command "calculate surfaceDistance WITHIN ({...})" not passing compiler | |
| 285 | # bug fix: Swing antialiasDisplay broken due to setTransparentBackground debugging | |
| 286 | # bug fix: trajectories not enabled | |
| 287 | # code: if (true...)/ if (false...) code cleanup | |
| 288 | # bug fix: select model=_modelNumber didn't differentiate between 2.10 and 2.1 | |
| 289 | # bug fix: select model=0.0 caused infinite loop | |
| 290 | ||
| 291 | # ----------------------------------------------------------------------------- | |
| 292 | ||
| 293 | #version=11.6.RC16 | |
| 294 | ||
| 295 | # bug fix: mol2 PDB format better handling of chains and derived element types | |
| 296 | # bug fix: save image button/menu interface broken in 11.6.RC15 | |
| 297 | ||
| 298 | # ----------------------------------------------------------------------------- | |
| 299 | ||
| 300 | #version=11.6.RC15 | |
| 301 | ||
| 302 | # new feature: MOL2 reader is PDB-enabled. | |
| 303 | # new feature: data() and DATA expanded to allow fixed-column entry | |
| 304 | # bug fix: data property_partialcharge does not update atomic partialCharge data itself for MEP | |
| 305 | # but instead just creates a data type "property_partialcharge" | |
| 306 | # bug fix: CML reader failst to load primitive lattice parameters when no symmetry | |
| 307 | # note: CML reader only reads the first structure of a file | |
| 308 | # bug fix: CML reader not assigning atom labels | |
| 309 | # bug fix: CML files not properly loading symmetry | |
| 310 | # bug fix: O- formal charge radius MUCH too large; N+ MUCH too small. -- REMOVED | |
| 311 | # code: thread control for Java Swing in applet context | |
| 312 | # thread creating Swing objects MUST be event thread | |
| 313 | # -- using SwingUtilities.invokeAndWait() from the commandWatcher thread | |
| 314 | # new feature: load menu items for signed applet | |
| 315 | # new feature: save menu items for signed applet | |
| 316 | # bug fix: applet -- setting a jmolScript callback prevents menu updates | |
| 317 | # new feature: minimize menu item | |
| 318 | # new feature: signed applet allows "load ?" and includes previewer | |
| 319 | # bug fix: H-M spacegroup designations specifying nonstandard Hall symbols by default | |
| 320 | ||
| 321 | # new feature: signed applet/application load ?xxx uses load dialog | |
| 322 | # webexport help updated to reflect ability to handle files opened with "load append" | |
| 323 | ||
| 324 | # ----------------------------------------------------------------------------- | |
| 325 | ||
| 326 | #version=11.6.RC14 | |
| 327 | ||
| 328 | # new feature: signed applet may write file, images, scripts, variables to disk. User dialog is required. | |
| 329 | ||
| 330 | # new feature: write GIF | |
| 331 | # code: allows for getJpeg(quality,asString) option to return byte array instead of base64. | |
| 332 | # bug fix: xxx.split()[3].replace does not do selection first | |
| 333 | # bug fix: ramachandran and quaternion derivative not indicating structure due to dropping last atom | |
| 334 | ||
| 335 | # ----------------------------------------------------------------------------- | |
| 336 | ||
| 337 | #version=11.6.RC13 | |
| 338 | ||
| 339 | # bug fix: set historyLevel recording full scripts, not individual commands | |
| 340 | # bug fix: y-offset for echo text and images | |
| 341 | # bug fix/new feature: HIDE/DiSPLAY/DELETE/COLOR $*xxx* extended to ECHO | |
| 342 | # bug fix: findbugs input stream closure | |
| 343 | # translation: add GT.escapeHTML and stricter checking for special characters in file names | |
| 344 | # used by web export. | |
| 345 | ||
| 346 | # ----------------------------------------------------------------------------- | |
| 347 | ||
| 348 | #version=11.6.RC12 | |
| 349 | ||
| 350 | # bug fix: getProperty("atominfo",{atom expression}) not working for "atominfo[0].xxx | |
| 351 | # bug fix: getProperty("modelinfo",{atom expression}) not working | |
| 352 | # new feature: set atomPicking TRUE/FALSE | |
| 353 | # new feature: set bondPicking TRUE/FALSE | |
| 354 | # bug fix: draw pointgroup when principalPlane == null | |
| 355 | # bug fix: findbugs corrections in minimize.forcefield, modelset.AtomCollection, shapespecial.DrawRenderer | |
| 356 | # new feature: applet parameter jmolSetCallback("maximumSize", nnn) -- sets maximum size of applet when resizing to this value | |
| 357 | # cml reader fix for not applying symmetry to first model | |
| 358 | # translation: added GT._ calls for HTML templates and JS in WebExport | |
| 359 | ||
| 360 | # ----------------------------------------------------------------------------- | |
| 361 | ||
| 362 | #version=11.6.RC11 | |
| 363 | ||
| 364 | # bug fix: echo IMAGE and antialiasdisplay | |
| 365 | # bug fix: super/subscripts with antialiasdisplay | |
| 366 | # translation: menu items in console | |
| 367 | # bug fix: web export / language | |
| 368 | # bug fix: draw pointgroup C2 2 not distinguished from draw pointgroup C2 1 | |
| 369 | # bug fix: d2 point groups cause null pointer exception due to missing principal axis | |
| 370 | # bug fix: {*}.x = .... broken | |
| 371 | ||
| 372 | # ----------------------------------------------------------------------------- | |
| 373 | ||
| 374 | #version=11.6.RC10 | |
| 375 | ||
| 376 | # bug fix -- set picking spin, also compatibility of set picking spin and doing measurements | |
| 377 | # bug fix -- draw pointgroup, write pointgroup draw | |
| 378 | ||
| 379 | # ----------------------------------------------------------------------------- | |
| 380 | ||
| 381 | #version=11.6.RC9 | |
| 382 | ||
| 383 | # code: more efficient return of point group information and calculation | |
| 384 | # new feature: getProperty PointGroupInfo | |
| 385 | # bug fix: show pointgroup draw null pointer exception | |
| 386 | # bug fix: print $planeA - capital letters in a draw name disallow finding it. | |
| 387 | ||
| 388 | # ----------------------------------------------------------------------------- | |
| 389 | ||
| 390 | #version=11.6.RC8 | |
| 391 | ||
| 392 | # bug fix: ramachandran / ramachandran r navigation problem | |
| 393 | # code: Minor refactoring and pruning. | |
| 394 | # --- Core applet now 715K (JmolApplet0.jar + _Core, _Jars, _Main, _Popup, and _Viewer) | |
| 395 | # code: Pre-Jmol.js button controls removed, saving about 10K | |
| 396 | # new feature: script APPLET appletName "some script" | |
| 397 | # --allows direct inter-applet communication independent of set SYNC | |
| 398 | # --appletName can be * (all applets), > (other applets), . (this applet), | |
| 399 | # or an applet name such as "jmolApplet0" or just the extension "0" | |
| 400 | # or a quoted set of applet names separated by commas. | |
| 401 | # --for *, the current applet always reports LAST | |
| 402 | # new feature: x = script("some script", "appletName") | |
| 403 | # --same as above | |
| 404 | # --in addition, allows retrieval of information from another applet | |
| 405 | # for example: | |
| 406 | # | |
| 407 | # x = script("print getProperty(\"modelInfo.modelCount\")","B") | |
| 408 | # | |
| 409 | # gets the number of models loaded in applet jmolAppletB. | |
| 410 | # | |
| 411 | # x = script("show orientation moveto","jmolApplet2") | |
| 412 | # | |
| 413 | # gets the current orientation of applet jmolApplet2. | |
| 414 | # | |
| 415 | # xList = script("print getProperty(\"appletInfo.fullName\").split(\"__\")[1] + \":\" + script(\"show rotation\").trim()","*") | |
| 416 | # | |
| 417 | # gets a new-line-separated list of rotational quaternions for all applets with applet names. | |
| 418 | # | |
| 419 | # | |
| 420 | # new feature: print getProperty("modelInfo.models[3].file") syntax | |
| 421 | ||
| 422 | # ----------------------------------------------------------------------------- | |
| 423 | ||
| 424 | #version=11.6.RC7 | |
| 425 | ||
| 426 | # new feature: draw ramachandran includes planes connecting atoms. | |
| 427 | # bug fix: refresh for hover | |
| 428 | # bug fix: state definition for lcaoCartoons, isosurface with IDs containing spaces | |
| 429 | # new feature: $*xx* double wild cards | |
| 430 | # new feature: generally for objects (draw,pmesh,isosurface,etc.) use DISPLAY/HIDE rather than ON/OFF | |
| 431 | # so as to be consistent with other objects. (OFF was not deleting these) | |
| 432 | # new feature: support for application transparent background -- "-b" command switch (testing only) | |
| 433 | # and setAppletContext "-b" switch as well. | |
| 434 | # bug fix: structure helix|sheet|turn|none {atomExpression} was undocumented and had state issues | |
| 435 | # new feature: HIDE $xxx | |
| 436 | # new feature: DISPLAY $xxx | |
| 437 | # new feature: DELETE $xxx | |
| 438 | # bug fix: adaptation for malformed PDB files (HEADER with nothing following it) | |
| 439 | # bug fix: more language localization in webexport | |
| 440 | # new feature: applet message regarding help and command entry | |
| 441 | ||
| 442 | # ----------------------------------------------------------------------------- | |
| 443 | ||
| 444 | #version=11.6.RC6 | |
| 445 | ||
| 446 | # code: better navigation refreshing | |
| 447 | # bug fix: oops, 11.6.RC5 is totally broken due to missing refreshes | |
| 448 | # bug fix: language localization in webexport | |
| 449 | ||
| 450 | # ----------------------------------------------------------------------------- | |
| 451 | ||
| 452 | #version=11.6.RC5 | |
| 453 | ||
| 454 | # bug fix: set fontscaling with multiple echo texts/images at the same xyz location only scaling the first item | |
| 455 | # bug fix: set echo xxxx 30 40 | |
| 456 | # bug fix: WAY more streamlined refreshing | |
| 457 | # bug fix: createImage(), not getImage() in order to allow dynamic file change | |
| 458 | # bug fix: halo size for antialiased display | |
| 459 | # Addition of translation tags to webexport | |
| 460 | # bug fix: write IMAGE broken for 11.6.RC2+ | |
| 461 | # bug fix: unnecessary refreshes removed from moveto/zoom with time 0 | |
| 462 | # new feature: background IMAGE "filename" | |
| 463 | # code: viewer refactoring to simplify/remove private methods and synchronization | |
| 464 | ||
| 465 | # ----------------------------------------------------------------------------- | |
| 466 | ||
| 467 | #version=11.6.RC4 | |
| 468 | ||
| 469 | # bug fix: select @m throws an error | |
| 470 | # code: refactoring shapespecial into shapespecial and shapesurface | |
| 471 | # code: refactoring modelset.CellInfo into symmetry.SymmetryInfo | |
| 472 | # code: realignment of applet JAR files | |
| 473 | # -- new _ShapeSurface.jar, which now includes org.jmol.jvxl/** | |
| 474 | # -- removal of _Jvxl.jar | |
| 475 | # -- refactoring reduces preliminary applet Jar file loading to 720K (if English) | |
| 476 | # -- should provide faster loading of simple models and more efficient loading of more complex ones | |
| 477 | # -- basic minimum load involves just JmolApplet0.jar + _Core, _Jars, _Main, _Popup, and _Viewer | |
| 478 | ||
| 479 | # ----------------------------------------------------------------------------- | |
| 480 | ||
| 481 | #version=11.6.RC3 | |
| 482 | ||
| 483 | # bug fix: minor error in pointgroup; dimension tied to radius | |
| 484 | # new feature: set dotDensity [-3 to 3] | |
| 485 | # new feature: draw pointGroup [type] [index] SCALE [x] | |
| 486 | # where [type] is one of Cs, Ci, Cn, or Sn, where n is an integer or the character "n" | |
| 487 | ||
| 488 | # ----------------------------------------------------------------------------- | |
| 489 | ||
| 490 | #version=11.6.RC2 | |
| 491 | ||
| 492 | # bug fix: image background transparency | |
| 493 | ||
| 494 | # new feature: set pointGroupDistanceTolerance (default 0.2 angstroms) | |
| 495 | # new feature: set pointGroupLinearTolerance (default 8 degrees) | |
| 496 | ||
| 497 | # bug fix: Cs pointgroup not found | |
| 498 | # bug fix: set echo DEPTH/IMAGE | |
| 499 | # bug fix: workaround for Java 1.6.0_10 diallowing popup menu | |
| 500 | # new feature: in Java 1.6.0_10, right-click activates the console, and the | |
| 501 | # console has a menubar menu item "Jmol" that is the pop-up menu. | |
| 502 | # new feature: applet console has "help" menu item, which includes several hundred items. | |
| 503 | ||
| 504 | # ----------------------------------------------------------------------------- | |
| 505 | ||
| 506 | #version=11.6.RC1 | |
| 507 | ||
| 508 | # bug fix: D3h point group | |
| 509 | # bug fix: LOAD "..." nn loading of model numbers for PDB files should read real model number, not sequentially. | |
| 510 | ||
| 511 | # new feature: write/show pointgroup gives counts and tab-separated listing; | |
| 512 | # new feature: write pointgroup draw delivers draw commands | |
| 513 | # new feature: better draw pointgroup | |
| 514 | # new feature: no saving of point group -- just recalculated each time | |
| 515 | # bug fix: measures were messed up | |
| 516 | # new feature: echo myecho IMAGE "filename" | |
| 517 | # -- reads a JPG, GIF, or PNG image and displays it the | |
| 518 | # same as text is displayed. | |
| 519 | # new feature: echo myecho DEPTH xx | |
| 520 | # -- sets the depth in percent (0% far back, 100% front) for the placement of the image | |
| 521 | # -- note that images can be placed in 3D, just as for text. | |
| 522 | # -- setting "background echo xxx" then specifies the color | |
| 523 | # that is to be designated as the background color (the color that should be omitted). | |
| 524 | # -- using "background echo none" specifies that the first pixel | |
| 525 | # of the image specifies the color that should be omitted. | |
| 526 | ||
| 527 | # bug fix: 11.5.52 may have lost "true" as a keyword | |
| 528 | # new feature: pointgroups with vibration vectors | |
| 529 | # bug fix: more testing with pointgroups | |
| 530 | # new feature: spacefill/dots/geosurface/cartoon/trace/etc. ONLY | |
| 531 | # -- show only this rendering type | |
| 532 | # -- same as restrict not selected; spacefill ON | |
| 533 | # bug fix: application rubberband selecting inappropriately selects atoms not visible | |
| 534 | # new feature: wildcard at beginning for draw/pmesh/isosurface/etc. *xxx on/off/delete allowed | |
| 535 | # bug fix: in draw pointGroup -- height of cylinder was too small | |
| 536 | # bug fix: longstanding exception: isosurface fullylit --> isosurface backlit --> isosurface frontlit | |
| 537 | ||
| 538 | # ----------------------------------------------------------------------------- | |
| 539 | ||
| 540 | #version=11.5.52 | |
| 541 | ||
| 542 | # new feature: calculate pointGroup | |
| 543 | # new feature: draw pointGroup | |
| 544 | # new feature: write pointGroup | |
| 545 | # including x = script("write pointGroup") | |
| 546 | # new feature: webexport now compresses data files over 512 MB | |
| 547 | # new feature: calculate pointGroup -- preliminary only -- untested | |
| 548 | ||
| 549 | # ----------------------------------------------------------------------------- | |
| 550 | ||
| 551 | #version=11.5.51 | |
| 552 | ||
| 553 | # bug fix: 11.5.49 and 11.5.50 broken for ".max" | |
| 554 | ||
| 555 | # new feature: PRELIMINARY aniso_beta for cif files -- has not been checked for correct Ortep type -- set to 0 for now | |
| 556 | # new feature: application select button reinstated | |
| 557 | # new feature: application pick button reinstated | |
| 558 | # new feature: application measure button tied to picking style | |
| 559 | # new feature: application [>|] button | |
| 560 | # bug fix: ramachandran/quaternion "reset" not decoupled from model decouple | |
| 561 | # code: model orientation saved with model. | |
| 562 | # bug fix: set axesOrientationRasmol finally correctly implemented | |
| 563 | # new feature: axes labels change subtly for set axesMolecular and setAxesOrientationRasmol | |
| 564 | # bug fix: JmolViewer interface deprecated "rotateTo..." methods changed to "rotate..." | |
| 565 | # because that's what they really do. | |
| 566 | # bug fix: set defaults jmol/rasmol must do reset(). | |
| 567 | ||
| 568 | # new feature: webexport now cleans up scratch files on deletion of instances and program exit. | |
| 569 | ||
| 570 | # ----------------------------------------------------------------------------- | |
| 571 | ||
| 572 | #version=11.5.50 | |
| 573 | ||
| 574 | # bug fix: vibration thread not closing down for applet destroy when applet is off-screen | |
| 575 | # bug fix: was reading server path for local path from history in Webexport | |
| 576 | # bug fix: $ptx[2] notation broken in 11.5.49 | |
| 577 | # code: various cleaning/simplifying | |
| 578 | # code: way cleaner quaternion derivative calculation code | |
| 579 | ||
| 580 | # ----------------------------------------------------------------------------- | |
| 581 | ||
| 582 | #version=11.5.49 | |
| 583 | ||
| 584 | # bug fix: strange "scripted: ?" message with measurements removed | |
| 585 | # bug fix: extra values in measure reporting, and wrong format | |
| 586 | # bug fix: 11.5.48 is broken for scripts with array definitions such as | |
| 587 | # p = array(); p[pt] = .... | |
| 588 | # code: simplification/unification of statement length checking AFTER allowing for variable substitution | |
| 589 | # code: removal of unnecessary/inflexible compilation step involving color parameters | |
| 590 | # code: major refactoring/simplification of Token | |
| 591 | # code: refactoring/simplification of Compiler | |
| 592 | # code: compiler flags for allowed number of parameters removed (not consistent with Jmol math) | |
| 593 | # (defaultON and noArgs remain) | |
| 594 | # new feature: dipole/draw/ellipsoid/isosurface/pmesh/mo/lcaocartoon ID keyword optional | |
| 595 | # but without ID, one is restricted to words that are simple text and not Jmol entities. | |
| 596 | # with ID, the next quantity can be anything. | |
| 597 | # new feature: $"xxx" quotations or $@{...} allows variable definition of object id reference | |
| 598 | # new feature: draw {point} PLANE [plane def, including xy, yz, x, etc.] | |
| 599 | ||
| 600 | # ----------------------------------------------------------------------------- | |
| 601 | ||
| 602 | #version=11.5.48 | |
| 603 | ||
| 604 | # new feature: mol file bond type 8 as partial | |
| 605 | # code: compiler error reporting improved | |
| 606 | # bug fix: PDB site definition does not ignore empty site definitions | |
| 607 | # bug fix: DEFINE can cause compiling error, e.g. "[2MO]" in 1tmo | |
| 608 | # bug fix: quaternion derivative DRAW arrows placed on residue i+1 instead of residue i | |
| 609 | # bug fix: connect aromatic auto; select connected([bond type],...) | |
| 610 | # bug fix: queue thread termination when applets are off screen | |
| 611 | # bug fix : sheetsmoothing not consistent among structures in multi-chain systems | |
| 612 | # bug fix: messages not sent to messageCallback | |
| 613 | # code: simpler matrix-->quaternion code | |
| 614 | # bug fix: 11.5.47 shows oddly sized arrow for very first rendering | |
| 615 | # bug fix: quaternion frame "n" after rotationSelected does not reset NH hydrogen positions | |
| 616 | # new feature: // at beginning of a line marks comments | |
| 617 | ||
| 618 | # ----------------------------------------------------------------------------- | |
| 619 | ||
| 620 | #version=11.5.47 | |
| 621 | ||
| 622 | # bug fix: Removed stray semicolons from header script comments in webexport templates. They | |
| 623 | # were causing WYSIWG web editors to corrupt the code scripts. | |
| 624 | # bug fix: 11.5.46 broke standard "spin x 30" (b) | |
| 625 | # new feature: draw ARC {pt1} {pt2} {ptref} {theta0, nDegrees, fractionalOffset} | |
| 626 | # new feature: draw ARROW ARC {pt1} {pt2} {ptref} {theta0, nDegrees, fractionalOffset} | |
| 627 | # | |
| 628 | # draws a circular arc or arrow around an axis defined by {pt1} and {pt2} | |
| 629 | # using {ptref} as a starting point (looking down the axis, angles | |
| 630 | # are measured in a clockwise manner, starting with the projected position | |
| 631 | # of {ptref} in a plane perpendicular to the axis. This is similar (but opposite) | |
| 632 | # to the way dihedral angles are indicated. | |
| 633 | # theta0 is the the offset angle from 0 | |
| 634 | # nDegrees is the number of degrees of arc to draw | |
| 635 | # fractionalOffset is the fraction of the distance from {pt1} to {pt2} for the | |
| 636 | # plane containing the arc. | |
| 637 | # | |
| 638 | # new feature: draw RAMACHANDRAN | |
| 639 | # draws phi and psi angles in the form of draw ARROW ARC | |
| 640 | # new feature: write RAMACHANDRAN draw | |
| 641 | ||
| 642 | # ----------------------------------------------------------------------------- | |
| 643 | ||
| 644 | #version=11.5.46 | |
| 645 | ||
| 646 | # bug fix: remove the skipping of semicolons if parentheses or braces have been closed. (11.5.43 bug) | |
| 647 | # bug fix: set picking on broken in 11.5.39 | |
| 648 | # | |
| 649 | # new feature: measure {atomExpression or point} {atomExpression or point} ... | |
| 650 | # measurements to POINTS, including using the mouse (set drawPicking on) | |
| 651 | # will persist and can be saved in the state (11.5.38 did not allow this) | |
| 652 | # for example: | |
| 653 | # measure {0 0 0} {atomno=3} {atomno=5} | |
| 654 | # measure $point2 {atomno=3} $line[1] | |
| 655 | # | |
| 656 | # new feature: rotate branch {atom1} {atom2} ... | |
| 657 | # new feature: select within(branch, {atom1}, {atom2}) | |
| 658 | # new feature: Jmol math within("branch", {atom1}, {atom2}) | |
| 659 | # code: refactoring of getAtomsWithin() and getAtomBits() | |
| 660 | # | |
| 661 | # bug fix: array size limited | |
| 662 | # new feature: quaternion({atom expression}) -- returns calculated | |
| 663 | # frame based on quaternionFrame setting. | |
| 664 | # bug fix: drawhover not in state | |
| 665 | # bug fix: ramachandran for systems including nucleic acids when quaternionFrame = 'n' | |
| 666 | # new feature: isosurface functionXY can be used for mapping. | |
| 667 | # new feature: spacegroup/symmetry for CML files with <module> tags | |
| 668 | # | |
| 669 | # bug fix: 11.5.39 could break isosurface/pmesh save/write state in certain cases. | |
| 670 | # bug fix: Popin.png in WebExport replaced, was too large, causing dialog box to default to too big on small screens. | |
| 671 | # bug fix: zap 2.1 for quaternion frame causes exception | |
| 672 | # bug fix: quaternion r derivative2 nonfunctional in 11.5.45 | |
| 673 | # bug fix: isosurface functionXY not working | |
| 674 | # bug fix for 11.5.45: application not returning echos and status messages to console | |
| 675 | ||
| 676 | # ----------------------------------------------------------------------------- | |
| 677 | ||
| 678 | #version=11.5.45 | |
| 679 | ||
| 680 | # new feature: show rotation aka show orientation rotation | |
| 681 | # new feature: show translation aka show orientation translation | |
| 682 | ||
| 683 | # code: mouse manager refactoring | |
| 684 | ||
| 685 | # bug fix: picking off structure did not clear picking for set picking spin | |
| 686 | # bug fix: jmolScriptWait() improperly reporting to applet console | |
| 687 | # bug fix: too many messages to applet console | |
| 688 | # | |
| 689 | # Note: planes, axisAngles, and quaternions are all saved as Token.point4f | |
| 690 | # axisAngle() and quaternion() are both processed to quaternion format | |
| 691 | # {x y z w} where w = cos(theta/2) and {x y z} = sin(theta/2)*unitNormal | |
| 692 | # quaternions are always fixed so that cos(theta/2) > 0 -- that is, so that | |
| 693 | # the reported theta (q %-2) is in the range [0, 180] | |
| 694 | # This is important. One can also get a directed theta based on a | |
| 695 | # specified axis using q % {x y z w}. w is ignored; x y z is the | |
| 696 | # axis to dot with the quaternion normal in order to switch the | |
| 697 | # sign of theta if that value is negative. | |
| 698 | # | |
| 699 | # new feature: show atom(s) | |
| 700 | # new feature: show group(s) | |
| 701 | # new feature: show selected | |
| 702 | # new feature: draw {point} {plane} | |
| 703 | # new feature: draw vector {point} {plane} | |
| 704 | # new feature: draw arrow {point} {plane} | |
| 705 | # new feature: q = axisAngle({x y z}, theta) | |
| 706 | # new feature: q = axisAngle(x, y, z, theta) | |
| 707 | # new feature: q = axisAngle("{x y x theta}") | |
| 708 | # new feature: q = quaternion("{x y z w}") | |
| 709 | # new feature: rotate @{quaternion(....)} | |
| 710 | # new feature: rotate @{axisAngle(....)} | |
| 711 | # new feature: rotate quaternion {x y z w} | |
| 712 | # new feature: rotate axisAngle {x y z theta} | |
| 713 | ||
| 714 | # new feature: {point1} == {point2} if distance < 0.000001 | |
| 715 | # new feature: {quaternion} == {quaternion2} if distance < 0.000001 | |
| 716 | # new feature: float1 == float2 if |float1 - float2| < 0.000001 | |
| 717 | ||
| 718 | # code: refactoring and simplification of rotate/spin | |
| 719 | # code: threads named | |
| 720 | ||
| 721 | # bug fix: hover will find atom in hidden frame. | |
| 722 | # bug fix: ellipsoid translucency not saved in state. | |
| 723 | # bug fix: local assignment var x = array() followed by x[n] = ... does not work | |
| 724 | # bug fix: f(x[i],x[j]) selects only x[j], not both x[i] and x[j] | |
| 725 | # bug fix: quaternion frame "n" recognizes file-based H atoms on N for frame definition | |
| 726 | ||
| 727 | # ----------------------------------------------------------------------------- | |
| 728 | ||
| 729 | #version=11.5.44 | |
| 730 | ||
| 731 | # bug fix: Java exception with write(quaternion) instead of write("quaternion") | |
| 732 | # bug fix: set picking spin did not enable draw spin/picking | |
| 733 | # bug fix: _applet variable not initializing properly | |
| 734 | # bug fix: math calculation .xyz, .color averages broken in 11.5.42 | |
| 735 | # bug fix: select @x broken in 11.5.43 | |
| 736 | # bug fix: integer addition not remaining integer | |
| 737 | ||
| 738 | # ----------------------------------------------------------------------------- | |
| 739 | ||
| 740 | #version=11.5.43 | |
| 741 | ||
| 742 | # bug fix -- if last helix is last atom, SHOW STRUCTURE fails to identify it. | |
| 743 | # | |
| 744 | # new feature/feature change: | |
| 745 | # | |
| 746 | # selectX is no longer necessary. Simply use | |
| 747 | # | |
| 748 | # select {atomExpression} (property expression) | |
| 749 | # | |
| 750 | # with no "x." An implied variable "_x" can be used explicitly: | |
| 751 | # | |
| 752 | # select {*} (straightness < 0.995) # does not round | |
| 753 | # select {*.ca} (atomY < atomX) | |
| 754 | # select {*.ca} (phi < select(y; {*.ca}; y.resno = _x.resno + 1).phi) | |
| 755 | # | |
| 756 | # new feature: quaterion % point4f --- "thetaDirected" -- | |
| 757 | # point4f is {x, y, z, w} (w ignored), where {x y z} is a | |
| 758 | # preferred direction. | |
| 759 | # Returns a point4f angle-Axis equivalent with x, y, z the normal for the quaternion | |
| 760 | # rotation and w = theta for the rotation, where the normal and theta are chosen | |
| 761 | # to be directed with a positive dot product between the input {x y z} | |
| 762 | # vector and the output {x y z}. | |
| 763 | # | |
| 764 | # thus, because the negative angle switches the normal: | |
| 765 | # | |
| 766 | # print quaternion({1 0 0}, -20) % 1 ==> {-1 0 0}; %1 ==> 20 | |
| 767 | # | |
| 768 | # but % {1 0 0 0} forces the angle associated with {1 0 0} to be reported | |
| 769 | # | |
| 770 | # print quaternion({1 0 0}, -20) % {1 0 0 0} ==> {1 0 0 20} | |
| 771 | # | |
| 772 | # bug fix: POV-RAY output of quadrilaterals. | |
| 773 | ||
| 774 | # new feature: Ramachandran "r" --- includes third (Z) axis quaternion r difference2 X component equivalent | |
| 775 | ||
| 776 | # bug fix: quaternion definition with dot-product check not effective -- removed | |
| 777 | # bug fix: quaternion construction from matrix error | |
| 778 | # | |
| 779 | # new feature: _applet boolean | |
| 780 | # | |
| 781 | # new feature: extended quaternion math | |
| 782 | # | |
| 783 | # q = quaternion({x y z}, angleDegrees) | |
| 784 | # q = quaternion(q0, q1, q2,q3) | |
| 785 | # q = {qx, qy, qz, qw} | |
| 786 | # | |
| 787 | # returning component values: | |
| 788 | # | |
| 789 | # q.x, q.y, q.z, q.w | |
| 790 | # | |
| 791 | # note that the Point4f equivalent stores w LAST, even though it is "q0" | |
| 792 | # because the Java Quat4f() and Point4f() both do that as well. We're just | |
| 793 | # being consistent with other Java use. | |
| 794 | # | |
| 795 | # Modulus operator for extended information retrieval: | |
| 796 | # | |
| 797 | # (q%0) -- q0 (w) | |
| 798 | # (q%1) -- q1 (x) | |
| 799 | # (q%2) -- q2 (y) | |
| 800 | # (q%3) -- q3 (z) | |
| 801 | # (q%-1) -- the vector {q1, q2, q3} | |
| 802 | # (q%-2) -- theta | |
| 803 | # (q%-3) -- equivalent rotational frame X-axis | |
| 804 | # (q%-4) -- equivalent rotational frame Y-axis | |
| 805 | # (q%-5) -- equivalent rotational frame Z-axis | |
| 806 | # (q%{x y z}) -- rotational transform of a point or vector based on a quaternion | |
| 807 | # | |
| 808 | # thus, for example, (q%{1 0 0}) is the same as (q%-3) | |
| 809 | # | |
| 810 | # (!q) -- quaternion inverse | |
| 811 | # | |
| 812 | # | |
| 813 | # Quaternion right division (difference "dq"): | |
| 814 | # | |
| 815 | # q2 / q1 = q2 * (!q1) | |
| 816 | # | |
| 817 | # Quaternion left division (relative difference n): | |
| 818 | # | |
| 819 | # q2 \ q1 = (!q1) * q2 | |
| 820 | # | |
| 821 | # Examples: | |
| 822 | # | |
| 823 | # q = quaternion({1 1 1},120) | |
| 824 | # print "" + (q%{1 0 0}) + " " + (q%{0 1 0}) + " " + (q%{0 0 1}) | |
| 825 | # | |
| 826 | # {0 1.0 0} {0 0 1.0} {1.0 0 0} | |
| 827 | # | |
| 828 | # new feature: Numerical left division (integer divide) | |
| 829 | # | |
| 830 | # 3.6 \ 2 = 1 | |
| 831 | # 3.6 \ 1.3 = 2 | |
| 832 | # | |
| 833 | # new feature: sqrt(x) | |
| 834 | # | |
| 835 | # bug fix: load trajectory for cases with different atom counts. | |
| 836 | # | |
| 837 | # experimental: "straightness" defined as 1 - 2 * acos(normal(dq[i]%-1) dot normal(dq[i+1])) / PI | |
| 838 | # giving a measure proportional to the difference in local helical axis angle | |
| 839 | # and ranging from -1 (opposite direction) to 1 (same direction) for proteins | |
| 840 | # -- a work in progress. See | |
| 841 | # | |
| 842 | # load =1d66 | |
| 843 | # calculate straightness;color straightness | |
| 844 | ||
| 845 | # ----------------------------------------------------------------------------- | |
| 846 | ||
| 847 | #version=11.5.42 | |
| 848 | ||
| 849 | # code: modified Jmol encoded PDB data output | |
| 850 | ||
| 851 | # bug fix: color of NaN float values changed from "center of color scheme" to GRAY | |
| 852 | # bug fix: connect "_1" was inadvertently dropped in 11.5.26. | |
| 853 | # bug fix: state script fails to save data for atoms created using the quaternion command | |
| 854 | # bug fix: axes/boundbox/unitcell dotted not working since 11.5.6 | |
| 855 | # bug fix: spin thread not stopped for applet destroy() | |
| 856 | # bug fix: quaternion derivative for i/i+1 assigned to i+1 instead of i; now assigned to i | |
| 857 | # bug fix: quaternion calculation using published algorithms was giving inverted quaternions | |
| 858 | # | |
| 859 | # new feature: set PICKLABEL "xxx" -- allows customized pick reports | |
| 860 | # | |
| 861 | # for example: set pickLabel "%n x = %x, y = %y, z = %z" | |
| 862 | # | |
| 863 | # new feature: "quaternion derivative" --> "quaternion difference", which is more | |
| 864 | # appropriate, we think, with "absolute" and "relative" qualifiers: | |
| 865 | # | |
| 866 | # quaternion absolute difference # in the molecular frame | |
| 867 | # quaternion relative difference # in the (local) frame of first quaternion: | |
| 868 | # | |
| 869 | # dq_absolute = q2 * q1_inverse | |
| 870 | # dq_relative = q1_inverse * q2 | |
| 871 | # | |
| 872 | # absolute involves un-doing q1's rotation (making it the reference frame), then applying q2. | |
| 873 | # relative involves applying q2 (maintaining the original reference frame), then undoing q1. | |
| 874 | # | |
| 875 | # new feature: quaternion [w|x|y|z|a|r] [difference][2] [draw] | |
| 876 | # new feature: draw quaternion [w|x|y|z|a|r] [difference][2] | |
| 877 | # new feature: write quaternion [w|x|y|z|a|r] [difference][2] [draw] | |
| 878 | # and with that: write("quaternion" [,"w"|"x"|"y"|"z"|"a"|"r"][,"difference"|"difference2"][,"draw"]) | |
| 879 | # | |
| 880 | # new feature: set quaternionFrame "N" -- for solid state NMR PISEMA 15N chemical shift frame | |
| 881 | # using alpha = 0 and beta = 17 degrees. | |
| 882 | # | |
| 883 | # new feature: select whatever; quaternion draw | |
| 884 | # draws x,y,z and n vectors for a quaternion center | |
| 885 | # | |
| 886 | # new feature: straightness, defined as: | |
| 887 | # | |
| 888 | # straightness = 2*|n(dq1).dot(n(dq2))| - 1 | |
| 889 | # | |
| 890 | # where q1 and q2 are quaternions defined generally as: | |
| 891 | # | |
| 892 | # q = frame{ vA, (vC x vA), vC } | |
| 893 | # | |
| 894 | # using quaternionFrame "p", which I define as | |
| 895 | # | |
| 896 | # protein: | |
| 897 | # | |
| 898 | # vA = C--CA | |
| 899 | # vB = C--N[i+1] | |
| 900 | # | |
| 901 | # purine: | |
| 902 | # | |
| 903 | # vA = N9--C4 | |
| 904 | # vB = N9--C8 | |
| 905 | # | |
| 906 | # pyrimidine: | |
| 907 | # | |
| 908 | # vA = N1--C2 | |
| 909 | # vB = N1--C6 | |
| 910 | # | |
| 911 | # Differences dq1 and dq2 are absolute quaternion differences | |
| 912 | # on the two sides of a residue: | |
| 913 | # | |
| 914 | # dq1 === q[i] * q[i-1]_inverse | |
| 915 | # dq2 === q[i+1] * q[i]_inverse | |
| 916 | # | |
| 917 | # and n(dq) = the normal vector associated with this quaternion. | |
| 918 | # Range is from -1 to 1 | |
| 919 | # | |
| 920 | # applications (note that CALCULATE must be invoked first): | |
| 921 | # | |
| 922 | # calculate straightness # must be invoked first; | |
| 923 | # color straightness; | |
| 924 | # select straightness < 0.70; # rounds to nearest hundredth | |
| 925 | # selectX {*} x.straightness < 0.995 # does not round | |
| 926 | # | |
| 927 | # new feature: "%T" label format for straightness | |
| 928 | ||
| 929 | # ----------------------------------------------------------------------------- | |
| 930 | ||
| 931 | #version=11.5.41 | |
| 932 | ||
| 933 | # new feature: xyz reader reads partial charge in 5th field | |
| 934 | # bug fix: carbohydrate popup menu script incorrect | |
| 935 | # new feature: "load" of Jmol state scripts works same as "script" command | |
| 936 | # (file recognized as SPT type and read as a script instead) | |
| 937 | # bug fix: Jmol Embedded scripts containing script comments /* */ | |
| 938 | # new feature: getproperty menu current | |
| 939 | # bug fix: 11.5.40 cannot read most state scripts. | |
| 940 | ||
| 941 | # ----------------------------------------------------------------------------- | |
| 942 | ||
| 943 | #version=11.5.40 | |
| 944 | ||
| 945 | # (with corrected 40_dev draw scale) | |
| 946 | # new feature: new command: | |
| 947 | # | |
| 948 | # selectX {atomExpression} booleanEvaluation | |
| 949 | # | |
| 950 | # same as select() function, but simpler to implement | |
| 951 | # | |
| 952 | # new feature: full math on individual atom properties using | |
| 953 | # a new function: | |
| 954 | # | |
| 955 | # select(x;{atomexpression};booleanEvaluation) | |
| 956 | # | |
| 957 | # for example: | |
| 958 | # | |
| 959 | # x = select(x;{*};x.distance({atomno=3}) / 3 > x.distance({atomno=2})) | |
| 960 | # x = select(x;{*.ca};x.phi < select(y; {*.ca}; y.resno = x.resno + 1).phi) | |
| 961 | # | |
| 962 | # bug fix: H1 and H3 in DNA are NOT backbone | |
| 963 | # new feature: quaternion derivative2 (2nd derivative) and quaternion e derivative [experimental] | |
| 964 | # new feature: draw Vector [x y] or [x y %] {x' y' z'} | |
| 965 | # new feature: draw [x y] or [x y %] can be incorporated into lines, curves, arrows | |
| 966 | # bug fix: set picking center should not zoom -- just too annoying | |
| 967 | # new feature: set echo myecho [x y] and set echo myecho [x y %] | |
| 968 | # new feature: axes position [x y] and axes position [x y %] | |
| 969 | # sets the axes to the x y screen position or percent indicated. | |
| 970 | # bug fix: echos with active script and a model designation | |
| 971 | # and multiple models select even if not displayed because it is not their model | |
| 972 | # that is displayed. | |
| 973 | # bug fix: missing echocallback, scriptcallback, measurecallback "set"able variables | |
| 974 | # bug fix: "set picking identify" should be equivalent to "set picking ident" | |
| 975 | # bug fix: popup menu had stereo reversed | |
| 976 | # | |
| 977 | # new feature: signed applet shows frank "Jmol-S" which is NOT removable. | |
| 978 | # possibly to come: signed applet will send confirmation first time it reads a local file? | |
| 979 | # bug fix: reading .mmol (biological unit) files such as | |
| 980 | # http://pqs.ebi.ac.uk/pqs-doc/macmol/1j7n_1.mmol | |
| 981 | # new feature: frank appears RED in signed applet, and popup about menu identifies the applet as signed. | |
| 982 | # code: better handling of twin script manager threads | |
| 983 | # new feature: /*SPLIT*/ in a command string allows it to be processed by | |
| 984 | # the two independent processors. (just to isolate javascript from load commands | |
| 985 | # for the signed applet | |
| 986 | ||
| 987 | # ----------------------------------------------------------------------------- | |
| 988 | ||
| 989 | #version=11.5.39 | |
| 990 | ||
| 991 | # new feature: --threaded option for command processor uses | |
| 992 | # a watcher thread to monitor a Vector, allowing the signed applet to open any file | |
| 993 | # the signed applet uses this automatically unless there is a | |
| 994 | # jmolSetCallback("useCommandThread", "false") | |
| 995 | # which overrides the default behavior and disallows reading of files from | |
| 996 | # JavaScript. | |
| 997 | # | |
| 998 | # NOTE a limitation: scripts intended for the signed applet that | |
| 999 | # contain both load/script commands or the load() function | |
| 1000 | # CANNOT be combined with the JAVASCRIPT command. This is because | |
| 1001 | # in that environment, the JAVASCRIPT command must run on the browser's | |
| 1002 | # JavaScript thread, and the load command -- if crossing server boundaries -- | |
| 1003 | # must NOT run on that thread. I have configured the ScriptManager to | |
| 1004 | # detect the presence of the word "javascript" followed by a space (exactly that case) | |
| 1005 | # and if found, use the JavaScript thread instead of the applet thread. | |
| 1006 | # | |
| 1007 | # Because it might be useful to combine LOAD and JAVASCRIPT (for the equivalent of a | |
| 1008 | # "file loaded" callback (but see set LoadStructCallback), if a script contains | |
| 1009 | # the phrase /*SPLIT*/ in upper case, exactly like that, it will be split and then run | |
| 1010 | # correctly as two independent scripts. | |
| 1011 | # | |
| 1012 | # new feature: _signedApplet boolean is available: | |
| 1013 | # | |
| 1014 | # print _signedApplet | |
| 1015 | # if(_signedApplet); | |
| 1016 | # javascript alert("you are using the signed applet"); | |
| 1017 | # end if; | |
| 1018 | # | |
| 1019 | # bug fix: JmolSimpleViewer caused null pointer exception -- needed setAppletContext() | |
| 1020 | # bug fix: model-based drawing in multiple-model mode using an | |
| 1021 | # array of points to load causes null pointer exception: | |
| 1022 | # load cyclohexane_movie.xyz;pts = {C5}.split();print pts;draw @{pts.xyz.sub({1 0 0})} "X" | |
| 1023 | # bug fix: quaternion derivative multiplication order | |
| 1024 | # bug fix: 3D echo text not centering properly with set ECHO myEcho CENTER | |
| 1025 | # bug fix: select _Xx; select unknown | |
| 1026 | # bug fix: better reporting of script commands and comments | |
| 1027 | # new feature: reading COMPND and HEADER records of PDB file | |
| 1028 | # new features for Protein Explorer: | |
| 1029 | # new feature: set messageStyleChime | |
| 1030 | # -- No atoms selected! | |
| 1031 | # -- <n> atoms selected! | |
| 1032 | # -- atom picking: | |
| 1033 | # Atom: xxx Group: xxx Chain: xxx Model: xxx Coordinates: x y z | |
| 1034 | # -- script <exiting> | |
| 1035 | # -- Chime script completed. | |
| 1036 | # new features: | |
| 1037 | # show info | |
| 1038 | # show residue(s) | |
| 1039 | # show chain(s) | |
| 1040 | # show sequence | |
| 1041 | # show orientation moveto # just the moveTo; no comments | |
| 1042 | # set pdbGetHeader TRUE # to get the header when loading (for Protein Explorer) | |
| 1043 | # new feature: jmolSetCallback("evalCallback", "someFunction") | |
| 1044 | # -- overrides _jmol.noEval | |
| 1045 | # -- canNOT be set using "set evalCallback" | |
| 1046 | # -- was necessary for Protein Explorer javascript callbacks | |
| 1047 | ||
| 1048 | # ----------------------------------------------------------------------------- | |
| 1049 | ||
| 1050 | #version=11.5.38 | |
| 1051 | ||
| 1052 | # bug fix: lcaoCartoon naming for multiple centers | |
| 1053 | # bug fix: pm rounding to integer value | |
| 1054 | # bug fix: scaling of draw object for multimodel environment can cause null pointer exception | |
| 1055 | # bug fix: scaling of VECTOR was from center, not origin | |
| 1056 | # bug fix: select n-m:c chain selection inappropriately case sensitive | |
| 1057 | # bug fix: draw ARROW {atom center} {xyz} draws arrow the wrong way | |
| 1058 | # bug fix: draw CIRCLE for multiple models | |
| 1059 | # bug fix: application -- "make crystal..." menu item does nothing -- removed | |
| 1060 | # bug fix: zap of quaternion also zaps model inappropriately | |
| 1061 | # bug fix: zap to one model assigns -1 to currentModelIndex instead of 0 | |
| 1062 | # new feature: draw CIRCLE [FILL | MESH NOFILL] more intuitive open/filling syntax | |
| 1063 | # new feature: draw VECTOR {atom center} {dx dy dz} | |
| 1064 | # new feature: draw with mixed types processes them in order | |
| 1065 | # (11.4 does {x,y,z}, then $xxx, then {atomExpression}, then @{{atoms}.split()}) | |
| 1066 | # new feature: draw .... ">xxx" first character of title ">" forces title to | |
| 1067 | # last point, not first | |
| 1068 | # new feature: set quaternionFrame "c" "p" "q" | |
| 1069 | # - "c" -- CA-C and CA-N, as per Andy Hanson | |
| 1070 | # - "q" -- peptide plane CA-C and N'-CA' as per J.R.Quine | |
| 1071 | # - "p" -- peptide plane CA-C and C-N' | |
| 1072 | # new feature: random(a), random(a,b) where a is lower bound and b is upper bound | |
| 1073 | # new feature: cross(a,b) | |
| 1074 | # new feature: sin(x), cos(x) | |
| 1075 | # new feature: set pdbSequential (default FALSE) for custom PDB files | |
| 1076 | # -- bypasses inter-group bonding check when creating polymers | |
| 1077 | # new feature: set drawPicking now enables measuring among atoms and DRAW points | |
| 1078 | # -- not saved -- just transient measurements (see 11.5.46) | |
| 1079 | # new feature: CIF reading of B factors for thermal ellipsoids | |
| 1080 | # new feature: [draw|pmesh|isosurface] xxx* [on|off|delete] | |
| 1081 | # -- turns on, turns off, or deletes all objects of the type starting with "xxx" | |
| 1082 | ||
| 1083 | ||
| 1084 | # code: refactoring of biopolyer resolver | |
| 1085 | ||
| 1086 | # ----------------------------------------------------------------------------- | |
| 1087 | ||
| 1088 | #version=11.5.37 | |
| 1089 | ||
| 1090 | # code: faster ellipsoid rendering with precalc radius factors | |
| 1091 | # bug fix: spacefill ADPMIN/ADPMAX using probability ellipsoids | |
| 1092 | # and ellipsoid size setting (Note -- ellipsoid command | |
| 1093 | # must be run once prior to setting spacefill | |
| 1094 | # bug fix: reading output from "set showscript 1" | |
| 1095 | # bug fix: ellipsoids for Uiso atoms uses simple r = sqrt(value) | |
| 1096 | # bug fix: ellipsoids for applied symmetry causes odd shapes (s8.cif) | |
| 1097 | # bug fix: security for no mayscript may cause problem with measure callback | |
| 1098 | # bug fix: rocket positions after translateselected | |
| 1099 | ||
| 1100 | # ----------------------------------------------------------------------------- | |
| 1101 | ||
| 1102 | #version=11.5.36 | |
| 1103 | ||
| 1104 | # bug fix: frame titles not positioning correctly for antialiased display | |
| 1105 | # bug fix: quaternions created with extraneous atom lines | |
| 1106 | # bug fix: select symop not behaving intuitively | |
| 1107 | # code: meshrenderer debug line not removed | |
| 1108 | ||
| 1109 | # new feature: (popup menu) Biomolecules submenu added within title menu | |
| 1110 | ||
| 1111 | # ----------------------------------------------------------------------------- | |
| 1112 | ||
| 1113 | #version=11.5.35 | |
| 1114 | ||
| 1115 | # bug fix: proper thermal ellipsoid probability measures | |
| 1116 | # code: better garbage collection in relation to JmolAdapter class | |
| 1117 | # bug fix: load FILTER not saved in state | |
| 1118 | # bug fix: application -- undo/redo buttons not disabling | |
| 1119 | # new feature: ZAP clears undo stack | |
| 1120 | ||
| 1121 | # ----------------------------------------------------------------------------- | |
| 1122 | ||
| 1123 | #version=11.5.34 | |
| 1124 | ||
| 1125 | # bug fix: biomolecule really works this time! | |
| 1126 | ||
| 1127 | # ----------------------------------------------------------------------------- | |
| 1128 | ||
| 1129 | #version=11.5.33 | |
| 1130 | ||
| 1131 | # bug fix: modelLoader was assigning too much array space for chains | |
| 1132 | ||
| 1133 | # new feature: more load FILTER options: | |
| 1134 | # | |
| 1135 | # #i a specific BIOMT transformation | |
| 1136 | # !#i not a specific BIOMT transformation | |
| 1137 | # [XXX] a specific group ID | |
| 1138 | # ![XXX] not a specific group ID (e.g. ![HOH]) | |
| 1139 | # *.XX an atom name, such as .CA | |
| 1140 | # !.XX not a specific atom name | |
| 1141 | # *:X a chain ID | |
| 1142 | # !:X not a specific chain ID | |
| 1143 | # | |
| 1144 | # Between types, or involving NOT, options are AND'd together | |
| 1145 | # Within a type not involving NOT, options are OR'd together | |
| 1146 | # Within a type, a single ! implies all are NOT | |
| 1147 | # Within a type, a single * implies all are ANY | |
| 1148 | ||
| 1149 | # new feature: load [file info] FILTER "BIOMOLECULE n;NOSYMMETRY" | |
| 1150 | # FILTER "BIOMOLECULE 1" by default now reads the symmetry; | |
| 1151 | # use load FILTER "BIOMOLECULE 1;NOSYMMETRY" to not read symmetry | |
| 1152 | # | |
| 1153 | # bug fix: ellipsoids for navigation mode and perspective depth | |
| 1154 | # bug fix: PDB biomolecule for many-BIOMT system | |
| 1155 | ||
| 1156 | # ----------------------------------------------------------------------------- | |
| 1157 | ||
| 1158 | #version=11.5.32 | |
| 1159 | ||
| 1160 | # bug fix: load FILTER "BIOMOLECULE 1;APPLY SYMMETRY" does not read second line of chain list | |
| 1161 | # bug fix: added connections do not save properly in state | |
| 1162 | # | |
| 1163 | # application only: command undo disabled automatically if saving takes more than one second | |
| 1164 | # flag is "set undo TRUE/FALSE" | |
| 1165 | # | |
| 1166 | # new feature: load [file info] FILTER "[filter string]" | |
| 1167 | # new feature: load [file info] FILTER "BIOMOLECULE n" | |
| 1168 | # new feature: load [file info] FILTER "[filter string];BIOMOLECULE n" | |
| 1169 | # | |
| 1170 | # The first format loads only those atoms matching a specific filter or set of | |
| 1171 | # filter terms -- only a crude filter here, only for PDB and mmCIF files: | |
| 1172 | # | |
| 1173 | # *.XX an atom name, such as .CA | |
| 1174 | # *:X a chain ID | |
| 1175 | # | |
| 1176 | # multiple matches are allowed -- implied AND: | |
| 1177 | # | |
| 1178 | # load "1sva.pdb" FILTER "*.CA" | |
| 1179 | # | |
| 1180 | # the match IS CASE SENSITIVE; * IS required | |
| 1181 | # | |
| 1182 | # also, "BIOMOLECULE 1" automatically selects for the chains listed for biomolecule 1 | |
| 1183 | # in REMARK 350, and APPLY SYMMETRY applies the symmetry as described in those REMARKS | |
| 1184 | # | |
| 1185 | # new feature: isosurface ELLIPSOID id | |
| 1186 | # AXES {ix iy iz} {jx jy jz} {kx ky kz} | |
| 1187 | # CENTER {x y z} | |
| 1188 | # SCALE n.m | |
| 1189 | # COLOR [translucent [x.y] |opaque] [color] | |
| 1190 | # ON|OFF | |
| 1191 | # | |
| 1192 | # id is a REQUIRED field. AXES is required if a new ellipsoid is being defined | |
| 1193 | # these axes must be perpendicular | |
| 1194 | # all other parameters are optional | |
| 1195 | # | |
| 1196 | # bug fix: isosurface ELLIPSOID was disabled | |
| 1197 | # bug fix: Vector4f in Sphere3D causes applet failure, as it includes | |
| 1198 | # an implicit Vector4d call | |
| 1199 | # bug fix: stronger wireframe for antialiased display and generator (POV-ray) | |
| 1200 | # default change: ellipsoids ball only, no axes | |
| 1201 | # code: better ellipsoid fill method | |
| 1202 | # default change: ellipsoids ball only, no axes | |
| 1203 | ||
| 1204 | # Hungarian translation | |
| 1205 | ||
| 1206 | # ----------------------------------------------------------------------------- | |
| 1207 | ||
| 1208 | #version=11.5.31 | |
| 1209 | ||
| 1210 | # bug fix: set picking measure distance not doing callback (from 11.5.23) | |
| 1211 | # bug fix: picking echos not working with set antialiasdisplay | |
| 1212 | # default change: ellipsoids are so fast now, can use default "set ellipsoidBall true" | |
| 1213 | # bug fix: set ellipsoidAxisDiameter [int] sets the diameter in milliAngstroms | |
| 1214 | # bug fix: sequence range for missing sequence numbers returns 0 | |
| 1215 | # | |
| 1216 | # code: fast ellipsoid ball+fill - axis idea; no luck with POV-ray fill | |
| 1217 | # code: ellipsoid equation/axes conversion in Sphere3D; | |
| 1218 | # code: POV-Ray ellipsoid generation | |
| 1219 | # code: better ellipsoid ball rendering using Shade3D.calcIntensity() | |
| 1220 | # code: 2-fold improvement in rendering ellipsoids by not using getNormix() | |
| 1221 | # code: 4-fold improvement in rendering ellipsoids by using Miguel's no-mesh idea | |
| 1222 | # code: 2-fold improvement in rendering ellipsoids by using 40x40x40 shade cache | |
| 1223 | # code: overall 20-fold improvement in rendering over mesh/normix; | |
| 1224 | # code: full POV-ray support for ellipsoids | |
| 1225 | # code: proper partial derivative normalization of ellipsoid shading | |
| 1226 | # code: refactoring of static quadric surface methods into their own class | |
| 1227 | ||
| 1228 | # ----------------------------------------------------------------------------- | |
| 1229 | ||
| 1230 | #version=11.5.30 | |
| 1231 | ||
| 1232 | # bug fix: measurement labels for angles do not appear in slab mode (goes WAY back before 10.0) | |
| 1233 | # bug fix: U_iso_or_equiv fields not read in CIF | |
| 1234 | # bug fix: (application) writeTip GT string not defined. | |
| 1235 | # bug fix: (forwared compatibility) invalid state setting (due to later version) now ignored. | |
| 1236 | # bug fix: state for draw arrow in multimodel context delivers wrong coordinates | |
| 1237 | # | |
| 1238 | # new feature: ellipsoid ball rendering tied to "set wireframerotation" option | |
| 1239 | # new feature: set ellipsoidAxisDiameter x.y | |
| 1240 | # | |
| 1241 | # code: better ellipsoid arc rendering using Hermite fill | |
| 1242 | # code: CifReader cleanup | |
| 1243 | ||
| 1244 | # ----------------------------------------------------------------------------- | |
| 1245 | ||
| 1246 | #version=11.5.29 | |
| 1247 | ||
| 1248 | # new features for ellipsoid rendering: | |
| 1249 | # | |
| 1250 | # set ellipsoidAxes [true] | |
| 1251 | # set ellipsoidArcs [true] | |
| 1252 | # set ellipsoidFill [false] | |
| 1253 | # set ellipsoidDots [false] | |
| 1254 | # set ellipsoidBall [false] | |
| 1255 | # set ellipsoidDotCount [200] | |
| 1256 | # | |
| 1257 | # [dots|stars|spacefill] ADPMIN [percent] | |
| 1258 | # [dots|stars|spacefill] ADPMAX [percent] | |
| 1259 | # | |
| 1260 | # /* general logic: | |
| 1261 | # * | |
| 1262 | # * | |
| 1263 | # * 1) octant and DOTS are incompatible; octant preferred over dots | |
| 1264 | # * 2) If not BALL, ARCS, or DOTS, the rendering defaults to AXES | |
| 1265 | # * 3) If DOTS, then turn off ARCS and FILL | |
| 1266 | # * | |
| 1267 | # * note that FILL serves to provide a cut-out for BALL and a | |
| 1268 | # * filling for ARCS | |
| 1269 | # */ | |
| 1270 | ||
| 1271 | # ----------------------------------------------------------------------------- | |
| 1272 | ||
| 1273 | #version=11.5.28 | |
| 1274 | ||
| 1275 | # bug fix: state "set measures angstroms" does not include "select *" | |
| 1276 | # bug fix: labels can change size in returning from antialiasdisplay=true to antialiasdisplay=false | |
| 1277 | # ELLIPSOID command -- with symmetry and crude footballs, including PDB files | |
| 1278 | # note that for now PDB file reading of ANISOU requires using {x y z} in load | |
| 1279 | # command, but you can use {1 1 0} to load ANISOU without applying symmetry | |
| 1280 | # | |
| 1281 | # Italian translation | |
| 1282 | ||
| 1283 | # ----------------------------------------------------------------------------- | |
| 1284 | ||
| 1285 | #version=11.5.27 | |
| 1286 | ||
| 1287 | # bug fix: data CLEAR command nonfunctional | |
| 1288 | # bug fix: "....".trim("xyz") function not properly trimming ANY x,y,z | |
| 1289 | # bug fix: draw OFFSET not working properly | |
| 1290 | # bug fix: PovRAY output of draw objects -- cylinder end caps not considered | |
| 1291 | # bug fix: draw width 0.05 {...} {...} -- line does not properly render | |
| 1292 | # bug fix: data "model"...end "model" saves state without first line if first line is empty | |
| 1293 | # bug fix: "show data types" putting comma in wrong location | |
| 1294 | # new feature: DATA "data2d_xxxxx"..... end "data2d_xxxxx" | |
| 1295 | # new feature: isosurface FunctionXY "data2d_xxxxx" {origin} {ni x 0 0} {nj 0 y 0} {nk 0 0 z} | |
| 1296 | # allows setting isosurface Z values using a block of data (ni rows by nj columns) | |
| 1297 | # new feature: isosurface FunctionXY "data2d_xyz_xxxx" {origin} {ni x 0 0} {nj 0 y 0} {nk 0 0 z} | |
| 1298 | # allows setting isosurface values using a block of x y z data, all points for which should be | |
| 1299 | # on the surface. | |
| 1300 | # new feature: GamessUK reader | |
| 1301 | # new feature: reset VARIABLES (replaces "reset ALL") | |
| 1302 | ||
| 1303 | # ----------------------------------------------------------------------------- | |
| 1304 | ||
| 1305 | #version=11.5.26 | |
| 1306 | ||
| 1307 | # bug fix: draw adds extra circle in 11.5.25 | |
| 1308 | # bug fix: minimization out-of-plane energy calculation error | |
| 1309 | # bug fix: better initial minimization parameters | |
| 1310 | # bug fix: (applet) script termination callback should not be sent to message queue | |
| 1311 | # bug fix: hover appears when a load script leaves an atom very close to (0,0) in the window | |
| 1312 | # bug fix: draw width -1 or draw mesh nofill with very short cylinders creates odd jumpy effect | |
| 1313 | # bug fix: draw CIRCLE for multiple model sets | |
| 1314 | # | |
| 1315 | # | |
| 1316 | # new feature: draw CYLINDER | |
| 1317 | # | |
| 1318 | # Korean translation | |
| 1319 | ||
| 1320 | # ----------------------------------------------------------------------------- | |
| 1321 | ||
| 1322 | #version=11.5.25 | |
| 1323 | ||
| 1324 | # new feature: draw CIRCLE | |
| 1325 | # | |
| 1326 | # A circle is a 2D object that behaves like a halo, always appearing circular | |
| 1327 | # | |
| 1328 | # draw circle {molecule=1} mesh nofill # around specified atoms | |
| 1329 | # draw diameter 2.0 circle {atomno=3} mesh nofill # 2.0 angstroms; scales | |
| 1330 | # draw diameter 100 circle {_O}[1] mesh nofill # 100 pixels (doesn't scale) | |
| 1331 | # draw circle {*} fill # a solid plane in the shape of a circle | |
| 1332 | ||
| 1333 | # ----------------------------------------------------------------------------- | |
| 1334 | ||
| 1335 | #version=11.5.24 | |
| 1336 | ||
| 1337 | # new feature: minimization CONSTRAINTS {xx} {xx} [{xx} [{xx}]] x.y | |
| 1338 | # new feature: minimization FIX {atom expression} | |
| 1339 | # | |
| 1340 | # multiple constraints can be present; one per line input | |
| 1341 | # minimization CLEAR releases constraints and fixed atoms | |
| 1342 | # also, minimize ENERGY saves a detailed listing, which can be | |
| 1343 | # displayed using one of the two following commands: | |
| 1344 | # | |
| 1345 | # new feature: show minimization | |
| 1346 | # new feature: x = getProperty("minimizationInfo") | |
| 1347 | # | |
| 1348 | # to dump the info to a file: | |
| 1349 | # minimize | |
| 1350 | # var x = getProperty("minimizationInfo") | |
| 1351 | # write VAR x "myfile.out" | |
| 1352 | # | |
| 1353 | # new feature: isosurface MAXSET n # removes larger fragment sets | |
| 1354 | # new feature: isosurface DOWNSAMPLE n # down-factors the number of points in a CUBE file by a factor of n | |
| 1355 | ||
| 1356 | # ----------------------------------------------------------------------------- | |
| 1357 | ||
| 1358 | #version=11.5.23 | |
| 1359 | ||
| 1360 | # new feature: minimize ENERGY # no stepping | |
| 1361 | # new feature: minimize STEPS n | |
| 1362 | # new feature: minimize CRITERION x.y | |
| 1363 | # new feature: minimize CLEAR # flushes logged info and saved atom info | |
| 1364 | # | |
| 1365 | # new feature: echoCallback | |
| 1366 | # new feature: measureCallback | |
| 1367 | # new feature: minimizationCallback | |
| 1368 | # new feature: scriptCallback | |
| 1369 | # new feature: save/restore coordinates | |
| 1370 | # new feature: getProperty minimizationInfo | |
| 1371 | # | |
| 1372 | # code: more efficient minimize calculation setup; better logging | |
| 1373 | # code: "notify" methods in JmolStatusListener consolidated | |
| 1374 | # code: Tokens organized | |
| 1375 | # | |
| 1376 | ||
| 1377 | # ----------------------------------------------------------------------------- | |
| 1378 | ||
| 1379 | #version=11.5.22 | |
| 1380 | ||
| 1381 | # bug fix: UFF torsion calculation incorrect | |
| 1382 | # bug fix: UFF.prm not properly recognizing sp2 N in N-oxides | |
| 1383 | # bug fix: minimizer for compounds containing isotopes D and T | |
| 1384 | # | |
| 1385 | # code: eval/compiler error processing update | |
| 1386 | ||
| 1387 | # ----------------------------------------------------------------------------- | |
| 1388 | ||
| 1389 | #version=11.5.21 | |
| 1390 | ||
| 1391 | # new feature: minimize command -- mostly untested | |
| 1392 | # | |
| 1393 | # set minimizationSteps 100 | |
| 1394 | # set minimizationRefresh true | |
| 1395 | # set minimizationCriterion 0.001 | |
| 1396 | # set loglevel 4 # for a very minimal report | |
| 1397 | # set loglevel 5 # for a summary report | |
| 1398 | # set loglevel 6 # for a detailed report | |
| 1399 | # minimize | |
| 1400 | # minimize stop | |
| 1401 | # minimize cancel | |
| 1402 | # | |
| 1403 | # | |
| 1404 | # for example: | |
| 1405 | # | |
| 1406 | # load caffeine.xyz | |
| 1407 | # minimizationSteps = 80 | |
| 1408 | # minimizationRefresh = true | |
| 1409 | # set loglevel 4 | |
| 1410 | # select connected(2) or connected(3) or oxygen and connected(1) | |
| 1411 | # connect aromatic modify | |
| 1412 | # calculate aromatic | |
| 1413 | # set measurementunits pm | |
| 1414 | # measure {_O}[1] {_O}[2] | |
| 1415 | # color measure red | |
| 1416 | # minimize | |
| 1417 | # | |
| 1418 | # new feature: set loglevel 6 allows a "debugHigh" setting | |
| 1419 | # | |
| 1420 | # bug fix: load unitcell {a b c alpha beta gamma} not working (since 11.5.8) | |
| 1421 | ||
| 1422 | # ----------------------------------------------------------------------------- | |
| 1423 | ||
| 1424 | #version=11.5.20 | |
| 1425 | ||
| 1426 | # bug fix: zap file > 2 multiple models do not properly delete | |
| 1427 | ||
| 1428 | # ----------------------------------------------------------------------------- | |
| 1429 | ||
| 1430 | #version=11.5.19 | |
| 1431 | ||
| 1432 | # bug fix: null surfaceGenerator causes MO exception | |
| 1433 | # bug fix: isosurface reading/writing JVXL files having insideout keyword | |
| 1434 | ||
| 1435 | # ----------------------------------------------------------------------------- | |
| 1436 | ||
| 1437 | #version=11.5.18 | |
| 1438 | ||
| 1439 | # bug fix: zap x.y additional work -- connections, isosurfaces | |
| 1440 | # bug fix: zap x.y not correcting Eval variables | |
| 1441 | # bug fix: isosurface user VolumeData not properly loading | |
| 1442 | ||
| 1443 | # ----------------------------------------------------------------------------- | |
| 1444 | ||
| 1445 | #version=11.5.17 | |
| 1446 | ||
| 1447 | # new feature: delete {atom expression} NEEDS TESTING | |
| 1448 | ||
| 1449 | # bug fix: zap x.y for dots | |
| 1450 | # bug fix: zap {atom expression} for not including all atoms in a model in the selection | |
| 1451 | ||
| 1452 | # ----------------------------------------------------------------------------- | |
| 1453 | ||
| 1454 | #version=11.5.16 | |
| 1455 | ||
| 1456 | # new feature: zap {atom expression} # zaps models associated with given atoms. | |
| 1457 | # use "show models" to see what models are present, then zap them with their | |
| 1458 | # file.model number: | |
| 1459 | # | |
| 1460 | # zap 1.1,2.1 # these two models deleted | |
| 1461 | # zap atomIndex=0 # ALL ATOMS IN FIRST MODEL deleted | |
| 1462 | # | |
| 1463 | # Note that file.model numbers do not change after this. | |
| 1464 | # So if initially there were two files loaded | |
| 1465 | # | |
| 1466 | # zap 1.1 | |
| 1467 | # | |
| 1468 | # removes the first model and leaves the second as "2.1" | |
| 1469 | # | |
| 1470 | # NEEDS THOROUGH TESTING, particularly in regard to saving/restoring the state | |
| 1471 | ||
| 1472 | # bug fix: atomChooser not updated for zap | |
| 1473 | # bug fix: isosurface model keyword does not carry on to saved state | |
| 1474 | # bug fix: lcaocartoons do not color properly or get restored from state properly | |
| 1475 | # bug fix: popup menu selection of groups and symmetry operations does not work | |
| 1476 | ||
| 1477 | # menu: internationalization of "Monomer" and "Shapely" | |
| 1478 | # bug fix: mol2 reader cannot read files with single-line comments | |
| 1479 | ||
| 1480 | # ----------------------------------------------------------------------------- | |
| 1481 | ||
| 1482 | #version=11.5.15 | |
| 1483 | ||
| 1484 | # bug fix: CAChe CSF reader not reading partial charges | |
| 1485 | # bug fix: WebExport with http:// files fails to save file | |
| 1486 | # bug fix: WebExport with local . directory fails to save JmolApplet.jar and Jmol.js | |
| 1487 | # code: refactoring of jmol.app.webexport: adding html subdirectory | |
| 1488 | ||
| 1489 | # bug fix: state saving with rotateSelected spinning spins entire model | |
| 1490 | # bug fix: getproperty("chaininfo") for non-biological model causes null pointer exception | |
| 1491 | ||
| 1492 | # ----------------------------------------------------------------------------- | |
| 1493 | ||
| 1494 | #version=11.5.14 | |
| 1495 | ||
| 1496 | # bug fix: rotateSelected INTERNAL not adjusting for internal rotation center | |
| 1497 | # bug fix: .max/.min not allowed in context: "select resno=@{{visible}.resno.max}" | |
| 1498 | # bug fix: Parser: "3xxx" read as 3 instead of 0; "3.5xxx" read as 3.5 instead of NaN | |
| 1499 | # application menu: Write state moved to main export menu; Export PDF to image writing | |
| 1500 | # new feature: MODEL/ENDMDL records in write PDB (still no TER records) | |
| 1501 | # bug fix: write PDB format incorrectly writes atoms with 4-length names | |
| 1502 | # bug fix: Spartan SMOL directory reader doesn't assign bonds | |
| 1503 | # new feature: Spartan archive reader now reads aromatic bonding | |
| 1504 | ||
| 1505 | # ----------------------------------------------------------------------------- | |
| 1506 | ||
| 1507 | #version=11.5.13 BROKEN FOR XYZ READER | |
| 1508 | ||
| 1509 | # bug fix: Parser: "3xxx" read as 3 instead of 0; "3.5xxx" read as 3.5 instead of NaN | |
| 1510 | # application menu: Write state moved to main export menu; Export PDF to image writing | |
| 1511 | # new feature: MODEL/ENDMDL records in write PDB (still no TER records) | |
| 1512 | # bug fix: write PDB format incorrectly writes atoms with 4-length names | |
| 1513 | # bug fix: Spartan SMOL directory reader doesn't assign bonds | |
| 1514 | # new feature: Spartan archive reader now reads aromatic bonding | |
| 1515 | ||
| 1516 | # ----------------------------------------------------------------------------- | |
| 1517 | ||
| 1518 | #version=11.5.12 | |
| 1519 | ||
| 1520 | # new feature: four optional defaults for Van der Waals radii: | |
| 1521 | # | |
| 1522 | # set defaultVDW jmol | |
| 1523 | # set defaultVDW rasmol | |
| 1524 | # set defaultVDW babel | |
| 1525 | # set defaultVDW user | |
| 1526 | # | |
| 1527 | # To set the user variety, first set one of the other sets as a basis | |
| 1528 | # Then add a DATA statement to include the specific elements you want to give | |
| 1529 | # new radii to: | |
| 1530 | # | |
| 1531 | # set defaultVDW babel; | |
| 1532 | # DATA "element_vdw" 6 1.7 END "element_vdw"; | |
| 1533 | # DATA "element_vdw" 6 1.7; 7 1.8 END "element_vdw"; # separate using semicolons or new lines | |
| 1534 | # | |
| 1535 | # For full state compatibility, these commands should be given prior to | |
| 1536 | # model loading, as they affect all calculations involving Van der Waals | |
| 1537 | # radii -- except default zoom. | |
| 1538 | # | |
| 1539 | # Now select the user set: | |
| 1540 | # | |
| 1541 | # set defaultVDW user | |
| 1542 | # spacefill on | |
| 1543 | # | |
| 1544 | # To delete all user entries: | |
| 1545 | # | |
| 1546 | # reset VDW | |
| 1547 | # | |
| 1548 | # If user vdw radii are currently set, then this resets the defaults to Jmol. | |
| 1549 | # | |
| 1550 | # new feature: show vdw shows a listing of the currently set VDW radii | |
| 1551 | # | |
| 1552 | # new feature: integration of star, halo, and spacefill code so all behave the same. | |
| 1553 | # | |
| 1554 | # stars 1.0 # set to a specific angstrom radius | |
| 1555 | # spacefill 100% # percent of CURRENT vdw set | |
| 1556 | # stars 100%Jmol # percent of Jmol standard | |
| 1557 | # stars 50%Babel # percent of Babel standard | |
| 1558 | # spacefill 5%Rasmol # percent of Rasmol standard | |
| 1559 | # spacefill 30%User # percent of User-defined values (or CURRENT if not defined) | |
| 1560 | # spacefill +1.2 # angstroms added to current vdw scheme | |
| 1561 | # halos 50%Jmol # -- halos also have an added bit to make sure they are visible | |
| 1562 | # spacefill 250 # RasMol 250 units/Angstrom units still | |
| 1563 | # spacefill -20 # neg numbers same as percentages: 20% here, using current vdw set | |
| 1564 | # stars @{x+0.1} # math OK | |
| 1565 | # spacefill @x% # make sure x comes out integer, otherwise % is ignored | |
| 1566 | # | |
| 1567 | # note that dots do not have a %Jmol option: | |
| 1568 | # | |
| 1569 | # dots 30 # syntax already assumes percent for dots using an integer | |
| 1570 | # | |
| 1571 | # | |
| 1572 | # | |
| 1573 | # see src/org/jmol/_documents/vdw_comparison.xls | |
| 1574 | ||
| 1575 | # ----------------------------------------------------------------------------- | |
| 1576 | ||
| 1577 | #version=11.5.11 | |
| 1578 | ||
| 1579 | # bug fix: save/restore of atom data incorrect when user has set propertyAtomNumberField or propertyDataField | |
| 1580 | # bug fix: functions, save/restore state were disabled by bug in 1.5.8 | |
| 1581 | # bug fix: command "test()" where test() is a user-defined function causes array-out-of-bounds error | |
| 1582 | # bug fix: undocumented .vdw atom property was equivalent to .valence | |
| 1583 | # bug fix: GAMESS reading of F orbital order incorrect | |
| 1584 | ||
| 1585 | # new feature: settable Van der Waals radius using {carbon}.vanderwaals = 1.7 | |
| 1586 | # or using DATA "property_vanderwaals" | |
| 1587 | # new feature: DATA "property_x i j" .... END "property_x i j" | |
| 1588 | # overrides default propertyAtomNumberField (i) and propertyDataField (j) | |
| 1589 | # new feature: State save of property_xxx now in easily readable Jmol Data Format | |
| 1590 | ||
| 1591 | # ----------------------------------------------------------------------------- | |
| 1592 | ||
| 1593 | #version=11.5.10 | |
| 1594 | ||
| 1595 | # NOTE: REMOVED FROM SERVICE -- see 11.5.11 | |
| 1596 | # bug fix: ISOSURFACE LIST command requires current isosurface | |
| 1597 | # bug fix: JVXL writing does not properly save pocket cavities or minsets | |
| 1598 | # bug fix: DATA command assigning property to last atom in structure fails | |
| 1599 | ||
| 1600 | # ----------------------------------------------------------------------------- | |
| 1601 | ||
| 1602 | #version=11.5.9 | |
| 1603 | ||
| 1604 | # NOTE: REMOVED FROM SERVICE -- see 11.5.11 | |
| 1605 | # bug fix: Gaussian reader not considering possibility of cartesian D and spherical F | |
| 1606 | # bug fix: ADF reader not reading coordinates for newer ADF output | |
| 1607 | ||
| 1608 | # ----------------------------------------------------------------------------- | |
| 1609 | ||
| 1610 | #version=11.5.8 | |
| 1611 | ||
| 1612 | # NOTE: REMOVED FROM SERVICE -- see 11.5.11 | |
| 1613 | # bug fix: lines starting with @{ redefine "{" | |
| 1614 | # bug fix: echo offsets do not correct for window position | |
| 1615 | # bug fix: menu reports too many chains | |
| 1616 | # new feature: menu includes all standard color scheme options | |
| 1617 | # new feature: inline math @{x+3} extended to all commands | |
| 1618 | # new feature: .sub(), .add(), .mul(), .div() extended to all operand types | |
| 1619 | ||
| 1620 | # ----------------------------------------------------------------------------- | |
| 1621 | ||
| 1622 | #version=11.5.7 | |
| 1623 | ||
| 1624 | # bug fix: explicit "SELECT NONE" must be given for label defaults to be set | |
| 1625 | ||
| 1626 | # bug fix: menu select element missing SELECT command | |
| 1627 | # bug fix: for delayed font scaling animation using the font command and antialias display | |
| 1628 | ||
| 1629 | # ----------------------------------------------------------------------------- | |
| 1630 | ||
| 1631 | #version=11.5.6 | |
| 1632 | ||
| 1633 | # bug fix: HETATM atoms not automatically bonded to nearby ATOM atoms | |
| 1634 | # bug fix: setParameterValue("perspectiveDepth",perspectiveDepth); | |
| 1635 | ||
| 1636 | # bug fix: sets offset based on imageFontScaling, not overall font scaling | |
| 1637 | # bug fix: multiline labels not positioned properly with offset 0 0 | |
| 1638 | # bug fix: labels not scaling properly | |
| 1639 | # new feature: label "scaleReference" if > 5.0 is taken to be a reference zoom setting | |
| 1640 | # saying "make the font size X at a zoom of Y" | |
| 1641 | # bug fix: labels not scaling properly when in script with file load | |
| 1642 | # bug fix: labels not appearing in contrast when given same color as background | |
| 1643 | # bug fix: fixes applet memory leak in relation to consoles | |
| 1644 | ||
| 1645 | # ----------------------------------------------------------------------------- | |
| 1646 | ||
| 1647 | #version=11.5.5 | |
| 1648 | ||
| 1649 | # bug fix: fixes applet memory leak due to | |
| 1650 | # platform objects/delay threads not being destroyed | |
| 1651 | ||
| 1652 | # new feature -- syncCallback -- intercepts messages that would otherwise go to applets for syncing | |
| 1653 | # when syncCallback is set to a JavaScript function name, that function | |
| 1654 | # intercepts the sync message and can pass it on (by returning it), | |
| 1655 | # consume it (by returning an empty string ""), or modify it as desired. | |
| 1656 | # this allows, for example, monitoring of orientation information so that | |
| 1657 | # zoom sliders and such can accurately portray their values | |
| 1658 | ||
| 1659 | # ----------------------------------------------------------------------------- | |
| 1660 | ||
| 1661 | #version=11.5.4 | |
| 1662 | ||
| 1663 | # bug fixes -- font scaling | |
| 1664 | ||
| 1665 | # new feature: Spartan input files read as Odyssey format | |
| 1666 | # | |
| 1667 | # new feature: set delayMaximumMs sets the maximum delay that scripts will use, primarily for testing scripts | |
| 1668 | # new feature: set fontScaling TRUE/FALSE | |
| 1669 | # new feature: font [type] [size] [face] [weight] [scaleReference (Angstroms per pixel)] | |
| 1670 | # atom labels and 3D echos then scale properly. | |
| 1671 | # note that the current zoom affects the label size. | |
| 1672 | # bug fix: image writing does not scale fonts properly. | |
| 1673 | # bug fix: antialias of images not functionally independent of antialias for display | |
| 1674 | # bug fix: label offset doubled for multiline labels with left/right/center alignment not specified | |
| 1675 | # bug fix: default label offsets mangled by default Front/Group | |
| 1676 | ||
| 1677 | # new feature: getProperty("appletInfo") includes a key "registry" for which | |
| 1678 | # the value is the static Hashtable htRegistry | |
| 1679 | # //note that the following JavaScript retrieves the registry: | |
| 1680 | # var registry = jmolGetPropertyAsJavaObject("appletInfo").get("registry") | |
| 1681 | # // and the following code then retrieves an array of applets: | |
| 1682 | # var AppletNames = registry.keySet().toArray() | |
| 1683 | # // and the following sends commands to an applet in the registry: | |
| 1684 | # registry.get(AppletNames[0]).script("background white") | |
| 1685 | ||
| 1686 | # new feature: reading of Spartan spinput files (uses Odyssey reader) | |
| 1687 | ||
| 1688 | # bug fix: PDB files with missing amino acid carbonyl O cause exception | |
| 1689 | ||
| 1690 | # ----------------------------------------------------------------------------- | |
| 1691 | ||
| 1692 | #version=11.5.3 | |
| 1693 | ||
| 1694 | # bug fix: check if the file is CIF before PDB | |
| 1695 | # bug fix: color hbonds translucent | |
| 1696 | # bug fix: state: calculate hbonds not saved | |
| 1697 | # bug fix: state: calculate surfaceDistance WITHIN (({....})) | |
| 1698 | # missing outermost parentheses | |
| 1699 | # bug fix: state: selection state "end function" missing semicolon | |
| 1700 | # bug fix: isosurface lcaoCartoon "pz" translucent not setting both lobes translucent | |
| 1701 | # bug fix: color isosurface when isosurface is an lcaoCartoon only colors one lobe | |
| 1702 | # bug fix: save state for "color SelectionHalos" | |
| 1703 | ||
| 1704 | # ----------------------------------------------------------------------------- | |
| 1705 | ||
| 1706 | #version=11.5.2 | |
| 1707 | ||
| 1708 | # Translation update: Estonian | |
| 1709 | ||
| 1710 | # new feature: "getProperty FILECONTENTS ." in the context of | |
| 1711 | # a zip directory defaultDirectory | |
| 1712 | # new feature: zip file reading extended to write FILE | |
| 1713 | # | |
| 1714 | # bug fix: unclosed InputStream readers in zip file accessing | |
| 1715 | # | |
| 1716 | # new feature: allows zip files to be designated as default directoriesusing | |
| 1717 | # set defaultDirectory "myfile.zip" | |
| 1718 | # and then using a filename | |
| 1719 | # bug fix: unclosed readers in Pmesh, FileManager, Jvxl | |
| 1720 | # new feature: pmesh BINARY "filename" | |
| 1721 | # BINARY keyword is optional, but recommended for efficiency | |
| 1722 | # | |
| 1723 | # * 4 bytes: P M \1 \0 | |
| 1724 | # * 1 byte: \0 for bigEndian | |
| 1725 | # * 3 bytes: reserved | |
| 1726 | # * 4 bytes: (int) vertexCount | |
| 1727 | # * 4 bytes: (int) polygonCount | |
| 1728 | # * 64 bytes: reserved | |
| 1729 | # * ------------------------------ | |
| 1730 | # * float[vertexCount*3]vertices {x,y,z} | |
| 1731 | # * [polygonCount] polygons | |
| 1732 | # * --each polygon-- | |
| 1733 | # * 4 bytes: (int)nVertices (1,2,3, or 4) | |
| 1734 | # * [4 bytes * nVertices] int[nVertices] | |
| 1735 | # * | |
| 1736 | # * note that there is NO redundant extra vertex in this format | |
| 1737 | # | |
| 1738 | # see little-endian example at http://chemapps.stolaf.edu/jmol/docs/misc/pmesh.bin | |
| 1739 | # and http://chemapps.stolaf.edu/jmol/docs/misc/pmesh.bin.txt | |
| 1740 | ||
| 1741 | # ----------------------------------------------------------------------------- | |
| 1742 | ||
| 1743 | #version=11.5.1 | |
| 1744 | ||
| 1745 | # bug fix: quaternion for nucleic acids | |
| 1746 | # code: inefficiencies in Quaternion code | |
| 1747 | # new feature: within(structure,atom_expression) | |
| 1748 | # for proteins, just the helix or turn or sheet containing those atoms; | |
| 1749 | # for nucleic acids, just the chain | |
| 1750 | ||
| 1751 | # bug fix: wing vectors for biopolymers | |
| 1752 | # not containing O improperly drawn for sheets | |
| 1753 | # and, in the case of set traceAlpha TRUE (the default), helixes | |
| 1754 | # bug fix: translateSelected/rotateSelected does not move cartoons | |
| 1755 | # bug fix: tainted occupancy not saved in state | |
| 1756 | # bug fix: biopolymers have wrong wing vectors (from 11.3.62) | |
| 1757 | # bug fix: restore of state does not reset user-defined atom properties | |
| 1758 | # code: refactoring Atom and AtomCollection | |
| 1759 | ||
| 1760 | # ----------------------------------------------------------------------------- | |
| 1761 | ||
| 1762 | #version=11.3.66 | |
| 1763 | ||
| 1764 | # bug fix: CIF reader not skipping loops with load of a specific model of a model set | |
| 1765 | # bug fix: explicit format LOAD "XXX::whatever" extended to XML variants | |
| 1766 | # code: adapter/readers/more/JmolDataReader.java removed. | |
| 1767 | # code: adapter/smarter/Resolver.java cleaned up in relation to XML and DOM options | |
| 1768 | ||
| 1769 | # ----------------------------------------------------------------------------- | |
| 1770 | ||
| 1771 | #version=11.3.65 | |
| 1772 | ||
| 1773 | # full run of monster_script.spt | |
| 1774 | ||
| 1775 | # bug fix: pmesh test1 "inline" "1 {2. 0. 0.} 0" disallowed, but that should be OK | |
| 1776 | # bug fix: isosurface gridpoints "ch3cl_map.jvxl" -- gridpoints for jvxl files that are already mapped | |
| 1777 | # bug fix: isosurface lcaoCartoon "type" {atomExpression} | |
| 1778 | ||
| 1779 | # files: JUnitTest for scripts -- | |
| 1780 | # monster script in run directory tests scripts now uses | |
| 1781 | # files at http://chemapps.stolaf.edu | |
| 1782 | # all monster scripts made the same | |
| 1783 | # tests/scripts/check_performance removed. | |
| 1784 | # | |
| 1785 | # bug fix: better checking of scripts involving full run of all scripts | |
| 1786 | # bug fix: defaultDirectory for Jmol application not usable for http:// protocols | |
| 1787 | # bug fix: load "files" not properly loading zip files or files involving default directory | |
| 1788 | ||
| 1789 | # ----------------------------------------------------------------------------- | |
| 1790 | ||
| 1791 | #version=11.3.64 | |
| 1792 | ||
| 1793 | # bug fix: version integer missing sometimes | |
| 1794 | # bug fix: isosurface with trajectories | |
| 1795 | # interesting that if 1.1 and 1.2 are trajectories you can do | |
| 1796 | # frame 1.2; isosurface select(*/1.1) sasurface | |
| 1797 | # this creates an isosurface for model 1.2 that uses the atomic coordinates of model 1.1! | |
| 1798 | # | |
| 1799 | # bug fix: isosurface MEP mapped to plane not exactly reproduced in JVXL | |
| 1800 | # bug fix: isosurface COLOR RANGE by itself does nothing -- changed to use full range | |
| 1801 | # new feature: isosurface COLOR RANGE ALL added as an equivalent to COLOR RANGE with no numbers | |
| 1802 | ||
| 1803 | # ----------------------------------------------------------------------------- | |
| 1804 | ||
| 1805 | #version=11.3.63 | |
| 1806 | ||
| 1807 | # -- all functionality in new.htm, new2.htm, and new0.htm tested -- | |
| 1808 | ||
| 1809 | # bug fix: draw/isosurface/etc. on/off/delete should operate on all objects | |
| 1810 | # bug fix: display within(plane...) | |
| 1811 | # bug fix: select site=n broken | |
| 1812 | # bug fix: quaternion/ramachandran/model can show up together if user issues FRAME ALL | |
| 1813 | # bug fix: frame 1.2 when file 1 only has one model displaying all files | |
| 1814 | # bug fix: quaternion x reports wrong frame number | |
| 1815 | # bug fix: selectionHalo status and color not in state | |
| 1816 | # bug fix: color selectionHalos none | |
| 1817 | # bug fix: polyhedra .... translucent 0.3 green | |
| 1818 | # bug fix: moveto alternative format missing necessary 0 rotationRadius requirement | |
| 1819 | # moveTo ...... {atomExpression} 0 [zoomOrZoomFactor] | |
| 1820 | # where [zoomOrZoomFactor] is n, +n, -n, *n, /n, or 0 (to indicate fill screen) | |
| 1821 | # bug fix: subsets not properly handling restrict | |
| 1822 | # bug fix: models with turns crash jmol if not first model loaded | |
| 1823 | # bug fix: quaternion command by itself not switching to most recent quaternion | |
| 1824 | # bug fix: background color off when not white and ends in "FF" | |
| 1825 | # bug fix: print {atomSet}.color -- .color returning bounding box! | |
| 1826 | # bug fix: multiframe draw with labels different for each frame not properly saved in state | |
| 1827 | # bug fix: within upgrade for boundbox: within(boundbox), within(boundbox,atomExpression) | |
| 1828 | ||
| 1829 | # ----------------------------------------------------------------------------- | |
| 1830 | ||
| 1831 | #version=11.3.62 | |
| 1832 | ||
| 1833 | # bug fix: calculate hbonds for trajectories | |
| 1834 | # code: distinction between file-derived or connected hbonds and calculated hydrogen bonds | |
| 1835 | # bug fix: calculate hbonds broken in 11.3.58 (missing model field in BioPolymer) | |
| 1836 | # bug fix: Jmol not putting structures in for all models in a PDB file | |
| 1837 | # bug fix: calculate polymers (never documented) not necessary -- calculate structure suffices | |
| 1838 | # bug fix: calculate structure updated for ignoring jmolDataFrames and using currently selected atoms | |
| 1839 | # webexport help instructions fix to be consistent for local testing. | |
| 1840 | ||
| 1841 | # ----------------------------------------------------------------------------- | |
| 1842 | ||
| 1843 | #version=11.3.61 | |
| 1844 | ||
| 1845 | # bug fix: multifile cartoons improperly rendering in all frames | |
| 1846 | # bug fix: dipoleScale not saved in state | |
| 1847 | # bug fix: quaternions broken in 11.3.58 | |
| 1848 | # code: Closest class deleted | |
| 1849 | # code: Quaternion class moved to modelsetbio | |
| 1850 | # code: dipoles moved to shapespecial | |
| 1851 | # bug fix: select 1.5 in trajectory context should switch to that set of coordinates | |
| 1852 | # bug fix: draw not colored | |
| 1853 | # bug fix: mousewheel too low power | |
| 1854 | # bug fix: select */4 when "4" is inappropriate returns all instead of none | |
| 1855 | # bug fix: memory leak in applet due to mouse/hoverwatcher listeners | |
| 1856 | # bug fix: applets not self-destroying when window containing them close | |
| 1857 | # bug fix: rotate commands not sent to other applets when set syncScript if OFF | |
| 1858 | ||
| 1859 | # ----------------------------------------------------------------------------- | |
| 1860 | ||
| 1861 | #version=11.3.60 | |
| 1862 | ||
| 1863 | # bug fix: more work on trajectories in a multimodel context | |
| 1864 | ||
| 1865 | # bug fix: quick fix for disabling popup menu under Java 7 where permissions are not granted | |
| 1866 | ||
| 1867 | # bug fix: load trajectory extended to multifile context | |
| 1868 | # in which case "select 1.3", if file 1 is a trajectory, not only | |
| 1869 | # selects that file, but also sets the trajectory to 1.3. | |
| 1870 | # So a "select" of a trajectory also affects the display. | |
| 1871 | # This makes "select" in a trajectory context similar to "display" | |
| 1872 | # but doesn't require listing of all the models. | |
| 1873 | ||
| 1874 | # ----------------------------------------------------------------------------- | |
| 1875 | ||
| 1876 | #version=11.3.59 | |
| 1877 | ||
| 1878 | # bug fix: load append not saved in state properly | |
| 1879 | # code: trajectory command (never documented) removed | |
| 1880 | # bug fix: draw ... nofill mesh properties not processed | |
| 1881 | # bug fix: draw DIAMETER N not properly functioning for curves or arrows | |
| 1882 | # new feature: draw DIAMETER X.Y allows setting diameter of points, lines, curves, and arrows to Angstroms | |
| 1883 | ||
| 1884 | # bug fix: 11.3.58 can't set bond diameters | |
| 1885 | # bug fix: with set syncMouse, target applet sets syncMouse off inappropriately | |
| 1886 | ||
| 1887 | # ----------------------------------------------------------------------------- | |
| 1888 | ||
| 1889 | #version=11.3.58 | |
| 1890 | ||
| 1891 | # bug fix: set mouseSync with sync * ON disabling sync but not reenabling it | |
| 1892 | # bug fix: spin on missing in final state function. | |
| 1893 | # bug fix: select within (3.3, {-1 1 1}) does not work with negative integer coordinate | |
| 1894 | # bug fix: trajectories were not fully implemented | |
| 1895 | # code: refactoring of ModelSet and related classes for trajectories | |
| 1896 | # code: trajectories implemented as independent models | |
| 1897 | # code: debug comments in AppletRegistry | |
| 1898 | ||
| 1899 | # new feature: trajectory command no longer necessary -- deprecated (was in 11.2) | |
| 1900 | ||
| 1901 | # ----------------------------------------------------------------------------- | |
| 1902 | ||
| 1903 | #version=11.3.57 | |
| 1904 | ||
| 1905 | # bug fix: revised sync commands | |
| 1906 | # new feature: set syncScript; set syncMouse | |
| 1907 | # sync ON; set syncMouse false; set syncScript false Tracks orientation only | |
| 1908 | # sync ON; set syncMouse true; set syncScript false Sends mouse events only | |
| 1909 | # sync ON; set syncMouse false; set syncScript true Sends script commands only | |
| 1910 | # sync ON; set syncMouse true; set syncScript true Sends both mouse events and script commands | |
| 1911 | # | |
| 1912 | # bug fix: "load trajectory" broken | |
| 1913 | ||
| 1914 | # ----------------------------------------------------------------------------- | |
| 1915 | ||
| 1916 | #version=11.3.56 | |
| 1917 | ||
| 1918 | # bug fix: isosurface map of properties lost in 11.3.54 | |
| 1919 | # new feature: set c? -- displays all Jmol parameters starting with "c" or "_c" | |
| 1920 | # set _? -- displays all read-only variables (starting with "_") | |
| 1921 | # new feature: formatted gOpenMol formatted plt volume data reader. | |
| 1922 | # new Jmol.js for 11.4 | |
| 1923 | ||
| 1924 | # ----------------------------------------------------------------------------- | |
| 1925 | ||
| 1926 | #version=11.3.55 | |
| 1927 | ||
| 1928 | # bug fix: axes/unitcell improperly slabbing on internal slab | |
| 1929 | # bug fix: XOR returning OR when not a bitset | |
| 1930 | # bug fix: unary minus for planes and points | |
| 1931 | # FEATURE CHANGE: slab REFERENCE removed -- no longer necessary | |
| 1932 | # new feature: set wireframeRotation | |
| 1933 | # code: simplified Logger.debugging flag | |
| 1934 | # bug fix: slab/depth planes not properly constructed | |
| 1935 | # new feature: _slabPlane, _depthPlane variables | |
| 1936 | # code: MUCH simpler slab plane code | |
| 1937 | ||
| 1938 | # bug fix: applet.loadInline(String[] models) messes up | |
| 1939 | # this involves the fact that Safari will deliver null pointer when it | |
| 1940 | # mistakenly matches a String[] signature to a String, or vice-versa. | |
| 1941 | # The solution is to use | |
| 1942 | # | |
| 1943 | # applet.loadInlineString(String model, String script, boolean isAppend) | |
| 1944 | # | |
| 1945 | # and | |
| 1946 | # | |
| 1947 | # applet.loadInlineArray(String[] model_or_models, String script, boolean isAppend) | |
| 1948 | # | |
| 1949 | # explicitly | |
| 1950 | # code: refactoring loadInline and interfaces WrappedApplet and JmolAppletInterface | |
| 1951 | # bug fix: scroll wheel with synchronization does not track properly | |
| 1952 | ||
| 1953 | # ----------------------------------------------------------------------------- | |
| 1954 | ||
| 1955 | #version=11.3.54 | |
| 1956 | ||
| 1957 | # bug fix: JVXL writing/reading of simple plane writes precision color flag | |
| 1958 | ||
| 1959 | # new feature: (isosurface) reading of XPLOR ascii electron density map data | |
| 1960 | ||
| 1961 | # bug fix: reinstating "insideout" isosurface option | |
| 1962 | # bug fix: JVXL writing of lobe, sphere, ellipsoid, hydrogenOrbital | |
| 1963 | # bug fix: loadInline not properly autobonding -- causes null pointer error | |
| 1964 | # bug fix: data ... end model instead of end "model" causes null pointer exception | |
| 1965 | ||
| 1966 | # ----------------------------------------------------------------------------- | |
| 1967 | ||
| 1968 | #version=11.3.53 | |
| 1969 | ||
| 1970 | # bug fix: symop=0NNN not returning all atoms with translation NNN | |
| 1971 | # code: optimization of algorithm used for load RANGE | |
| 1972 | # modification for load RANGE -x.x (within x.x Angstroms of symop=1555) to be within x.x of the | |
| 1973 | # box containing symop=1555, not the atoms themselves. | |
| 1974 | # code: cleanup of readers. | |
| 1975 | ||
| 1976 | # bug fix: no special atom checks for PDB symmetry files | |
| 1977 | ||
| 1978 | # bug fix: HallInfo --- Hall term miscalculation OUCH! -- mistken commenting out of code in 11.1.28 March, 29, 2007. revision 7243 | |
| 1979 | # bug fix: set measures 0.1 --- solid line does not move. | |
| 1980 | ||
| 1981 | # bug fix: completion of set parameter clean up | |
| 1982 | ||
| 1983 | # ----------------------------------------------------------------------------- | |
| 1984 | ||
| 1985 | #version=11.3.52 | |
| 1986 | ||
| 1987 | # bug fix: set of many more (but not all) parameters can accept mathematical expressions | |
| 1988 | # bug fix; set strandCount not properly handled | |
| 1989 | # new feature: set strandCountForStrands | |
| 1990 | # new feature: set strandCountForMeshRibbon | |
| 1991 | # note --- set strandCount sets BOTH, but now each is independent | |
| 1992 | ||
| 1993 | # bug fix: quaternion not including chain designation | |
| 1994 | # bug fix: default connections include proper PDB CONECT records | |
| 1995 | ||
| 1996 | # new feature: connect PDB # just does PDB CONECT connections | |
| 1997 | # new feature: connect PDB AUTO # PDB CONECT and autobonding | |
| 1998 | ||
| 1999 | # ----------------------------------------------------------------------------- | |
| 2000 | ||
| 2001 | #version=11.3.51 | |
| 2002 | ||
| 2003 | # bug fix: write FILE not handling binary file formats properly | |
| 2004 | ||
| 2005 | # bug fix: PDB CONECT records not creating bonds for ALL models | |
| 2006 | # bug fix: load =xxxx broken in 11.3.50 | |
| 2007 | # bug fix: amino not a subset of protein | |
| 2008 | # bug fix: proteins with just C CA N not recognized as such | |
| 2009 | ||
| 2010 | # code: minor refactoring in org/jmol/util | |
| 2011 | # code: minor refactoring in org/jmol/jvxl | |
| 2012 | # code: minor refactoring in org/jmol/adapter | |
| 2013 | ||
| 2014 | # ----------------------------------------------------------------------------- | |
| 2015 | ||
| 2016 | #version=11.3.50 | |
| 2017 | ||
| 2018 | # new feature: MOL isotope column read; interpreted for D, T, 11C, 13C, 15N (for now) | |
| 2019 | # bug fix: WebExport not properly accessing files in more complicated situations (pmesh, isosurface, multiple files, etc.) | |
| 2020 | # bug fix: WebExport not allowing variety of local location options | |
| 2021 | ||
| 2022 | # bug fix: return command not allowed in simple context | |
| 2023 | # bug fix: setting perspective model resets unit cell on | |
| 2024 | # bug fix: debug comment in TransformManager | |
| 2025 | # bug fix: hideNotSelected not in state. | |
| 2026 | ||
| 2027 | # ----------------------------------------------------------------------------- | |
| 2028 | ||
| 2029 | #version=11.3.49 | |
| 2030 | ||
| 2031 | # bug fix: set perspectiveDepth off broken in 11.3.48 | |
| 2032 | # bug fix: set scaleAngstromsPerInch not turning off perspectiveDepth | |
| 2033 | # bug fix: scaleAngstromsPerInch not in state | |
| 2034 | # bug fix: _firstFrame/_lastFrame variables mess up state | |
| 2035 | # bug fix: calculate surfaceDistance broken for 11.3.48 | |
| 2036 | ||
| 2037 | # new feature: direct reading of MAC Spartan06 directories. | |
| 2038 | ||
| 2039 | # ----------------------------------------------------------------------------- | |
| 2040 | ||
| 2041 | #version=11.3.48 | |
| 2042 | ||
| 2043 | # | |
| 2044 | # new feature: script "myfile.zip|xxx.spt" | |
| 2045 | # | |
| 2046 | # bug fix: scale3D not working | |
| 2047 | # | |
| 2048 | # new feature: load "myfile.zip|CH3CL.MOL" | |
| 2049 | # loads a given named model from within a zip file. | |
| 2050 | # | |
| 2051 | # new feature: load "myfile.zip|myfile2.zip|CH3CL.MOL" | |
| 2052 | # loads a given named model from within a zip file within a zip file. | |
| 2053 | # | |
| 2054 | # these selections override any manifest that might be in a ZIP file. | |
| 2055 | ||
| 2056 | # new feature: print getProperty("fileContents","zipFileName", "subfile", "subFile",...) | |
| 2057 | # getProperty now allows drilling down through a ZIP file. If no subfile is shown, | |
| 2058 | # then the directory listing is given: | |
| 2059 | # | |
| 2060 | # print getProperty("fileContents", "data/test.zip") | |
| 2061 | # | |
| 2062 | # CH3CL.MOL | |
| 2063 | # CH3CL~1.MOL | |
| 2064 | # CH3F~1.MOL | |
| 2065 | # CH3OH~1.MOL | |
| 2066 | # CH4~1.MOL | |
| 2067 | # BENZEN~1.ZIP | |
| 2068 | # ENALSP~1.ZIP | |
| 2069 | # WATERV~1.ZIP | |
| 2070 | # JmolManifest | |
| 2071 | # | |
| 2072 | # print getProperty("fileContents", "data/test.zip", "BENZEN~1.ZIP") | |
| 2073 | # | |
| 2074 | # benzenevib.spardir/ | |
| 2075 | # benzenevib.spardir/_locked | |
| 2076 | # benzenevib.spardir/_spartandir | |
| 2077 | # benzenevib.spardir/Document | |
| 2078 | # benzenevib.spardir/M0001/ | |
| 2079 | # benzenevib.spardir/M0001/_spartan | |
| 2080 | # benzenevib.spardir/M0001/archive | |
| 2081 | # ... | |
| 2082 | # benzenevib.spardir/SpreadSheet/ | |
| 2083 | # benzenevib.spardir/SpreadSheet/SheetData | |
| 2084 | ||
| 2085 | # print getProperty("fileContents", "data/test.zip", "BENZEN~1.ZIP","benzenevib.spardir/M0001/") | |
| 2086 | # | |
| 2087 | # benzenevib.spardir/M0001/ | |
| 2088 | # benzenevib.spardir/M0001/_spartan | |
| 2089 | # benzenevib.spardir/M0001/archive | |
| 2090 | # benzenevib.spardir/M0001/Calculations | |
| 2091 | # benzenevib.spardir/M0001/Commands | |
| 2092 | # benzenevib.spardir/M0001/Geometry | |
| 2093 | # benzenevib.spardir/M0001/input | |
| 2094 | # benzenevib.spardir/M0001/log | |
| 2095 | # benzenevib.spardir/M0001/Molecule | |
| 2096 | # benzenevib.spardir/M0001/output | |
| 2097 | # benzenevib.spardir/M0001/parchive | |
| 2098 | # benzenevib.spardir/M0001/proparc | |
| 2099 | # benzenevib.spardir/M0001/ret_code | |
| 2100 | # benzenevib.spardir/M0001/voutput | |
| 2101 | # | |
| 2102 | # print getProperty("fileContents", "data/test.zip", "BENZEN~1.ZIP","benzenevib.spardir/M0001/Commands") | |
| 2103 | # | |
| 2104 | # # Verbose Mode: 1 | |
| 2105 | # # version: MacSPARTAN '06 129 129 x86/Darwin | |
| 2106 | # # rootKeys: 'OPT' 'HF' '3-21G(*)' '' '' | |
| 2107 | # # new Keys: 'OPT HF 3-21G(*) FREQ ' | |
| 2108 | # # ...etc.... | |
| 2109 | ||
| 2110 | # | |
| 2111 | # new feature: load "myfile.zip" MANIFEST "...." | |
| 2112 | # new feature: JmolManifest in a zip file directs which files to load and in what order | |
| 2113 | # JmolManifest is simply a list of files, one per line. | |
| 2114 | # | |
| 2115 | # Rules include: | |
| 2116 | # | |
| 2117 | # 1) blank lines and lines beginning with # are ignored. | |
| 2118 | # 2) file names are case-sensitive and must be complete, with full path within the ZIP file | |
| 2119 | # 3) files must be on separate lines or separated by vertical bar | marks; no whitespace around names | |
| 2120 | # 4) files may be ZIP files themselves. | |
| 2121 | # 5) some comments are special: | |
| 2122 | # IGNORE_ERRORS --- process the file and do not stop if some files are not valid model files | |
| 2123 | # IGNORE_MANIFEST --- (on the load command line) indicates that the internal ZIP file manifest should be ignored | |
| 2124 | # EXCEPT_FILES --- process all files EXCEPT those given | |
| 2125 | # | |
| 2126 | ||
| 2127 | # new feature: show spacegroup "X,Y,Z;-X,Y,Z;..." finds space group associated with specific operations | |
| 2128 | ||
| 2129 | # bug fix: multimodel files could have connected atoms between different models. | |
| 2130 | ||
| 2131 | # bug fix: application animation frame button reset always goes to frame 1 | |
| 2132 | ||
| 2133 | # new feature: load xxx.zip n # where n is the desired file, starting with 1 | |
| 2134 | # new feature: Spartan06 file format reader | |
| 2135 | # new feature: ZIP file reading for multiple models | |
| 2136 | ||
| 2137 | # bug fix: antialiasDisplay changes during spinning (or any rendering) causes null pointer error | |
| 2138 | ||
| 2139 | # ----------------------------------------------------------------------------- | |
| 2140 | ||
| 2141 | #version=11.3.47 | |
| 2142 | ||
| 2143 | # coding efficiencies in atom iterators | |
| 2144 | ||
| 2145 | # vast speed up of smoothed isosurface map properties | |
| 2146 | ||
| 2147 | # deprecated: calculate surface (equates to surfaceDistance WITHIN) | |
| 2148 | # deprecated: calculate surface {...} (equates to surfaceDistance FROM) | |
| 2149 | ||
| 2150 | # new feature: calculate surfaceDistance FROM {atomExpression} | |
| 2151 | # new feature: calculate surfaceDistance WITHIN {atomExpression} | |
| 2152 | ||
| 2153 | # ----------------------------------------------------------------------------- | |
| 2154 | ||
| 2155 | #version=11.3.46 | |
| 2156 | ||
| 2157 | # new feature: calculate surface {atomExpression} | |
| 2158 | ||
| 2159 | # new feature: set isosurfacePropertySmoothing # default TRUE | |
| 2160 | # smooths the coloring for isosurface ... map property ... | |
| 2161 | ||
| 2162 | # bug fix: "isosurface select() map property xxxx" array out of bounds error | |
| 2163 | # bug fix: color bonds CPK not working | |
| 2164 | # new feature: calculate polymers | |
| 2165 | # allows recalculation of polymers after connections are made/broken | |
| 2166 | ||
| 2167 | # bug fix: tRNA, rRNA with abnormal distances do not connect biopolymers | |
| 2168 | # bug fix: Jmol math getProperty() doesn't pass parameter in some cases | |
| 2169 | # code: refactoring,optimizing Escape.toJSON() and Escape.toReadable() | |
| 2170 | # bug fix: isosurface CAP not turned off prior to map sasurface | |
| 2171 | # bug fix: adjustable boundbox in multimodel context not specific to model of selected atoms | |
| 2172 | # bug fix: Jmol math (x[2])[3] indistinguishable from x[2][3] | |
| 2173 | ||
| 2174 | # ----------------------------------------------------------------------------- | |
| 2175 | ||
| 2176 | #version=11.3.45 | |
| 2177 | ||
| 2178 | # bug fix: new boundbox command with small numbers of atoms | |
| 2179 | # bug fix: state not saved for coloring elements | |
| 2180 | # bug fix: state not properly representing deleted bonds | |
| 2181 | # bug fix: setColix not clearing shading in certain cases | |
| 2182 | ||
| 2183 | # new feature: Jmol math {atomset}.boundbox returns list of center, vector, corner0, corner1 for this set of atoms | |
| 2184 | # code: ModelSet.BoxInfo abstraction/refactoring | |
| 2185 | ||
| 2186 | # ----------------------------------------------------------------------------- | |
| 2187 | ||
| 2188 | #version=11.3.44 | |
| 2189 | ||
| 2190 | # new feature: Jmol math getProperty() function | |
| 2191 | # allows FULL math access to ALL getProperty types | |
| 2192 | # | |
| 2193 | # syntax: getProperty(propertyType, qualifier, item, item, item,...) | |
| 2194 | # | |
| 2195 | # examples: | |
| 2196 | # | |
| 2197 | # print getProperty("modelInfo") | |
| 2198 | # print getProperty("boundboxInfo") | |
| 2199 | # print getProperty("boundboxInfo", "center") | |
| 2200 | # print getProperty("boundboxInfo", "vector") | |
| 2201 | # print getProperty("atomInfo",{atomno=3}) | |
| 2202 | # print getproperty("bondInfo",{*},2,"atom1") | |
| 2203 | # print getProperty() # displays list of possibilities | |
| 2204 | # print getproperty("polymerinfo",{*},"models",2,"polymers",1,"monomers",39,"atomIndex2") | |
| 2205 | # | |
| 2206 | # For many property types, the qualifier is an atom set | |
| 2207 | # If the atom set is not given, those properties default to {visible} | |
| 2208 | # For "stateInfo", the qualifier is string: "fileState", "modelState", etc. | |
| 2209 | # Items may be integers or string-based keys | |
| 2210 | # Integer items follow the rules of Jmol math selectors: | |
| 2211 | # 1 first item, 0 last item, -1 next to last item, etc. | |
| 2212 | ||
| 2213 | # code: set instead of = in measures and labels state | |
| 2214 | ||
| 2215 | # bug fix: POVRAY and other buttons aren't enabled when there are no atoms but instead draw objects and isosurfaces | |
| 2216 | # bug fix: new label fonts not loaded when labels resized | |
| 2217 | ||
| 2218 | # bug fix: nuisance "render mesh error" console report | |
| 2219 | ||
| 2220 | # new feature: boundbox {atomExpression} [on|off] | |
| 2221 | # sets the bound box around the specified atom expression | |
| 2222 | # default ON/OFF is to NOT change current setting | |
| 2223 | ||
| 2224 | # new feature: boundbox {point or expression} {vector to corner} [on|off] | |
| 2225 | # sets the bound box to be centered with a given size based on a vector to a corner | |
| 2226 | ||
| 2227 | # new feature: boundbox corners {point or expression} {point or expression} [on|off] | |
| 2228 | # sets the bound box to encompass the two corner points | |
| 2229 | ||
| 2230 | # strangely enough this allows setting the boundbox to a 2D or 1D box | |
| 2231 | ||
| 2232 | # new feature: show boundbox gives valid boundbox commands and volume | |
| 2233 | ||
| 2234 | # bug fix for bioshapes visible outside of current visible frame set | |
| 2235 | ||
| 2236 | # bug fix for selecting atoms of atomsets using [-n] or [0] | |
| 2237 | ||
| 2238 | # isosurface POINTSPERANGSTROM synonym for RESOLUTION | |
| 2239 | # also reported in show isosurface | |
| 2240 | ||
| 2241 | # bug fix: more natural mouse SHIFT-RIGHT behavior. | |
| 2242 | ||
| 2243 | # new feature: isosurface CAP [plane definition] | |
| 2244 | ||
| 2245 | # caps the isosurface at the designated plane. | |
| 2246 | # Specifically for molecular/solvent-type isosurface. | |
| 2247 | # [plane definition] can be {x y z w} or any combination of | |
| 2248 | # three {x y z} points, draw point references, or atom expressions | |
| 2249 | ||
| 2250 | # ----------------------------------------------------------------------------- | |
| 2251 | ||
| 2252 | #version=11.3.43 | |
| 2253 | ||
| 2254 | # bug fix: select statement comparisons of negative decimal properties to "-1" (not "-1.0") causes none found | |
| 2255 | ||
| 2256 | ||
| 2257 | # new feature: Back to "SET" for state definitions of Jmol parameters. | |
| 2258 | ||
| 2259 | # bug fix: Strings too long in state can cause Eclipse "infinite loop" bug | |
| 2260 | # | |
| 2261 | # solution is a new feature: | |
| 2262 | ||
| 2263 | # new feature: "\" at the end of a line marks a continuation of that line | |
| 2264 | ||
| 2265 | # bug fix: assigning a negative value to a dataAtomNumberField value caused BitSet.set() exception | |
| 2266 | ||
| 2267 | # bug fix: Jmol parameter setting syntax too loose | |
| 2268 | ||
| 2269 | # The following statement was allowed: | |
| 2270 | ||
| 2271 | # pickCallback = myfunction | |
| 2272 | ||
| 2273 | # OK, so that might look good, but it evaluates to | |
| 2274 | # | |
| 2275 | # pickCallback = "" | |
| 2276 | # | |
| 2277 | # since the VARIABLE myfunction has not been defined. | |
| 2278 | # | |
| 2279 | # Solution: Don't allow the syntax | |
| 2280 | # | |
| 2281 | # [jmolParameter] = [Token.identifier] | |
| 2282 | # | |
| 2283 | # the following is OK: | |
| 2284 | # | |
| 2285 | # [jmolParameter] = "some string" | |
| 2286 | # | |
| 2287 | # the following is preferred: | |
| 2288 | # | |
| 2289 | # SET [jmolParameter] [value] | |
| 2290 | # | |
| 2291 | ||
| 2292 | # bug fix: antialias with translucent but antialiasTranslucent = false; labels, text, echos, hover, picking, out of alignment | |
| 2293 | # bug fix: negative formal charges | |
| 2294 | ||
| 2295 | # new feature: set drawPicking TRUE | |
| 2296 | # then reports picking of draw objects as a JavaScript array: | |
| 2297 | # [ "draw","[drawID]",[modelIndex],[vertexIndex],[x],[y],[z] ] | |
| 2298 | # this goes to the pickCallback function as the second parameter, | |
| 2299 | # with the first parameter (normally the atomIndex) being -2. | |
| 2300 | ||
| 2301 | # bug fix: write coord mol not working | |
| 2302 | ||
| 2303 | # new feature: connect (...) (...) aromatic auto | |
| 2304 | # similar to calculate aromatic, except it's isolated to this set of connections; implicit modifyOnly | |
| 2305 | # can be used in place of | |
| 2306 | # select *; calculate aromatic | |
| 2307 | # | |
| 2308 | # code: refactoring of BondCollection.makeConnections | |
| 2309 | # | |
| 2310 | # bug fix: connect (..) (..) # with implicit "single" causes state to use "partial 0" | |
| 2311 | ||
| 2312 | # new feature: shadows can be activated again via noShadows parameter in .pov file | |
| 2313 | ||
| 2314 | # ----------------------------------------------------------------------------- | |
| 2315 | ||
| 2316 | #version=11.3.42 | |
| 2317 | ||
| 2318 | # bug fix: new frame title and state | |
| 2319 | ||
| 2320 | # new feature: set echo [echoID] MODEL [model number] | |
| 2321 | ||
| 2322 | # bug fix: select by itself not working; oy. Since at least 11.0 | |
| 2323 | ||
| 2324 | # bug fix: ramachandran/quaternion fix for assignment of structure | |
| 2325 | # bug fix: isosurfaces not taking their default name properly | |
| 2326 | ||
| 2327 | # new feature: frame title "this a title for THIS frame only" | |
| 2328 | ||
| 2329 | # bug fix: small fix for povray cap at back side | |
| 2330 | # bug fix: overly long titles now again substringed in the popup menu. | |
| 2331 | ||
| 2332 | # bug fix: memory leak in merge -- models[i].modelSet causes modelSet to not finalize. | |
| 2333 | # bug fix: quaternion | |
| 2334 | ||
| 2335 | ||
| 2336 | # bug fix: set xxxCallback not allowed | |
| 2337 | ||
| 2338 | # new feature: **** Jmol Embedded Script **** recognized in /* ... */ comments and /** ... **/ super-comment blocks | |
| 2339 | # if found, ONLY this text is processed and all other text in the file is ignored. | |
| 2340 | ||
| 2341 | # ----------------------------------------------------------------------------- | |
| 2342 | ||
| 2343 | #version=11.3.41 | |
| 2344 | ||
| 2345 | # bug fix: math operations with bond bitsets; % and + operating on arrays | |
| 2346 | # bug fix: _set variable definition removed | |
| 2347 | ||
| 2348 | # new feature: .type math function | |
| 2349 | ||
| 2350 | # new feature: Jmol math allows direct string replacement in select atom expressions: | |
| 2351 | # x = "atomno=3" | |
| 2352 | # select @x # or select @{x} | |
| 2353 | # select @{x + 3} # selects atomno=33 | |
| 2354 | # x = array("atomno<10","atomno>20") | |
| 2355 | # select @x # OR of the list elements | |
| 2356 | # select @{x[2]} # just element 2 of x (atomno>20) | |
| 2357 | # select @x[2] # same as {@x}[2] | |
| 2358 | ||
| 2359 | ||
| 2360 | # new feature: set atom properties using an array instead of a DATA statement: | |
| 2361 | # (was introduced in 11.3.29, but not fully articulated) | |
| 2362 | # {*}.x = array(2,3,4,5,6); | |
| 2363 | # {atomno<=3}.color = array("red","green","blue") | |
| 2364 | # {*}.property_mydata = array(1.0,5.5,4.4,3.3); | |
| 2365 | # {atomno < 4}.xyz = array({3 4 5},{4 5 6},{5 6 7}) | |
| 2366 | # if the array is shorter than the number of atoms selected, then | |
| 2367 | # only that number of atoms are affected | |
| 2368 | ||
| 2369 | # new feature: set atom properties from space-separated string: | |
| 2370 | ||
| 2371 | # {atomno < 5}.property_mydata = "1.0 5.5 4.4 3.3"; | |
| 2372 | ||
| 2373 | # ----------------------------------------------------------------------------- | |
| 2374 | ||
| 2375 | #version=11.3.40 | |
| 2376 | ||
| 2377 | # new feature: Ramachandran/Model commands switch between plot and model | |
| 2378 | # -- one Ramachandran plot per model | |
| 2379 | # -- axes labels and special hover label for Ramachandran plots | |
| 2380 | # -- Ramachandran saved in state | |
| 2381 | ||
| 2382 | # bug fix: Overlapping CPK at a slab now correct for up to 10.000 clipped atoms. | |
| 2383 | ||
| 2384 | # bug fix: @{} for within(1.0,point,@{....}) | |
| 2385 | ||
| 2386 | # new feature: set xxxx where xxxx is not a Jmol variable causes ERROR | |
| 2387 | ||
| 2388 | # code: privatized Token to avoid null value problem in Eval.statementAsString() | |
| 2389 | ||
| 2390 | # POV-Ray clipping coding minor tweak | |
| 2391 | # POV-Ray fix for number formatting width > 999 | |
| 2392 | ||
| 2393 | # new feature: model-based parallel array calculations: | |
| 2394 | # x = {atomno=3}.split() # a list, one element for each model | |
| 2395 | # draw @{x.xyz.sub({1 0 0})} # a set of points, one per model | |
| 2396 | ||
| 2397 | # new feature: point3f in array(): | |
| 2398 | # xlist = array({1,2,3}, {1,1,0});print xlist[1]+{1 0 0}; | |
| 2399 | # bug fix: draw @{x - {1 0 0}} | |
| 2400 | # bug fix: antialias with set picking draw | |
| 2401 | # bug fix: draw object text not selective for frame | |
| 2402 | # new feature: draw object title line number corresponds to model number for multi-model draw objects | |
| 2403 | ||
| 2404 | # new feature: matte finish for isosurfaces | |
| 2405 | # remark: matte finish replaced by adaptable translucent finish (see below) | |
| 2406 | ||
| 2407 | # bug fix: noninteger MO occupancies | |
| 2408 | # bug fix: antialias labels not fully bitmapped | |
| 2409 | # bug fix: RPN processor too limited in nesting level | |
| 2410 | # bug fix: MO processing for Gaussian and PSI3 errors | |
| 2411 | ||
| 2412 | # new feature: MoldenReader (Matthew Zwier <mczwier@gmail.com>) | |
| 2413 | # new feature: MO calculations for spherical orbital basis (Matthew Zwier <mczwier@gmail.com>) | |
| 2414 | ||
| 2415 | # bug fix: slabbed atoms are now capped in povray output. | |
| 2416 | # Note: In CPK mode atoms overlap, but are capped at the same height. | |
| 2417 | # there is a priority in Jmol, but not yet clear to me which. The current priority | |
| 2418 | # in povray is based on the signed distance from the slab to the atom center. | |
| 2419 | # bug fix: povray output of translucent objects now have reduced glare, for | |
| 2420 | # clarity of the representation and better compatibility with the Jmol viewer. | |
| 2421 | ||
| 2422 | # ----------------------------------------------------------------------------- | |
| 2423 | ||
| 2424 | #version=11.3.39 | |
| 2425 | ||
| 2426 | # bug fix: antialias causing image to be partial size. | |
| 2427 | # bug fix: hover state not properly showing specific-atom hover labels. | |
| 2428 | ||
| 2429 | # new feature: write FILE (text-files only) | |
| 2430 | ||
| 2431 | #new feature webexport: automatic usage of a different path to the applet for local files to allow testing | |
| 2432 | # only works for Pop-In template at present. Required updates to JmolPopin.js and templates. | |
| 2433 | #webexport instruction updated to reflect new feature. | |
| 2434 | ||
| 2435 | ||
| 2436 | # bug fix: antialias adjustments for hover text and background box | |
| 2437 | # bug fix: antialias fix for text color same as background and in front of translucent surface appearing transparent | |
| 2438 | # bug fix: antialias fix for applet | |
| 2439 | ||
| 2440 | # webexport instruction updates. | |
| 2441 | # bug fix: webexport scriptbutton template had erroneous script names. | |
| 2442 | ||
| 2443 | # ----------------------------------------------------------------------------- | |
| 2444 | ||
| 2445 | #version=11.3.38 | |
| 2446 | ||
| 2447 | # bug fix: antialiasing with translucent/POV-ray | |
| 2448 | # new feature: set antialiasTranslucent TRUE/FALSE | |
| 2449 | # along with antialiasDisplay and antialiasImages | |
| 2450 | # determines the extent of antialiasing. Requires | |
| 2451 | # antialiasDisplay or antialiasimages TRUE. | |
| 2452 | ||
| 2453 | # ----------------------------------------------------------------------------- | |
| 2454 | ||
| 2455 | #version=11.3.37 | |
| 2456 | ||
| 2457 | # new feature: @{mathExpression} for echos, select, etc. where @x can be used. | |
| 2458 | # select atomno=@{x*2}; | |
| 2459 | # xlist = array("red", "green", "blue"); | |
| 2460 | # n = 2; | |
| 2461 | # color atoms @{xlist[n]}; | |
| 2462 | ||
| 2463 | # new feature: {atomExpression}.color = "red" (or "[xff0000]" or {255,0,0} | |
| 2464 | ||
| 2465 | # new feature: helixes as barrels in cartoons or rockets using | |
| 2466 | # rocketBarrels = true | |
| 2467 | ||
| 2468 | ||
| 2469 | # bug fix: -- adds antialiasing for translucent objects | |
| 2470 | # bug fix: error in state for connect DELETE | |
| 2471 | # bug fix: 0-diameter atoms displayed as single pixels when perspectiveDepth = false | |
| 2472 | ||
| 2473 | # ----------------------------------------------------------------------------- | |
| 2474 | ||
| 2475 | #version=11.3.36 | |
| 2476 | ||
| 2477 | # antialias better dots | |
| 2478 | ||
| 2479 | # bug fix: inline loading not working | |
| 2480 | ||
| 2481 | # POV-Ray dialog update | |
| 2482 | ||
| 2483 | # set antialiasDisplay T/F (false by default) | |
| 2484 | # set antialiasImages T/F (true by default) | |
| 2485 | ||
| 2486 | # ----------------------------------------------------------------------------- | |
| 2487 | ||
| 2488 | #version=11.3.35 | |
| 2489 | ||
| 2490 | # POV-Ray slab/depth | |
| 2491 | # POV-Ray text -- ALL text (echos, labels, axes, etc.) | |
| 2492 | ||
| 2493 | # POV-Ray cleaner for Molecular Orbitals | |
| 2494 | # bug fix: getproperty atominfo returning string to Integer() | |
| 2495 | # PDB remediated atom name upgrade -- NEEDS CAREFUL CHECKING | |
| 2496 | ||
| 2497 | # ----------------------------------------------------------------------------- | |
| 2498 | ||
| 2499 | #version=11.3.34 | |
| 2500 | ||
| 2501 | # write povray [width] [height] filename | |
| 2502 | ||
| 2503 | # POV-Ray for mapped isosurfaces | |
| 2504 | # POV-Ray embeds Jmol script | |
| 2505 | # POV-Ray .pov files created by Jmol can be loaded as scripts | |
| 2506 | ||
| 2507 | ||
| 2508 | # code: cleaning of JmolConstants specialAtomNames | |
| 2509 | # code: cleaning of TextFormat.simpleReplace | |
| 2510 | # bug fix: select [SET] or [2MO] or [DB'] | |
| 2511 | # bug fix: app -c flag errors not going to Logger.Error | |
| 2512 | # bug fix: no partial charges! | |
| 2513 | # bug fix: 11.3.14+ does not write colormapped JVXL files | |
| 2514 | # bug fix: Using isosurface within 1.0 @pt1 where pt1 is a draw point save state cannot be restored | |
| 2515 | ||
| 2516 | # ----------------------------------------------------------------------------- | |
| 2517 | ||
| 2518 | #version=11.3.33 | |
| 2519 | ||
| 2520 | # code: PovRay tweaks -- multiple bonds | |
| 2521 | # code: PovRay output uses BufferedWriter | |
| 2522 | ||
| 2523 | # adds support for "xx'" atom designations in PDB and variable names | |
| 2524 | ||
| 2525 | # bug fix: insertion codes stored incorrectly in 11.3.32 | |
| 2526 | ||
| 2527 | # new feature: inline scripting allows math | |
| 2528 | # | |
| 2529 | # script INLINE "select " + site_list[2] | |
| 2530 | ||
| 2531 | ||
| 2532 | # new feature: site_ support for PDB and CIF | |
| 2533 | # | |
| 2534 | # loading of PDB and CIF files containing site information | |
| 2535 | # automatically defines variables site_xxx and defines selections site_xxx and site_n | |
| 2536 | # where xxx is the site identifier and n is the site number. | |
| 2537 | # These settings are reset each time a file is loaded. | |
| 2538 | # They do not carry over from one file to the next. | |
| 2539 | ||
| 2540 | # adds "OP1" and "OP2" as backbone designators (new PDB designation) | |
| 2541 | ||
| 2542 | ||
| 2543 | # _PovrayExporter adds draw, halos, stars, dipoles, vectors, polyhedra, | |
| 2544 | # backbone, cartoons, meshRibbon, ribbon, rockets, strands, trace, | |
| 2545 | # dots, geosurface, molecular orbitals, LCAO cartoons, pmesh, | |
| 2546 | # single-color isosurfaces | |
| 2547 | ||
| 2548 | # Web Export Dialog changes: new intro tab, new minilog at bottom, instructions converted to | |
| 2549 | # buttons which open the info in the standard Jmol Help Dialog. | |
| 2550 | ||
| 2551 | ||
| 2552 | # bug fix: rockets color incorrect for head groups | |
| 2553 | ||
| 2554 | # ----------------------------------------------------------------------------- | |
| 2555 | ||
| 2556 | #version=11.3.32 | |
| 2557 | ||
| 2558 | # bug fix: vibration disabled in 11.3.31 | |
| 2559 | # bug fix: zoomto cancels slabbing | |
| 2560 | # bug fix: zoomto (atomExpression) 0 # zooms to 2x | |
| 2561 | ||
| 2562 | # new feature: getproperty stateinfo TYPE | |
| 2563 | # where TYPE is one of: | |
| 2564 | # | |
| 2565 | # colorState | |
| 2566 | # dataState | |
| 2567 | # fileState | |
| 2568 | # frameState | |
| 2569 | # modelState | |
| 2570 | # perspectiveState | |
| 2571 | # selectionState | |
| 2572 | # variableState | |
| 2573 | # windowState | |
| 2574 | # | |
| 2575 | # bug fix: backbone not in state | |
| 2576 | ||
| 2577 | # code(I): Mmset merged into ModelSet; | |
| 2578 | # Viewer accesses ModelSet methods directly | |
| 2579 | # ModelManager streamlined substantially | |
| 2580 | # | |
| 2581 | # This basically removes two full layers of abstraction. | |
| 2582 | # All the atoms, bonds, and models are now in ModelSet. | |
| 2583 | # | |
| 2584 | # code(II): ModelSet extends ModelCollection extends BondCollection extends AtomCollection | |
| 2585 | # | |
| 2586 | # bug fix: dipoles moved back into shape from shapespecial | |
| 2587 | # bug fix: semi missing in show orientation message, second part (zyz text) | |
| 2588 | # bug fix: select 0 selects all instead of PDB group 0 | |
| 2589 | # bug fix: write t.xxx | |
| 2590 | ||
| 2591 | # ----------------------------------------------------------------------------- | |
| 2592 | ||
| 2593 | #version=11.3.31 | |
| 2594 | ||
| 2595 | # bug fix: calculate aromatic for N and O refined | |
| 2596 | ||
| 2597 | # new feature: valence -- sum of bond orders | |
| 2598 | # print {atomno=3}.valence | |
| 2599 | # {atomno=1}.valence = 3 | |
| 2600 | # select (carbon and valence != 4) | |
| 2601 | ||
| 2602 | # new feature: settable atom properties (preliminary): | |
| 2603 | # .x, .y. .z, .xyz, | |
| 2604 | # .fx, .fy, .fz, .fxyz, | |
| 2605 | # .vx, .vy, .vz, .vxyz, | |
| 2606 | # .formalcharge, .occupancy, .partialcharge | |
| 2607 | # .temperature, .valence | |
| 2608 | # for example: | |
| 2609 | # a = {atomno=30} | |
| 2610 | # a.xyz = {1.0, 2.0, 2.3} | |
| 2611 | # a.temperature = 3.0 | |
| 2612 | # a.formalcharge = 2 | |
| 2613 | ||
| 2614 | # new feature: set atom properties using {xxxx}.x = | |
| 2615 | # | |
| 2616 | # {atomno=3}.x = 3 | |
| 2617 | # {(*)[2]}.xyz = {1 2 3} | |
| 2618 | # for(var i = 1; i < 3; i = i + 1); {(*)[i]}.x = 5;end for; | |
| 2619 | # {atomno=3}.property_whatever = 2.0 | |
| 2620 | ||
| 2621 | # new feature: set atom properties using an array instead of a DATA statement: | |
| 2622 | ||
| 2623 | # {*}.property_mydata = array(1.0,5.5,4.4,3.3); | |
| 2624 | # {*}.property_mydata = "3 4 5 6 7 8"; | |
| 2625 | # {atomno < 4}.xyz = array({3 4 5},{4 5 6},{5 6 7}) | |
| 2626 | ||
| 2627 | # code optimization for within() and setAtomBits() | |
| 2628 | ||
| 2629 | # more export generator classes | |
| 2630 | ||
| 2631 | # bug fix: unitcell missing some lines when axes turned off | |
| 2632 | ||
| 2633 | # ----------------------------------------------------------------------------- | |
| 2634 | ||
| 2635 | #version=11.3.30 | |
| 2636 | ||
| 2637 | # new feature: adds H/Br/Cl/I/C logic to aromatic bond assignments | |
| 2638 | # new feature: adds Oxygen/Sulfur logic to aromatic bond assignments | |
| 2639 | # new feature: adds Nitrogen logic to aromatic bond assignments | |
| 2640 | # bug fix: menu for UNITCELL | |
| 2641 | ||
| 2642 | # new feature: PovrayExporter (pim schravendijk <pimlists@googlemail.com>) | |
| 2643 | ||
| 2644 | # ----------------------------------------------------------------------------- | |
| 2645 | ||
| 2646 | #version=11.3.29 | |
| 2647 | ||
| 2648 | # new feature: aromaticSingle and aromaticDouble bond order options | |
| 2649 | # new feature: "smartaromatic" bonds # turned off with "smartAromatic = false" | |
| 2650 | # new feature: calculate aromatic # calculates reasonable aromatic double/single alternation. | |
| 2651 | # new feature: reset aromatic # sets all aromaticDouble and aromaticSingle back to aromatic | |
| 2652 | # new feature: select ISAROMATIC # selects aromatic atoms | |
| 2653 | # new feature: MOL reader recognizes bond types 4,5,6,7 | |
| 2654 | ||
| 2655 | # new feature: isosurface/mo "squared" | |
| 2656 | ||
| 2657 | # new feature: fully generalized bond order "partial n.m" | |
| 2658 | # n = number of lines, up to 5 | |
| 2659 | # m = binary mask for dottedness, up to 31 (0x1F) | |
| 2660 | # 00001 first line of bond dotted | |
| 2661 | # 00010 second line of bond dotted | |
| 2662 | # 00011 first and second line of bond dotted, etc. | |
| 2663 | ||
| 2664 | # new feature: connect may use numeric bond orders, including "partial n.m" | |
| 2665 | ||
| 2666 | # new feature: preliminary work on functionalized state | |
| 2667 | # new feature: global/local functions (to applet, for instance | |
| 2668 | # in general, functions are global -- common to all applets. | |
| 2669 | # first-character "_" indicates this function is a LOCAL function, private to this applet. | |
| 2670 | ||
| 2671 | # ----------------------------------------------------------------------------- | |
| 2672 | ||
| 2673 | #version=11.3.28 | |
| 2674 | ||
| 2675 | # critical bug fix for color command not coloring objects properly | |
| 2676 | # new feature: bondOrders 2.5 and -2.5 PartialTriple and partialTriple2 | |
| 2677 | ||
| 2678 | # ----------------------------------------------------------------------------- | |
| 2679 | ||
| 2680 | #version=11.3.27 | |
| 2681 | ||
| 2682 | # critical bug fix for functions not returning values | |
| 2683 | # bug fix for atomarray[i] not selecting properly | |
| 2684 | # bug fix for write not working with VAR | |
| 2685 | # bug fix for application not accepting pastes into the | |
| 2686 | # console consisting of multiple lines | |
| 2687 | # bug fix for bondOrder command not properly treating 4.0 or 0.5 | |
| 2688 | # bug fix for decimals not represented properly in error messages | |
| 2689 | ||
| 2690 | # ----------------------------------------------------------------------------- | |
| 2691 | ||
| 2692 | #version=11.3.26 | |
| 2693 | ||
| 2694 | # new feature: _1 parameter for "first atom" in second expression of connect: | |
| 2695 | # connect 3.0 (_H and connected(_N) (_O and not within(chain,_1)) hbond | |
| 2696 | # new feature: better reporting of PMESH file format errors | |
| 2697 | ||
| 2698 | # code cleanup: pmesh moved to shapespecial; privatized | |
| 2699 | ||
| 2700 | # bug fix within(chain,xxx) not working | |
| 2701 | # bug fix for() as first command in script or line | |
| 2702 | # bug fix we were not exporting error free xhtml 1.1. | |
| 2703 | # bug fix for WebPageMaker not writing files | |
| 2704 | # bug fix for PAUSE causes app to hang -- this is a reversion of use of SwingUtilities.invokeLater(), | |
| 2705 | # which actually will not work in ScriptWindow. We need the direct execution in | |
| 2706 | # order to avoid the event queue from stopping itself. | |
| 2707 | ||
| 2708 | # ----------------------------------------------------------------------------- | |
| 2709 | ||
| 2710 | #version=11.3.25 | |
| 2711 | ||
| 2712 | # bug fix compiler not recognizing "axes =" or "measures = " | |
| 2713 | # bug fix for WebPageMaker creating uncompressed PNG | |
| 2714 | # bug fix for WebPageMaker not stripping \ in load file names | |
| 2715 | ||
| 2716 | # ----------------------------------------------------------------------------- | |
| 2717 | ||
| 2718 | #version=11.3.24 | |
| 2719 | ||
| 2720 | # critical bug fix for 11.3.23 compiler not recognizing line endings | |
| 2721 | # bug fix for show state for draw in multi-model environment | |
| 2722 | # bug fix? for background model not available for multiple frame range (e.g. frame 2.0) or after invalid frame number | |
| 2723 | # | |
| 2724 | # new feature: within(distance,isWithinAllModels,atomExpression) | |
| 2725 | # | |
| 2726 | # allows finding atoms within a specified distance of other atoms in OTHER models: | |
| 2727 | # | |
| 2728 | # select within(5.0,true,model=2.1) # TRUE indicates we should check all models | |
| 2729 | # select within(5.0,false,model=2.1) # FALSE -- only model 2.1 | |
| 2730 | # select within(5.0,model=2.1) # default is FALSE | |
| 2731 | ||
| 2732 | # ----------------------------------------------------------------------------- | |
| 2733 | ||
| 2734 | #version=11.3.23 | |
| 2735 | ||
| 2736 | # VERSION full script flow control support: | |
| 2737 | ||
| 2738 | # if / else if / else / end if | |
| 2739 | # for / end for | |
| 2740 | # while / end while | |
| 2741 | # | |
| 2742 | # var i = 4 | |
| 2743 | # if (i = 3) | |
| 2744 | # print "i=3" | |
| 2745 | # else if (i = 4) | |
| 2746 | # print "i=4" | |
| 2747 | # else if (i = 5) | |
| 2748 | # print "i=5" | |
| 2749 | # end if | |
| 2750 | # | |
| 2751 | # var i = 5 | |
| 2752 | # while ( i > 0) | |
| 2753 | # print "atom " + i + " " + {atomno=i}.ident + " is at " + {atomno=i}.xyz | |
| 2754 | # i = i - 1 | |
| 2755 | # end while | |
| 2756 | # | |
| 2757 | # n = {*}.size | |
| 2758 | # for (i = 1; i <= n; i = i + 1) | |
| 2759 | # for (j = i + 1;j <= n; j = j + 1) | |
| 2760 | # | |
| 2761 | # var dist = {atomno=i}.distance({atomno=j}) | |
| 2762 | # | |
| 2763 | # if (dist < 1.77) | |
| 2764 | # print "i-j: " + i + "," + j + " " + dist%2 | |
| 2765 | # measure {atomno=i} {atomno=j} | |
| 2766 | # endif | |
| 2767 | # | |
| 2768 | # end for | |
| 2769 | # end for | |
| 2770 | # | |
| 2771 | # var i = 4 | |
| 2772 | # while ( i > 0) | |
| 2773 | # print "in while: i="+i | |
| 2774 | # if (i = 2);print "i is 2";endif | |
| 2775 | # i = i - 1 | |
| 2776 | # end while | |
| 2777 | # | |
| 2778 | # | |
| 2779 | ||
| 2780 | # ----------------------------------------------------------------------------- | |
| 2781 | ||
| 2782 | #version=11.3.22 | |
| 2783 | ||
| 2784 | # Changes to webexport package only | |
| 2785 | # New Features: textboxes for entry of author name and title for browser window | |
| 2786 | # persistence across launches of authorname and applet size | |
| 2787 | # automatic gzip of large structure/quantum files. | |
| 2788 | # Bug? fix: update the page templates to XHTML 1.1 | |
| 2789 | # Minor fixes to instruction .html files. | |
| 2790 | ||
| 2791 | # tweak: using "var" keyword prevents display of global variable value | |
| 2792 | ||
| 2793 | # ----------------------------------------------------------------------------- | |
| 2794 | ||
| 2795 | #version=11.3.21 | |
| 2796 | ||
| 2797 | # | |
| 2798 | # bug fix: isosurface of MOs not properly displaying color in saved state | |
| 2799 | # bug fix: state saving of @ definitions has extra = sign. | |
| 2800 | # | |
| 2801 | # new feature: fully functional user-defined functions: | |
| 2802 | # | |
| 2803 | # MACROS (no parameters) | |
| 2804 | # | |
| 2805 | # function mymacro | |
| 2806 | # background red | |
| 2807 | # color atoms blue | |
| 2808 | # end function | |
| 2809 | # | |
| 2810 | # function mymacro2 | |
| 2811 | # background black | |
| 2812 | # color atoms cpk | |
| 2813 | # end function | |
| 2814 | # | |
| 2815 | # background white | |
| 2816 | # delay 2 | |
| 2817 | # | |
| 2818 | # mymacro | |
| 2819 | # | |
| 2820 | # delay 2 | |
| 2821 | # | |
| 2822 | # mymacro2 | |
| 2823 | # | |
| 2824 | # | |
| 2825 | # SUBROUTINES (parameters, but no return) | |
| 2826 | # | |
| 2827 | # function drawline(id,a,b) | |
| 2828 | # var x = script("draw line"+ id + " {atomno=" + a + "} {atomno=" + b + "}") | |
| 2829 | # end function | |
| 2830 | # | |
| 2831 | # drawline(1,3,5) | |
| 2832 | # drawline(2,10,12) | |
| 2833 | # | |
| 2834 | # | |
| 2835 | # FUNCTIONS (parameters and returns) | |
| 2836 | # | |
| 2837 | # function d(a,b) | |
| 2838 | # return a.distance(b) | |
| 2839 | # end function | |
| 2840 | # | |
| 2841 | # x = d({atomno=3},{atomno=4}) | |
| 2842 | # print x | |
| 2843 | # | |
| 2844 | # SHOW AND WRITE: | |
| 2845 | # | |
| 2846 | # show functions | |
| 2847 | # | |
| 2848 | # write functions macros.spt | |
| 2849 | # | |
| 2850 | ||
| 2851 | # ----------------------------------------------------------------------------- | |
| 2852 | ||
| 2853 | #version=11.3.20 | |
| 2854 | ||
| 2855 | # bug fix for arrows way too fat (introduced in 11.3.19) :( | |
| 2856 | ||
| 2857 | # ----------------------------------------------------------------------------- | |
| 2858 | ||
| 2859 | #version=11.3.19 | |
| 2860 | ||
| 2861 | # bug fix: critical arrow fix of 11.3.17 for 2-point arrows | |
| 2862 | # bug fix: write PNG default was 0 compression. -q flag was OK for setting 0-9 | |
| 2863 | # bug fix: ragged arrow tip | |
| 2864 | ||
| 2865 | # ----------------------------------------------------------------------------- | |
| 2866 | ||
| 2867 | #version=11.3.18 | |
| 2868 | ||
| 2869 | # critical bug fix for 11.3.17 in regard to serialization of arrays | |
| 2870 | # also introduces | |
| 2871 | # | |
| 2872 | # reset ALL # resets all user-created variables | |
| 2873 | # | |
| 2874 | # also "exitJmol" typed into the script window for the application does that. | |
| 2875 | # | |
| 2876 | ||
| 2877 | # ----------------------------------------------------------------------------- | |
| 2878 | ||
| 2879 | #version=11.3.17 | |
| 2880 | ||
| 2881 | # bug fix: problem with unescaping comma-separated point strings "{1,2,3}" as a point. | |
| 2882 | # bug fix: drawn arrows scale improperly when zooming; arrow heads off-kilter | |
| 2883 | ||
| 2884 | # new feature: set defaultDrawArrowScale # 0.5 initially | |
| 2885 | # Drawn arrows now have a head size that can be set and a dimension that | |
| 2886 | # scales with the model, so arrow head:atom size ratio remains constant | |
| 2887 | ||
| 2888 | # | |
| 2889 | # new feature: setting Jmol,Rasmol,Shapely,Amino,Roygb,Rwb | |
| 2890 | # color schemes makes those colors the default colors for these schemes. | |
| 2891 | ||
| 2892 | # rename byResidue_jmol --> byResidue_shapely | |
| 2893 | # rename byResidue_rasmol --> byResidue_amino | |
| 2894 | ||
| 2895 | # new feature: array variables saved as arrays | |
| 2896 | # prior to 11.3.17, you could not do: | |
| 2897 | # | |
| 2898 | # x = "this is a test".split(" ") | |
| 2899 | # y = x[3] | |
| 2900 | # | |
| 2901 | # because x was only saved as a string, not an array | |
| 2902 | # now x is saved as an array, so this is no problem. | |
| 2903 | # | |
| 2904 | # new feature Jmol math point(x,y,z) function | |
| 2905 | # | |
| 2906 | # point(a,b,c) or point("{x,y,z}") | |
| 2907 | # | |
| 2908 | # x = point(y[3], y[6], y[2]) | |
| 2909 | # x = point("{2,3,5}") | |
| 2910 | # | |
| 2911 | # needed because, with simple numbers, just | |
| 2912 | # | |
| 2913 | # x = {3.0,4.0,5.0} | |
| 2914 | # | |
| 2915 | # works, but | |
| 2916 | # | |
| 2917 | # x = {r,g,b} | |
| 2918 | # | |
| 2919 | # does(did) not. | |
| 2920 | # | |
| 2921 | # new feature: Jmol math array element assignment: | |
| 2922 | # | |
| 2923 | # a = "2,3,4,5".split(",") | |
| 2924 | # | |
| 2925 | # a[3] = "now the 4 becomes this phrase" | |
| 2926 | # a[a[2]] = "not any more; now it's this" | |
| 2927 | # a[0] = "setting the final element" | |
| 2928 | # a[6] = "expanding the array" | |
| 2929 | # print a | |
| 2930 | # | |
| 2931 | # 2 | |
| 2932 | # 3 | |
| 2933 | # not any more; now it's this | |
| 2934 | # setting the final element | |
| 2935 | # | |
| 2936 | # expanding the array | |
| 2937 | # | |
| 2938 | # works with strings as well: | |
| 2939 | # | |
| 2940 | # a = "this is a test" | |
| 2941 | # a[8] = " not" | |
| 2942 | # print a | |
| 2943 | # >> a = "this is not a test" | |
| 2944 | # | |
| 2945 | # new feature: Jmol math x = array(a,b,,,,) | |
| 2946 | # | |
| 2947 | # x = array(3,4,5,6) | |
| 2948 | # print x[3] | |
| 2949 | # >> 5 | |
| 2950 | # | |
| 2951 | ||
| 2952 | # new feature: Jmol math plane(x,y,z,w) function | |
| 2953 | # | |
| 2954 | # plane(a,b,c,d) or plane("{x,y,z,w}") | |
| 2955 | # or through three points: | |
| 2956 | # plane({atomExprOrPoint},{atomExprOrPoint},{atomExprOrPoint}) | |
| 2957 | # or through three points with a reference point | |
| 2958 | # plane({atomExprOrPoint},{atomExprOrPoint},{atomExprOrPoint},{atomExprOrPoint}) | |
| 2959 | # | |
| 2960 | # x = plane(y[3], y[6], y[2], 3.0) | |
| 2961 | # x = plane("{2,3,5,4}") | |
| 2962 | # x = plane({_H}[1],{_H}[2],{_H}[3],{_C}[1]) | |
| 2963 | # new feature: print command prints a variable expression | |
| 2964 | # | |
| 2965 | # print x | |
| 2966 | # print x * 3 | |
| 2967 | # print x[4] + x[3] | |
| 2968 | # print x.split(" ")[2][0] | |
| 2969 | ||
| 2970 | # new feature: aPlane.distance({some atoms}) | |
| 2971 | ||
| 2972 | # new feature: someArray.add("string") adds string to right of each item | |
| 2973 | # new feature: someArray.sub("string") adds string to left of each item | |
| 2974 | ||
| 2975 | # colorManager clean-up | |
| 2976 | ||
| 2977 | # ----------------------------------------------------------------------------- | |
| 2978 | ||
| 2979 | #version=11.3.16 | |
| 2980 | ||
| 2981 | # bug fix: Eval RPN processor for list[n] addition operator not doing selection | |
| 2982 | ||
| 2983 | # new feature: MOPAC mgf file UHF orbital reading -- preliminary only | |
| 2984 | ||
| 2985 | # new feature: byElement and byResidue color schemes allow | |
| 2986 | # customized element and residue coloring schemes. | |
| 2987 | # built-in include: byElement_Jmol, byElement_Rasmol, | |
| 2988 | # byResidue_Jmol (shapely) and byResidue_Rasmol (amino) | |
| 2989 | # with abbreviations byElement == byElementJmol; byResidue == byResidue_Jmol | |
| 2990 | # color atoms "byresidue_Jmol" | |
| 2991 | # | |
| 2992 | # Users can set up their own byElement and byResidue color schemes | |
| 2993 | # simply by preficing a name with "byElement" or "byResidue": | |
| 2994 | # | |
| 2995 | # color "byElement_Mine=[x......] [x......] [x......] ..." | |
| 2996 | # 0(unknown) 1(H) 2(He) ... | |
| 2997 | # | |
| 2998 | # then: | |
| 2999 | # | |
| 3000 | # color atoms "byElement_Mine" | |
| 3001 | # | |
| 3002 | # RANGE min and max are ignored for byElement and byResidue schemes, | |
| 3003 | # and there is no scaling done ever, so effectively these prefixes | |
| 3004 | # make the correlated value a simple index into the array. | |
| 3005 | # This is what one would want for something that should be a given | |
| 3006 | # for a specific element or residue | |
| 3007 | # | |
| 3008 | # Residue indexes in order correspond to the groupID of an atom: | |
| 3009 | # | |
| 3010 | # 0 noGroup, | |
| 3011 | # 1 ALA, ARG, ASN, ASP, CYS, | |
| 3012 | # 6 GLN, GLU, GLY, HIS, ILE, | |
| 3013 | # 11 LEU, LYS, MET, PHE, PRO, | |
| 3014 | # 16 SER, THR, TRP, TYR, VAL, | |
| 3015 | # 21 ASX, GLX, UNK, | |
| 3016 | # 24 A, +A, G, +G, I, +I, | |
| 3017 | # 30 C, +C, T, +T, U, +U | |
| 3018 | # | |
| 3019 | # so this opens the door to user-created residue coloring schemes. | |
| 3020 | # | |
| 3021 | # color "byResidue_Mine=[x......] [x......]..." | |
| 3022 | # nogroup ALA ... | |
| 3023 | # | |
| 3024 | # then | |
| 3025 | # | |
| 3026 | # color cartoons "byResidue_Mine" | |
| 3027 | ||
| 3028 | # ----------------------------------------------------------------------------- | |
| 3029 | ||
| 3030 | #version=11.3.15 | |
| 3031 | ||
| 3032 | # new feature: fully customizable popup menu -- see file jmol.mnu | |
| 3033 | # | |
| 3034 | # load menu jmol.mnu | |
| 3035 | # | |
| 3036 | # applet parameter param=menuFile value="jmol.mnu" | |
| 3037 | # | |
| 3038 | # application parameter -m filename | |
| 3039 | # | |
| 3040 | # mostly untested | |
| 3041 | # | |
| 3042 | # new feature: show menu | |
| 3043 | # new feature: getProperty menu | |
| 3044 | # | |
| 3045 | # These deliver the current menu (as translated) in jmol.mnu format | |
| 3046 | ||
| 3047 | # ----------------------------------------------------------------------------- | |
| 3048 | ||
| 3049 | #version=11.3.14 | |
| 3050 | ||
| 3051 | # new feature: fully customizable popup menu -- see file jmol.mnu | |
| 3052 | # | |
| 3053 | # load menu jmol.mnu | |
| 3054 | # | |
| 3055 | # applet parameter param=menuFile value="jmol.mnu" | |
| 3056 | # | |
| 3057 | # largely untested | |
| 3058 | ||
| 3059 | ||
| 3060 | # bug fix: HDO not recognized as "water" | |
| 3061 | # bug fix: rotateSelected MOLECULAR not around {0 0 0} | |
| 3062 | # bug fix: -g ignored on -n option, even if -w is present | |
| 3063 | # bug fix: unknown color palette could cause error | |
| 3064 | ||
| 3065 | # new feature: %l atomic element number | |
| 3066 | ||
| 3067 | # new feature: APPLICATION -q (quality) option | |
| 3068 | # new feature: lcaoCartoon, mo, isosurface, pmesh: color [translucent [n]|opaque] [colors...] | |
| 3069 | ||
| 3070 | # adjustment: setting JPG default quality to 75, not 100 | |
| 3071 | ||
| 3072 | # new feature: {r,g,b} can be used in place of [r,g,b] for indicating color, | |
| 3073 | # allowing programmatic color definition: | |
| 3074 | # | |
| 3075 | # r = 255; g = 255; b = 0; | |
| 3076 | # background {@r,@g,@b} | |
| 3077 | ||
| 3078 | # new feature: expanded color command for properties | |
| 3079 | # | |
| 3080 | # color atoms property partialcharge "rwb" range -1.0 1.0 | |
| 3081 | # | |
| 3082 | # and reverse with range inverted: | |
| 3083 | # | |
| 3084 | # color atoms property partialcharge "rwb" range 1.0 -1.0 | |
| 3085 | ||
| 3086 | # new feature: unlimited user-defined color schemes: | |
| 3087 | # | |
| 3088 | # select none; | |
| 3089 | # color "myname=[xff00ff] [xffff00] [xff00ff]" | |
| 3090 | # | |
| 3091 | # colors must be [xRRGGBB] format for this one | |
| 3092 | ||
| 3093 | # new feature: fully remappable isosurface using COLOR command: | |
| 3094 | # | |
| 3095 | # isosurface s1 molecular map mep | |
| 3096 | # color $s1 "bwr" | |
| 3097 | # color $s1 "rwb" range -0.2 0.2 | |
| 3098 | ||
| 3099 | ||
| 3100 | # APPLICATION adjustment to console window scaling/size | |
| 3101 | ||
| 3102 | # ----------------------------------------------------------------------------- | |
| 3103 | ||
| 3104 | #version=11.3.13 | |
| 3105 | ||
| 3106 | # this version introduces fully customizable color schemes | |
| 3107 | # | |
| 3108 | # new feature: .color for numbers and points delivers the | |
| 3109 | # color associated with a given value in the current | |
| 3110 | # coloring or propertyColorScheme. | |
| 3111 | # (some number).color gives a color triple as a point {x y z} | |
| 3112 | # {x y z}.color gives a hexadecimal string [xRRGGBB] | |
| 3113 | # | |
| 3114 | # | |
| 3115 | # select atomno=3;color yellow | |
| 3116 | # x = {atomno=3}.color # gives {255.0, 255.0, 0.0} | |
| 3117 | # x = {atomno=3}.color.color # gives "[xFFFF00]" | |
| 3118 | # | |
| 3119 | # set propertyColorScheme "bwr" | |
| 3120 | # x = {atomno=3}.partialcharge.color | |
| 3121 | # | |
| 3122 | ||
| 3123 | # new feature: color ["schemeName"] RANGE [min] [max] | |
| 3124 | # allows setting of color range and scheme so that color | |
| 3125 | # values can be determined. This would be used for making | |
| 3126 | # a color key using positionable ECHO text boxes: | |
| 3127 | # | |
| 3128 | # color "bwr" absolute -0.1 0.1 | |
| 3129 | # x = (0.01).color # gives the point-color associated with that number | |
| 3130 | # set echo myecho 100 100 # position | |
| 3131 | # echo " " # just some space | |
| 3132 | # color echo @x; background echo @x # color this bar the color of 0.01 | |
| 3133 | # | |
| 3134 | # new feature: show colorscheme "schemeName" | |
| 3135 | # delivers "colorscheme = " followed by a string of color values. | |
| 3136 | # without the scheme name, returns the current colorscheme listing | |
| 3137 | # For example: show colorscheme "low" delivers: | |
| 3138 | # | |
| 3139 | # colorscheme = [xff0000] [xff2000] [xff4000] [xff6000] [xff8000] [xffa000] [xffc000] [xffe000] [xfff000] [xffff00] [xf0f000] | |
| 3140 | # | |
| 3141 | # setting an array variable to the color values: | |
| 3142 | # | |
| 3143 | # list = script("show colorscheme \"low\"")[15][0].split(" ") | |
| 3144 | # | |
| 3145 | # new feature: set userColorScheme [list of color names] | |
| 3146 | # creates a colorscheme referred to as "user" and its reverse, "resu" | |
| 3147 | # based on a list of color values: | |
| 3148 | # | |
| 3149 | # set userColorScheme red green [x00FFFF] blue | |
| 3150 | # color atoms property partialcharge "user" range -1.0 1.0 | |
| 3151 | ||
| 3152 | # ----------------------------------------------------------------------------- | |
| 3153 | ||
| 3154 | #version=11.3.12 | |
| 3155 | ||
| 3156 | # bug fix: zoomTo 100% | |
| 3157 | # bug fix: set language fr needs quotes but should not | |
| 3158 | # bug fix: load multiple files inline causes null pointer exception | |
| 3159 | # | |
| 3160 | # new feature: APPLICATION: File|Export...|Export to Web Page | |
| 3161 | ||
| 3162 | # ----------------------------------------------------------------------------- | |
| 3163 | ||
| 3164 | #version=11.3.11 | |
| 3165 | ||
| 3166 | # bug fix: lcaoCartoon for sp center requires "sp2" not "sp" | |
| 3167 | # bug fix: mo not showing titles | |
| 3168 | # | |
| 3169 | # new feature: lcaoCartoon rotate [x|y|z] degrees create "px" | |
| 3170 | # new feature: adds Jaguar PLT plot file reader for isosurface | |
| 3171 | # isosurface sign red blue "myfile.plt" | |
| 3172 | ||
| 3173 | # ----------------------------------------------------------------------------- | |
| 3174 | ||
| 3175 | #version=11.3.10 | |
| 3176 | ||
| 3177 | # bug fix: script window using swing thread start not from event queue | |
| 3178 | # bug fix: state of multi-polymer protein cannot be restored | |
| 3179 | # bug fix: dots nn% not operational | |
| 3180 | # bug fix: molecular dipole and multiple frames | |
| 3181 | # | |
| 3182 | # new feature: molecular dipole for Gaussian files | |
| 3183 | # | |
| 3184 | # new feature: simple calculation of approximate dipole moment from charge distributions. | |
| 3185 | # dipole molecular # from file value if provided | |
| 3186 | # dipole calculate molecular # from "center of gravity" of charges calculation | |
| 3187 | # | |
| 3188 | # new feature: show frame # based on models in the current frame set, displays information about frames | |
| 3189 | # | |
| 3190 | # new feature: application option for web page export | |
| 3191 | # | |
| 3192 | # new feature: write JPG n "filename" # where n is the quality (<=100) | |
| 3193 | ||
| 3194 | # ----------------------------------------------------------------------------- | |
| 3195 | ||
| 3196 | #version=11.3.9 | |
| 3197 | ||
| 3198 | # bug fix for isosurface mapping of planes by MEP (see 11.3.2) | |
| 3199 | ||
| 3200 | # new feature: symmetryRange: load "someFile" {mmm nnn 1|0} range x.x where x.x is a maximum distance away from closest atom in the base cell | |
| 3201 | # new feature: synchronization of applets using JavaScript | |
| 3202 | # new feature: synchronization of applets using Jmol scripts: | |
| 3203 | # | |
| 3204 | # synchronize .|>|*|appletId[syncId] ON|OFF|SLAVE|command | |
| 3205 | # | |
| 3206 | # The synchronize (sync) command allows two or more applets to be synchronized in | |
| 3207 | # terms of orientation. Move one with the mouse, and the other moves as well. | |
| 3208 | # In addition, the sync command allows ANY command to be sent to one or more | |
| 3209 | # other applets directly, without the intervention of JavaScript. | |
| 3210 | # | |
| 3211 | # Applets are identified by appletId (jmolApplet0, for instance) | |
| 3212 | # along with an optional bracketed sync group identifier -- generally a random | |
| 3213 | # number that identifies the page containing the controlling applet. If the | |
| 3214 | # syncId is not given, then the ID for the page containing the controlling applet | |
| 3215 | # is used. This feature is important for cross-frame synchronization only. | |
| 3216 | # | |
| 3217 | # | |
| 3218 | # . this applet only | |
| 3219 | # > all applets except this one | |
| 3220 | # * all applets | |
| 3221 | # appletId id of a specific applet | |
| 3222 | # [syncId] (optional) a unique string of digits -- brackets included | |
| 3223 | # | |
| 3224 | # ON sync as driver (default) | |
| 3225 | # OFF turn sync off | |
| 3226 | # SLAVE turn sync on, but not as driver | |
| 3227 | # command command to send | |
| 3228 | # | |
| 3229 | # for example: | |
| 3230 | # | |
| 3231 | # sync * # synchronize all applets as drivers | |
| 3232 | # sync jmolApplet1 #syncs this applet with jmolApplet1 both as drivers | |
| 3233 | # sync > "set echo top left;echo OK" # sends OK to top left of all OTHER applets | |
| 3234 | # sync jmolApplet2[254678942] OFF # turns sync off for an applet ON A DIFFERENT PAGE | |
| 3235 | # # or in a different FRAME | |
| 3236 | # sync . OFF # turns sync off for this applet | |
| 3237 | # | |
| 3238 | # new Jmol.js feature: jmolGetSyncId(); jmolSetSyncId(id); | |
| 3239 | # allows control over the sync ID via javascript. jmolSetSyncId(id) | |
| 3240 | # should be called prior to jmolApplet() and should incorporate some sort of | |
| 3241 | # random digits and no space characters. (A number is good.) | |
| 3242 | # This should only be necessary for multi-frame pages. | |
| 3243 | ||
| 3244 | # ----------------------------------------------------------------------------- | |
| 3245 | ||
| 3246 | #version=11.3.8 | |
| 3247 | ||
| 3248 | # bug fix: isosurface color -- not operating for some isosurface types | |
| 3249 | # bug fix: isosurface "xxxx.cube" -- not assigning proper default colors | |
| 3250 | # bug fix: gamess reader MO fix | |
| 3251 | # bug fix: state save of STRUCTURE misplaced | |
| 3252 | ||
| 3253 | # feature: adds adjustable scale for unitcell axes | |
| 3254 | ||
| 3255 | # ----------------------------------------------------------------------------- | |
| 3256 | ||
| 3257 | #version=11.3.7 | |
| 3258 | ||
| 3259 | # bug fix: reading of JVXL files for orbitals loses phase information | |
| 3260 | # bug fix: ACD/Labs nonstandard cml "builtin" property reader | |
| 3261 | # bug fix: isosurface interior cavity was not setting meshdata surfaceSet null | |
| 3262 | # bug fix: select dna can select rna if chain is mixed hybrid dna+rna | |
| 3263 | ||
| 3264 | # ----------------------------------------------------------------------------- | |
| 3265 | ||
| 3266 | #version=11.3.6 | |
| 3267 | ||
| 3268 | # bug fix: inappropriate draw pick spinning for single point | |
| 3269 | # bug fix: dots not available in multimodel mode | |
| 3270 | # bug fix: multiple isosurface cavities incorrect in a multimodel environment | |
| 3271 | # bug fix: isosurface cavity not filled completely | |
| 3272 | # bug fix: nested ifs can cause last endif to throw error | |
| 3273 | # bug fix: compiler bug working with very small real numbers | |
| 3274 | # bug fix: Support for mol2 files with blank line after comments. | |
| 3275 | ||
| 3276 | # ----------------------------------------------------------------------------- | |
| 3277 | ||
| 3278 | #version=11.3.5 | |
| 3279 | ||
| 3280 | # bug fix: ACD/Labs nonstandard cml "builtin" property reader | |
| 3281 | # note that xmlReader (SAX reader) is now set to ignore all DOCTYPE declarations | |
| 3282 | # bug fix: odydata fix for files with \r\n for line ending | |
| 3283 | # bug fix for PDB remediated T/DT difference of C5M/C7 | |
| 3284 | # bug fix: set spin X was case-selective | |
| 3285 | # bug fix: echo text not re-orienting on resize of applet or application | |
| 3286 | # bug fix: multiple isosurface cavities in a multimodel environment | |
| 3287 | # bug fix: missing set picking ident in popup window | |
| 3288 | # bug fix: popup menu set picking label not working | |
| 3289 | ||
| 3290 | # ----------------------------------------------------------------------------- | |
| 3291 | ||
| 3292 | #version=11.3.4 | |
| 3293 | ||
| 3294 | # rough export of VRML using | |
| 3295 | # | |
| 3296 | # write VRML "myfile.wrl" | |
| 3297 | # | |
| 3298 | # includes colored balls and sticks; uncolored isosurfaces | |
| 3299 | ||
| 3300 | # ----------------------------------------------------------------------------- | |
| 3301 | ||
| 3302 | #version=11.3.3 | |
| 3303 | ||
| 3304 | # bug fix pmesh not working | |
| 3305 | # bug fix for state after calculate surface, calculate hbonds, configuration, dynamic variable definition in multimodel environment (ModelSet::addStateScript) | |
| 3306 | ||
| 3307 | # NEW FEATURES from the 2007 Gordon Research Conference on Visualization in Science and Education: | |
| 3308 | # | |
| 3309 | # internal dataFrame concept | |
| 3310 | # | |
| 3311 | # new command: ramachandran | |
| 3312 | # | |
| 3313 | # new command: quaternion [w x y z] [derivative] | |
| 3314 | # | |
| 3315 | # TODO: frame menu | |
| 3316 | # TODO: write VMRL | |
| 3317 | ||
| 3318 | # preliminary Maya export -- sets the stage for any number of export frameworks. | |
| 3319 | ||
| 3320 | # ----------------------------------------------------------------------------- | |
| 3321 | ||
| 3322 | #version=11.3.2 | |
| 3323 | ||
| 3324 | # bug fix: set picking label | |
| 3325 | # bug fix: minus-sign "fix" in 11.3.1 broke all {x -y z} notation | |
| 3326 | # bug fix: state for phased atomic orbitals does not preserve red/blue color | |
| 3327 | # bug fix: mo opaque causing "invalid argument" when no MOs | |
| 3328 | # bug fix: isosurface cavity molecular caused exception | |
| 3329 | # feature: adds isosurface capability to map MO and MEP data onto planes | |
| 3330 | ||
| 3331 | # ----------------------------------------------------------------------------- | |
| 3332 | ||
| 3333 | #version=11.3.1 | |
| 3334 | ||
| 3335 | # bug fix: debugscript on;center 3-5; "-" missing | |
| 3336 | # bug fix: zoomTo (5-7) read as "5 to -7" | |
| 3337 | # bug fix: move with time < 0.03 seconds causes molecule to disappear | |
| 3338 | # bug fix: hover interruption | |
| 3339 | # bug fix: image offsets in creating JPG image if model has been moved by CTRL-ALT-LEFT drag | |
| 3340 | ||
| 3341 | # ----------------------------------------------------------------------------- | |
| 3342 | ||
| 3343 | #version=11.3.0 | |
| 3344 | ||
| 3345 | # perspectiveModel 11 default | |
| 3346 | # bug fix for 3D text echo staying in window | |
| 3347 | # bug fix for draw text+translucency | |
| 3348 | # bug fix for draw text not hovering for points | |
| 3349 | # bug fix for multiple draw objects in show state | |
| 3350 | # bug fix for spin save reversed direction | |
| 3351 | # bug fix for CdkAdapter not having auxiliaryInfo data | |
| 3352 | # | |
| 3353 | # adds the ability to find the coordinate of a specific | |
| 3354 | # draw object vertex using $objName[vertexId] as in | |
| 3355 | # draw p perp plane (atomno=1) (atomno=2) | |
| 3356 | # x = $p[3] | |
| 3357 | # draw pt1 $p[1] | |
| 3358 | ||
| 3359 | ||
| 3360 | # ----------------------------------------------------------------------------- | |
| 3361 | ||
| 3362 | #version=11.1.49 | |
| 3363 | ||
| 3364 | # bug fix for Gaussian file reader fix for very large negative MO coefficients | |
| 3365 | # bug fix for move not releasing isInMotion | |
| 3366 | # bug fix for x = "testing"[0], x = "testing"[-1], "testing".split("t")[0], and "testing".split("t")[-1] | |
| 3367 | # bug fix for select {*}[0], {*}[-1], etc., which now counts from the end back | |
| 3368 | # adds proper indents on debugscript for if/else/endif | |
| 3369 | # allows "jmolscript:" for embedded scripts and callbacks | |
| 3370 | ||
| 3371 | # ----------------------------------------------------------------------------- | |
| 3372 | ||
| 3373 | #version=11.1.48 | |
| 3374 | ||
| 3375 | # bug fix for gamess reader MO fix | |
| 3376 | # bug fix for mopac GRAPHF file fix (resolver thought MOL) | |
| 3377 | # bug fix for lcaocartoon "lp" fix for AX3E and AX2E | |
| 3378 | ||
| 3379 | # ----------------------------------------------------------------------------- | |
| 3380 | ||
| 3381 | #version=11.1.47 | |
| 3382 | ||
| 3383 | # bug fix for compound document reader not reading enough short segment pointers | |
| 3384 | # bug fix for Spartan reader not recognizing 5D orbital problem | |
| 3385 | # bug fix for animation skipping frames | |
| 3386 | ||
| 3387 | # ----------------------------------------------------------------------------- | |
| 3388 | ||
| 3389 | #version=11.1.46 | |
| 3390 | ||
| 3391 | # bug fix for Jvxl.jar standalone application not having complete set of class files (jvxl) | |
| 3392 | # adds inline help support for Jmol application running under Java 6 (Java 1.6.xx) | |
| 3393 | # bug fix for inappropriate pre-JVM12 menu items not disabled | |
| 3394 | ||
| 3395 | # ----------------------------------------------------------------------------- | |
| 3396 | ||
| 3397 | #version=11.1.45 | |
| 3398 | ||
| 3399 | # bug fix for animFrameCallback not indicating animation direction | |
| 3400 | # bug fix for help not working and help URL not displaying (app) | |
| 3401 | # bug fix for app not writing state from File...Export menu (app) | |
| 3402 | # bug fix for retaining the last-saved file type selected for Image export (app) | |
| 3403 | # bug fix for "wait" not recognizing if it is just a syntax check (app) | |
| 3404 | ||
| 3405 | # ----------------------------------------------------------------------------- | |
| 3406 | ||
| 3407 | #version=11.1.44 | |
| 3408 | ||
| 3409 | # bug fix for inability to specify fractional coordinates: adds fx, fy, fz as | |
| 3410 | # select fx < 0.5 and fy < 0.5 and fz < 0.5 | |
| 3411 | # aveFracX = {molecule=1}.fx | |
| 3412 | # bug fix for inability to use x,y,z,fx,fy,fz with cartesian points | |
| 3413 | # bug fix for select BONDS ({...}) not preserved in state | |
| 3414 | # bug fix for geosurface not always restored from saved state | |
| 3415 | # bug fix for strandcount saved explicitly forces bioshape load | |
| 3416 | ||
| 3417 | # ----------------------------------------------------------------------------- | |
| 3418 | ||
| 3419 | #version=11.1.43 | |
| 3420 | ||
| 3421 | # bug fix for labels mysteriously disappearing. Also probably taking up HUGE amounts of hashtable space. | |
| 3422 | # bug fix for hydrogen bond calculation with incomplete nucleic acid definitions. | |
| 3423 | # bug fix for "set picking draw" crashing Jmol | |
| 3424 | # bug fix for strandCount not carrying over to meshRibbon | |
| 3425 | # bug fix for geosurface/dots save/restore state exception | |
| 3426 | # bug fix for save state using "measurements off" instead of "set measurements off" | |
| 3427 | ||
| 3428 | # ----------------------------------------------------------------------------- | |
| 3429 | ||
| 3430 | #version=11.1.42 | |
| 3431 | ||
| 3432 | # bug fix for lack of updating of certain variable predefined expressions | |
| 3433 | # bug fix for smiles nonfunctional | |
| 3434 | ||
| 3435 | # bug fix for load append and structure commands | |
| 3436 | # bug fix for load files losing structure and cartoons | |
| 3437 | # bug fix for multiple frames displayed does not show Select...Elements menu | |
| 3438 | # bug fix for select @x not functioning where x = {atom expression} or x = "atom expression" | |
| 3439 | # bug fix for {atom expression}.ident nonfunctional | |
| 3440 | ||
| 3441 | # code refactoring Frame --> ModelSet and ModelLoader | |
| 3442 | # code refactoring modelframe --> modelset package | |
| 3443 | # code refactoring shapebio --> shapebio + molsetbio packages | |
| 3444 | # code refactoring dissociates Mps.MpsShape from Mps as BioShape | |
| 3445 | # code refactoring removes Mps.Mpsmodel | |
| 3446 | # code refactoring Mps --> BioShapeCollection | |
| 3447 | # code refactoring greatly simplifies BioShapeCollection subclasses | |
| 3448 | ||
| 3449 | # ----------------------------------------------------------------------------- | |
| 3450 | ||
| 3451 | #version=11.1.41 | |
| 3452 | ||
| 3453 | # bug fix for load with explicit spacegroup not respecting normalization choice | |
| 3454 | # bug fix for symop=nijk selecting base atoms when not appropriate | |
| 3455 | # bug fix for select specialposition non-functional | |
| 3456 | # bug fix for adding atoms but mads[] going stale | |
| 3457 | # slight redefinition of "special position" | |
| 3458 | # bug fix for structure loss on load append. (structure is supposed to be recalculated). | |
| 3459 | # adds language switching for Open / Save dialog boxes and full menuing system in Jmol application | |
| 3460 | # adds "structure" command -- structure [helix|sheet|turn|none] (atom expression) | |
| 3461 | # adds "save/restore structure" command | |
| 3462 | ||
| 3463 | # ----------------------------------------------------------------------------- | |
| 3464 | ||
| 3465 | #version=11.1.40 | |
| 3466 | ||
| 3467 | # bug fix for backgroundModel and save state | |
| 3468 | # bug fix for load append with spacegroups causing atoms to be repositioned | |
| 3469 | # bug fix for anim playrev in loop mode causing animation to stall | |
| 3470 | ||
| 3471 | # ----------------------------------------------------------------------------- | |
| 3472 | ||
| 3473 | #version=11.1.39 | |
| 3474 | ||
| 3475 | # several bug fixes: | |
| 3476 | # | |
| 3477 | # bug fix for mo data misreading in smol files | |
| 3478 | # bug fix for lcaoCartoon "s" giving incomplete spheres | |
| 3479 | # bug fix for select symop=3555 not giving proper atoms when load "" {444 666 0} | |
| 3480 | # bug fix for PDB files not supplying information about residues for the popup menu. | |
| 3481 | # bug fix in frame range 1.0 when file 1 has only one model. | |
| 3482 | ||
| 3483 | # ----------------------------------------------------------------------------- | |
| 3484 | ||
| 3485 | #version=11.1.38 | |
| 3486 | ||
| 3487 | # bug fix for opaque triangles missing one pixel on right side when translucent objects are present. | |
| 3488 | # bug fix for label alignments sometimes not being saved properly in the state | |
| 3489 | # bug fix for animFrameCallback giving multiple callbacks -- still there, but identified now | |
| 3490 | # in terms of whether animation is on or not in the 7th parameter being 1 or 0: | |
| 3491 | # | |
| 3492 | # function animFrameCallback(app,frame,fileno,modelno,firstno,lastno,isRunning){...} | |
| 3493 | ||
| 3494 | # ----------------------------------------------------------------------------- | |
| 3495 | ||
| 3496 | #version=11.1.37 | |
| 3497 | ||
| 3498 | # fixes bugs in draw and unicode label state definitions | |
| 3499 | # adds simplistic <sub></sub> <sup></sup> to text, including echo, label, hover, etc. | |
| 3500 | # fixes popup menu to better deal with multiple file context | |
| 3501 | # update of Turkish translation | |
| 3502 | ||
| 3503 | # ----------------------------------------------------------------------------- | |
| 3504 | ||
| 3505 | #version=11.1.36 | |
| 3506 | ||
| 3507 | # build: renames applet files JmolApplet0*.jar and JmolAppletSigned0*.jar | |
| 3508 | # | |
| 3509 | # bug fixes for isosurface in multi-file environment | |
| 3510 | # | |
| 3511 | # bug fix and additional work in relation to translations | |
| 3512 | # | |
| 3513 | # zoomTo (atom expression) 0 | |
| 3514 | # | |
| 3515 | # with options | |
| 3516 | # | |
| 3517 | # zoomTo (atom expression) 0+n | |
| 3518 | # zoomTo (atom expression) 0-n | |
| 3519 | # zoomTo (atom expression) 0*n | |
| 3520 | # zoomTo (atom expression) 0/n | |
| 3521 | # | |
| 3522 | # also | |
| 3523 | # | |
| 3524 | # moveTo timeSec {x y z w} (atom expression) 0 [zoom factor] | |
| 3525 | # and | |
| 3526 | # moveTo timeSec {x y z w} 0 transX transY (atom expression) 0 [zoom factor] | |
| 3527 | # | |
| 3528 | # where [zoom factor] is x, where x > 0 | |
| 3529 | # or | |
| 3530 | # [0] [[+ | - | * | /] x] | |
| 3531 | # | |
| 3532 | # | |
| 3533 | # app fix for Edit...preferences not properly refreshing for axes and boundbox | |
| 3534 | ||
| 3535 | # ----------------------------------------------------------------------------- | |
| 3536 | ||
| 3537 | #version=11.1.35 | |
| 3538 | ||
| 3539 | # fix for x = {...}.resno and {...}.groupID | |
| 3540 | # fix for select resno=-1 | |
| 3541 | # first version of pt_BR translation | |
| 3542 | ||
| 3543 | # ----------------------------------------------------------------------------- | |
| 3544 | ||
| 3545 | #version=11.1.34 | |
| 3546 | ||
| 3547 | # language submenu | |
| 3548 | ||
| 3549 | # ----------------------------------------------------------------------------- | |
| 3550 | ||
| 3551 | #version=11.1.33 | |
| 3552 | ||
| 3553 | # bug fixes -- draw state, menu not updating, language submenu | |
| 3554 | ||
| 3555 | # ----------------------------------------------------------------------------- | |
| 3556 | ||
| 3557 | #version=11.1.32 | |
| 3558 | ||
| 3559 | # adds capability to define a property for selected atoms: | |
| 3560 | # | |
| 3561 | # select xxx | |
| 3562 | # property_x = n.m | |
| 3563 | ||
| 3564 | # ----------------------------------------------------------------------------- | |
| 3565 | ||
| 3566 | #version=11.1.31 | |
| 3567 | ||
| 3568 | # adds capability to read data from selected fields (white-space delimited columns) in a file | |
| 3569 | # | |
| 3570 | # propertyDataField = 0 # no fields -- just read tokens | |
| 3571 | # propertyDataField = 2 # data are in field 2 (second from the left) | |
| 3572 | # propertyAtomNumberField = 1 # data must match atomNo in field 1 and will be in | |
| 3573 | # the field specified by propertyDataField | |
| 3574 | ||
| 3575 | # ----------------------------------------------------------------------------- | |
| 3576 | ||
| 3577 | #version=11.1.30 | |
| 3578 | ||
| 3579 | # full support for switching languages, including a new "language" menu item | |
| 3580 | # | |
| 3581 | # Jmol.js: | |
| 3582 | # | |
| 3583 | # jmolSetCallback("language", "de") | |
| 3584 | # | |
| 3585 | # Jmol scripting: | |
| 3586 | # | |
| 3587 | # language = "de" | |
| 3588 | # | |
| 3589 | # Menu: | |
| 3590 | # | |
| 3591 | # new language submenu with checkboxes. | |
| 3592 | # | |
| 3593 | # allows for efficient specific file reader options for the applet (particularly) | |
| 3594 | # | |
| 3595 | # adds _spinning variable | |
| 3596 | # | |
| 3597 | # adds LOAD xxx::myfile xxx indicating file type xyz, mol, etc. | |
| 3598 | # | |
| 3599 | # not important generally. | |
| 3600 | # | |
| 3601 | # adds PQR reader option, at least for PDB2PQR generated output | |
| 3602 | # | |
| 3603 | # better spin control during zoomTo and moveTo | |
| 3604 | # spinning now detects that a zoomTo or moveTo operation is occurring | |
| 3605 | # or the user is manipulating the model with the mouse, and pauses 1 second | |
| 3606 | # for that operation to complete before resuming spinning | |
| 3607 | # | |
| 3608 | # hover now is turned off during spinning or user manipulation of the model | |
| 3609 | # | |
| 3610 | # zoomTo and moveTo the same location changed to no time delay | |
| 3611 | ||
| 3612 | # ----------------------------------------------------------------------------- | |
| 3613 | ||
| 3614 | #version=11.1.29 | |
| 3615 | ||
| 3616 | # code: totally reorganized isosurface code; new org/jmol/jvxl packages | |
| 3617 | # | |
| 3618 | # adds (1) isosurface functionxy "file:data.dat" ... | |
| 3619 | # adds (2) isosurface functionxy "functionName" {x0 y0 z0} {-ni ...} ... | |
| 3620 | # adds (3) isosurface functionxy "functionName" {x0 y0 z0} {-ni ...}{-nj ...} ... | |
| 3621 | # | |
| 3622 | # (1) "file:" allows reading of xy data from files for graphing f(x,y) | |
| 3623 | # (2) ni<0 indicates JavaScript functionName will return a single string that | |
| 3624 | # should be parsed for numeric data. | |
| 3625 | # (3) ni<0, nj<0 indicates that JavaScript will fill the fourth parameter | |
| 3626 | # of the function with an array of f[nX][nY] data values: | |
| 3627 | # | |
| 3628 | # Jmol: | |
| 3629 | # | |
| 3630 | # isosurface s1 functionXY "xyData" {-2 -2 -2} {21 0.1 0 0} {21 0 0.1 0} {21 0 0 0.1} | |
| 3631 | # | |
| 3632 | # JavaScript: (slow) | |
| 3633 | # | |
| 3634 | # function xyData(app, x, y) { | |
| 3635 | # return func(x, y) | |
| 3636 | # } | |
| 3637 | # | |
| 3638 | # Jmol: | |
| 3639 | # | |
| 3640 | # isosurface s2 functionXY "xyDataAsString" {-2 -2 -2} {-21 0.1 0 0} {21 0 0.1 0} {21 0 0 0.1} | |
| 3641 | # | |
| 3642 | # JavaScript: (much faster) | |
| 3643 | # | |
| 3644 | # function xyDataAsString(app, nX, nY) { | |
| 3645 | # var s | |
| 3646 | # for (var i = 0; i < nX; i++) | |
| 3647 | # for (var j = 0; j < nY; j++) | |
| 3648 | # s += "x_"+i+"\ty_"+j+"\t"+func(i,j)+"\n" | |
| 3649 | # | |
| 3650 | # //non-numeric formatting allowed but not necessary | |
| 3651 | # | |
| 3652 | # return s | |
| 3653 | # } | |
| 3654 | # | |
| 3655 | # Jmol: | |
| 3656 | # | |
| 3657 | # isosurface s3 functionXY "xyDataAsArray" {-2 -2 -2} {-21 0.1 0 0} {-21 0 0.1 0} {21 0 0 0.1} | |
| 3658 | # | |
| 3659 | # JavaScript: (very fast) | |
| 3660 | # | |
| 3661 | # function xyDataAsArray(app, nX, nY, fxy) { | |
| 3662 | # for (var i = 0; i < nX; i++) | |
| 3663 | # for (var j = 0; j < nY; j++) | |
| 3664 | # fxy[i][j] = func(i,j) | |
| 3665 | # } | |
| 3666 | # | |
| 3667 | # (2) and (3) are very fast; (1) is the original method, but it is slow. | |
| 3668 | # | |
| 3669 | # MAYSCRIPT expanded | |
| 3670 | # | |
| 3671 | # for the Wiki or any application where absolutely no JavaScript | |
| 3672 | # is to be allowed, simply remove the MAYSCRIPT parameter, which | |
| 3673 | # now covers all aspects of JavaScript interaction from within Jmol | |
| 3674 | # | |
| 3675 | # | |
| 3676 | # adds applySymmetryToBonds (default: FALSE) | |
| 3677 | # | |
| 3678 | # applySymmetryToBonds | |
| 3679 | # | |
| 3680 | # When set TRUE, this flag instructs Jmol when applying symmetry | |
| 3681 | # to atoms, as in "load xxx.cif {1 1 1}", to also apply symmetry | |
| 3682 | # to the bonds indicated in the file. The flag is useful when | |
| 3683 | # normal Jmol autobonding would not properly connect atoms, but | |
| 3684 | # the model is "molecular" -- the base atom coordinates are correct | |
| 3685 | # for whole molecules. The flag should NOT be used in cases where | |
| 3686 | # the application of symmetry operations creates new bonds that | |
| 3687 | # were not present in the original set, as for quartz.cif, where | |
| 3688 | # there is only one bond initially, and after applying symmetry | |
| 3689 | # new bonds are created that are between atoms that were created | |
| 3690 | # using two different symmetry operations. | |
| 3691 | # | |
| 3692 | # adds isosurface HOMO/LUMO [+/- n] | |
| 3693 | # | |
| 3694 | # better isosurface plane rendering, especially in regard to meshes | |
| 3695 | # bug fix in isosurface contour -n going WAY back to before 10.9.60 | |
| 3696 | # refactoring of all isosurface-related classes | |
| 3697 | # support for Spartan MO HOMO | |
| 3698 | # | |
| 3699 | # adds isosurface POCKET [cavity] sasurface | |
| 3700 | # adds isosurface INTERIOR [cavity] sasurface | |
| 3701 | # | |
| 3702 | # adds load TRAJECTORY -- for a single file with multiple models all with | |
| 3703 | # the same number of atoms. Atom locations can also be updated on the | |
| 3704 | # fly using the data statement. | |
| 3705 | # | |
| 3706 | # adds TRAJECTORY n command -- like FRAME or MODEL, but never more | |
| 3707 | # than one model at a time displayed, because there is only one set | |
| 3708 | # of atoms. | |
| 3709 | # | |
| 3710 | # adds script: option for callbacks set from within Jmol. That is, callbacks | |
| 3711 | # can either be to host page JavaScript functions or to Jmol scripts. This | |
| 3712 | # will allow interactive sessions without external JavaScript. | |
| 3713 | # | |
| 3714 | # set pickcallback "script: script doCallback.spt" | |
| 3715 | # | |
| 3716 | # adds resizeCallback because certain positioning of echos and sizing of the | |
| 3717 | # structure may require method intervention after the resizing | |
| 3718 | # | |
| 3719 | # adds translucency for echo and hover, both text and backgrounds | |
| 3720 | # | |
| 3721 | # adds echo script to defined state | |
| 3722 | # | |
| 3723 | # adds hourglass cursor during MO/Isosurface operations | |
| 3724 | # | |
| 3725 | # fixes inoperative "set pickingstyle measures on" | |
| 3726 | ||
| 3727 | # ----------------------------------------------------------------------------- | |
| 3728 | ||
| 3729 | #version=11.1.28 | |
| 3730 | ||
| 3731 | # adds | |
| 3732 | # | |
| 3733 | # a = script("some script command") | |
| 3734 | # a = javascript("some javascript") | |
| 3735 | # | |
| 3736 | # putting output into a from commands such as "show" or "getProperty", for instance. | |
| 3737 | # | |
| 3738 | # reinstates tempManager properly. | |
| 3739 | # | |
| 3740 | # adds support for CAChe CSF files with MOPAC (AM1, PM3, etc.), | |
| 3741 | # Density Functional, and Extended Huckel Gaussian/Slater-based molecular orbitals. | |
| 3742 | # | |
| 3743 | # CHANGES DEFAULT RENDERING FOR MOLECULAR ORBITALS TO: MESH NOFILL FRONTONLY | |
| 3744 | # | |
| 3745 | # adds MOPAC 2007 graphf output reader (gpt2 files, MOPAC molecular orbitals) | |
| 3746 | # based on the VERY latest version (not released yet), which includes | |
| 3747 | # "MOPAC-Graphical data" on the first line, character index 6. | |
| 3748 | # | |
| 3749 | # adds | |
| 3750 | # | |
| 3751 | # mo HOMO [+/- n] | |
| 3752 | # mo LUMO [+/- n] | |
| 3753 | # | |
| 3754 | # fixes bugs found by FindBugs: | |
| 3755 | # | |
| 3756 | # labels: default z setting for labels (set labelFront, set labelGroup, set labelAtom) | |
| 3757 | # was not being recorded properly | |
| 3758 | # move: with slab or zoom was doing integer math | |
| 3759 | # GhemicalMMReader -- was incorrectly assigning aromatic to bond type 4 via fall-through of switch | |
| 3760 | # | |
| 3761 | # adds xodydata reading of "boundary" as unitcell | |
| 3762 | # enhances default axis rendering for axes unitcell | |
| 3763 | # | |
| 3764 | # adds expanded isosurface-related commands: | |
| 3765 | # | |
| 3766 | # draw list | |
| 3767 | # isosurface list | |
| 3768 | # lcaocartoon list | |
| 3769 | # (mo list) -- not particularly useful | |
| 3770 | # pmesh list | |
| 3771 | # | |
| 3772 | # Listing gives id, number of vertices, number of polygons, visibility, | |
| 3773 | # and title (usually the command that was given that created this isosurface) | |
| 3774 | # | |
| 3775 | # CHANGED BEHAVIOR FOR ISOSURFACE COMMAND WITHOUT ID INDICATED: | |
| 3776 | # | |
| 3777 | # Now if no ID is indicated, the previous ID is used for all commands | |
| 3778 | # EXCEPT "isosurface delete", which deletes all isosurfaces. | |
| 3779 | # | |
| 3780 | # This is a change from Jmol 10.2 and 11.0, where if you leave | |
| 3781 | # off the ID, a new isosurface is created. | |
| 3782 | # | |
| 3783 | # This was a needed change to prevent unwanted multiple isosurfaces. | |
| 3784 | # | |
| 3785 | # CHANGED BEHAVIOR FOR ISOSURFACE DEFAULT COLOR | |
| 3786 | # | |
| 3787 | # The default isosurface color no longer changes shade among 5 possible shades. | |
| 3788 | # That was necessary only because it was easy to mistakenly make multiple | |
| 3789 | # isosurfaces that otherwise would look the same. | |
| 3790 | ||
| 3791 | # ----------------------------------------------------------------------------- | |
| 3792 | ||
| 3793 | #version=11.1.27 | |
| 3794 | ||
| 3795 | # fixes two state bugs: | |
| 3796 | # 1) dots/geosurface not being saved properly in state | |
| 3797 | # 2) animation parameters not being saved properly in state | |
| 3798 | ||
| 3799 | # ----------------------------------------------------------------------------- | |
| 3800 | ||
| 3801 | #version=11.1.26 | |
| 3802 | ||
| 3803 | # fixes two nasty bugs relating to isosurfaces and JVXL files. | |
| 3804 | # -- JVXL files created from molecular orbitals will show up with no color | |
| 3805 | # in 11.1.0 - 11.1.25 because of a missing number in the definition line :( | |
| 3806 | # -- JVXL files created from molecular orbitals will show unwanted cross-over | |
| 3807 | # surfaces from + to -. | |
| 3808 | ||
| 3809 | # ----------------------------------------------------------------------------- | |
| 3810 | ||
| 3811 | #version=11.1.25 | |
| 3812 | ||
| 3813 | # --fully dissociates geosurface from dots; | |
| 3814 | # --allows coloring and transparency of geosurface | |
| 3815 | # similarly to the way stars are colored | |
| 3816 | ||
| 3817 | # ----------------------------------------------------------------------------- | |
| 3818 | ||
| 3819 | #version=11.1.24 | |
| 3820 | ||
| 3821 | # refactored Geodesic3D, Dots, DotsRenderer | |
| 3822 | # independent dots/geosurface | |
| 3823 | # | |
| 3824 | # isosurface CAVITY | |
| 3825 | ||
| 3826 | # ----------------------------------------------------------------------------- | |
| 3827 | ||
| 3828 | #version=11.1.23 | |
| 3829 | ||
| 3830 | # fixes a number of bugs, some critical | |
| 3831 | # | |
| 3832 | # adds isosurface CAVITY x.xx -- a new way to depict the cavities of | |
| 3833 | # a molecule in terms of color. | |
| 3834 | ||
| 3835 | # ----------------------------------------------------------------------------- | |
| 3836 | ||
| 3837 | #version=11.1.21/22 | |
| 3838 | ||
| 3839 | # adds | |
| 3840 | # | |
| 3841 | # load file "=xxxx" and set loadFormat "http://....../%FILE..... | |
| 3842 | # load files ..... # just a cleaner version of loading multiple files. | |
| 3843 | # load append ..... # APPENDS the file(s) or model(s) as new frames onto the current set. | |
| 3844 | # data append ..... # same thing, but inline | |
| 3845 | # | |
| 3846 | # isosurface MODEL n | |
| 3847 | # pmesh MODEL n | |
| 3848 | # isosurface within x.x (what) | |
| 3849 | # | |
| 3850 | # Introduces "real" color translucency | |
| 3851 | # | |
| 3852 | # color xxxx translucent N | |
| 3853 | # | |
| 3854 | # where N is -1 to 9. | |
| 3855 | # | |
| 3856 | # OR OR | |
| 3857 | # translucent -1 same as Jmol 10.2 | |
| 3858 | # translucent 0.0 opaque | |
| 3859 | # through | |
| 3860 | # translucent 1.0 transparent (invisible) | |
| 3861 | # | |
| 3862 | # translucent 2 0.125 32 1/8 translucency (slightly translucent) | |
| 3863 | # translucent 3 0.25 64 2/8 translucency | |
| 3864 | # translucent 4 0.375 96 3/8 translucency | |
| 3865 | # translucent 5 0.5 128 4/8 translucency (default) | |
| 3866 | # translucent 6 0.625 160 5/8 translucency | |
| 3867 | # translucent 7 0.75 192 6/8 translucency | |
| 3868 | # translucent 8 0.825 224 7/8 translucency (very sheer) | |
| 3869 | # translucent 9 1.00 255 8/8 transparent (invisible) | |
| 3870 | ||
| 3871 | # ----------------------------------------------------------------------------- | |
| 3872 | ||
| 3873 | #version=11.1.20 | |
| 3874 | ||
| 3875 | # cleans up axes/boundbox/unitcell business | |
| 3876 | # | |
| 3877 | # allows for individually colored axes: | |
| 3878 | # | |
| 3879 | # color axis1 ... | |
| 3880 | # color axis2 ... | |
| 3881 | # color axis3 ... | |
| 3882 | # color axes ... (of course) | |
| 3883 | # | |
| 3884 | # and these objects are considered more like background -- | |
| 3885 | # colors and sizes persist past file load | |
| 3886 | # | |
| 3887 | # to turn on and off without messing with size, just use | |
| 3888 | # | |
| 3889 | # showAxes = true | |
| 3890 | # showBoundBox = true | |
| 3891 | # | |
| 3892 | # etc. | |
| 3893 | ||
| 3894 | # ----------------------------------------------------------------------------- | |
| 3895 | ||
| 3896 | #version=11.1.19 | |
| 3897 | ||
| 3898 | # allows comparison of user-defined atom properties in SELECT: | |
| 3899 | # | |
| 3900 | # select property_myprop < 1e-5; | |
| 3901 | # | |
| 3902 | # and | |
| 3903 | # | |
| 3904 | # x = {carbon}[5].property_test | |
| 3905 | # x = {carbon}.property_test.min | |
| 3906 | # x = {carbon}.property_test.max | |
| 3907 | # | |
| 3908 | # etc. | |
| 3909 | # | |
| 3910 | # This is it! :) | |
| 3911 | ||
| 3912 | # ----------------------------------------------------------------------------- | |
| 3913 | ||
| 3914 | #version=11.1.18 | |
| 3915 | ||
| 3916 | # introduces user-definable atom properties that can be used | |
| 3917 | # to color isosurfaces: | |
| 3918 | # | |
| 3919 | # x = load("file.dat"); | |
| 3920 | # isosurface variable x # simple 100% vdw radius mapping | |
| 3921 | # | |
| 3922 | # select 1.3 | |
| 3923 | # data "property_myprop @x" | |
| 3924 | # isosurface property_myprop | |
| 3925 | # | |
| 3926 | # allows isosurface mapping of general atom properties: | |
| 3927 | # | |
| 3928 | # isosurface sasurface colorscheme bwr map property temperature | |
| 3929 | # | |
| 3930 | # adds "bwr" colorscheme as opposed to "rwb", which I think is backward. | |
| 3931 | # | |
| 3932 | # isosurface -- now supports APBS ( ) | |
| 3933 | # molecular electrostatic potential output files | |
| 3934 | # | |
| 3935 | # write -- modified to allow unquoted filename in | |
| 3936 | # write isosurface file.name | |
| 3937 | # | |
| 3938 | # jvxl 1.0 -- adds ANGSTROMS flag on line with # of atoms (line 3) | |
| 3939 | ||
| 3940 | # ----------------------------------------------------------------------------- | |
| 3941 | ||
| 3942 | #version=11.1.17 | |
| 3943 | ||
| 3944 | # deprecation of SET | |
| 3945 | # ------------------ | |
| 3946 | # | |
| 3947 | # The "SET" command is no longer necessary. Anything that could have | |
| 3948 | # been set using "SET x .... " can now be set using | |
| 3949 | # | |
| 3950 | # x = .... | |
| 3951 | # | |
| 3952 | # This allows for a much cleaner interface because we simply make | |
| 3953 | # settings in a normal sort of way: | |
| 3954 | # | |
| 3955 | # axes on | |
| 3956 | # axes = molecular | |
| 3957 | # | |
| 3958 | # measures = angstroms | |
| 3959 | # | |
| 3960 | # It will take a bit more to make it all consistent, but the idea | |
| 3961 | # is that there are then some special reserved variables that | |
| 3962 | # mean something special when set, like "bondmode" | |
| 3963 | # | |
| 3964 | # This build allows for the applet to be "bare-bones" -- only the | |
| 3965 | # essential classes included in the Jar file; others never included | |
| 3966 | # or possibly in accompanying jar files, such as, perhaps, JmolPopupMenu.jar, | |
| 3967 | # JmolNavigation.jar, JmolBio.jar, Jm olSurface.jar, JmolXtal.jar, etc. | |
| 3968 | # | |
| 3969 | # Then a developer can slim down the download. The minimum is 697K, | |
| 3970 | # about 58% of the full package. All that gets you is atoms, bonds, | |
| 3971 | # and measures. | |
| 3972 | ||
| 3973 | # ----------------------------------------------------------------------------- | |
| 3974 | ||
| 3975 | #version=11.1.16: | |
| 3976 | ||
| 3977 | # First incompatibility found: | |
| 3978 | # | |
| 3979 | # set echo myecho (atomno=3) or (atomno=5) | |
| 3980 | # 1) adds two new modifiers: | |
| 3981 | # .min | |
| 3982 | # .max | |
| 3983 | # | |
| 3984 | # as in: | |
| 3985 | # | |
| 3986 | # x = {*}.bonds.length.max #the longest bond length | |
| 3987 | # x = {*}.atoms.max #the last atom | |
| 3988 | # | |
| 3989 | # 2) extends find() to sets of lines. For example: | |
| 3990 | # | |
| 3991 | # longLine={*}.bonds.label("%=, %LENGTH").lines.find({*}.bonds.length.max) | |
| 3992 | # message @longLine | |
| 3993 | # longest = longLine%(longLine.find(",")-1) | |
| 3994 | # b = {*}.bonds[longest] | |
| 3995 | # select b_set;color bonds yellow | |
| 3996 | # | |
| 3997 | # NOTE: _set removed in 11.3.41: | |
| 3998 | # select @b;color bonds yellow | |
| 3999 | # | |
| 4000 | # ----------------------------------------------------------------------------- | |
| 4001 | ||
| 4002 | #version=11.1.15: | |
| 4003 | ||
| 4004 | # APPLICATION: adds undo/redo to a fixed depth of 50 commands | |
| 4005 | # | |
| 4006 | # TYPE CONVERSION | |
| 4007 | # | |
| 4008 | # We have eight different variable types now: | |
| 4009 | # boolean True/False | |
| 4010 | # integer 0, 1, 2, .... | |
| 4011 | # decimal 3.5, 3.25E-3 | |
| 4012 | # string "test" "3.5" | |
| 4013 | # point {2.3 3.4 5.6} {0 1/2 1} | |
| 4014 | # plane {0 1 1 0} | |
| 4015 | # atomset {oxygen} | |
| 4016 | # bondset {oxygen}.bonds | |
| 4017 | ||
| 4018 | # plane and bondset are new; arithmetic operations are not fully developed. | |
| 4019 | ||
| 4020 | # These can be mixed and matched to good effect. Certain relatively | |
| 4021 | # intuitive rules apply. Usually the operand on the left sets | |
| 4022 | # the overall type, allowing for easy type conversion depending upon | |
| 4023 | # operand order: | |
| 4024 | # int + float: | |
| 4025 | # 0 + 3.6 ==> 3 (int on left rounds float on right) | |
| 4026 | # 3.6 + 0 ==> 3.6 (float on left sets result) | |
| 4027 | # | |
| 4028 | # int/float + string: | |
| 4029 | # 0.0 + "3.5" ==> 3.5 (string converted to float) | |
| 4030 | # 0 + "3.5" ==> 3 (string converted to float, then int) | |
| 4031 | # "3.5" + 0 ==> "3.50" (integer converted to string) | |
| 4032 | # "3.5" + 0.0 ==> "3.50.0" (float converted to string) | |
| 4033 | # | |
| 4034 | # 1.0 + {carbon}.xyz ==> 1 + distance from {0 0 0} to {carbon} center | |
| 4035 | # {carbon}.xyz + 1 ==> {carbon} center point offset by {1 1 1} | |
| 4036 | # | |
| 4037 | # x = {carbon}.xyz * {1 0 0} ==> (dot product) | |
| 4038 | # | |
| 4039 | # Now x is the average x coordinate of carbon | |
| 4040 | # | |
| 4041 | # Boolean expressions are a bit different in that the operators | |
| 4042 | # AND, OR, XOR, and NOT all require conversion to boolean UNLESS both | |
| 4043 | # operands are atom expressions, in which case these operate directly on the | |
| 4044 | # atom sets and return a new atom set, just like in SELECT. | |
| 4045 | # | |
| 4046 | # 3 and 0.5 ==> TRUE (both are nonzero) | |
| 4047 | # false OR 2.0 ==> true (2.0 is not 0, so it is TRUE) | |
| 4048 | # {oxygen} and {molecule=1} ==> all oxygen atoms in the first molecule | |
| 4049 | # | |
| 4050 | # x = ({oxygen} and {molecule=1}).xyz | |
| 4051 | # | |
| 4052 | # x is now the center point of all oxygen atoms in the first molecule | |
| 4053 | # | |
| 4054 | # In standard math, boolean TRUE evaluates to 1.0; FALSE evaluates to 0.0 | |
| 4055 | # | |
| 4056 | # true + 2.0 ==> 3.0 ("TRUE" evaluates to 1.0 in math operations) | |
| 4057 | # 2 + true ==> 3 ("TRUE" evaluates to 1.0 and is then turned into an integer) | |
| 4058 | # | |
| 4059 | # | |
| 4060 | # ATOM EXPRESSION AUTOMATIC DEFINE | |
| 4061 | # | |
| 4062 | # When you set a variable to a value, and that value is a point, plane, or atom expression, | |
| 4063 | # then Jmol automatically registers the result as follows: | |
| 4064 | # | |
| 4065 | # points: | |
| 4066 | # x = "{x y z}" | |
| 4067 | # | |
| 4068 | # planes: | |
| 4069 | # x = "{x y z w}" | |
| 4070 | # | |
| 4071 | # atom expressions: | |
| 4072 | # x = n | |
| 4073 | # x_set = "({i j k ...})" | |
| 4074 | # | |
| 4075 | # NOTE: "set x" removed in 11.3.40: | |
| 4076 | # NOTE: _set removed in 11.3.41: | |
| 4077 | # | |
| 4078 | # x = {oxygen}.xyz | |
| 4079 | # y = {carbon}.xyz | |
| 4080 | # draw @x | |
| 4081 | # draw @y | |
| 4082 | # draw line1 @x @y | |
| 4083 | # | |
| 4084 | # and | |
| 4085 | # | |
| 4086 | # x = {carbon}[3][5] | |
| 4087 | # select @x | |
| 4088 | # color green | |
| 4089 | ||
| 4090 | # x = {carbon}[3][5] | |
| 4091 | # select @x | |
| 4092 | # color green | |
| 4093 | ||
| 4094 | # | |
| 4095 | # x = {carbon or oxygen}.bonds | |
| 4096 | # select BONDS @x | |
| 4097 | # color bonds green | |
| 4098 | ||
| 4099 | # | |
| 4100 | # DATA() function and variable option for DATA command | |
| 4101 | # | |
| 4102 | # x = data({atomno < 10},"xyz") | |
| 4103 | # x = data({atomno < 10},"mol") | |
| 4104 | # x = data({atomno < 10},"pdb") | |
| 4105 | # | |
| 4106 | # data "model @x" | |
| 4107 | # | |
| 4108 | # write data t.xyz | |
| 4109 | # write data t.mol | |
| 4110 | # write data t.pdb | |
| 4111 | # | |
| 4112 | # | |
| 4113 | # Better BITSET implementation | |
| 4114 | # | |
| 4115 | # CHANGE: default string value for a bitset is now the ({n:m}) | |
| 4116 | # string format, which can be used in numerous commands. | |
| 4117 | # | |
| 4118 | # To get the count within a string context, just use .size: | |
| 4119 | # | |
| 4120 | # x = "number selected is " + {selected}.size | |
| 4121 | # | |
| 4122 | # or force integer math: | |
| 4123 | # | |
| 4124 | # x = "number selected is " + (0 + {selected}) | |
| 4125 | # | |
| 4126 | # merges math functions within(), connected(), substructure() into molecular math | |
| 4127 | # | |
| 4128 | # adds connected() both for finding atoms and for identifying bonds: | |
| 4129 | # xAtoms = connected(3, {carbon}) | |
| 4130 | # xBonds = connected(1.3,2.5,"single", {carbon} {oxygen}) | |
| 4131 | # | |
| 4132 | # adds | |
| 4133 | # x.atoms | |
| 4134 | # to go along with x.bonds | |
| 4135 | # | |
| 4136 | # adds distance({carbon},{oxygen}) | |
| 4137 | # adds angle({carbon}[4],{oxygen}[3], {nitrogen}[2]) | |
| 4138 | # | |
| 4139 | # angle function accepts from three or four | |
| 4140 | # atom expressions or XYZ coordinates and returns a decimal number for | |
| 4141 | # the distance, angle, or dihedral relating these points. | |
| 4142 | # When more than one atom is involved, average positions are used. | |
| 4143 | # | |
| 4144 | # Note that when more than one atom is involved in a set, | |
| 4145 | # the following are different: | |
| 4146 | # | |
| 4147 | # x1 = {molecule=1}.distance{molecule=2} | |
| 4148 | # x2 = {molecule=1}.xyz - {molecule=2}.xyz | |
| 4149 | # | |
| 4150 | # x1 is a NUMBER that is the "average distance measured | |
| 4151 | # from each molecule 1 atom to the average molecule 2 position" | |
| 4152 | # x2 is a point representing the VECTOR from the "average position of molecule 2" | |
| 4153 | # to the "average position of molecule 1" | |
| 4154 | # | |
| 4155 | # The following are all equivalent: | |
| 4156 | # | |
| 4157 | # x3 = {molecule=1}.xyz.distance{molecule=2} | |
| 4158 | # x4 = 0.0 + ({molecule=1}.xyz - {molecule=2}.xyz) | |
| 4159 | # x5 = ({molecule=1}.xyz - {molecule=2}.xyz).distance{0 0 0} | |
| 4160 | # x6 = distance({molecule=1} {molecule=2}) | |
| 4161 | # | |
| 4162 | # They are all the distance from the center of molecule 1 | |
| 4163 | # to the center of molecule 2 | |
| 4164 | # | |
| 4165 | # | |
| 4166 | # x = load("filename") | |
| 4167 | # | |
| 4168 | # The string data in the file are loaded into the string. | |
| 4169 | # If the file does not exist, then the string contains the error message. | |
| 4170 | # | |
| 4171 | # | |
| 4172 | # Implements ({i j:k m n}) bitset option across all commands | |
| 4173 | # | |
| 4174 | # RESET varName | |
| 4175 | # | |
| 4176 | # reset varName # clears that variable definition | |
| 4177 | # | |
| 4178 | # | |
| 4179 | # "UNSPECIFIED" and "QUADRUPLE" BOND TYPES | |
| 4180 | # | |
| 4181 | # An additional bond type is now avaiable: "UNSPECIFIED". | |
| 4182 | # This shows up in the MOL2 reader and may be selected for and modified using, for example: | |
| 4183 | # | |
| 4184 | # select connected(unspecified) | |
| 4185 | # color bonds red | |
| 4186 | # | |
| 4187 | # or | |
| 4188 | # | |
| 4189 | # select connected(unspecified) | |
| 4190 | # connect (selected) single modify | |
| 4191 | # | |
| 4192 | # In addition, we now can depict quadruple bonds. | |
| 4193 | ||
| 4194 | # ----------------------------------------------------------------------------- | |
| 4195 | ||
| 4196 | #version=11.1.14: | |
| 4197 | ||
| 4198 | # DYNAMIC MEASUREMENTS | |
| 4199 | # | |
| 4200 | # Now that we can move atoms so easily, we don't want those measurements getting stale. | |
| 4201 | # | |
| 4202 | # set dynamicMeasurements | |
| 4203 | # | |
| 4204 | # allows measurements to be recalculated on the fly. | |
| 4205 | # | |
| 4206 | # | |
| 4207 | # MEASUREMENT FORMAT STRINGS | |
| 4208 | # | |
| 4209 | # Measurement format strings can be set using | |
| 4210 | # | |
| 4211 | # measure "format string..." | |
| 4212 | # | |
| 4213 | # where the format string may have the following keys: | |
| 4214 | # | |
| 4215 | # %= 1-based index | |
| 4216 | # %VALUE the value of the measurement | |
| 4217 | # %UNITS the units for the measurement | |
| 4218 | # %x1 atom property "x" for atom 1 | |
| 4219 | # %x2 atom property "x" for atom 2 | |
| 4220 | # %x3 atom property "x" for atom 3 | |
| 4221 | # %x4 atom property "x" for atom 4 | |
| 4222 | # | |
| 4223 | # for example: | |
| 4224 | # | |
| 4225 | # measure "%a1 -- %VALUE %UNITS --- %a2" | |
| 4226 | # | |
| 4227 | # | |
| 4228 | # MATH OPERATOR PRECEDENCE AND PARENTHESES | |
| 4229 | # | |
| 4230 | # Jmol 11.1.14 supports full standard operator precedence and parentheses | |
| 4231 | # in IF, SET, and %{} expressions | |
| 4232 | # | |
| 4233 | # degUnsat = ({carbon} * 2 + {nitrogen} + 2 - {hydrogen}) / 2 | |
| 4234 | # | |
| 4235 | # | |
| 4236 | # BRACES INDICATE ATOM EXPRESSIONS | |
| 4237 | # | |
| 4238 | # Use {} in IF, SET and %{} for designating atom expressions. | |
| 4239 | # We are still using () for "embedded expressions" in all other commands. | |
| 4240 | # | |
| 4241 | # nOxygen = {oxygen} | |
| 4242 | # xOxygen = {oxygen}.x | |
| 4243 | # ptOxygen = {oxygen.xyz} | |
| 4244 | # | |
| 4245 | # a = {oxygen}.temperature | |
| 4246 | # message %{{carbon}.x} | |
| 4247 | # if {O22}.bondCount > 2;goto ... | |
| 4248 | # | |
| 4249 | # but | |
| 4250 | # | |
| 4251 | # draw line1 (atomno=2) (atomno=3) | |
| 4252 | # | |
| 4253 | # | |
| 4254 | # ATOM EXPRESSION ITEM SELECTOR [n] | |
| 4255 | # | |
| 4256 | # In SET, IF, and %{ } in MESSAGE and ECHO you can now specify a subset of the | |
| 4257 | # atom expression. | |
| 4258 | # | |
| 4259 | # x = {carbon}[3] # the third carbon atom | |
| 4260 | # x = {carbon}[3][5] # the third through fifth carbon atoms | |
| 4261 | # x = {carbon}[3][0] # the third through last carbon atoms | |
| 4262 | # | |
| 4263 | # This also works in standard select expressions, but using () instead: | |
| 4264 | # | |
| 4265 | # select (carbon)[3] # the third carbon atom | |
| 4266 | # | |
| 4267 | # and anywhere an embedded expression might be found: | |
| 4268 | # | |
| 4269 | # measure ((_C)[1]) ((_C)[2]) | |
| 4270 | # | |
| 4271 | # | |
| 4272 | # POINTS IN IF, SET, and %{} | |
| 4273 | # | |
| 4274 | # Points in IF, SET, and %{} can be designated using the standard {x y z} | |
| 4275 | # notation WITHOUT commas. This is because we have to distinguish between | |
| 4276 | # atom expressions {1,2,3} and coordinates {x y z}, and this seems to me the | |
| 4277 | # simplest way to do it. (Comma means "or" in atom expressions.) In all other | |
| 4278 | # instances, the commas are fine, including "SET UNITCELL" and "SET DEFAULTLATTICE". | |
| 4279 | # | |
| 4280 | # x = {1 1 0} + {oxygen}.xyz | |
| 4281 | # | |
| 4282 | # { }.distance ATOM PROPERTY FOR SET, IF, and %{} | |
| 4283 | # | |
| 4284 | # d = {oxygen and * /1}.distance{oxygen and * /2} | |
| 4285 | # set echo top left | |
| 4286 | # echo the O-O distance is %{{oxygen and * /1}.distance{oxygen and * /2}} | |
| 4287 | # | |
| 4288 | # message %{{atomno=3}.distance{atomno=4}} | |
| 4289 | # message %{{atomno=3}.distance{1/2 1/2 1/2}} | |
| 4290 | # | |
| 4291 | # | |
| 4292 | # { }.label "xxxx" ATOM PROPERTY FOR IF, SET, and %{} | |
| 4293 | # | |
| 4294 | # The .label format provides a convenient means of delivering a wide range of | |
| 4295 | # atom-based data back to the user with whatever formatting is desired. | |
| 4296 | # | |
| 4297 | # x2 = {atomno=3).label("atom %a\t" + (atomno=3).xyz) | |
| 4298 | # xyzFile = "" + {selected}.size + "\n\n" + {selected}.label("%a %x %y %z") | |
| 4299 | # | |
| 4300 | # | |
| 4301 | # "....".lines | |
| 4302 | # | |
| 4303 | # The .lines operator splits a string into an array based on line termination. | |
| 4304 | # | |
| 4305 | # WRITE VAR "filename" (application only) | |
| 4306 | # | |
| 4307 | # pdbAtomData = {selected and not hetero}.label("ATOM %5i %-4a%1A%3n %1c%4R%1E %8.3x%8.3y%8.3z%6.2Q%6.2b %2e%2C") | |
| 4308 | # pdbHeteroData = {selected and hetero}.label("HETATM%5i %-4a%1A%3n %1c%4R%1E %8.3x%8.3y%8.3z%6.2Q%6.2b %2e%2C") | |
| 4309 | # pdbFile = pdbAtomData + pdbHeteroData | |
| 4310 | # write VAR pdbFile "test.pdb" | |
| 4311 | # | |
| 4312 | # molFileData = "line1\nline2\nline3\n"+(""+{selected}.size)%-3+(""+{selected}.bonds.size)%-3+" 0 0 0\n"+{selected}.labels("%-10.4x%-10.4y%-10.4z %2e 0 0 0 0 0")+{selected}.bonds.labels("%3D1%3D2%3ORDER 0 0 0") | |
| 4313 | # | |
| 4314 | # | |
| 4315 | # GETPROPERTY "evaluate" | |
| 4316 | # | |
| 4317 | # You can now use getProperty to get expression information directly: | |
| 4318 | # | |
| 4319 | # getproperty "evaluate" "{*}.xyz" | |
| 4320 | # | |
| 4321 | # or on a web page the following returns a valid XYZ file for molecule 1: | |
| 4322 | # | |
| 4323 | # var info = jmolGetPropertyAsJavaObject("evaluate", '"" + {molecule=1} + "\n\n" + {molecule=1}.label("%a %x %y %z")') | |
| 4324 | # | |
| 4325 | # | |
| 4326 | # SELECTED ATOMS FROM ATOM EXPRESSIONS | |
| 4327 | # | |
| 4328 | # You can select atoms from an atom expression using [n]. | |
| 4329 | # "[0]" means "and everything after". | |
| 4330 | # | |
| 4331 | # x = {atom expression}[3].ident | |
| 4332 | # x = {atom expression}[3][0].xyz # 3 and after (average position) | |
| 4333 | # x = {atom expression}[3][5].x # 3-5 (average x) | |
| 4334 | # | |
| 4335 | # | |
| 4336 | # SELECTED BONDS FROM EXPRESSIONS | |
| 4337 | # | |
| 4338 | # You can select bonds from an atom expression | |
| 4339 | # | |
| 4340 | # x = {atom expression}.bonds.ident | |
| 4341 | # x = {atom expression}.bonds[3].ident | |
| 4342 | # | |
| 4343 | # | |
| 4344 | # BOND INFORMATION | |
| 4345 | # | |
| 4346 | # You can specify how to label a set of bonds using format strings. | |
| 4347 | # Numbers are currently in Angstroms. Keys are | |
| 4348 | # | |
| 4349 | # %# sequential number | |
| 4350 | # %= file 1-based index | |
| 4351 | # %ORDER the bond order | |
| 4352 | # %TYPE the bond type | |
| 4353 | # %LENGTH the bond length | |
| 4354 | # %x1 atom property "x" for atom 1 | |
| 4355 | # %x2 atom property "x" for atom 2 | |
| 4356 | # | |
| 4357 | # The special atom properties %D1 and %D2 give sequential numbers for the | |
| 4358 | # atoms FOR THIS SET OF BONDS. This is so that a proper subfile of type MOL | |
| 4359 | # could be generated. | |
| 4360 | # | |
| 4361 | # x = {atom expression}.bonds[3].label("%# %3ORDER %TYPE %a1 %a2 %6.3LENGTH") | |
| 4362 | # | |
| 4363 | # | |
| 4364 | # EXPANDED MODULUS % OPERATOR IN IF, SET, AND %{} | |
| 4365 | # | |
| 4366 | # Usually modulus is reserved for integer math, so we | |
| 4367 | # extend that here to add some useful "modulus-like" capability: | |
| 4368 | # | |
| 4369 | # string modulus for trimming and padding | |
| 4370 | # "test" %3 ==> left trim: "tes" | |
| 4371 | # "test" %6 ==> right pad: "test " | |
| 4372 | # "test" %-3 ==> right trim: "est" | |
| 4373 | # "test" %-6 ==> left pad: " test" | |
| 4374 | # | |
| 4375 | # float modulus for rounding and scientific notation | |
| 4376 | # 3.5456 %3 ==> "3.546" (STRING!) | |
| 4377 | # 3545.6 %-3 ==> "3.55E+3" (STRING!) | |
| 4378 | # | |
| 4379 | # 0.0 + 3.5456 %3 ==> 3.546 (float) | |
| 4380 | # 0.0 + 3545.6 %-3 ==> 3550.0 | |
| 4381 | # | |
| 4382 | # point modulus for getting base unit cell equivalent position | |
| 4383 | # {3/2 1/2 1/1} % 0 ==> {1/2 1/2 0} | |
| 4384 | ||
| 4385 | # ----------------------------------------------------------------------------- | |
| 4386 | ||
| 4387 | #version=11.1.13: | |
| 4388 | ||
| 4389 | # DATA "coord set" | |
| 4390 | # invertSelected POINT .... | |
| 4391 | # invertSelected PLANE .... | |
| 4392 | # invertSelected HKL ...... | |
| 4393 | # rotateSelected .... | |
| 4394 | # rotateSelected spin .... | |
| 4395 | # full state support for "tainting" atom positions using translateSelected or invertSelected | |
| 4396 | # | |
| 4397 | # set allowRotateSelected # then use ALT-LEFT for rotating just the selected molecule | |
| 4398 | # | |
| 4399 | # this all definitely needs some work and discussion in terms of user interface via mouse | |
| 4400 | # | |
| 4401 | # | |
| 4402 | # write coords xxxx.spt | |
| 4403 | # load xxxx.spt # minimal -- just coord. | |
| 4404 | # script xxxx.spt # this is the full state load | |
| 4405 | # | |
| 4406 | # x = (some atom expression).atomProperty -- takes an average if more than one atom | |
| 4407 | # for example: | |
| 4408 | # | |
| 4409 | # x = (* /1).temperature | |
| 4410 | # x = (C5).bondcount | |
| 4411 | # | |
| 4412 | # note that you can even say: | |
| 4413 | # set echo top left | |
| 4414 | # echo average position= {%{(selected).x},%{(selected).y},%{(selected).z}} | |
| 4415 | # | |
| 4416 | # and it will AUTOMATICALLY update with new values as you select different atoms. | |
| 4417 | ||
| 4418 | # ----------------------------------------------------------------------------- | |
| 4419 | ||
| 4420 | #version=11.1.12: | |
| 4421 | ||
| 4422 | # app fix for console entry messing up cursor position; | |
| 4423 | # allows for scripting during pause or interrupt of running script using ! as first character of script | |
| 4424 | # new: within(x.x,plane,$plane1) | |
| 4425 | # fix for "draw off" not recorded in save state | |
| 4426 | # fix for within(integer,...) bug using RasMol units | |
| 4427 | # fix for _modelnumber showing up as 2001 | |
| 4428 | # reconfigures _modelNumber as x.y for single models; x.x - y.y for range | |
| 4429 | # adds _currentFileNumber | |
| 4430 | # adds _currentModelNumberInFile | |
| 4431 | # disallows user setting of variables with _ as first character | |
| 4432 | # adds @variableName in any command | |
| 4433 | # adds frame x.x - y.y | |
| 4434 | # adds frame 0.0 | |
| 4435 | # adds frame range x.x - y.y | |
| 4436 | # adds file command | |
| 4437 | # adds select file= | |
| 4438 | # tunes select model= |
| 0 | ################################################################# | |
| 1 | # Local variable settings # | |
| 2 | ################################################################# | |
| 3 | set(LOCAL_TARGET jmol) | |
| 4 | message(STATUS "Generating ${LOCAL_TARGET} Makefile") | |
| 5 | ||
| 6 | file(GLOB jmol_SRCS *.jar *.js) | |
| 7 | set(jmol_SRCS | |
| 8 | ${jmol_SRCS} | |
| 9 | COPYRIGHT.txt | |
| 10 | LICENSE.txt | |
| 11 | README.txt | |
| 12 | ) | |
| 13 | set(jmol_files "") | |
| 14 | ||
| 15 | add_custom_target(${LOCAL_TARGET} ALL) | |
| 16 | ||
| 17 | ################################################################# | |
| 18 | # jmol file handle # | |
| 19 | ################################################################# | |
| 20 | foreach(jmol_SRC_FILE ${jmol_SRCS}) | |
| 21 | get_filename_component(jmol_FILE ${jmol_SRC_FILE} NAME) | |
| 22 | ||
| 23 | add_custom_command(TARGET ${LOCAL_TARGET} | |
| 24 | COMMAND cp ${jmol_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${jmol_FILE} | |
| 25 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 26 | ) | |
| 27 | set(jmol_files ${jmol_files} ${jmol_FILE}) | |
| 28 | endforeach(jmol_SRC_FILE) | |
| 29 | ||
| 30 | ################################################################# | |
| 31 | # Install files # | |
| 32 | ################################################################# | |
| 33 | install(FILES ${jmol_files} DESTINATION ${SHARE_HOME}/jmol) | |
| 34 |
| 0 | ||
| 1 | Copyright 1998-2007 The Jmol Development Team | |
| 2 | ||
| 3 | This library is free software; you can redistribute it and/or | |
| 4 | modify it under the terms of the GNU Lesser General Public | |
| 5 | License as published by the Free Software Foundation; either | |
| 6 | version 2.1 of the License, or (at your option) any later version. | |
| 7 | ||
| 8 | This library is distributed in the hope that it will be useful, | |
| 9 | but WITHOUT ANY WARRANTY; without even the implied warranty of | |
| 10 | MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU | |
| 11 | Lesser General Public License for more details. | |
| 12 | ||
| 13 | You should have received a copy of the GNU Lesser General Public | |
| 14 | License along with this library; if not, write to the Free Software | |
| 15 | Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA | |
| 16 | 02111-1307 USA. | |
| 17 | ||
| 18 | ||
| 19 | Complete source code for the Jmol application, the Jmol applet, and | |
| 20 | surrounding utilities is available from http://www.jmol.org | |
| 21 | ||
| 22 | ||
| 23 | This software uses several external libraries and resources: | |
| 24 | ||
| 25 | JUnit | |
| 26 | Used for unit testing. Distributed by the IBM Public License (see | |
| 27 | doc/ibm.license.html). See http://www.junit.org/. | |
| 28 | ||
| 29 | The Chemical Development Kit | |
| 30 | Used for reading and writing CML and ShelX. Distributed by Lesser GNU Public | |
| 31 | License | |
| 32 | See http://cdk.sf.net/. | |
| 33 | ||
| 34 | AElfred | |
| 35 | Used for XML parsing. Distributed free and without warranty. | |
| 36 | Copyright (C) 1997,1998 by Microstar Software Ltd. | |
| 37 | See http://www.microstar.com/aelfred.html. | |
| 38 | ||
| 39 | SAX | |
| 40 | Used for event-based XML parsing. Distributed free and without warranty. | |
| 41 | See http://www.megginson.com/SAX/. | |
| 42 | ||
| 43 | Acme Image encoders | |
| 44 | Used for exporting images in GIF and PPM formats. Distributed free and | |
| 45 | without warranty. Copyright (C) 1996,1998 by Jef Poskanzer. | |
| 46 | See http://www.acme.com/. | |
| 47 | ||
| 48 | JPEG Encoder | |
| 49 | Used for exporting images in JPEG format. Distributed free and without | |
| 50 | warranty (see doc/jpegEncoder.license). | |
| 51 | Copyright (c) 1998 James R. Weeks and BioElectroMech. | |
| 52 | See http://www.obrador.com/essentialjpeg/. | |
| 53 | ||
| 54 | Java Analysis Studio | |
| 55 | Used for graphs. Distributed by the GNU Lesser General Public License | |
| 56 | (see doc/lgpl.license), and requires providing the source code (see | |
| 57 | http://jas.freehep.org/source.htm). See http://jas.freehep.org/. | |
| 58 | ||
| 59 | Unofficial Java3D vecmath package | |
| 60 | Used for linear algebra. Distributed free and without warranty. | |
| 61 | Copyright (C) 1997,1998,1999 by Kenji Hiranabe. | |
| 62 | See http://www.esm.co.jp/divisions/open-sys/java/vecmath/. | |
| 63 | ||
| 64 | JFA Icon collection | |
| 65 | Used for icons in menus and toolbars. Distributed free and without warranty. | |
| 66 | Copyright (C) 1998 by Dean S. Jones. | |
| 67 | See http://jfa.javalobby.org/projects/icons/ | |
| 68 | ||
| 69 | Jakarta Commons CLI | |
| 70 | Used for parsing command line optinos. Distributed with The Apache Software | |
| 71 | License, Version 1.1. Copyright (c) 1999-2001 The Apache Software Foundation. | |
| 72 | See http://jakarta.apache.org/commons/cli/. |
| 0 | /* Jmol 11.7 script library Jmol.js 15:32 06.12.2008 Bob Hanson | |
| 1 | ||
| 2 | checkbox heirarchy -- see http://chemapps.stolaf.edu/jmol/docs/examples-11/check.htm | |
| 3 | ||
| 4 | based on: | |
| 5 | * | |
| 6 | * Copyright (C) 2004-2005 Miguel, Jmol Development, www.jmol.org | |
| 7 | * | |
| 8 | * Contact: hansonr@stolaf.edu | |
| 9 | * | |
| 10 | * This library is free software; you can redistribute it and/or | |
| 11 | * modify it under the terms of the GNU Lesser General Public | |
| 12 | * License as published by the Free Software Foundation; either | |
| 13 | * version 2.1 of the License, or (at your option) any later version. | |
| 14 | * | |
| 15 | * This library is distributed in the hope that it will be useful, | |
| 16 | * but WITHOUT ANY WARRANTY; without even the implied warranty of | |
| 17 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU | |
| 18 | * Lesser General Public License for more details. | |
| 19 | * | |
| 20 | * You should have received a copy of the GNU Lesser General Public | |
| 21 | * License along with this library; if not, write to the Free Software | |
| 22 | * Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA | |
| 23 | * 02111-1307 USA. | |
| 24 | */ | |
| 25 | ||
| 26 | // for documentation see www.jmol.org/jslibrary | |
| 27 | ||
| 28 | try{if(typeof(_jmol)!="undefined")exit() | |
| 29 | ||
| 30 | // place "?NOAPPLET" on your command line to check applet control action with a textarea | |
| 31 | // place "?JMOLJAR=xxxxx" to use a specific jar file | |
| 32 | ||
| 33 | // bob hanson -- jmolResize(w,h) -- resizes absolutely or by percent (w or h 0.5 means 50%) | |
| 34 | // angel herraez -- update of jmolResize(w,h,targetSuffix) so it is not tied to first applet | |
| 35 | // bob hanson -- jmolEvaluate -- evaluates molecular math 8:37 AM 2/23/2007 | |
| 36 | // bob hanson -- jmolScriptMessage -- returns all "scriptStatus" messages 8:37 AM 2/23/2007 | |
| 37 | // bob hanson -- jmolScriptEcho -- returns all "scriptEcho" messages 8:37 AM 2/23/2007 | |
| 38 | // bob hanson -- jmolScriptWait -- 11:31 AM 5/2/2006 | |
| 39 | // bob hanson -- remove trailing separatorHTML in radio groups -- 12:18 PM 5/6/2006 | |
| 40 | // bob hanson -- adds support for dynamic DOM script nodes 7:04 AM 5/19/2006 | |
| 41 | // bob hanson -- adds try/catch for wiki - multiple code passes 7:05 AM 5/19/2006 | |
| 42 | // bob hanson -- auto-initiates to defaultdir/defaultjar -- change as desired. | |
| 43 | // bob hanson -- adding save/restore orientation w/ and w/o delay 11:49 AM 5/25/2006 | |
| 44 | // bob hanson -- adding AjaxJS service 11:16 AM 6/3/2006 | |
| 45 | // bob hanson -- fix for iframes not available for finding applet | |
| 46 | // bob hanson -- added applet fake ?NOAPPLET URL flag | |
| 47 | // bob hanson -- added jmolSetCallback(calbackName, funcName) 3:32 PM 6/13/2006 | |
| 48 | // used PRIOR to jmolApplet() or jmolAppletInline() | |
| 49 | // added 4th array element in jmolRadioGroup -- title | |
| 50 | // added <span> and id around link, checkbox, radio, menu | |
| 51 | // fixing AJAX loads for MSIE/Opera-Mozilla incompatibility | |
| 52 | // -- renamed Jmol-11.js from Jmol-new.js; JmolApplet.jar from JmolAppletProto.jar | |
| 53 | // renamed Jmol.js for Jmol 11 distribution | |
| 54 | // -- modified jmolRestoreOrientation() to be immediate, no 1-second delay | |
| 55 | // bob hanson -- jmolScriptWait always returns a string -- 11:23 AM 9/16/2006 | |
| 56 | // bh -- jmolCommandInput() | |
| 57 | // bh -- jmolSetTranslation(TF) -- forces translation even if there might be message callback issues | |
| 58 | // bh -- minor fixes suggested by Angel | |
| 59 | // bh -- adds jmolSetSyncId() and jmolGetSyncId() | |
| 60 | // bh 3/2008 -- adds jmolAppendInlineScript() and jmolAppendInlineArray() | |
| 61 | // bh 3/2008 -- fixes IE7 bug in relation to jmolLoadInlineArray() | |
| 62 | // bh 6/2008 -- adds jmolSetAppletWindow() | |
| 63 | // Angel H. 6/2008 -- added html <label> tags to checkboxes and radio buttons [in jmolCheckbox() and _jmolRadio() functions] | |
| 64 | // bh 7/2008 -- code fix "for(i..." not "for(var i..." | |
| 65 | // bh 12/2008 -- jmolLoadInline, jmolLoadInlineArray, jmolLoadInlineScript, jmolAppendInlineScript, jmolAppendInlineArray all return error message or null (Jmol 11.7.16) | |
| 66 | // bh 12/2008 -- jmolScriptWaitOutput() -- waits for script to complete and delivers output normally sent to console | |
| 67 | ||
| 68 | var defaultdir = "." | |
| 69 | var defaultjar = "JmolApplet.jar" | |
| 70 | ||
| 71 | ||
| 72 | // Note added 12:41 PM 9/21/2008 by Bob Hanson, hansonr@stolaf.edu: | |
| 73 | ||
| 74 | // JMOLJAR=xxxxx.jar on the URL for this page will override | |
| 75 | // the JAR file specified in the jmolInitialize() call. | |
| 76 | ||
| 77 | // The idea is that it can be very useful to test a web page with different JAR files | |
| 78 | // Or for an expert user to substitute a signed applet for an unsigned one | |
| 79 | // so as to use a broader range of models or to create JPEG files, for example. | |
| 80 | ||
| 81 | // If the JAR file is not in the current directory (has any sort of "/" in its name) | |
| 82 | // then the user is presented with a warning and asked whether it is OK to change Jar files. | |
| 83 | // The default action, if the user just presses "OK" is to NOT allow the change. | |
| 84 | // The user must type the word "yes" in the prompt box for the change to be approved. | |
| 85 | ||
| 86 | // If you don't want people to be able to switch in their own JAR file on your page, | |
| 87 | // simply set this next line to read "var allowJMOLJAR = false". | |
| 88 | ||
| 89 | ||
| 90 | var allowJMOLJAR = true | |
| 91 | ||
| 92 | ||
| 93 | var undefined; // for IE 5 ... wherein undefined is undefined | |
| 94 | ||
| 95 | //////////////////////////////////////////////////////////////// | |
| 96 | // Basic Scripting infrastruture | |
| 97 | //////////////////////////////////////////////////////////////// | |
| 98 | ||
| 99 | function jmolInitialize(codebaseDirectory, fileNameOrUseSignedApplet) { | |
| 100 | if (_jmol.initialized) | |
| 101 | return; | |
| 102 | _jmol.initialized = true; | |
| 103 | if(allowJMOLJAR && document.location.search.indexOf("JMOLJAR=")>=0) { | |
| 104 | var f = document.location.search.split("JMOLJAR=")[1].split("&")[0]; | |
| 105 | if (f.indexOf("/") >= 0) { | |
| 106 | alert ("This web page URL is requesting that the applet used be " + f + ". This is a possible security risk, particularly if the applet is signed, because signed applets can read and write files on your local machine or network.") | |
| 107 | var ok = prompt("Do you want to use applet " + f + "? ","yes or no") | |
| 108 | if (ok == "yes") { | |
| 109 | codebaseDirectory = f.substring(0, f.lastIndexOf("/")); | |
| 110 | fileNameOrUseSignedApplet = f.substring(f.lastIndexOf("/") + 1); | |
| 111 | } else { | |
| 112 | _jmolGetJarFilename(fileNameOrUseSignedApplet); | |
| 113 | alert("The web page URL was ignored. Continuing using " + _jmol.archivePath + ' in directory "' + codebaseDirectory + '"'); | |
| 114 | } | |
| 115 | } else { | |
| 116 | fileNameOrUseSignedApplet = f; | |
| 117 | } | |
| 118 | } | |
| 119 | _jmolSetCodebase(codebaseDirectory); | |
| 120 | _jmolGetJarFilename(fileNameOrUseSignedApplet); | |
| 121 | _jmolOnloadResetForms(); | |
| 122 | } | |
| 123 | ||
| 124 | function jmolSetTranslation(TF) { | |
| 125 | _jmol.params.doTranslate = ''+TF; | |
| 126 | } | |
| 127 | ||
| 128 | function _jmolGetJarFilename(fileNameOrFlag) { | |
| 129 | _jmol.archivePath = | |
| 130 | (typeof(fileNameOrFlag) == "string" ? fileNameOrFlag : (fileNameOrFlag ? "JmolAppletSigned" : "JmolApplet") + "0.jar"); | |
| 131 | } | |
| 132 | ||
| 133 | function jmolSetDocument(doc) { | |
| 134 | _jmol.currentDocument = doc; | |
| 135 | } | |
| 136 | ||
| 137 | function jmolSetAppletColor(boxbgcolor, boxfgcolor, progresscolor) { | |
| 138 | _jmolInitCheck(); | |
| 139 | _jmol.params.boxbgcolor = boxbgcolor; | |
| 140 | if (boxfgcolor) | |
| 141 | _jmol.params.boxfgcolor = boxfgcolor | |
| 142 | else if (boxbgcolor == "white" || boxbgcolor == "#FFFFFF") | |
| 143 | _jmol.params.boxfgcolor = "black"; | |
| 144 | else | |
| 145 | _jmol.params.boxfgcolor = "white"; | |
| 146 | if (progresscolor) | |
| 147 | _jmol.params.progresscolor = progresscolor; | |
| 148 | if (_jmol.debugAlert) | |
| 149 | alert(" boxbgcolor=" + _jmol.params.boxbgcolor + | |
| 150 | " boxfgcolor=" + _jmol.params.boxfgcolor + | |
| 151 | " progresscolor=" + _jmol.params.progresscolor); | |
| 152 | } | |
| 153 | ||
| 154 | function jmolSetAppletWindow(w) { | |
| 155 | _jmol.appletWindow = w; | |
| 156 | } | |
| 157 | ||
| 158 | function jmolApplet(size, script, nameSuffix) { | |
| 159 | _jmolInitCheck(); | |
| 160 | return _jmolApplet(size, null, script, nameSuffix); | |
| 161 | } | |
| 162 | ||
| 163 | //////////////////////////////////////////////////////////////// | |
| 164 | // Basic controls | |
| 165 | //////////////////////////////////////////////////////////////// | |
| 166 | ||
| 167 | function jmolButton(script, label, id, title) { | |
| 168 | _jmolInitCheck(); | |
| 169 | if (id == undefined || id == null) | |
| 170 | id = "jmolButton" + _jmol.buttonCount; | |
| 171 | if (label == undefined || label == null) | |
| 172 | label = script.substring(0, 32); | |
| 173 | ++_jmol.buttonCount; | |
| 174 | var scriptIndex = _jmolAddScript(script); | |
| 175 | var t = "<span id=\"span_"+id+"\""+(title ? " title =\"" + title + "\"":"")+"><input type='button' name='" + id + "' id='" + id + | |
| 176 | "' value='" + label + | |
| 177 | "' onClick='_jmolClick(" + scriptIndex + _jmol.targetText + | |
| 178 | ")' onMouseover='_jmolMouseOver(" + scriptIndex + | |
| 179 | ");return true' onMouseout='_jmolMouseOut()' " + | |
| 180 | _jmol.buttonCssText + "/></span>"; | |
| 181 | if (_jmol.debugAlert) | |
| 182 | alert(t); | |
| 183 | return _jmolDocumentWrite(t); | |
| 184 | } | |
| 185 | ||
| 186 | function jmolCheckbox(scriptWhenChecked, scriptWhenUnchecked, | |
| 187 | labelHtml, isChecked, id, title) { | |
| 188 | _jmolInitCheck(); | |
| 189 | if (id == undefined || id == null) | |
| 190 | id = "jmolCheckbox" + _jmol.checkboxCount; | |
| 191 | ++_jmol.checkboxCount; | |
| 192 | if (scriptWhenChecked == undefined || scriptWhenChecked == null || | |
| 193 | scriptWhenUnchecked == undefined || scriptWhenUnchecked == null) { | |
| 194 | alert("jmolCheckbox requires two scripts"); | |
| 195 | return; | |
| 196 | } | |
| 197 | if (labelHtml == undefined || labelHtml == null) { | |
| 198 | alert("jmolCheckbox requires a label"); | |
| 199 | return; | |
| 200 | } | |
| 201 | var indexChecked = _jmolAddScript(scriptWhenChecked); | |
| 202 | var indexUnchecked = _jmolAddScript(scriptWhenUnchecked); | |
| 203 | var eospan = "</span>" | |
| 204 | var t = "<span id=\"span_"+id+"\""+(title ? " title =\"" + title + "\"":"")+"><input type='checkbox' name='" + id + "' id='" + id + | |
| 205 | "' onClick='_jmolCbClick(this," + | |
| 206 | indexChecked + "," + indexUnchecked + _jmol.targetText + | |
| 207 | ")' onMouseover='_jmolCbOver(this," + indexChecked + "," + | |
| 208 | indexUnchecked + | |
| 209 | ");return true' onMouseout='_jmolMouseOut()' " + | |
| 210 | (isChecked ? "checked " : "") + _jmol.checkboxCssText + "/>" | |
| 211 | if (labelHtml.toLowerCase().indexOf("<td>")>=0) { | |
| 212 | t += eospan | |
| 213 | eospan = ""; | |
| 214 | } | |
| 215 | t += "<label for=\"" + id + "\">" + labelHtml + "</label>" +eospan; | |
| 216 | if (_jmol.debugAlert) | |
| 217 | alert(t); | |
| 218 | return _jmolDocumentWrite(t); | |
| 219 | } | |
| 220 | ||
| 221 | function jmolStartNewRadioGroup() { | |
| 222 | ++_jmol.radioGroupCount; | |
| 223 | } | |
| 224 | ||
| 225 | function jmolRadioGroup(arrayOfRadioButtons, separatorHtml, groupName, id, title) { | |
| 226 | /* | |
| 227 | ||
| 228 | array: [radio1,radio2,radio3...] | |
| 229 | where radioN = ["script","label",isSelected,"id","title"] | |
| 230 | ||
| 231 | */ | |
| 232 | ||
| 233 | _jmolInitCheck(); | |
| 234 | var type = typeof arrayOfRadioButtons; | |
| 235 | if (type != "object" || type == null || ! arrayOfRadioButtons.length) { | |
| 236 | alert("invalid arrayOfRadioButtons"); | |
| 237 | return; | |
| 238 | } | |
| 239 | if (separatorHtml == undefined || separatorHtml == null) | |
| 240 | separatorHtml = " "; | |
| 241 | var len = arrayOfRadioButtons.length; | |
| 242 | jmolStartNewRadioGroup(); | |
| 243 | if (!groupName) | |
| 244 | groupName = "jmolRadioGroup" + (_jmol.radioGroupCount - 1); | |
| 245 | var t = "<span id='"+(id ? id : groupName)+"'>"; | |
| 246 | for (var i = 0; i < len; ++i) { | |
| 247 | if (i == len - 1) | |
| 248 | separatorHtml = ""; | |
| 249 | var radio = arrayOfRadioButtons[i]; | |
| 250 | type = typeof radio; | |
| 251 | if (type == "object") { | |
| 252 | t += _jmolRadio(radio[0], radio[1], radio[2], separatorHtml, groupName, (radio.length > 3 ? radio[3]: (id ? id : groupName)+"_"+i), (radio.length > 4 ? radio[4] : 0), title); | |
| 253 | } else { | |
| 254 | t += _jmolRadio(radio, null, null, separatorHtml, groupName, (id ? id : groupName)+"_"+i, title); | |
| 255 | } | |
| 256 | } | |
| 257 | t+="</span>" | |
| 258 | if (_jmol.debugAlert) | |
| 259 | alert(t); | |
| 260 | return _jmolDocumentWrite(t); | |
| 261 | } | |
| 262 | ||
| 263 | ||
| 264 | function jmolRadio(script, labelHtml, isChecked, separatorHtml, groupName, id, title) { | |
| 265 | _jmolInitCheck(); | |
| 266 | if (_jmol.radioGroupCount == 0) | |
| 267 | ++_jmol.radioGroupCount; | |
| 268 | var t = _jmolRadio(script, labelHtml, isChecked, separatorHtml, groupName, (id ? id : groupName + "_" + _jmol.radioCount), title ? title : 0); | |
| 269 | if (_jmol.debugAlert) | |
| 270 | alert(t); | |
| 271 | return _jmolDocumentWrite(t); | |
| 272 | } | |
| 273 | ||
| 274 | function jmolLink(script, label, id, title) { | |
| 275 | _jmolInitCheck(); | |
| 276 | if (id == undefined || id == null) | |
| 277 | id = "jmolLink" + _jmol.linkCount; | |
| 278 | if (label == undefined || label == null) | |
| 279 | label = script.substring(0, 32); | |
| 280 | ++_jmol.linkCount; | |
| 281 | var scriptIndex = _jmolAddScript(script); | |
| 282 | var t = "<span id=\"span_"+id+"\""+(title ? " title =\"" + title + "\"":"")+"><a name='" + id + "' id='" + id + | |
| 283 | "' href='javascript:_jmolClick(" + scriptIndex + _jmol.targetText + ");' onMouseover='_jmolMouseOver(" + scriptIndex + | |
| 284 | ");return true;' onMouseout='_jmolMouseOut()' " + | |
| 285 | _jmol.linkCssText + ">" + label + "</a></span>"; | |
| 286 | if (_jmol.debugAlert) | |
| 287 | alert(t); | |
| 288 | return _jmolDocumentWrite(t); | |
| 289 | } | |
| 290 | ||
| 291 | function jmolCommandInput(label, size, id, title) { | |
| 292 | _jmolInitCheck(); | |
| 293 | if (id == undefined || id == null) | |
| 294 | id = "jmolCmd" + _jmol.cmdCount; | |
| 295 | if (label == undefined || label == null) | |
| 296 | label = "Execute"; | |
| 297 | if (size == undefined || isNaN(size)) | |
| 298 | size = 60; | |
| 299 | ++_jmol.cmdCount; | |
| 300 | var t = "<span id=\"span_"+id+"\""+(title ? " title =\"" + title + "\"":"")+"><input name='" + id + "' id='" + id + | |
| 301 | "' size='"+size+"'><input type=button value = '"+label+"' onClick='jmolScript(document.getElementById(\""+id+"\").value" + _jmol.targetText + ")'/></span>"; | |
| 302 | if (_jmol.debugAlert) | |
| 303 | alert(t); | |
| 304 | return _jmolDocumentWrite(t); | |
| 305 | } | |
| 306 | ||
| 307 | function jmolMenu(arrayOfMenuItems, size, id, title) { | |
| 308 | _jmolInitCheck(); | |
| 309 | if (id == undefined || id == null) | |
| 310 | id = "jmolMenu" + _jmol.menuCount; | |
| 311 | ++_jmol.menuCount; | |
| 312 | var type = typeof arrayOfMenuItems; | |
| 313 | if (type != null && type == "object" && arrayOfMenuItems.length) { | |
| 314 | var len = arrayOfMenuItems.length; | |
| 315 | if (typeof size != "number" || size == 1) | |
| 316 | size = null; | |
| 317 | else if (size < 0) | |
| 318 | size = len; | |
| 319 | var sizeText = size ? " size='" + size + "' " : ""; | |
| 320 | var t = "<span id=\"span_"+id+"\""+(title ? " title =\"" + title + "\"":"")+"><select name='" + id + "' id='" + id + | |
| 321 | "' onChange='_jmolMenuSelected(this" + _jmol.targetText + ")'" + | |
| 322 | sizeText + _jmol.menuCssText + ">"; | |
| 323 | for (var i = 0; i < len; ++i) { | |
| 324 | var menuItem = arrayOfMenuItems[i]; | |
| 325 | type = typeof menuItem; | |
| 326 | var script, text; | |
| 327 | var isSelected = undefined; | |
| 328 | if (type == "object" && menuItem != null) { | |
| 329 | script = menuItem[0]; | |
| 330 | text = menuItem[1]; | |
| 331 | isSelected = menuItem[2]; | |
| 332 | } else { | |
| 333 | script = text = menuItem; | |
| 334 | } | |
| 335 | if (text == undefined || text == null) | |
| 336 | text = script; | |
| 337 | if (script=="#optgroup") { | |
| 338 | t += "<optgroup label='" + text + "'>"; | |
| 339 | } else if (script=="#optgroupEnd") { | |
| 340 | t += "</optgroup>"; | |
| 341 | } else { | |
| 342 | var scriptIndex = _jmolAddScript(script); | |
| 343 | var selectedText = isSelected ? "' selected>" : "'>"; | |
| 344 | t += "<option value='" + scriptIndex + selectedText + text + "</option>"; | |
| 345 | } | |
| 346 | } | |
| 347 | t += "</select></span>"; | |
| 348 | if (_jmol.debugAlert) | |
| 349 | alert(t); | |
| 350 | return _jmolDocumentWrite(t); | |
| 351 | } | |
| 352 | } | |
| 353 | ||
| 354 | function jmolHtml(html) { | |
| 355 | return _jmolDocumentWrite(html); | |
| 356 | } | |
| 357 | ||
| 358 | function jmolBr() { | |
| 359 | return _jmolDocumentWrite("<br />"); | |
| 360 | } | |
| 361 | ||
| 362 | //////////////////////////////////////////////////////////////// | |
| 363 | // advanced scripting functions | |
| 364 | //////////////////////////////////////////////////////////////// | |
| 365 | ||
| 366 | function jmolDebugAlert(enableAlerts) { | |
| 367 | _jmol.debugAlert = (enableAlerts == undefined || enableAlerts) | |
| 368 | } | |
| 369 | ||
| 370 | function jmolAppletInline(size, inlineModel, script, nameSuffix) { | |
| 371 | _jmolInitCheck(); | |
| 372 | return _jmolApplet(size, _jmolSterilizeInline(inlineModel), | |
| 373 | script, nameSuffix); | |
| 374 | } | |
| 375 | ||
| 376 | function jmolSetTarget(targetSuffix) { | |
| 377 | _jmol.targetSuffix = targetSuffix; | |
| 378 | _jmol.targetText = targetSuffix ? ",\"" + targetSuffix + "\"" : ""; | |
| 379 | } | |
| 380 | ||
| 381 | function jmolScript(script, targetSuffix) { | |
| 382 | if (script) { | |
| 383 | _jmolCheckBrowser(); | |
| 384 | if (targetSuffix == "all") { | |
| 385 | with (_jmol) { | |
| 386 | for (var i = 0; i < appletSuffixes.length; ++i) { | |
| 387 | var applet = _jmolGetApplet(appletSuffixes[i]); | |
| 388 | if (applet) applet.script(script); | |
| 389 | } | |
| 390 | } | |
| 391 | } else { | |
| 392 | var applet=_jmolGetApplet(targetSuffix); | |
| 393 | if (applet) applet.script(script); | |
| 394 | } | |
| 395 | } | |
| 396 | } | |
| 397 | ||
| 398 | function jmolLoadInline(model, targetSuffix) { | |
| 399 | if (!model)return "ERROR: NO MODEL" | |
| 400 | var applet=_jmolGetApplet(targetSuffix); | |
| 401 | if (!applet)return "ERROR: NO APPLET" | |
| 402 | if (typeof(model) == "string") | |
| 403 | return applet.loadInlineString(model, "", false); | |
| 404 | else | |
| 405 | return applet.loadInlineArray(model, "", false); | |
| 406 | } | |
| 407 | ||
| 408 | ||
| 409 | function jmolLoadInlineScript(model, script, targetSuffix) { | |
| 410 | if (!model)return "ERROR: NO MODEL" | |
| 411 | var applet=_jmolGetApplet(targetSuffix); | |
| 412 | if (!applet)return "ERROR: NO APPLET" | |
| 413 | return applet.loadInlineString(model, script, false); | |
| 414 | } | |
| 415 | ||
| 416 | ||
| 417 | function jmolLoadInlineArray(ModelArray, script, targetSuffix) { | |
| 418 | if (!model)return "ERROR: NO MODEL" | |
| 419 | if (!script)script="" | |
| 420 | var applet=_jmolGetApplet(targetSuffix); | |
| 421 | if (!applet)return "ERROR: NO APPLET" | |
| 422 | try { | |
| 423 | return applet.loadInlineArray(ModelArray, script, false); | |
| 424 | } catch (err) { | |
| 425 | //IE 7 bug | |
| 426 | return applet.loadInlineString(ModelArray.join("\n"), script, false); | |
| 427 | } | |
| 428 | } | |
| 429 | ||
| 430 | function jmolAppendInlineArray(ModelArray, script, targetSuffix) { | |
| 431 | if (!model)return "ERROR: NO MODEL" | |
| 432 | if (!script)script="" | |
| 433 | var applet=_jmolGetApplet(targetSuffix); | |
| 434 | if (!applet)return "ERROR: NO APPLET" | |
| 435 | try { | |
| 436 | return applet.loadInlineArray(ModelArray, script, true); | |
| 437 | } catch (err) { | |
| 438 | //IE 7 bug | |
| 439 | return applet.loadInlineString(ModelArray.join("\n"), script, true); | |
| 440 | } | |
| 441 | } | |
| 442 | ||
| 443 | function jmolAppendInlineScript(model, script, targetSuffix) { | |
| 444 | if (!model)return "ERROR: NO MODEL" | |
| 445 | var applet=_jmolGetApplet(targetSuffix); | |
| 446 | if (!applet)return "ERROR: NO APPLET" | |
| 447 | return applet.loadInlineString(model, script, true); | |
| 448 | } | |
| 449 | ||
| 450 | function jmolCheckBrowser(action, urlOrMessage, nowOrLater) { | |
| 451 | if (typeof action == "string") { | |
| 452 | action = action.toLowerCase(); | |
| 453 | if (action != "alert" && action != "redirect" && action != "popup") | |
| 454 | action = null; | |
| 455 | } | |
| 456 | if (typeof action != "string") | |
| 457 | alert("jmolCheckBrowser(action, urlOrMessage, nowOrLater)\n\n" + | |
| 458 | "action must be 'alert', 'redirect', or 'popup'"); | |
| 459 | else { | |
| 460 | if (typeof urlOrMessage != "string") | |
| 461 | alert("jmolCheckBrowser(action, urlOrMessage, nowOrLater)\n\n" + | |
| 462 | "urlOrMessage must be a string"); | |
| 463 | else { | |
| 464 | _jmol.checkBrowserAction = action; | |
| 465 | _jmol.checkBrowserUrlOrMessage = urlOrMessage; | |
| 466 | } | |
| 467 | } | |
| 468 | if (typeof nowOrLater == "string" && nowOrLater.toLowerCase() == "now") | |
| 469 | _jmolCheckBrowser(); | |
| 470 | } | |
| 471 | ||
| 472 | //////////////////////////////////////////////////////////////// | |
| 473 | // Cascading Style Sheet Class support | |
| 474 | //////////////////////////////////////////////////////////////// | |
| 475 | ||
| 476 | function jmolSetAppletCssClass(appletCssClass) { | |
| 477 | if (_jmol.hasGetElementById) { | |
| 478 | _jmol.appletCssClass = appletCssClass; | |
| 479 | _jmol.appletCssText = appletCssClass ? "class='" + appletCssClass + "' " : ""; | |
| 480 | } | |
| 481 | } | |
| 482 | ||
| 483 | function jmolSetButtonCssClass(buttonCssClass) { | |
| 484 | if (_jmol.hasGetElementById) { | |
| 485 | _jmol.buttonCssClass = buttonCssClass; | |
| 486 | _jmol.buttonCssText = buttonCssClass ? "class='" + buttonCssClass + "' " : ""; | |
| 487 | } | |
| 488 | } | |
| 489 | ||
| 490 | function jmolSetCheckboxCssClass(checkboxCssClass) { | |
| 491 | if (_jmol.hasGetElementById) { | |
| 492 | _jmol.checkboxCssClass = checkboxCssClass; | |
| 493 | _jmol.checkboxCssText = checkboxCssClass ? "class='" + checkboxCssClass + "' " : ""; | |
| 494 | } | |
| 495 | } | |
| 496 | ||
| 497 | function jmolSetRadioCssClass(radioCssClass) { | |
| 498 | if (_jmol.hasGetElementById) { | |
| 499 | _jmol.radioCssClass = radioCssClass; | |
| 500 | _jmol.radioCssText = radioCssClass ? "class='" + radioCssClass + "' " : ""; | |
| 501 | } | |
| 502 | } | |
| 503 | ||
| 504 | function jmolSetLinkCssClass(linkCssClass) { | |
| 505 | if (_jmol.hasGetElementById) { | |
| 506 | _jmol.linkCssClass = linkCssClass; | |
| 507 | _jmol.linkCssText = linkCssClass ? "class='" + linkCssClass + "' " : ""; | |
| 508 | } | |
| 509 | } | |
| 510 | ||
| 511 | function jmolSetMenuCssClass(menuCssClass) { | |
| 512 | if (_jmol.hasGetElementById) { | |
| 513 | _jmol.menuCssClass = menuCssClass; | |
| 514 | _jmol.menuCssText = menuCssClass ? "class='" + menuCssClass + "' " : ""; | |
| 515 | } | |
| 516 | } | |
| 517 | ||
| 518 | //////////////////////////////////////////////////////////////// | |
| 519 | // functions for INTERNAL USE ONLY which are subject to change | |
| 520 | // use at your own risk ... you have been WARNED! | |
| 521 | //////////////////////////////////////////////////////////////// | |
| 522 | var _jmol = { | |
| 523 | currentDocument: document, | |
| 524 | ||
| 525 | debugAlert: false, | |
| 526 | ||
| 527 | codebase: "", | |
| 528 | modelbase: ".", | |
| 529 | ||
| 530 | appletCount: 0, | |
| 531 | appletSuffixes: [], | |
| 532 | appletWindow: null, | |
| 533 | ||
| 534 | buttonCount: 0, | |
| 535 | checkboxCount: 0, | |
| 536 | linkCount: 0, | |
| 537 | cmdCount: 0, | |
| 538 | menuCount: 0, | |
| 539 | radioCount: 0, | |
| 540 | radioGroupCount: 0, | |
| 541 | ||
| 542 | appletCssClass: null, | |
| 543 | appletCssText: "", | |
| 544 | buttonCssClass: null, | |
| 545 | buttonCssText: "", | |
| 546 | checkboxCssClass: null, | |
| 547 | checkboxCssText: "", | |
| 548 | radioCssClass: null, | |
| 549 | radioCssText: "", | |
| 550 | linkCssClass: null, | |
| 551 | linkCssText: "", | |
| 552 | menuCssClass: null, | |
| 553 | menuCssText: "", | |
| 554 | ||
| 555 | targetSuffix: 0, | |
| 556 | targetText: "", | |
| 557 | scripts: [""], | |
| 558 | params: { | |
| 559 | syncId: ("" + Math.random()).substring(3), | |
| 560 | progressbar: "true", | |
| 561 | progresscolor: "blue", | |
| 562 | boxbgcolor: "black", | |
| 563 | boxfgcolor: "white", | |
| 564 | boxmessage: "Downloading JmolApplet ..." | |
| 565 | }, | |
| 566 | ua: navigator.userAgent.toLowerCase(), | |
| 567 | uaVersion: parseFloat(navigator.appVersion), | |
| 568 | ||
| 569 | os: "unknown", | |
| 570 | browser: "unknown", | |
| 571 | browserVersion: 0, | |
| 572 | hasGetElementById: !!document.getElementById, | |
| 573 | isJavaEnabled: navigator.javaEnabled(), | |
| 574 | isNetscape47Win: false, | |
| 575 | isIEWin: false, | |
| 576 | useIEObject: false, | |
| 577 | useHtml4Object: false, | |
| 578 | ||
| 579 | windowsClassId: "clsid:8AD9C840-044E-11D1-B3E9-00805F499D93", | |
| 580 | windowsCabUrl: | |
| 581 | "http://java.sun.com/update/1.5.0/jinstall-1_5_0_05-windows-i586.cab", | |
| 582 | ||
| 583 | isBrowserCompliant: false, | |
| 584 | isJavaCompliant: false, | |
| 585 | isFullyCompliant: false, | |
| 586 | ||
| 587 | initialized: false, | |
| 588 | initChecked: false, | |
| 589 | ||
| 590 | browserChecked: false, | |
| 591 | checkBrowserAction: "alert", | |
| 592 | checkBrowserUrlOrMessage: null, | |
| 593 | ||
| 594 | archivePath: null, // JmolApplet0.jar OR JmolAppletSigned0.jar | |
| 595 | ||
| 596 | previousOnloadHandler: null, | |
| 597 | ready: {} | |
| 598 | } | |
| 599 | ||
| 600 | with (_jmol) { | |
| 601 | function _jmolTestUA(candidate) { | |
| 602 | var ua = _jmol.ua; | |
| 603 | var index = ua.indexOf(candidate); | |
| 604 | if (index < 0) | |
| 605 | return false; | |
| 606 | _jmol.browser = candidate; | |
| 607 | _jmol.browserVersion = parseFloat(ua.substring(index+candidate.length+1)); | |
| 608 | return true; | |
| 609 | } | |
| 610 | ||
| 611 | function _jmolTestOS(candidate) { | |
| 612 | if (_jmol.ua.indexOf(candidate) < 0) | |
| 613 | return false; | |
| 614 | _jmol.os = candidate; | |
| 615 | return true; | |
| 616 | } | |
| 617 | ||
| 618 | _jmolTestUA("konqueror") || | |
| 619 | _jmolTestUA("safari") || | |
| 620 | _jmolTestUA("omniweb") || | |
| 621 | _jmolTestUA("opera") || | |
| 622 | _jmolTestUA("webtv") || | |
| 623 | _jmolTestUA("icab") || | |
| 624 | _jmolTestUA("msie") || | |
| 625 | (_jmol.ua.indexOf("compatible") < 0 && _jmolTestUA("mozilla")); | |
| 626 | ||
| 627 | _jmolTestOS("linux") || | |
| 628 | _jmolTestOS("unix") || | |
| 629 | _jmolTestOS("mac") || | |
| 630 | _jmolTestOS("win"); | |
| 631 | ||
| 632 | isNetscape47Win = (os == "win" && browser == "mozilla" && | |
| 633 | browserVersion >= 4.78 && browserVersion <= 4.8); | |
| 634 | ||
| 635 | if (os == "win") { | |
| 636 | isBrowserCompliant = hasGetElementById; | |
| 637 | } else if (os == "mac") { // mac is the problem child :-( | |
| 638 | if (browser == "mozilla" && browserVersion >= 5) { | |
| 639 | // miguel 2004 11 17 | |
| 640 | // checking the plugins array does not work because | |
| 641 | // Netscape 7.2 OS X still has Java 1.3.1 listed even though | |
| 642 | // javaplugin.sf.net is installed to upgrade to 1.4.2 | |
| 643 | eval("try {var v = java.lang.System.getProperty('java.version');" + | |
| 644 | " _jmol.isBrowserCompliant = v >= '1.4.2';" + | |
| 645 | " } catch (e) { }"); | |
| 646 | } else if (browser == "opera" && browserVersion <= 7.54) { | |
| 647 | isBrowserCompliant = false; | |
| 648 | } else { | |
| 649 | isBrowserCompliant = hasGetElementById && | |
| 650 | !((browser == "msie") || | |
| 651 | (browser == "safari" && browserVersion < 125.12)); | |
| 652 | } | |
| 653 | } else if (os == "linux" || os == "unix") { | |
| 654 | if (browser == "konqueror" && browserVersion <= 3.3) | |
| 655 | isBrowserCompliant = false; | |
| 656 | else | |
| 657 | isBrowserCompliant = hasGetElementById; | |
| 658 | } else { // other OS | |
| 659 | isBrowserCompliant = hasGetElementById; | |
| 660 | } | |
| 661 | ||
| 662 | // possibly more checks in the future for this | |
| 663 | isJavaCompliant = isJavaEnabled; | |
| 664 | ||
| 665 | isFullyCompliant = isBrowserCompliant && isJavaCompliant; | |
| 666 | ||
| 667 | // IE5.5 works just fine ... but let's push them to Sun Java | |
| 668 | isIEWin = (os == "win" && browser == "msie" && browserVersion >= 5.5); | |
| 669 | useIEObject = isIEWin; | |
| 670 | useHtml4Object = | |
| 671 | (os != "mac" && browser == "mozilla" && browserVersion >= 5) || | |
| 672 | (os == "win" && browser == "opera" && browserVersion >= 8) || | |
| 673 | (os == "mac" && browser == "safari" && browserVersion >= 412.2); | |
| 674 | ||
| 675 | doTranslate = true; | |
| 676 | haveSetTranslate = false; | |
| 677 | } | |
| 678 | ||
| 679 | ||
| 680 | function jmolSetCallback(callbackName,funcName) { | |
| 681 | _jmol.params[callbackName] = funcName | |
| 682 | } | |
| 683 | ||
| 684 | function jmolSetSyncId(n) { | |
| 685 | return _jmol.params["syncId"] = n | |
| 686 | } | |
| 687 | ||
| 688 | function jmolGetSyncId() { | |
| 689 | return _jmol.params["syncId"] | |
| 690 | } | |
| 691 | ||
| 692 | function jmolSetLogLevel(n) { | |
| 693 | _jmol.params.logLevel = ''+n; | |
| 694 | } | |
| 695 | ||
| 696 | /* AngelH, mar2007: | |
| 697 | By (re)setting these variables in the webpage before calling jmolApplet(), | |
| 698 | a custom message can be provided (e.g. localized for user's language) when no Java is installed. | |
| 699 | */ | |
| 700 | if (noJavaMsg==undefined) var noJavaMsg = | |
| 701 | "You do not have Java applets enabled in your web browser, or your browser is blocking this applet.<br />\n" + | |
| 702 | "Check the warning message from your browser and/or enable Java applets in<br />\n" + | |
| 703 | "your web browser preferences, or install the Java Runtime Environment from <a href='http://www.java.com'>www.java.com</a><br />"; | |
| 704 | if (noJavaMsg2==undefined) var noJavaMsg2 = | |
| 705 | "You do not have the<br />\n" + | |
| 706 | "Java Runtime Environment<br />\n" + | |
| 707 | "installed for applet support.<br />\n" + | |
| 708 | "Visit <a href='http://www.java.com'>www.java.com</a>"; | |
| 709 | function _jmolApplet(size, inlineModel, script, nameSuffix) { | |
| 710 | /* AngelH, mar2007 | |
| 711 | Fixed percent / pixel business, to avoid browser errors: | |
| 712 | put "px" where needed, avoid where not. | |
| 713 | */ | |
| 714 | with (_jmol) { | |
| 715 | if (! nameSuffix) | |
| 716 | nameSuffix = appletCount; | |
| 717 | appletSuffixes.push(nameSuffix); | |
| 718 | ++appletCount; | |
| 719 | if (! script) | |
| 720 | script = "select *"; | |
| 721 | var sz = _jmolGetAppletSize(size); | |
| 722 | var widthAndHeight = " width='" + sz[0] + "' height='" + sz[1] + "' "; | |
| 723 | var tHeader, tFooter; | |
| 724 | if (!codebase) | |
| 725 | jmolInitialize("."); | |
| 726 | if (useIEObject || useHtml4Object) { | |
| 727 | params.name = 'jmolApplet' + nameSuffix; | |
| 728 | params.archive = archivePath; | |
| 729 | params.mayscript = 'true'; | |
| 730 | params.codebase = codebase; | |
| 731 | } | |
| 732 | if (useIEObject) { // use MSFT IE6 object tag with .cab file reference | |
| 733 | winCodebase = (windowsCabUrl ? " codebase='" + windowsCabUrl + "'\n" : ""); | |
| 734 | params.code = 'JmolApplet'; | |
| 735 | tHeader = | |
| 736 | "<object name='jmolApplet" + nameSuffix + | |
| 737 | "' id='jmolApplet" + nameSuffix + "' " + appletCssText + "\n" + | |
| 738 | " classid='" + windowsClassId + "'\n" + winCodebase + widthAndHeight + ">\n"; | |
| 739 | tFooter = "</object>"; | |
| 740 | } else if (useHtml4Object) { // use HTML4 object tag | |
| 741 | tHeader = | |
| 742 | "<object name='jmolApplet" + nameSuffix + | |
| 743 | "' id='jmolApplet" + nameSuffix + "' " + appletCssText + "\n" + | |
| 744 | " classid='java:JmolApplet'\n" + | |
| 745 | " type='application/x-java-applet'\n" + | |
| 746 | widthAndHeight + ">\n"; | |
| 747 | tFooter = "</object>"; | |
| 748 | } else { // use applet tag | |
| 749 | tHeader = | |
| 750 | "<applet name='jmolApplet" + nameSuffix + | |
| 751 | "' id='jmolApplet" + nameSuffix + | |
| 752 | "' " + appletCssText + | |
| 753 | " code='JmolApplet'" + | |
| 754 | " archive='" + archivePath + "' codebase='" + codebase + "'\n" + | |
| 755 | widthAndHeight + | |
| 756 | " mayscript='true'>\n"; | |
| 757 | tFooter = "</applet>"; | |
| 758 | } | |
| 759 | var visitJava; | |
| 760 | if (isIEWin || useHtml4Object) { | |
| 761 | var szX = "width:" + sz[0] | |
| 762 | if ( szX.indexOf("%")==-1 ) szX+="px" | |
| 763 | var szY = "height:" + sz[1] | |
| 764 | if ( szY.indexOf("%")==-1 ) szY+="px" | |
| 765 | visitJava = | |
| 766 | "<p style='background-color:yellow; color:black; " + | |
| 767 | szX + ";" + szY + ";" + | |
| 768 | // why doesn't this vertical-align work? | |
| 769 | "text-align:center;vertical-align:middle;'>\n" + | |
| 770 | noJavaMsg + | |
| 771 | "</p>"; | |
| 772 | } else { | |
| 773 | visitJava = | |
| 774 | "<table bgcolor='yellow'><tr>" + | |
| 775 | "<td align='center' valign='middle' " + widthAndHeight + "><font color='black'>\n" + | |
| 776 | noJavaMsg2 + | |
| 777 | "</font></td></tr></table>"; | |
| 778 | } | |
| 779 | params.loadInline = (inlineModel ? inlineModel : ""); | |
| 780 | params.script = (script ? _jmolSterilizeScript(script) : ""); | |
| 781 | var t = tHeader + _jmolParams() + visitJava + tFooter; | |
| 782 | jmolSetTarget(nameSuffix); | |
| 783 | ready["jmolApplet" + nameSuffix] = false; | |
| 784 | if (_jmol.debugAlert) | |
| 785 | alert(t); | |
| 786 | return _jmolDocumentWrite(t); | |
| 787 | } | |
| 788 | } | |
| 789 | ||
| 790 | function _jmolParams() { | |
| 791 | var t = ""; | |
| 792 | for (i in _jmol.params) | |
| 793 | if(_jmol.params[i]!="") | |
| 794 | t+=" <param name='"+i+"' value='"+_jmol.params[i]+"' />\n"; | |
| 795 | return t | |
| 796 | } | |
| 797 | ||
| 798 | function _jmolInitCheck() { | |
| 799 | if (_jmol.initChecked) | |
| 800 | return; | |
| 801 | _jmol.initChecked = true; | |
| 802 | jmolInitialize(defaultdir, defaultjar) | |
| 803 | } | |
| 804 | ||
| 805 | function _jmolCheckBrowser() { | |
| 806 | with (_jmol) { | |
| 807 | if (browserChecked) | |
| 808 | return; | |
| 809 | browserChecked = true; | |
| 810 | ||
| 811 | if (isFullyCompliant) | |
| 812 | return true; | |
| 813 | ||
| 814 | if (checkBrowserAction == "redirect") | |
| 815 | location.href = checkBrowserUrlOrMessage; | |
| 816 | else if (checkBrowserAction == "popup") | |
| 817 | _jmolPopup(checkBrowserUrlOrMessage); | |
| 818 | else { | |
| 819 | var msg = checkBrowserUrlOrMessage; | |
| 820 | if (msg == null) | |
| 821 | msg = "Your web browser is not fully compatible with Jmol\n\n" + | |
| 822 | "browser: " + browser + | |
| 823 | " version: " + browserVersion + | |
| 824 | " os: " + os + | |
| 825 | "\n\n" + ua; | |
| 826 | alert(msg); | |
| 827 | } | |
| 828 | } | |
| 829 | return false; | |
| 830 | } | |
| 831 | ||
| 832 | function _jmolDocumentWrite(text) { | |
| 833 | if (_jmol.currentDocument) | |
| 834 | _jmol.currentDocument.write(text); | |
| 835 | return text; | |
| 836 | } | |
| 837 | ||
| 838 | function _jmolPopup(url) { | |
| 839 | var popup = window.open(url, "JmolPopup", | |
| 840 | "left=150,top=150,height=400,width=600," + | |
| 841 | "directories=yes,location=yes,menubar=yes," + | |
| 842 | "toolbar=yes," + | |
| 843 | "resizable=yes,scrollbars=yes,status=yes"); | |
| 844 | if (popup.focus) | |
| 845 | poup.focus(); | |
| 846 | } | |
| 847 | ||
| 848 | function _jmolReadyCallback(name) { | |
| 849 | if (_jmol.debugAlert) | |
| 850 | alert(name + " is ready"); | |
| 851 | _jmol.ready["" + name] = true; | |
| 852 | } | |
| 853 | ||
| 854 | function _jmolSterilizeScript(script) { | |
| 855 | var inlineScript = script.replace(/'/g, "'"); | |
| 856 | if (_jmol.debugAlert) | |
| 857 | alert("script:\n" + inlineScript); | |
| 858 | return inlineScript; | |
| 859 | } | |
| 860 | ||
| 861 | function _jmolSterilizeInline(model) { | |
| 862 | var inlineModel = | |
| 863 | model.replace(/\r|\n|\r\n/g, "|").replace(/'/g, "'"); | |
| 864 | if (_jmol.debugAlert) | |
| 865 | alert("inline model:\n" + inlineModel); | |
| 866 | return inlineModel; | |
| 867 | } | |
| 868 | ||
| 869 | /* AngelH, mar2007: | |
| 870 | By (re)setting this variable in the webpage before calling jmolApplet(), limits for applet size can be overriden. | |
| 871 | */ | |
| 872 | ||
| 873 | /* hansonr, jun2007: | |
| 874 | 2048 standard for GeoWall (http://geowall.geo.lsa.umich.edu/home.html) | |
| 875 | */ | |
| 876 | ||
| 877 | if (allowedJmolSize==undefined) var allowedJmolSize = [1, 2048, 300] // min, max, default (pixels) | |
| 878 | function _jmolGetAppletSize(size) { | |
| 879 | /* AngelH, mar2007 | |
| 880 | Accepts single number or 2-value array, each one can be either: | |
| 881 | percent (text string ending %), decimal 0 to 1 (percent/100), number, or text string (interpreted as nr.) | |
| 882 | Size is now returned as string or number, no "px". | |
| 883 | */ | |
| 884 | var width, height; | |
| 885 | if ( (typeof size) == "object" && size != null ) { | |
| 886 | width = size[0]; height = size[1]; | |
| 887 | } else { | |
| 888 | width = height = size; | |
| 889 | } | |
| 890 | // if percent, leave it as it is: | |
| 891 | if ( width.toString().charAt(width.toString().length-1) != "%" ) { | |
| 892 | width = parseFloat(width); // convert to nr., or strip text, or make zero | |
| 893 | if ( width <= 1 && width > 0 ) { width = (width*100)+"%" } // decimal: convert to percent and quit | |
| 894 | else if ( width >= allowedJmolSize[0] && width <= allowedJmolSize[1] ) { width = parseInt(width) } // accept only that range (pixels) | |
| 895 | else { width = allowedJmolSize[2] } // default size 300 pixels | |
| 896 | } | |
| 897 | if ( height.toString().charAt(height.toString().length-1) != "%" ) { | |
| 898 | height = parseFloat(height); | |
| 899 | if ( height <= 1 && height > 0 ) { height = (height*100)+"%" } | |
| 900 | else if ( height >= allowedJmolSize[0] && height <= allowedJmolSize[1] ) { height = parseInt(height) } | |
| 901 | else { height = allowedJmolSize[2] } | |
| 902 | } | |
| 903 | return [width, height]; | |
| 904 | } | |
| 905 | ||
| 906 | function _jmolRadio(script, labelHtml, isChecked, separatorHtml, groupName, id, title) { | |
| 907 | ++_jmol.radioCount; | |
| 908 | if (groupName == undefined || groupName == null) | |
| 909 | groupName = "jmolRadioGroup" + (_jmol.radioGroupCount - 1); | |
| 910 | if (!script) | |
| 911 | return ""; | |
| 912 | if (labelHtml == undefined || labelHtml == null) | |
| 913 | labelHtml = script.substring(0, 32); | |
| 914 | if (! separatorHtml) | |
| 915 | separatorHtml = ""; | |
| 916 | var scriptIndex = _jmolAddScript(script); | |
| 917 | var eospan = "</span>" | |
| 918 | var t = "<span id=\"span_"+id+"\""+(title ? " title =\"" + title + "\"":"")+"><input name='" | |
| 919 | + groupName + "' id='"+id+"' type='radio' onClick='_jmolClick(" + | |
| 920 | scriptIndex + _jmol.targetText + ");return true;' onMouseover='_jmolMouseOver(" + | |
| 921 | scriptIndex + ");return true;' onMouseout='_jmolMouseOut()' " + | |
| 922 | (isChecked ? "checked " : "") + _jmol.radioCssText + "/>" | |
| 923 | if (labelHtml.toLowerCase().indexOf("<td>")>=0) { | |
| 924 | t += eospan | |
| 925 | eospan = ""; | |
| 926 | } | |
| 927 | t += "<label for=\"" + id + "\">" + labelHtml + "</label>" +eospan + separatorHtml; | |
| 928 | ||
| 929 | return t; | |
| 930 | } | |
| 931 | ||
| 932 | function _jmolFindApplet(target) { | |
| 933 | // first look for the target in the current window | |
| 934 | var applet = _jmolFindAppletInWindow(_jmol.appletWindow != null ? _jmol.appletWindow : window, target); | |
| 935 | // THEN look for the target in child frames | |
| 936 | if (applet == undefined) | |
| 937 | applet = _jmolSearchFrames(window, target); | |
| 938 | // FINALLY look for the target in sibling frames | |
| 939 | if (applet == undefined) | |
| 940 | applet = _jmolSearchFrames(top, target); // look starting in top frame | |
| 941 | return applet; | |
| 942 | } | |
| 943 | ||
| 944 | function _jmolGetApplet(targetSuffix){ | |
| 945 | var target = "jmolApplet" + (targetSuffix ? targetSuffix : "0"); | |
| 946 | var applet = _jmolFindApplet(target); | |
| 947 | if (applet) return applet | |
| 948 | if(!_jmol.alerted)alert("could not find applet " + target); | |
| 949 | _jmol.alerted = true; | |
| 950 | return null | |
| 951 | } | |
| 952 | ||
| 953 | function _jmolSearchFrames(win, target) { | |
| 954 | var applet; | |
| 955 | var frames = win.frames; | |
| 956 | if (frames && frames.length) { // look in all the frames below this window | |
| 957 | try{ | |
| 958 | for (var i = 0; i < frames.length; ++i) { | |
| 959 | applet = _jmolSearchFrames(frames[i], target); | |
| 960 | if (applet) | |
| 961 | return applet; | |
| 962 | } | |
| 963 | }catch(e) { | |
| 964 | if (_jmol.debugAlert) | |
| 965 | alert("Jmol.js _jmolSearchFrames cannot access " + win.name + ".frame[" + i + "] consider using jmolSetAppletWindow()") | |
| 966 | } | |
| 967 | } | |
| 968 | return applet = _jmolFindAppletInWindow(win, target) | |
| 969 | } | |
| 970 | ||
| 971 | function _jmolFindAppletInWindow(win, target) { | |
| 972 | var doc = win.document; | |
| 973 | // getElementById fails on MacOSX Safari & Mozilla | |
| 974 | if (_jmol.useHtml4Object || _jmol.useIEObject) | |
| 975 | return doc.getElementById(target); | |
| 976 | else if (doc.applets) | |
| 977 | return doc.applets[target]; | |
| 978 | else | |
| 979 | return doc[target]; | |
| 980 | } | |
| 981 | ||
| 982 | function _jmolAddScript(script) { | |
| 983 | if (! script) | |
| 984 | return 0; | |
| 985 | var index = _jmol.scripts.length; | |
| 986 | _jmol.scripts[index] = script; | |
| 987 | return index; | |
| 988 | } | |
| 989 | ||
| 990 | function _jmolClick(scriptIndex, targetSuffix, elementClicked) { | |
| 991 | _jmol.element = elementClicked; | |
| 992 | jmolScript(_jmol.scripts[scriptIndex], targetSuffix); | |
| 993 | } | |
| 994 | ||
| 995 | function _jmolMenuSelected(menuObject, targetSuffix) { | |
| 996 | var scriptIndex = menuObject.value; | |
| 997 | if (scriptIndex != undefined) { | |
| 998 | jmolScript(_jmol.scripts[scriptIndex], targetSuffix); | |
| 999 | return; | |
| 1000 | } | |
| 1001 | var len = menuObject.length; | |
| 1002 | if (typeof len == "number") { | |
| 1003 | for (var i = 0; i < len; ++i) { | |
| 1004 | if (menuObject[i].selected) { | |
| 1005 | _jmolClick(menuObject[i].value, targetSuffix); | |
| 1006 | return; | |
| 1007 | } | |
| 1008 | } | |
| 1009 | } | |
| 1010 | alert("?Que? menu selected bug #8734"); | |
| 1011 | } | |
| 1012 | ||
| 1013 | ||
| 1014 | _jmol.checkboxMasters = {}; | |
| 1015 | _jmol.checkboxItems = {}; | |
| 1016 | ||
| 1017 | function jmolSetCheckboxGroup(chkMaster,chkBox) { | |
| 1018 | var id = chkMaster; | |
| 1019 | if(typeof(id)=="number")id = "jmolCheckbox" + id; | |
| 1020 | chkMaster = document.getElementById(id); | |
| 1021 | if (!chkMaster)alert("jmolSetCheckboxGroup: master checkbox not found: " + id); | |
| 1022 | var m = _jmol.checkboxMasters[id] = {}; | |
| 1023 | m.chkMaster = chkMaster; | |
| 1024 | m.chkGroup = {}; | |
| 1025 | for (var i = 1; i < arguments.length; i++){ | |
| 1026 | var id = arguments[i]; | |
| 1027 | if(typeof(id)=="number")id = "jmolCheckbox" + id; | |
| 1028 | checkboxItem = document.getElementById(id); | |
| 1029 | if (!checkboxItem)alert("jmolSetCheckboxGroup: group checkbox not found: " + id); | |
| 1030 | m.chkGroup[id] = checkboxItem; | |
| 1031 | _jmol.checkboxItems[id] = m; | |
| 1032 | } | |
| 1033 | } | |
| 1034 | ||
| 1035 | function _jmolNotifyMaster(m){ | |
| 1036 | //called when a group item is checked | |
| 1037 | var allOn = true; | |
| 1038 | var allOff = true; | |
| 1039 | for (var chkBox in m.chkGroup){ | |
| 1040 | if(m.chkGroup[chkBox].checked) | |
| 1041 | allOff = false; | |
| 1042 | else | |
| 1043 | allOn = false; | |
| 1044 | } | |
| 1045 | if (allOn)m.chkMaster.checked = true; | |
| 1046 | if (allOff)m.chkMaster.checked = false; | |
| 1047 | if ((allOn || allOff) && _jmol.checkboxItems[m.chkMaster.id]) | |
| 1048 | _jmolNotifyMaster(_jmol.checkboxItems[m.chkMaster.id]) | |
| 1049 | } | |
| 1050 | ||
| 1051 | function _jmolNotifyGroup(m, isOn){ | |
| 1052 | //called when a master item is checked | |
| 1053 | for (var chkBox in m.chkGroup){ | |
| 1054 | var item = m.chkGroup[chkBox] | |
| 1055 | item.checked = isOn; | |
| 1056 | if (_jmol.checkboxMasters[item.id]) | |
| 1057 | _jmolNotifyGroup(_jmol.checkboxMasters[item.id], isOn) | |
| 1058 | } | |
| 1059 | } | |
| 1060 | ||
| 1061 | function _jmolCbClick(ckbox, whenChecked, whenUnchecked, targetSuffix) { | |
| 1062 | _jmol.control = ckbox | |
| 1063 | _jmolClick(ckbox.checked ? whenChecked : whenUnchecked, targetSuffix); | |
| 1064 | if(_jmol.checkboxMasters[ckbox.id]) | |
| 1065 | _jmolNotifyGroup(_jmol.checkboxMasters[ckbox.id], ckbox.checked) | |
| 1066 | if(_jmol.checkboxItems[ckbox.id]) | |
| 1067 | _jmolNotifyMaster(_jmol.checkboxItems[ckbox.id]) | |
| 1068 | } | |
| 1069 | ||
| 1070 | function _jmolCbOver(ckbox, whenChecked, whenUnchecked) { | |
| 1071 | window.status = _jmol.scripts[ckbox.checked ? whenUnchecked : whenChecked]; | |
| 1072 | } | |
| 1073 | ||
| 1074 | function _jmolMouseOver(scriptIndex) { | |
| 1075 | window.status = _jmol.scripts[scriptIndex]; | |
| 1076 | } | |
| 1077 | ||
| 1078 | function _jmolMouseOut() { | |
| 1079 | window.status = " "; | |
| 1080 | return true; | |
| 1081 | } | |
| 1082 | ||
| 1083 | function _jmolSetCodebase(codebase) { | |
| 1084 | _jmol.codebase = codebase ? codebase : "."; | |
| 1085 | if (_jmol.debugAlert) | |
| 1086 | alert("jmolCodebase=" + _jmol.codebase); | |
| 1087 | } | |
| 1088 | ||
| 1089 | function _jmolOnloadResetForms() { | |
| 1090 | // must be evaluated ONLY once | |
| 1091 | _jmol.previousOnloadHandler = window.onload; | |
| 1092 | window.onload = | |
| 1093 | function() { | |
| 1094 | with (_jmol) { | |
| 1095 | if (buttonCount+checkboxCount+menuCount+radioCount+radioGroupCount > 0) { | |
| 1096 | var forms = document.forms; | |
| 1097 | for (var i = forms.length; --i >= 0; ) | |
| 1098 | forms[i].reset(); | |
| 1099 | } | |
| 1100 | if (previousOnloadHandler) | |
| 1101 | previousOnloadHandler(); | |
| 1102 | } | |
| 1103 | } | |
| 1104 | } | |
| 1105 | ||
| 1106 | //////////////////////////////////// | |
| 1107 | /////extensions for getProperty///// | |
| 1108 | //////////////////////////////////// | |
| 1109 | ||
| 1110 | ||
| 1111 | function _jmolEvalJSON(s,key){ | |
| 1112 | s=s+"" | |
| 1113 | if(!s)return [] | |
| 1114 | if(s.charAt(0)!="{"){ | |
| 1115 | if(s.indexOf(" | ")>=0)s=s.replace(/\ \|\ /g, "\n") | |
| 1116 | return s | |
| 1117 | } | |
| 1118 | var A = eval("("+s+")") | |
| 1119 | if(!A)return | |
| 1120 | if(key && A[key])A=A[key] | |
| 1121 | return A | |
| 1122 | } | |
| 1123 | ||
| 1124 | function _jmolEnumerateObject(A,key){ | |
| 1125 | var sout="" | |
| 1126 | if(typeof(A) == "string" && A!="null"){ | |
| 1127 | sout+="\n"+key+"=\""+A+"\"" | |
| 1128 | }else if(!isNaN(A)||A==null){ | |
| 1129 | sout+="\n"+key+"="+(A+""==""?"null":A) | |
| 1130 | }else if(A.length){ | |
| 1131 | sout+=key+"=[]" | |
| 1132 | for(var i=0;i<A.length;i++){ | |
| 1133 | sout+="\n" | |
| 1134 | if(typeof(A[i]) == "object"||typeof(A[i]) == "array"){ | |
| 1135 | sout+=_jmolEnumerateObject(A[i],key+"["+i+"]") | |
| 1136 | }else{ | |
| 1137 | sout+=key+"["+i+"]="+(typeof(A[i]) == "string" && A[i]!="null"?"\""+A[i].replace(/\"/g,"\\\"")+"\"":A[i]) | |
| 1138 | } | |
| 1139 | } | |
| 1140 | }else{ | |
| 1141 | if(key != ""){ | |
| 1142 | sout+=key+"={}" | |
| 1143 | key+="." | |
| 1144 | } | |
| 1145 | ||
| 1146 | for(var i in A){ | |
| 1147 | sout+="\n" | |
| 1148 | if(typeof(A[i]) == "object"||typeof(A[i]) == "array"){ | |
| 1149 | sout+=_jmolEnumerateObject(A[i],key+i) | |
| 1150 | }else{ | |
| 1151 | sout+=key+i+"="+(typeof(A[i]) == "string" && A[i]!="null"?"\""+A[i].replace(/\"/g,"\\\"")+"\"":A[i]) | |
| 1152 | } | |
| 1153 | } | |
| 1154 | } | |
| 1155 | return sout | |
| 1156 | } | |
| 1157 | ||
| 1158 | ||
| 1159 | function _jmolSortKey0(a,b){ | |
| 1160 | return (a[0]<b[0]?1:a[0]>b[0]?-1:0) | |
| 1161 | } | |
| 1162 | ||
| 1163 | function _jmolSortMessages(A){ | |
| 1164 | if(!A || typeof(A)!="object")return [] | |
| 1165 | var B = [] | |
| 1166 | for(var i=A.length-1;i>=0;i--)for(var j=0;j<A[i].length;j++)B[B.length]=A[i][j] | |
| 1167 | if(B.length == 0) return | |
| 1168 | B=B.sort(_jmolSortKey0) | |
| 1169 | return B | |
| 1170 | } | |
| 1171 | ||
| 1172 | /////////additional extensions ////////// | |
| 1173 | ||
| 1174 | ||
| 1175 | function _jmolDomScriptLoad(URL){ | |
| 1176 | //open(URL) //to debug | |
| 1177 | _jmol.servercall=URL | |
| 1178 | var node = document.getElementById("_jmolScriptNode") | |
| 1179 | if (node && _jmol.browser!="msie"){ | |
| 1180 | document.getElementsByTagName("HEAD")[0].removeChild(node) | |
| 1181 | node=null | |
| 1182 | } | |
| 1183 | if (node) { | |
| 1184 | node.setAttribute("src",URL) | |
| 1185 | } else { | |
| 1186 | node=document.createElement("script") | |
| 1187 | node.setAttribute("id","_jmolScriptNode") | |
| 1188 | node.setAttribute("type","text/javascript") | |
| 1189 | node.setAttribute("src",URL) | |
| 1190 | document.getElementsByTagName("HEAD")[0].appendChild(node) | |
| 1191 | } | |
| 1192 | } | |
| 1193 | ||
| 1194 | ||
| 1195 | function _jmolExtractPostData(url){ | |
| 1196 | S=url.split("&POST:") | |
| 1197 | var s="" | |
| 1198 | for(var i=1;i<S.length;i++){ | |
| 1199 | KV=S[i].split("=") | |
| 1200 | s+="&POSTKEY"+i+"="+KV[0] | |
| 1201 | s+="&POSTVALUE"+i+"="+KV[1] | |
| 1202 | } | |
| 1203 | return "&url="+escape(S[0])+s | |
| 1204 | } | |
| 1205 | ||
| 1206 | function _jmolLoadModel(targetSuffix,remoteURL,array,isError,errorMessage){ | |
| 1207 | //called by server, but in client | |
| 1208 | //overload this function to customize return | |
| 1209 | _jmol.remoteURL=remoteURL | |
| 1210 | if(isError)alert(errorMessage) | |
| 1211 | jmolLoadInlineScript(array.join("\n"),_jmol.optionalscript,targetSuffix) | |
| 1212 | } | |
| 1213 | ||
| 1214 | //////////user property/status functions///////// | |
| 1215 | ||
| 1216 | function jmolGetStatus(strStatus,targetSuffix){ | |
| 1217 | return _jmolSortMessages(jmolGetPropertyAsArray("jmolStatus",strStatus,targetSuffix)) | |
| 1218 | } | |
| 1219 | ||
| 1220 | function jmolGetPropertyAsArray(sKey,sValue,targetSuffix) { | |
| 1221 | return _jmolEvalJSON(jmolGetPropertyAsJSON(sKey,sValue,targetSuffix),sKey) | |
| 1222 | } | |
| 1223 | ||
| 1224 | function jmolGetPropertyAsString(sKey,sValue,targetSuffix) { | |
| 1225 | var applet = _jmolGetApplet(targetSuffix); | |
| 1226 | if(!sValue)sValue="" | |
| 1227 | return (applet ? applet.getPropertyAsString(sKey,sValue) + "" : "") | |
| 1228 | } | |
| 1229 | ||
| 1230 | function jmolGetPropertyAsJSON(sKey,sValue,targetSuffix) { | |
| 1231 | if(!sValue)sValue = "" | |
| 1232 | var applet = _jmolGetApplet(targetSuffix); | |
| 1233 | try { | |
| 1234 | return (applet ? applet.getPropertyAsJSON(sKey,sValue) + "" : "") | |
| 1235 | } catch(e) { | |
| 1236 | return "" | |
| 1237 | } | |
| 1238 | } | |
| 1239 | ||
| 1240 | function jmolGetPropertyAsJavaObject(sKey,sValue,targetSuffix) { | |
| 1241 | if(!sValue)sValue = "" | |
| 1242 | var applet = _jmolGetApplet(targetSuffix); | |
| 1243 | return (applet ? applet.getProperty(sKey,sValue) : null) | |
| 1244 | } | |
| 1245 | ||
| 1246 | ||
| 1247 | function jmolDecodeJSON(s) { | |
| 1248 | return _jmolEnumerateObject(_jmolEvalJSON(s),"") | |
| 1249 | } | |
| 1250 | ||
| 1251 | ||
| 1252 | ///////// synchronous scripting //////// | |
| 1253 | ||
| 1254 | function jmolScriptWait(script, targetSuffix) { | |
| 1255 | if(!targetSuffix)targetSuffix="0" | |
| 1256 | var Ret=jmolScriptWaitAsArray(script, targetSuffix) | |
| 1257 | var s = "" | |
| 1258 | for(var i=Ret.length;--i>=0;) | |
| 1259 | for(var j=0;j< Ret[i].length;j++) | |
| 1260 | s+=Ret[i][j]+"\n" | |
| 1261 | return s | |
| 1262 | } | |
| 1263 | ||
| 1264 | function jmolScriptWaitOutput(script, targetSuffix) { | |
| 1265 | if(!targetSuffix)targetSuffix="0" | |
| 1266 | var ret = "" | |
| 1267 | try{ | |
| 1268 | if (script) { | |
| 1269 | _jmolCheckBrowser(); | |
| 1270 | var applet=_jmolGetApplet(targetSuffix); | |
| 1271 | if (applet) ret += applet.scriptWaitOutput(script); | |
| 1272 | } | |
| 1273 | }catch(e){ | |
| 1274 | } | |
| 1275 | return ret; | |
| 1276 | } | |
| 1277 | ||
| 1278 | function jmolEvaluate(molecularMath, targetSuffix) { | |
| 1279 | ||
| 1280 | //carries out molecular math on a model | |
| 1281 | ||
| 1282 | if(!targetSuffix)targetSuffix="0" | |
| 1283 | var result = "" + jmolGetPropertyAsJavaObject("evaluate", molecularMath, targetSuffix); | |
| 1284 | var s = result.replace(/\-*\d+/,"") | |
| 1285 | if (s == "" && !isNaN(parseInt(result)))return parseInt(result); | |
| 1286 | var s = result.replace(/\-*\d*\.\d*/,"") | |
| 1287 | if (s == "" && !isNaN(parseFloat(result)))return parseFloat(result); | |
| 1288 | return result; | |
| 1289 | } | |
| 1290 | ||
| 1291 | function jmolScriptEcho(script, targetSuffix) { | |
| 1292 | // returns a newline-separated list of all echos from a script | |
| 1293 | if(!targetSuffix)targetSuffix="0" | |
| 1294 | var Ret=jmolScriptWaitAsArray(script, targetSuffix) | |
| 1295 | var s = "" | |
| 1296 | for(var i=Ret.length;--i>=0;) | |
| 1297 | for(var j=Ret[i].length;--j>=0;) | |
| 1298 | if (Ret[i][j][1] == "scriptEcho")s+=Ret[i][j][3]+"\n" | |
| 1299 | return s.replace(/ \| /g, "\n") | |
| 1300 | } | |
| 1301 | ||
| 1302 | ||
| 1303 | function jmolScriptMessage(script, targetSuffix) { | |
| 1304 | // returns a newline-separated list of all messages from a script, ending with "script completed\n" | |
| 1305 | if(!targetSuffix)targetSuffix="0" | |
| 1306 | var Ret=jmolScriptWaitAsArray(script, targetSuffix) | |
| 1307 | var s = "" | |
| 1308 | for(var i=Ret.length;--i>=0;) | |
| 1309 | for(var j=Ret[i].length;--j>=0;) | |
| 1310 | if (Ret[i][j][1] == "scriptStatus")s+=Ret[i][j][3]+"\n" | |
| 1311 | return s.replace(/ \| /g, "\n") | |
| 1312 | } | |
| 1313 | ||
| 1314 | ||
| 1315 | function jmolScriptWaitAsArray(script, targetSuffix) { | |
| 1316 | var ret = "" | |
| 1317 | try{ | |
| 1318 | jmolGetStatus("scriptEcho,scriptMessage,scriptStatus,scriptError",targetSuffix) | |
| 1319 | if (script) { | |
| 1320 | _jmolCheckBrowser(); | |
| 1321 | var applet=_jmolGetApplet(targetSuffix); | |
| 1322 | if (applet) ret += applet.scriptWait(script); | |
| 1323 | ret = _jmolEvalJSON(ret,"jmolStatus") | |
| 1324 | if(typeof ret == "object") | |
| 1325 | return ret | |
| 1326 | } | |
| 1327 | }catch(e){ | |
| 1328 | } | |
| 1329 | return [[ret]] | |
| 1330 | } | |
| 1331 | ||
| 1332 | ||
| 1333 | ||
| 1334 | //////////// save/restore orientation ///////////// | |
| 1335 | ||
| 1336 | function jmolSaveOrientation(id, targetSuffix) { | |
| 1337 | if(!targetSuffix)targetSuffix="0" | |
| 1338 | return _jmol["savedOrientation"+id] = jmolGetPropertyAsArray("orientationInfo","info",targetSuffix).moveTo | |
| 1339 | } | |
| 1340 | ||
| 1341 | function jmolRestoreOrientation(id, targetSuffix) { | |
| 1342 | if(!targetSuffix)targetSuffix="0" | |
| 1343 | var s=_jmol["savedOrientation"+id] | |
| 1344 | if (!s || s == "")return | |
| 1345 | s=s.replace(/1\.0/,"0") | |
| 1346 | return jmolScriptWait(s,targetSuffix) | |
| 1347 | } | |
| 1348 | ||
| 1349 | function jmolRestoreOrientationDelayed(id, delay, targetSuffix) { | |
| 1350 | if(arguments.length < 2)delay=1; | |
| 1351 | if(!targetSuffix)targetSuffix="0" | |
| 1352 | var s=_jmol["savedOrientation"+id] | |
| 1353 | if (!s || s == "")return | |
| 1354 | s=s.replace(/1\.0/,delay) | |
| 1355 | return jmolScriptWait(s,targetSuffix) | |
| 1356 | } | |
| 1357 | ||
| 1358 | //////////// add parameter ///////////// | |
| 1359 | /* | |
| 1360 | * for adding callbacks or other parameters. Use: | |
| 1361 | ||
| 1362 | jmolSetDocument(0) | |
| 1363 | var s= jmolApplet(....) | |
| 1364 | s = jmolAppletAddParam(s,"messageCallback", "myFunctionName") | |
| 1365 | document.write(s) | |
| 1366 | jmolSetDocument(document) // if you want to then write buttons and such normally | |
| 1367 | ||
| 1368 | */ | |
| 1369 | ||
| 1370 | function jmolAppletAddParam(appletCode,name,value){ | |
| 1371 | if(value == "")return appletCode | |
| 1372 | return appletCode.replace(/\<param/,"\n<param name='"+name+"' value='"+value+"' />\n<param") | |
| 1373 | } | |
| 1374 | ||
| 1375 | ///////////////auto load Research Consortium for Structural Biology (RCSB) data /////////// | |
| 1376 | ||
| 1377 | function jmolLoadAjax_STOLAF_RCSB(fileformat,pdbid,optionalscript,targetSuffix){ | |
| 1378 | ||
| 1379 | if(!_jmol.thismodel)_jmol.thismodel = "1crn" | |
| 1380 | if(!_jmol.serverURL)_jmol.serverURL="http://fusion.stolaf.edu/chemistry/jmol/getajaxjs.cfm" | |
| 1381 | if(!_jmol.RCSBserver)_jmol.RCSBserver="http://www.rcsb.org" | |
| 1382 | if(!_jmol.defaultURL_RCSB)_jmol.defaultURL_RCSB=_jmol.RCSBserver+"/pdb/files/1CRN.CIF" | |
| 1383 | if(!fileformat)fileformat="PDB" | |
| 1384 | if(!pdbid)pdbid=prompt("Enter a 4-digit PDB ID:",_jmol.thismodel) | |
| 1385 | if(!pdbid || pdbid.length != 4)return "" | |
| 1386 | if(!targetSuffix)targetSuffix="0" | |
| 1387 | if(!optionalscript)optionalscript="" | |
| 1388 | var url=_jmol.defaultURL_RCSB.replace(/1CRN/g,pdbid.toUpperCase()) | |
| 1389 | if(fileformat!="CIF")url=url.replace(/CIF/,fileformat) | |
| 1390 | _jmol.optionalscript=optionalscript | |
| 1391 | _jmol.thismodel=pdbid | |
| 1392 | _jmol.thistargetsuffix=targetSuffix | |
| 1393 | _jmol.thisurl=url | |
| 1394 | _jmol.modelArray = [] | |
| 1395 | url=_jmol.serverURL+"?returnfunction=_jmolLoadModel&returnArray=_jmol.modelArray&id="+targetSuffix+_jmolExtractPostData(url) | |
| 1396 | _jmolDomScriptLoad(url) | |
| 1397 | return url | |
| 1398 | } | |
| 1399 | ||
| 1400 | /////////////// St. Olaf College AJAX server -- ANY URL /////////// | |
| 1401 | ||
| 1402 | function jmolLoadAjax_STOLAF_ANY(url, userid, optionalscript,targetSuffix){ | |
| 1403 | _jmol.serverURL="http://fusion.stolaf.edu/chemistry/jmol/getajaxjs.cfm" | |
| 1404 | if(!_jmol.thisurlANY)_jmol.thisurlANY = "http://www.stolaf.edu/depts/chemistry/mo/struc/data/ycp3-1.mol" | |
| 1405 | if(!url)url=prompt("Enter any (uncompressed file) URL:", _jmol.thisurlANY) | |
| 1406 | if(!userid)userid="0" | |
| 1407 | if(!targetSuffix)targetSuffix="0" | |
| 1408 | if(!optionalscript)optionalscript="" | |
| 1409 | _jmol.optionalscript=optionalscript | |
| 1410 | _jmol.thistargetsuffix=targetSuffix | |
| 1411 | _jmol.modelArray = [] | |
| 1412 | _jmol.thisurl = url | |
| 1413 | url=_jmol.serverURL+"?returnfunction=_jmolLoadModel&returnArray=_jmol.modelArray&id="+targetSuffix+_jmolExtractPostData(url) | |
| 1414 | _jmolDomScriptLoad(url) | |
| 1415 | } | |
| 1416 | ||
| 1417 | ||
| 1418 | /////////////// Mineralogical Society of America (MSA) data ///////// | |
| 1419 | ||
| 1420 | function jmolLoadAjax_MSA(key,value,optionalscript,targetSuffix){ | |
| 1421 | ||
| 1422 | if(!_jmol.thiskeyMSA)_jmol.thiskeyMSA = "mineral" | |
| 1423 | if(!_jmol.thismodelMSA)_jmol.thismodelMSA = "quartz" | |
| 1424 | if(!_jmol.ajaxURL_MSA)_jmol.ajaxURL_MSA="http://rruff.geo.arizona.edu/AMS/result.php?mineral=quartz&viewing=ajaxjs" | |
| 1425 | if(!key)key=prompt("Enter a field:", _jmol.thiskeyMSA) | |
| 1426 | if(!key)return "" | |
| 1427 | if(!value)value=prompt("Enter a "+key+":", _jmol.thismodelMSA) | |
| 1428 | if(!value)return "" | |
| 1429 | if(!targetSuffix)targetSuffix="0" | |
| 1430 | if(!optionalscript)optionalscript="" | |
| 1431 | if(optionalscript == 1)optionalscript='load "" {1 1 1}' | |
| 1432 | var url=_jmol.ajaxURL_MSA.replace(/mineral/g,key).replace(/quartz/g,value) | |
| 1433 | _jmol.optionalscript=optionalscript | |
| 1434 | _jmol.thiskeyMSA=key | |
| 1435 | _jmol.thismodelMSA=value | |
| 1436 | _jmol.thistargetsuffix=targetSuffix | |
| 1437 | _jmol.thisurl=url | |
| 1438 | _jmol.modelArray = [] | |
| 1439 | loadModel=_jmolLoadModel | |
| 1440 | _jmolDomScriptLoad(url) | |
| 1441 | return url | |
| 1442 | } | |
| 1443 | ||
| 1444 | ||
| 1445 | ||
| 1446 | function jmolLoadAjaxJS(url, userid, optionalscript,targetSuffix){ | |
| 1447 | if(!userid)userid="0" | |
| 1448 | if(!targetSuffix)targetSuffix="0" | |
| 1449 | if(!optionalscript)optionalscript="" | |
| 1450 | _jmol.optionalscript=optionalscript | |
| 1451 | _jmol.thismodel=userid | |
| 1452 | _jmol.thistargetsuffix=targetSuffix | |
| 1453 | _jmol.modelArray = [] | |
| 1454 | _jmol.thisurl = url | |
| 1455 | url+="&returnFunction=_jmolLoadModel&returnArray=_jmol.modelArray&id="+targetSuffix | |
| 1456 | _jmolDomScriptLoad(url) | |
| 1457 | } | |
| 1458 | ||
| 1459 | ||
| 1460 | //// in case Jmol library has already been loaded: | |
| 1461 | ||
| 1462 | }catch(e){} | |
| 1463 | ||
| 1464 | ///////////////moving atoms ////////////// | |
| 1465 | ||
| 1466 | // HIGHLY experimental!! | |
| 1467 | ||
| 1468 | function jmolSetAtomCoord(i,x,y,z,targetSuffix){ | |
| 1469 | _jmolCheckBrowser(); | |
| 1470 | var applet=_jmolGetApplet(targetSuffix); | |
| 1471 | if (applet) applet.getProperty('jmolViewer').setAtomCoord(i,x,y,z) | |
| 1472 | } | |
| 1473 | ||
| 1474 | function jmolSetAtomCoordRelative(i,x,y,z,targetSuffix){ | |
| 1475 | _jmolCheckBrowser(); | |
| 1476 | var applet=_jmolGetApplet(targetSuffix); | |
| 1477 | if (applet) applet.getProperty('jmolViewer').setAtomCoordRelative(i,x,y,z) | |
| 1478 | } | |
| 1479 | ||
| 1480 | ||
| 1481 | ///////////////applet fake for testing buttons///////////// | |
| 1482 | ||
| 1483 | ||
| 1484 | if(document.location.search.indexOf("NOAPPLET")>=0){ | |
| 1485 | jmolApplet = function(w){ | |
| 1486 | var s="<table style='background-color:black' width="+w+"><tr height="+w+">" | |
| 1487 | +"<td align=center valign=center style='background-color:white'>" | |
| 1488 | +"Applet would be here" | |
| 1489 | +"<p><textarea id=fakeApplet rows=5 cols=50></textarea>" | |
| 1490 | +"</td></tr></table>" | |
| 1491 | return _jmolDocumentWrite(s) | |
| 1492 | } | |
| 1493 | ||
| 1494 | _jmolFindApplet = function(){return jmolApplet0} | |
| 1495 | ||
| 1496 | jmolApplet0 = { | |
| 1497 | script: function(script){document.getElementById("fakeApplet").value="\njmolScript:\n"+script} | |
| 1498 | ,scriptWait: function(script){document.getElementById("fakeApplet").value="\njmolScriptWait:\n"+script} | |
| 1499 | ,loadInline: function(data,script){document.getElementById("fakeApplet").value="\njmolLoadInline data:\n"+data+"\n\nscript:\n"+script} | |
| 1500 | } | |
| 1501 | } | |
| 1502 | ||
| 1503 | ||
| 1504 | /////////////////////////////////////////// | |
| 1505 | ||
| 1506 | //new 9:49 AM 3/6/2007: updated 13 Jun 2009 | |
| 1507 | ||
| 1508 | /* | |
| 1509 | Resizes absolutely (pixels) or by percent of window (w or h 0.5 means 50%). | |
| 1510 | targetSuffix is optional and defaults to zero (first applet in page). | |
| 1511 | Both w and h are optional, but needed if you want to use targetSuffix. | |
| 1512 | h defaults to w | |
| 1513 | w defaults to 100% of window | |
| 1514 | If either w or h is between 0 and 1, then it is taken as percent/100. | |
| 1515 | If either w or h is greater than 1, then it is taken as a size (pixels). | |
| 1516 | */ | |
| 1517 | function jmolResize(w,h,targetSuffix) { | |
| 1518 | _jmol.alerted = true; | |
| 1519 | var percentW = (!w ? 100 : w <= 1 && w > 0 ? w * 100 : 0) | |
| 1520 | var percentH = (!h ? percentW : h <= 1 && h > 0 ? h * 100 : 0) | |
| 1521 | if (_jmol.browser=="msie") { | |
| 1522 | var width=document.body.clientWidth; | |
| 1523 | var height=document.body.clientHeight; | |
| 1524 | } else { | |
| 1525 | var netscapeScrollWidth=15; | |
| 1526 | var width=window.innerWidth - netscapeScrollWidth; | |
| 1527 | var height=window.innerHeight-netscapeScrollWidth; | |
| 1528 | } | |
| 1529 | var applet = _jmolGetApplet(targetSuffix); | |
| 1530 | if(!applet)return; | |
| 1531 | applet.style.width = (percentW ? width * percentW/100 : w)+"px" | |
| 1532 | applet.style.height = (percentH ? height * percentH/100 : (h ? h : w))+"px" | |
| 1533 | //title=width + " " + height + " " + (new Date()) | |
| 1534 | } | |
| 1535 |
| 0 | ============================================================================== | |
| 1 | === Jmol === | |
| 2 | ============================================================================== | |
| 3 | ||
| 4 | ||
| 5 | Jmol es un visor de moléculas y un editor; es de código abierto y está | |
| 6 | escrito en Java. | |
| 7 | ||
| 8 | Toda la información está disponible en http://www.jmol.org/ | |
| 9 | ||
| 10 | Las preguntas o comentarios relativos a su uso deben enviarse a | |
| 11 | jmol-users@lists.sourceforge.net (en inglés) | |
| 12 | ||
| 13 | Las preguntas, comentarios y sugerencias relativos a su desarrollo deben | |
| 14 | enviarse a jmol-developers@lists.sf.net (en inglés) | |
| 15 | ||
| 16 | ||
| 17 | Lista de archivos incluidos: | |
| 18 | -------------------- | |
| 19 | ||
| 20 | - LEAME.txt | |
| 21 | Este archivo. | |
| 22 | ||
| 23 | - README.txt | |
| 24 | La versión en inglés de este archivo. | |
| 25 | ||
| 26 | - COPYRIGHT.txt | |
| 27 | Información sobre los derechos de copia. | |
| 28 | ||
| 29 | - LICENSE.txt | |
| 30 | Los términos de uso y distribución de Jmol (licencia GNU LGPL). | |
| 31 | ||
| 32 | - Jmol.jar | |
| 33 | El archivo ejecutable de la aplicación Jmol (un programa escrito en | |
| 34 | Java). Funciona como cualquier otro programa: se abre en su | |
| 35 | propia ventana, se puede redimensionar o minimizar, se puede arrastrar | |
| 36 | y soltar archivos sobre él, tiene una barra superior de menú, puede | |
| 37 | abrir y grabar archivos, etc. Puede ejecutarse desde la línea de comandos | |
| 38 | (particularmente, usando los archivos por lotes que se describen a | |
| 39 | continuación) pero, si Java está correctamente configurado en tu | |
| 40 | sistema, normalmente basta con hacer doble clic en este archivo. | |
| 41 | ||
| 42 | - jmol | |
| 43 | (Un tipo de archivo por lotes para iniciar la aplicación Jmol) | |
| 44 | ||
| 45 | - jmol.bat | |
| 46 | Archivo por lotes para iniciar la aplicación en Windows. | |
| 47 | ||
| 48 | - jmol.mac | |
| 49 | (Un tipo de archivo por lotes para iniciar la aplicación Jmol) | |
| 50 | ||
| 51 | - jmol.sh | |
| 52 | Un archivo de instrucciones para iniciar la aplicación Jmol en | |
| 53 | sistemas de tipo Unix, por ejemplo Linux, BSD, Solaris o | |
| 54 | Cygwin para Windows. | |
| 55 | ||
| 56 | - JmolApplet.jar | |
| 57 | La miniaplicación ("applet"), es decir, una versión del programa | |
| 58 | que sólo funciona cuando está incrustada en una página web. | |
| 59 | Se trata en este caso de un archivo "todo en uno" o "monolítico" | |
| 60 | que se mantiene principalmente por compatibilidad con páginas | |
| 61 | antiguas que lo invoquen explícitamente. El método recomendado | |
| 62 | actualmente es el uso de la versión subdividida (JmolApplet0.jar etc., | |
| 63 | descrita más abajo). En particular, Jmol.js utiliza la versión subdividida. | |
| 64 | Te puede interesar utilizar este archivo si quieres mantener | |
| 65 | sencillo tu sitio web, o si sólo quieres actualizar un archivo jar | |
| 66 | cuando lleguen versiones nuevas de Jmol. Sin embargo, este Jmol se | |
| 67 | cargará algo más lentamente que las versiones subdivididas, puesto | |
| 68 | que es preciso que se descargue al equipo del usuario el programa | |
| 69 | completo, con todos sus componentes, antes de que se pueda mostrar | |
| 70 | una estructura. | |
| 71 | Para llamar a JmolApplet.jar desde Jmol.js: | |
| 72 | a) ponlo en la misma carpeta que contiene la página HTML que lo | |
| 73 | requiere y no uses jmolInitialize() | |
| 74 | o bien | |
| 75 | b) identifícalo explícitamente en jmolInitialize(), por ejemplo: | |
| 76 | jmolInitialize("carpeta-que-contiene-los-archivos-jar", "JmolApplet.jar") | |
| 77 | ||
| 78 | - JmolAppletSigned.jar | |
| 79 | Una versión equivalente de la miniaplicación, pero en este caso | |
| 80 | es una miniaplicación "firmada" o "confiable" (terminología de seguridad | |
| 81 | en el lenguaje Java). Esto significa que para ejecutarse debe previamente | |
| 82 | ser autorizada por el usuario visitante de la página web y, de ser así, | |
| 83 | habrá menos restricciones de seguridad para el acceso a archivos. Por | |
| 84 | ejemplo, podrá acceder a archivos en cualquier parte del ordenador del | |
| 85 | usuario y en cualquier otro servidor web. | |
| 86 | Habitualmente, los usuarios recibirán un aviso prguntándoles si quieren | |
| 87 | "aceptar el certificado" o si "confían" en la miniaplicación; sin embargo, | |
| 88 | esta prestación de seguridad no siempre está activada. Si decides usar | |
| 89 | JmolAppletSigned.jar, debes tener esto en cuenta. | |
| 90 | Aparte de la lectura de archivos, Jmol no utiliza ninguna otra capacidad | |
| 91 | de las miniaplicaciones firmadas, como acceder al portapapeles del sistema | |
| 92 | o grabar archivos. Usa la miniaplicación firmada sólo si sabes lo que estás | |
| 93 | haciendo y has tenido en cuenta las cuestiones de seguridad. | |
| 94 | Para llamar a JmolAppletSigned.jar desde Jmol.js: | |
| 95 | jmolInitialize("carpeta-que-contiene-los-archivos-jar", "JmolAppletSigned.jar") | |
| 96 | ||
| 97 | - Jmol.js | |
| 98 | Esta es la bilioteca de funciones, escrita en el lenguaje JavaScript, | |
| 99 | que ayuda en la preparación de páginas web que usen la miniaplicación | |
| 100 | Jmol sin necesidad de conocer y escribir código detallado específico | |
| 101 | para la miniaplicación. | |
| 102 | Esta biblioteca usa por defecto la versión subdividida de la | |
| 103 | miniaplicación (firmada o no). | |
| 104 | Está documentada en detalle en http://jmol.org/jslibrary/ | |
| 105 | ||
| 106 | - JmolApplet0.jar y | |
| 107 | JmolApplet0(diversosSufijos).jar | |
| 108 | La miniaplicación se divide en varios trozos de acuerdo con su | |
| 109 | funcionalidad, de modo que si una página no precisa determinado | |
| 110 | componente, éste no se descargará desde el servidor. Aun así, se | |
| 111 | recomienda que pongas todos los archivos JmolApplet0*.jar en el | |
| 112 | servidor, incluso si tus páginas no usan sus prestaciones, pues | |
| 113 | tanto el menú emergente como la consola permiten a los usuarios | |
| 114 | acceder a funciones de Jmol que tú no hayas previsto. | |
| 115 | El conjunto de todos estos archivos es equivalente al archivo | |
| 116 | único JmolApplet.jar. | |
| 117 | Esta versión subdividida es la que se usa de forma predeterminada | |
| 118 | si utilizas Jmol.js. Para ello, basta usar la forma más simple de | |
| 119 | jmolInitialize(), indicando sólo la carpeta que contiene el conjunto | |
| 120 | de archivos jar: | |
| 121 | jmolInitialize("carpeta-que-contiene-los-archivos-jar") | |
| 122 | por ejemplo, | |
| 123 | jmolInitialize(".") | |
| 124 | (si los archivos jar están en la misma carpeta que la página web) | |
| 125 | jmolInitialize("../jmol") | |
| 126 | (si los archivos jar están en una carpeta paralela, llamada 'jmol') | |
| 127 | ||
| 128 | - JmolAppletSigned0.jar y | |
| 129 | JmolAppletSigned0(diversosSufijos).jar | |
| 130 | La versión firmada de la miniaplicación subdividida. Esta versión | |
| 131 | permite que el usuario acceda a archivos en cualquier parte de su | |
| 132 | ordenador y en cualquier servidor web. | |
| 133 | Habitualmente, los usuarios recibirán un aviso pidiéndoles que acepten | |
| 134 | el certificado para **cada uno** de los archivos jar que se pueden cargar | |
| 135 | (actualmente, 16). Por esta razón, es probable que esta versión no | |
| 136 | sea de uso habitual. | |
| 137 | El conjunto de todos estos archivos es equivalente al archivo | |
| 138 | único JmolAppletSigned.jar. | |
| 139 | Para llamar a esta versión desde Jmol.js: | |
| 140 | a) jmolInitialize("carpeta-que-contiene-los-archivos-jar", true) | |
| 141 | o bien | |
| 142 | b) jmolInitialize("carpeta-que-contiene-los-archivos-jar", "JmolAppletSigned0.jar") | |
| 143 | ||
| 144 | --------------------------- | |
| 145 | Teniendo en cuenta las descripciones anteriores, observarás que el paquete | |
| 146 | de distribución de Jmol contiene 4 copias completas de la miniaplicación | |
| 147 | (firmada or no, subdividida o no). | |
| 148 | --------------------------- |
| 0 | GNU LESSER GENERAL PUBLIC LICENSE | |
| 1 | Version 2.1, February 1999 | |
| 2 | ||
| 3 | Copyright (C) 1991, 1999 Free Software Foundation, Inc. | |
| 4 | 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA | |
| 5 | Everyone is permitted to copy and distribute verbatim copies | |
| 6 | of this license document, but changing it is not allowed. | |
| 7 | ||
| 8 | [This is the first released version of the Lesser GPL. It also counts | |
| 9 | as the successor of the GNU Library Public License, version 2, hence | |
| 10 | the version number 2.1.] | |
| 11 | ||
| 12 | Preamble | |
| 13 | ||
| 14 | The licenses for most software are designed to take away your | |
| 15 | freedom to share and change it. By contrast, the GNU General Public | |
| 16 | Licenses are intended to guarantee your freedom to share and change | |
| 17 | free software--to make sure the software is free for all its users. | |
| 18 | ||
| 19 | This license, the Lesser General Public License, applies to some | |
| 20 | specially designated software packages--typically libraries--of the | |
| 21 | Free Software Foundation and other authors who decide to use it. You | |
| 22 | can use it too, but we suggest you first think carefully about whether | |
| 23 | this license or the ordinary General Public License is the better | |
| 24 | strategy to use in any particular case, based on the explanations below. | |
| 25 | ||
| 26 | When we speak of free software, we are referring to freedom of use, | |
| 27 | not price. Our General Public Licenses are designed to make sure that | |
| 28 | you have the freedom to distribute copies of free software (and charge | |
| 29 | for this service if you wish); that you receive source code or can get | |
| 30 | it if you want it; that you can change the software and use pieces of | |
| 31 | it in new free programs; and that you are informed that you can do | |
| 32 | these things. | |
| 33 | ||
| 34 | To protect your rights, we need to make restrictions that forbid | |
| 35 | distributors to deny you these rights or to ask you to surrender these | |
| 36 | rights. These restrictions translate to certain responsibilities for | |
| 37 | you if you distribute copies of the library or if you modify it. | |
| 38 | ||
| 39 | For example, if you distribute copies of the library, whether gratis | |
| 40 | or for a fee, you must give the recipients all the rights that we gave | |
| 41 | you. You must make sure that they, too, receive or can get the source | |
| 42 | code. If you link other code with the library, you must provide | |
| 43 | complete object files to the recipients, so that they can relink them | |
| 44 | with the library after making changes to the library and recompiling | |
| 45 | it. And you must show them these terms so they know their rights. | |
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| 47 | We protect your rights with a two-step method: (1) we copyright the | |
| 48 | library, and (2) we offer you this license, which gives you legal | |
| 49 | permission to copy, distribute and/or modify the library. | |
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| 53 | modified by someone else and passed on, the recipients should know | |
| 54 | that what they have is not the original version, so that the original | |
| 55 | author's reputation will not be affected by problems that might be | |
| 56 | introduced by others. | |
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| 58 | Finally, software patents pose a constant threat to the existence of | |
| 59 | any free program. We wish to make sure that a company cannot | |
| 60 | effectively restrict the users of a free program by obtaining a | |
| 61 | restrictive license from a patent holder. Therefore, we insist that | |
| 62 | any patent license obtained for a version of the library must be | |
| 63 | consistent with the full freedom of use specified in this license. | |
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| 65 | Most GNU software, including some libraries, is covered by the | |
| 66 | ordinary GNU General Public License. This license, the GNU Lesser | |
| 67 | General Public License, applies to certain designated libraries, and | |
| 68 | is quite different from the ordinary General Public License. We use | |
| 69 | this license for certain libraries in order to permit linking those | |
| 70 | libraries into non-free programs. | |
| 71 | ||
| 72 | When a program is linked with a library, whether statically or using | |
| 73 | a shared library, the combination of the two is legally speaking a | |
| 74 | combined work, a derivative of the original library. The ordinary | |
| 75 | General Public License therefore permits such linking only if the | |
| 76 | entire combination fits its criteria of freedom. The Lesser General | |
| 77 | Public License permits more lax criteria for linking other code with | |
| 78 | the library. | |
| 79 | ||
| 80 | We call this license the "Lesser" General Public License because it | |
| 81 | does Less to protect the user's freedom than the ordinary General | |
| 82 | Public License. It also provides other free software developers Less | |
| 83 | of an advantage over competing non-free programs. These disadvantages | |
| 84 | are the reason we use the ordinary General Public License for many | |
| 85 | libraries. However, the Lesser license provides advantages in certain | |
| 86 | special circumstances. | |
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| 88 | For example, on rare occasions, there may be a special need to | |
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| 90 | a de-facto standard. To achieve this, non-free programs must be | |
| 91 | allowed to use the library. A more frequent case is that a free | |
| 92 | library does the same job as widely used non-free libraries. In this | |
| 93 | case, there is little to gain by limiting the free library to free | |
| 94 | software only, so we use the Lesser General Public License. | |
| 95 | ||
| 96 | In other cases, permission to use a particular library in non-free | |
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| 98 | free software. For example, permission to use the GNU C Library in | |
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| 100 | operating system, as well as its variant, the GNU/Linux operating | |
| 101 | system. | |
| 102 | ||
| 103 | Although the Lesser General Public License is Less protective of the | |
| 104 | users' freedom, it does ensure that the user of a program that is | |
| 105 | linked with the Library has the freedom and the wherewithal to run | |
| 106 | that program using a modified version of the Library. | |
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| 108 | The precise terms and conditions for copying, distribution and | |
| 109 | modification follow. Pay close attention to the difference between a | |
| 110 | "work based on the library" and a "work that uses the library". The | |
| 111 | former contains code derived from the library, whereas the latter must | |
| 112 | be combined with the library in order to run. | |
| 113 | ||
| 114 | GNU LESSER GENERAL PUBLIC LICENSE | |
| 115 | TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION | |
| 116 | ||
| 117 | 0. This License Agreement applies to any software library or other | |
| 118 | program which contains a notice placed by the copyright holder or | |
| 119 | other authorized party saying it may be distributed under the terms of | |
| 120 | this Lesser General Public License (also called "this License"). | |
| 121 | Each licensee is addressed as "you". | |
| 122 | ||
| 123 | A "library" means a collection of software functions and/or data | |
| 124 | prepared so as to be conveniently linked with application programs | |
| 125 | (which use some of those functions and data) to form executables. | |
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| 127 | The "Library", below, refers to any such software library or work | |
| 128 | which has been distributed under these terms. A "work based on the | |
| 129 | Library" means either the Library or any derivative work under | |
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| 131 | portion of it, either verbatim or with modifications and/or translated | |
| 132 | straightforwardly into another language. (Hereinafter, translation is | |
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| 135 | "Source code" for a work means the preferred form of the work for | |
| 136 | making modifications to it. For a library, complete source code means | |
| 137 | all the source code for all modules it contains, plus any associated | |
| 138 | interface definition files, plus the scripts used to control compilation | |
| 139 | and installation of the library. | |
| 140 | ||
| 141 | Activities other than copying, distribution and modification are not | |
| 142 | covered by this License; they are outside its scope. The act of | |
| 143 | running a program using the Library is not restricted, and output from | |
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| 459 | How to Apply These Terms to Your New Libraries | |
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| 472 | <one line to give the library's name and a brief idea of what it does.> | |
| 473 | Copyright (C) <year> <name of author> | |
| 474 | ||
| 475 | This library is free software; you can redistribute it and/or | |
| 476 | modify it under the terms of the GNU Lesser General Public | |
| 477 | License as published by the Free Software Foundation; either | |
| 478 | version 2.1 of the License, or (at your option) any later version. | |
| 479 | ||
| 480 | This library is distributed in the hope that it will be useful, | |
| 481 | but WITHOUT ANY WARRANTY; without even the implied warranty of | |
| 482 | MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU | |
| 483 | Lesser General Public License for more details. | |
| 484 | ||
| 485 | You should have received a copy of the GNU Lesser General Public | |
| 486 | License along with this library; if not, write to the Free Software | |
| 487 | Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA | |
| 488 | ||
| 489 | Also add information on how to contact you by electronic and paper mail. | |
| 490 | ||
| 491 | You should also get your employer (if you work as a programmer) or your | |
| 492 | school, if any, to sign a "copyright disclaimer" for the library, if | |
| 493 | necessary. Here is a sample; alter the names: | |
| 494 | ||
| 495 | Yoyodyne, Inc., hereby disclaims all copyright interest in the | |
| 496 | library `Frob' (a library for tweaking knobs) written by James Random Hacker. | |
| 497 | ||
| 498 | <signature of Ty Coon>, 1 April 1990 | |
| 499 | Ty Coon, President of Vice | |
| 500 | ||
| 501 | That's all there is to it! | |
| 502 | ||
| 503 |
| 0 | ============================================================================== | |
| 1 | === Jmol === | |
| 2 | ============================================================================== | |
| 3 | ||
| 4 | ||
| 5 | Jmol is an open-source molecule viewer and editor written in Java. | |
| 6 | ||
| 7 | Full information is available at http://www.jmol.org/ | |
| 8 | ||
| 9 | Usage questions and comments should be posted to jmol-users@lists.sourceforge.net | |
| 10 | ||
| 11 | Development questions, suggestions and comments should be posted | |
| 12 | to jmol-developers@lists.sf.net | |
| 13 | ||
| 14 | ||
| 15 | List of files included: | |
| 16 | ------------------- | |
| 17 | ||
| 18 | - README.txt | |
| 19 | This file. | |
| 20 | ||
| 21 | - COPYRIGHT.txt | |
| 22 | Copyright informations. | |
| 23 | ||
| 24 | - LICENSE.txt | |
| 25 | GNU LGPL (terms of license for use and distribution of Jmol). | |
| 26 | ||
| 27 | - Jmol.jar | |
| 28 | Executable file for the Jmol application (a program written in Java). | |
| 29 | This works as any other program: opens in its own window, can be | |
| 30 | resized or minimized, admits drag-and-drop, has a top menu bar, | |
| 31 | can open and save files, etc. It can be run from the command line | |
| 32 | (particulary, using the shell or batch files described below), | |
| 33 | but if Java is properly configured in your system, it's usually | |
| 34 | enough to double-click on this file. | |
| 35 | ||
| 36 | - jmol | |
| 37 | (Some kind of batch file to start Jmol application) | |
| 38 | ||
| 39 | - jmol.bat | |
| 40 | A batch file to start Jmol application under Windows. | |
| 41 | ||
| 42 | - jmol.mac | |
| 43 | (Some kind of batch file to start Jmol application) | |
| 44 | ||
| 45 | - jmol.sh | |
| 46 | A shell script to start Jmol application under Unix-like systems, | |
| 47 | like Linux, BSD, Solaris and Cygwin for Windows. | |
| 48 | ||
| 49 | - JmolApplet.jar | |
| 50 | The applet, i.e. a version of the program that will only run | |
| 51 | when embedded in a web page. | |
| 52 | This is an all-in-one (or monolithic) file, kept mainly for | |
| 53 | compatibility with old pages that call it explicitly. Current | |
| 54 | recommended procedure is to use the split version (JmolApplet0.jar etc., | |
| 55 | described below). In particular, Jmol.js uses the split version. | |
| 56 | You may wish to use this if you want to keep your website simple or you | |
| 57 | just want to upload a single jar file whenever new versions are released. | |
| 58 | However, this will load Jmol somewhat slower than the split versions, | |
| 59 | as all the program components must get loaded onto a user's machine | |
| 60 | before any structure is displayed. | |
| 61 | To invoke JmolApplet.jar from Jmol.js, either: | |
| 62 | a) put it in the folder containing the HTML page requiring it and | |
| 63 | do not use jmolInitialize() | |
| 64 | or | |
| 65 | b) identify it explicitly in jmolInitialize(), for example: | |
| 66 | jmolInitialize("folder-containing-jar-files", "JmolApplet.jar") | |
| 67 | ||
| 68 | - JmolAppletSigned.jar | |
| 69 | An equivalent version of the applet, but this is a "signed" or | |
| 70 | "trusted" applet (a term in Java security language). This means it | |
| 71 | must be authorized by the web page visitor for it to run, but then | |
| 72 | it will have less security restrictions for file access. For example, | |
| 73 | it can access files on any part of the user's computer or from any | |
| 74 | other web server. | |
| 75 | Typically users get a message asking if they want to accept the | |
| 76 | "certificate" or if they "trust" the applet, but this security feature | |
| 77 | is not always enabled. If you decide to use JmolAppletSigned.jar | |
| 78 | you should keep this in mind. | |
| 79 | Other than reading files, Jmol does not currently utilize other capabilities | |
| 80 | of signed applets, such as accessing the System clipboard or writing files. | |
| 81 | Use only if you know what you are doing and have considered the security issues. | |
| 82 | To invoke JmolAppletSigned.jar from Jmol.js, use: | |
| 83 | jmolInitialize("folder-containing-jar-files", "JmolAppletSigned.jar") | |
| 84 | ||
| 85 | - Jmol.js | |
| 86 | The utilities library, written in JavaScript language, that assists in | |
| 87 | the preparation of web pages that use Jmol applet, without the need to | |
| 88 | know and write detailed JmolApplet code. | |
| 89 | This library uses by default the split version of the applet (either | |
| 90 | unsigned or signed). | |
| 91 | Fully documented at http://jmol.org/jslibrary/ | |
| 92 | ||
| 93 | - JmolApplet0.jar and | |
| 94 | JmolApplet0(severalSuffixes).jar | |
| 95 | The applet is divided up into several pieces according to their function, | |
| 96 | so that if a page does not require a component, that component is | |
| 97 | not downloaded from the server. It is still recommended that you put | |
| 98 | all JmolApplet0*.jar files on your server, even if your page does not use | |
| 99 | the capabilities provided by some of the files, because the pop-up menu | |
| 100 | and Jmol console both allow users to access parts of Jmol you might | |
| 101 | not have considered. | |
| 102 | The set of these files is equivalent to the single JmolApplet.jar. | |
| 103 | This split version is the one that will be used by default if you use | |
| 104 | Jmol.js. For that, use the simplest form of jmolInitialize(), just | |
| 105 | indicating the folder containing the set of jar files: | |
| 106 | jmolInitialize("folder-containing-jar-files") | |
| 107 | for example, | |
| 108 | jmolInitialize(".") | |
| 109 | (if jar files are in the same folder as the web page) | |
| 110 | jmolInitialize("../jmol") | |
| 111 | (if jar files are in a parallel folder, named 'jmol') | |
| 112 | ||
| 113 | - JmolAppletSigned0.jar and | |
| 114 | JmolAppletSigned0(severalSuffixes).jar | |
| 115 | The signed version of the split applet. This version allows the user | |
| 116 | to access files anywhere on the computer and from any location on the web. | |
| 117 | Typically, users get a message asking if they want to accept the certificate | |
| 118 | for **each** of the (currently 16) loadable jar files. For this reason, this | |
| 119 | version may not be of general use. | |
| 120 | The set of these files is equivalent to the single JmolAppletSigned.jar. | |
| 121 | To use this with Jmol.js, use either: | |
| 122 | a) jmolInitialize("folder-containing-jar-files", true) | |
| 123 | or | |
| 124 | b) jmolInitialize("folder-containing-jar-files", "JmolAppletSigned0.jar") | |
| 125 | ||
| 126 | --------------------------- | |
| 127 | Given the descriptions, you will realize that the distribution package contains | |
| 128 | 4 full copies of the applet (signed or unsigned, split or not). | |
| 129 | --------------------------- |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_5-dihydro-2H-pyrrol-2-one"> | |
| 7 | <formula concise=" C 4 H 5 N 1 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H5NO/c6-4-2-1-3-5-4/h1-2H,3H2,(H,5,6)/f/h5H"/> | |
| 9 | <name convention="IUPAC">1,5-Dihydro-2H-pyrrol-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.260767" y3="1.158573" z3="-0.001543"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.139841" y3="-0.060689" z3="-0.025410"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.038696" y3="0.819588" z3="0.025924"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.165919" y3="-0.666832" z3="0.023392"/> | |
| 15 | <atom id="a5" elementType="N" x3="0.157518" y3="-1.177100" z3="-0.007555"/> | |
| 16 | <atom id="a6" elementType="O" x3="-2.145866" y3="-1.390087" z3="0.042412"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.682017" y3="2.163378" z3="-0.007247"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.814488" y3="-0.101340" z3="0.851766"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.774681" y3="-0.094891" z3="-0.932056"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.904290" y3="1.480489" z3="0.047401"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.425459" y3="-2.131090" z3="-0.017083"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="1"/> | |
| 25 | <bond atomRefs2="a1 a3" order="2"/> | |
| 26 | <bond atomRefs2="a3 a4" order="1"/> | |
| 27 | <bond atomRefs2="a4 a5" order="1"/> | |
| 28 | <bond atomRefs2="a2 a5" order="1"/> | |
| 29 | <bond atomRefs2="a4 a6" order="2"/> | |
| 30 | <bond atomRefs2="a1 a7" order="1"/> | |
| 31 | <bond atomRefs2="a2 a8" order="1"/> | |
| 32 | <bond atomRefs2="a2 a9" order="1"/> | |
| 33 | <bond atomRefs2="a3 a10" order="1"/> | |
| 34 | <bond atomRefs2="a5 a11" order="1"/> | |
| 35 | </bondArray> | |
| 36 | <propertyList> | |
| 37 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">83.0886</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">83.0371138</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:mp" title="Melting point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius"></scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:bp" title="Boiling point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius"></scalar> | |
| 48 | </property> | |
| 49 | </propertyList> | |
| 50 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "ketones") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_Z-4-hydroxypent-3-en-2-one"> | |
| 7 | <formula concise=" C 5 H 8 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/b4-3-"/> | |
| 9 | <name convention="IUPAC">(Z)-4-Hydroxypent-3-en-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.571188" y3="-0.215950" z3="-0.029796"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.261625" y3="0.503325" z3="0.102457"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.050793" y3="-0.299873" z3="-0.053498"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.194324" y3="0.240230" z3="0.042676"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.442560" y3="-0.559917" z3="-0.116817"/> | |
| 16 | <atom id="a6" elementType="O" x3="1.199200" y3="1.712663" z3="0.330870"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.431702" y3="1.544765" z3="0.287421"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.656625" y3="-0.666699" z3="-1.027300"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.635993" y3="-1.027110" z3="0.707263"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.436199" y3="0.443419" z3="0.117254"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.172478" y3="-1.369080" z3="-0.253524"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.106219" y3="-0.440648" z3="0.750711"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.223602" y3="-1.629584" z3="-0.228509"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.001652" y3="-0.236494" z3="-1.005771"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.584040" y3="2.000952" z3="0.376565"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="2"/> | |
| 31 | <bond atomRefs2="a4 a5" order="1"/> | |
| 32 | <bond atomRefs2="a2 a6" order="2"/> | |
| 33 | <bond atomRefs2="a4 a7" order="1"/> | |
| 34 | <bond atomRefs2="a1 a8" order="1"/> | |
| 35 | <bond atomRefs2="a1 a9" order="1"/> | |
| 36 | <bond atomRefs2="a1 a10" order="1"/> | |
| 37 | <bond atomRefs2="a3 a11" order="1"/> | |
| 38 | <bond atomRefs2="a5 a12" order="1"/> | |
| 39 | <bond atomRefs2="a5 a13" order="1"/> | |
| 40 | <bond atomRefs2="a5 a14" order="1"/> | |
| 41 | <bond atomRefs2="a7 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.1158</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.0524295</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propanone"> | |
| 7 | <formula concise=" C 3 H 6 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H6O/c1-3(2)4/h1-2H3"/> | |
| 9 | <name convention="IUPAC">Propanone</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="1.847235" y3="0.084307" z3="1.237503"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.237688" y3="0.063210" z3="0.324908"/> | |
| 13 | <atom id="a3" elementType="H" x3="1.464366" y3="0.970810" z3="-0.249593"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.561659" y3="-0.798197" z3="-0.273569"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.237605" y3="-0.022005" z3="0.609231"/> | |
| 16 | <atom id="a6" elementType="O" x3="-0.679587" y3="-0.063197" z3="1.741756"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.129266" y3="-0.053053" z3="-0.602582"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.984247" y3="0.851742" z3="-1.207089"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.885539" y3="-0.917151" z3="-1.234259"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.194703" y3="-0.116466" z3="-0.346305"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a2 a3" order="1"/> | |
| 25 | <bond atomRefs2="a2 a4" order="1"/> | |
| 26 | <bond atomRefs2="a2 a5" order="1"/> | |
| 27 | <bond atomRefs2="a5 a6" order="2"/> | |
| 28 | <bond atomRefs2="a5 a7" order="1"/> | |
| 29 | <bond atomRefs2="a7 a8" order="1"/> | |
| 30 | <bond atomRefs2="a7 a9" order="1"/> | |
| 31 | <bond atomRefs2="a7 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">58.0791</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">58.0418648</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-94</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:bp" title="Boiling point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">56</scalar> | |
| 45 | </property> | |
| 46 | </propertyList> | |
| 47 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butanone"> | |
| 7 | <formula concise=" C 4 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H8O/c1-3-4(2)5/h3H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Butanone</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.974488" y3="-0.199556" z3="-0.007893"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.643432" y3="0.503622" z3="0.067335"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.558735" y3="-0.415429" z3="0.029136"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.888942" y3="0.294987" z3="-0.046378"/> | |
| 15 | <atom id="a5" elementType="O" x3="0.562658" y3="1.713403" z3="0.154722"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.081661" y3="-0.710328" z3="-0.973848"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.055364" y3="-0.959101" z3="0.780440"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.824258" y3="0.486812" z3="0.101065"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.519899" y3="-1.059783" z3="0.930417"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.443394" y3="-1.100389" z3="-0.834714"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.045478" y3="0.958196" z3="0.814424"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.717258" y3="-0.424845" z3="-0.064080"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.968155" y3="0.912411" z3="-0.950626"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a2 a5" order="2"/> | |
| 30 | <bond atomRefs2="a1 a6" order="1"/> | |
| 31 | <bond atomRefs2="a1 a7" order="1"/> | |
| 32 | <bond atomRefs2="a1 a8" order="1"/> | |
| 33 | <bond atomRefs2="a3 a9" order="1"/> | |
| 34 | <bond atomRefs2="a3 a10" order="1"/> | |
| 35 | <bond atomRefs2="a4 a11" order="1"/> | |
| 36 | <bond atomRefs2="a4 a12" order="1"/> | |
| 37 | <bond atomRefs2="a4 a13" order="1"/> | |
| 38 | </bondArray> | |
| 39 | <propertyList> | |
| 40 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">72.1057</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">72.0575149</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:mp" title="Melting point"> | |
| 47 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-87</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:bp" title="Boiling point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">79</scalar> | |
| 51 | </property> | |
| 52 | </propertyList> | |
| 53 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohex-2-en-1-one"> | |
| 7 | <formula concise=" C 6 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2"/> | |
| 9 | <name convention="IUPAC">Cyclohex-2-en-1-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.451063" y3="0.470593" z3="-0.014376"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.363602" y3="-0.845141" z3="-0.227354"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.062116" y3="-1.555512" z3="-0.214800"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.027808" y3="-2.727954" z3="-0.531035"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.268244" y3="1.328550" z3="0.256686"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.030298" y3="0.695637" z3="-0.218204"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.139494" y3="-0.750021" z3="0.233054"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.425850" y3="0.972851" z3="-0.018708"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.256988" y3="-1.449804" z3="-0.424918"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.404288" y3="2.317443" z3="-0.223451"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.229904" y3="1.524915" z3="1.348143"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.093818" y3="0.748486" z3="-1.323079"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.894204" y3="1.275602" z3="0.159608"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.080855" y3="-1.198358" z3="-0.140439"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.195578" y3="-0.807284" z3="1.338872"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="2"/> | |
| 31 | <bond atomRefs2="a1 a5" order="1"/> | |
| 32 | <bond atomRefs2="a5 a6" order="1"/> | |
| 33 | <bond atomRefs2="a6 a7" order="1"/> | |
| 34 | <bond atomRefs2="a7 a3" order="1"/> | |
| 35 | <bond atomRefs2="a1 a8" order="1"/> | |
| 36 | <bond atomRefs2="a2 a9" order="1"/> | |
| 37 | <bond atomRefs2="a5 a10" order="1"/> | |
| 38 | <bond atomRefs2="a5 a11" order="1"/> | |
| 39 | <bond atomRefs2="a6 a12" order="1"/> | |
| 40 | <bond atomRefs2="a6 a13" order="1"/> | |
| 41 | <bond atomRefs2="a7 a14" order="1"/> | |
| 42 | <bond atomRefs2="a7 a15" order="1"/> | |
| 43 | </bondArray> | |
| 44 | <propertyList> | |
| 45 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">96.1271</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">96.0575149</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:mp" title="Melting point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-53</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:bp" title="Boiling point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">170</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohexanone"> | |
| 7 | <formula concise=" C 6 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2"/> | |
| 9 | <name convention="IUPAC">Cyclohexanone</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.249741" y3="0.610235" z3="0.331880"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.272738" y3="-0.832714" z3="-0.145637"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.038741" y3="-1.525283" z3="0.161317"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.285366" y3="-0.780841" z3="-0.269448"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.250174" y3="0.660734" z3="0.211519"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.037295" y3="1.352462" z3="-0.206609"/> | |
| 17 | <atom id="a7" elementType="O" x3="-0.086929" y3="-2.613532" z3="0.700857"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.179847" y3="1.121660" z3="0.017392"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.249706" y3="0.640098" z3="1.439728"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.128018" y3="-1.371447" z3="0.307315"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.432468" y3="-0.875281" z3="-1.241597"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.201607" y3="-1.283640" z3="0.097349"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.339968" y3="-0.818564" z3="-1.375815"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.355177" y3="0.692317" z3="1.314326"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.124512" y3="1.208678" z3="-0.189470"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.091805" y3="1.417735" z3="-1.311599"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.040857" y3="2.397383" z3="0.158491"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a3 a4" order="1"/> | |
| 33 | <bond atomRefs2="a4 a5" order="1"/> | |
| 34 | <bond atomRefs2="a1 a6" order="1"/> | |
| 35 | <bond atomRefs2="a6 a5" order="1"/> | |
| 36 | <bond atomRefs2="a3 a7" order="2"/> | |
| 37 | <bond atomRefs2="a1 a8" order="1"/> | |
| 38 | <bond atomRefs2="a1 a9" order="1"/> | |
| 39 | <bond atomRefs2="a2 a10" order="1"/> | |
| 40 | <bond atomRefs2="a2 a11" order="1"/> | |
| 41 | <bond atomRefs2="a4 a12" order="1"/> | |
| 42 | <bond atomRefs2="a4 a13" order="1"/> | |
| 43 | <bond atomRefs2="a5 a14" order="1"/> | |
| 44 | <bond atomRefs2="a5 a15" order="1"/> | |
| 45 | <bond atomRefs2="a6 a16" order="1"/> | |
| 46 | <bond atomRefs2="a6 a17" order="1"/> | |
| 47 | </bondArray> | |
| 48 | <propertyList> | |
| 49 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">98.1430</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">98.0731649</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:mp" title="Melting point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-47</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:bp" title="Boiling point"> | |
| 59 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">155</scalar> | |
| 60 | </property> | |
| 61 | </propertyList> | |
| 62 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclopent-2-en-1-one"> | |
| 7 | <formula concise=" C 5 H 6 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2"/> | |
| 9 | <name convention="IUPAC">Cyclopent-2-en-1-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.197998" y3="1.114877" z3="0.011382"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.144033" y3="-0.092380" z3="-0.001487"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.227202" y3="-1.309853" z3="-0.013481"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.182587" y3="0.533496" z3="0.006209"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.174680" y3="-0.806509" z3="-0.007665"/> | |
| 16 | <atom id="a6" elementType="O" x3="0.577220" y3="-2.469716" z3="-0.025522"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.346808" y3="1.770819" z3="-0.866104"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.347931" y3="1.753145" z3="0.901634"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.809134" y3="-0.108433" z3="0.880740"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.807853" y3="-0.090352" z3="-0.884801"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.063126" y3="1.176736" z3="0.013321"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.037784" y3="-1.471829" z3="-0.014224"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a1 a4" order="1"/> | |
| 28 | <bond atomRefs2="a4 a5" order="2"/> | |
| 29 | <bond atomRefs2="a5 a3" order="1"/> | |
| 30 | <bond atomRefs2="a3 a6" order="2"/> | |
| 31 | <bond atomRefs2="a1 a7" order="1"/> | |
| 32 | <bond atomRefs2="a1 a8" order="1"/> | |
| 33 | <bond atomRefs2="a2 a9" order="1"/> | |
| 34 | <bond atomRefs2="a2 a10" order="1"/> | |
| 35 | <bond atomRefs2="a4 a11" order="1"/> | |
| 36 | <bond atomRefs2="a5 a12" order="1"/> | |
| 37 | </bondArray> | |
| 38 | <propertyList> | |
| 39 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">82.1005</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">82.0418648</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:bp" title="Boiling point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">150</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclopentanone"> | |
| 7 | <formula concise=" C 5 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H8O/c6-5-3-1-2-4-5/h1-4H2"/> | |
| 9 | <name convention="IUPAC">Cyclopentanone</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.013637" y3="0.615186" z3="-0.253582"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.816159" y3="-0.892078" z3="-0.089945"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.686918" y3="-1.141480" z3="-0.043682"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.324433" y3="0.200208" z3="0.249638"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.269626" y3="1.286286" z3="0.222667"/> | |
| 16 | <atom id="a6" elementType="O" x3="-2.503246" y3="0.378391" z3="0.472644"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.894227" y3="0.971577" z3="0.310525"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.569507" y3="2.125091" z3="-0.431971"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.297978" y3="-1.249405" z3="0.839624"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.067006" y3="-1.533732" z3="-1.005961"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.215678" y3="0.869077" z3="-1.311284"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.298267" y3="-1.454847" z3="-0.909299"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.961606" y3="-1.895110" z3="0.716903"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.153602" y3="1.720837" z3="1.233724"/> | |
| 25 | </atomArray> | |
| 26 | <bondArray> | |
| 27 | <bond atomRefs2="a1 a2" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a3 a4" order="1"/> | |
| 30 | <bond atomRefs2="a1 a5" order="1"/> | |
| 31 | <bond atomRefs2="a5 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a6" order="2"/> | |
| 33 | <bond atomRefs2="a1 a7" order="1"/> | |
| 34 | <bond atomRefs2="a5 a8" order="1"/> | |
| 35 | <bond atomRefs2="a2 a9" order="1"/> | |
| 36 | <bond atomRefs2="a3 a10" order="1"/> | |
| 37 | <bond atomRefs2="a1 a11" order="1"/> | |
| 38 | <bond atomRefs2="a2 a12" order="1"/> | |
| 39 | <bond atomRefs2="a3 a13" order="1"/> | |
| 40 | <bond atomRefs2="a5 a14" order="1"/> | |
| 41 | </bondArray> | |
| 42 | <propertyList> | |
| 43 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 44 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">84.1164</scalar> | |
| 45 | </property> | |
| 46 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">84.0575149</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:mp" title="Melting point"> | |
| 50 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-51</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">131</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_heptan-2-one"> | |
| 7 | <formula concise=" C 7 H 14 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Heptan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.996991" y3="-0.065711" z3="2.219567"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.435159" y3="-0.068189" z3="1.276953"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.771701" y3="0.797934" z3="0.691768"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.728890" y3="-0.969409" z3="0.722446"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.944448" y3="-0.027730" z3="1.526714"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.640852" y3="-0.893789" z3="2.148040"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.683759" y3="0.869918" z3="2.122247"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.162054" y3="-0.027836" z3="0.223226"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.462604" y3="0.840802" z3="-0.396951"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.426055" y3="-0.923702" z3="-0.374266"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.336558" y3="0.006157" z3="0.478911"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.635897" y3="-0.860006" z3="1.102427"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.601151" y3="0.903678" z3="1.073171"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.110507" y3="-0.000141" z3="-0.826842"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.819167" y3="0.872637" z3="-1.446178"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.841916" y3="-0.894776" z3="-1.425021"/> | |
| 27 | <atom id="a17" elementType="C" x3="-2.614500" y3="0.016940" z3="-0.663097"/> | |
| 28 | <atom id="a18" elementType="O" x3="-3.176579" y3="-0.029320" z3="0.414021"/> | |
| 29 | <atom id="a19" elementType="C" x3="-3.383782" y3="0.095506" z3="-1.956905"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.179533" y3="1.047397" z3="-2.464388"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.083597" y3="-0.713724" z3="-2.635232"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.469326" y3="0.023362" z3="-1.810610"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a2 a4" order="1"/> | |
| 38 | <bond atomRefs2="a2 a5" order="1"/> | |
| 39 | <bond atomRefs2="a5 a6" order="1"/> | |
| 40 | <bond atomRefs2="a5 a7" order="1"/> | |
| 41 | <bond atomRefs2="a5 a8" order="1"/> | |
| 42 | <bond atomRefs2="a8 a9" order="1"/> | |
| 43 | <bond atomRefs2="a8 a10" order="1"/> | |
| 44 | <bond atomRefs2="a8 a11" order="1"/> | |
| 45 | <bond atomRefs2="a11 a12" order="1"/> | |
| 46 | <bond atomRefs2="a11 a13" order="1"/> | |
| 47 | <bond atomRefs2="a11 a14" order="1"/> | |
| 48 | <bond atomRefs2="a14 a15" order="1"/> | |
| 49 | <bond atomRefs2="a14 a16" order="1"/> | |
| 50 | <bond atomRefs2="a14 a17" order="1"/> | |
| 51 | <bond atomRefs2="a17 a18" order="2"/> | |
| 52 | <bond atomRefs2="a17 a19" order="1"/> | |
| 53 | <bond atomRefs2="a19 a20" order="1"/> | |
| 54 | <bond atomRefs2="a19 a21" order="1"/> | |
| 55 | <bond atomRefs2="a19 a22" order="1"/> | |
| 56 | </bondArray> | |
| 57 | <propertyList> | |
| 58 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.1855</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1044651</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:mp" title="Melting point"> | |
| 65 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-35</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:bp" title="Boiling point"> | |
| 68 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">150</scalar> | |
| 69 | </property> | |
| 70 | </propertyList> | |
| 71 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_heptan-3-one"> | |
| 7 | <formula concise=" C 7 H 14 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Heptan-3-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.909450" y3="-0.004415" z3="2.484089"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.431914" y3="-0.000694" z3="1.496075"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.791602" y3="0.887737" z3="0.960104"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.798510" y3="-0.880379" z3="0.950385"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.924685" y3="-0.007412" z3="1.615106"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.594848" y3="-0.895098" z3="2.190928"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.587376" y3="0.869522" z3="2.202879"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.261893" y3="-0.001200" z3="0.246141"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.591315" y3="0.886088" z3="-0.330724"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.599244" y3="-0.877921" z3="-0.342273"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.250768" y3="-0.008668" z3="0.371788"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.579534" y3="-0.897264" z3="0.948435"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.586814" y3="0.870902" z3="0.957964"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.987517" y3="-0.005831" z3="-0.952906"/> | |
| 25 | <atom id="a15" elementType="O" x3="-0.421713" y3="-0.009533" z3="-2.027954"/> | |
| 26 | <atom id="a16" elementType="C" x3="-2.497607" y3="0.000687" z3="-0.813032"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.791272" y3="-0.887411" z3="-0.218152"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.783336" y3="0.880333" z3="-0.201823"/> | |
| 29 | <atom id="a19" elementType="C" x3="-3.247156" y3="0.016830" z3="-2.123667"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.000447" y3="0.903808" z3="-2.721783"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.012964" y3="-0.863350" z3="-2.736550"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.331709" y3="0.023269" z3="-1.955030"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a2 a4" order="1"/> | |
| 38 | <bond atomRefs2="a2 a5" order="1"/> | |
| 39 | <bond atomRefs2="a5 a6" order="1"/> | |
| 40 | <bond atomRefs2="a5 a7" order="1"/> | |
| 41 | <bond atomRefs2="a5 a8" order="1"/> | |
| 42 | <bond atomRefs2="a8 a9" order="1"/> | |
| 43 | <bond atomRefs2="a8 a10" order="1"/> | |
| 44 | <bond atomRefs2="a8 a11" order="1"/> | |
| 45 | <bond atomRefs2="a11 a12" order="1"/> | |
| 46 | <bond atomRefs2="a11 a13" order="1"/> | |
| 47 | <bond atomRefs2="a11 a14" order="1"/> | |
| 48 | <bond atomRefs2="a14 a16" order="1"/> | |
| 49 | <bond atomRefs2="a16 a17" order="1"/> | |
| 50 | <bond atomRefs2="a16 a18" order="1"/> | |
| 51 | <bond atomRefs2="a16 a19" order="1"/> | |
| 52 | <bond atomRefs2="a19 a20" order="1"/> | |
| 53 | <bond atomRefs2="a19 a21" order="1"/> | |
| 54 | <bond atomRefs2="a19 a22" order="1"/> | |
| 55 | <bond atomRefs2="a15 a14" order="2"/> | |
| 56 | </bondArray> | |
| 57 | <propertyList> | |
| 58 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.1855</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1044651</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:bp" title="Boiling point"> | |
| 65 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">148</scalar> | |
| 66 | </property> | |
| 67 | </propertyList> | |
| 68 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_heptan-4-one"> | |
| 7 | <formula concise=" C 7 H 14 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Heptan-4-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="4.149162" y3="0.159908" z3="2.202722"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.559327" y3="0.085315" z3="1.280345"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.858208" y3="0.919746" z3="0.631827"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.857546" y3="-0.842973" z3="0.774911"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.076673" y3="0.109845" z3="1.577928"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.812024" y3="-0.721695" z3="2.260593"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.813677" y3="1.036781" z3="2.124881"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.259930" y3="0.012375" z3="0.301685"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.523712" y3="0.846189" z3="-0.380483"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.521823" y3="-0.916329" z3="-0.245149"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.240533" y3="0.029536" z3="0.515419"/> | |
| 22 | <atom id="a12" elementType="O" x3="-0.754084" y3="0.105036" z3="1.614151"/> | |
| 23 | <atom id="a13" elementType="C" x3="-1.041378" y3="-0.057369" z3="-0.768499"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.731599" y3="0.777933" z3="-1.429162"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.745753" y3="-0.984990" z3="-1.299744"/> | |
| 26 | <atom id="a16" elementType="C" x3="-2.546764" y3="-0.030455" z3="-0.571885"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.856677" y3="-0.863404" z3="0.089695"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.841853" y3="0.895460" z3="-0.039769"/> | |
| 29 | <atom id="a19" elementType="C" x3="-3.271888" y3="-0.121965" z3="-1.895923"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.010727" y3="0.711575" z3="-2.561640"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.031024" y3="-1.051812" z3="-2.428353"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.359798" y3="-0.098706" z3="-1.753550"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a2 a4" order="1"/> | |
| 38 | <bond atomRefs2="a2 a5" order="1"/> | |
| 39 | <bond atomRefs2="a5 a6" order="1"/> | |
| 40 | <bond atomRefs2="a5 a7" order="1"/> | |
| 41 | <bond atomRefs2="a5 a8" order="1"/> | |
| 42 | <bond atomRefs2="a8 a9" order="1"/> | |
| 43 | <bond atomRefs2="a8 a10" order="1"/> | |
| 44 | <bond atomRefs2="a8 a11" order="1"/> | |
| 45 | <bond atomRefs2="a11 a12" order="2"/> | |
| 46 | <bond atomRefs2="a11 a13" order="1"/> | |
| 47 | <bond atomRefs2="a13 a14" order="1"/> | |
| 48 | <bond atomRefs2="a13 a15" order="1"/> | |
| 49 | <bond atomRefs2="a13 a16" order="1"/> | |
| 50 | <bond atomRefs2="a16 a17" order="1"/> | |
| 51 | <bond atomRefs2="a16 a18" order="1"/> | |
| 52 | <bond atomRefs2="a16 a19" order="1"/> | |
| 53 | <bond atomRefs2="a19 a20" order="1"/> | |
| 54 | <bond atomRefs2="a19 a21" order="1"/> | |
| 55 | <bond atomRefs2="a19 a22" order="1"/> | |
| 56 | </bondArray> | |
| 57 | <propertyList> | |
| 58 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 59 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.1855</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1044651</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:mp" title="Melting point"> | |
| 65 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-33</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:bp" title="Boiling point"> | |
| 68 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">144</scalar> | |
| 69 | </property> | |
| 70 | </propertyList> | |
| 71 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_1_1_3_3_3-hexafluoropropanone"> | |
| 7 | <formula concise=" C 3 O 1 F 6 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3F6O/c4-2(5,6)1(10)3(7,8)9"/> | |
| 9 | <name convention="IUPAC">1,1,1,3,3,3-Hexafluoropropanone</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.227016" y3="0.251671" z3="0.402343"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.190503" y3="0.729823" z3="-0.087911"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.170413" y3="-0.468160" z3="-0.375914"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.490370" y3="1.878065" z3="-0.227126"/> | |
| 15 | <atom id="a5" elementType="F" x3="-0.691719" y3="-1.299846" z3="-1.322450"/> | |
| 16 | <atom id="a6" elementType="F" x3="-1.372604" y3="-1.233434" z3="0.715066"/> | |
| 17 | <atom id="a7" elementType="F" x3="-2.392023" y3="-0.094083" z3="-0.796250"/> | |
| 18 | <atom id="a8" elementType="F" x3="2.089454" y3="1.251412" z3="0.658672"/> | |
| 19 | <atom id="a9" elementType="F" x3="1.836471" y3="-0.540677" z3="-0.501829"/> | |
| 20 | <atom id="a10" elementType="F" x3="1.154690" y3="-0.474772" z3="1.535399"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a2 a3" order="1"/> | |
| 25 | <bond atomRefs2="a2 a4" order="2"/> | |
| 26 | <bond atomRefs2="a3 a5" order="1"/> | |
| 27 | <bond atomRefs2="a3 a6" order="1"/> | |
| 28 | <bond atomRefs2="a3 a7" order="1"/> | |
| 29 | <bond atomRefs2="a1 a8" order="1"/> | |
| 30 | <bond atomRefs2="a1 a9" order="1"/> | |
| 31 | <bond atomRefs2="a1 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">166.0219</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">165.9853339</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-129</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:bp" title="Boiling point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-27</scalar> | |
| 45 | </property> | |
| 46 | </propertyList> | |
| 47 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hexan-2-one"> | |
| 7 | <formula concise=" C 6 H 12 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Hexan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.441446" y3="0.193159" z3="1.931790"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.922057" y3="0.147485" z3="0.966199"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.216369" y3="1.036287" z3="0.392234"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.305781" y3="-0.729278" z3="0.427717"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.423431" y3="0.075129" z3="1.152345"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.160862" y3="-0.811183" z3="1.763791"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.071709" y3="0.951141" z3="1.733249"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.701317" y3="0.015226" z3="-0.184872"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.963968" y3="0.900531" z3="-0.797899"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.052022" y3="-0.861030" z3="-0.766142"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.802367" y3="-0.055674" z3="0.009364"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.066310" y3="-0.941582" z3="0.622579"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.153755" y3="0.823787" z3="0.586623"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.596809" y3="-0.124961" z3="-1.276501"/> | |
| 25 | <atom id="a15" elementType="O" x3="-1.090263" y3="-0.187378" z3="-2.379874"/> | |
| 26 | <atom id="a16" elementType="C" x3="-3.092533" y3="-0.112438" z3="-1.089857"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.405200" y3="-0.924481" z3="-0.420742"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.412385" y3="0.834502" z3="-0.635539"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.639340" y3="-0.229242" z3="-2.034466"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a2 a4" order="1"/> | |
| 35 | <bond atomRefs2="a2 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="1"/> | |
| 37 | <bond atomRefs2="a5 a7" order="1"/> | |
| 38 | <bond atomRefs2="a5 a8" order="1"/> | |
| 39 | <bond atomRefs2="a8 a9" order="1"/> | |
| 40 | <bond atomRefs2="a8 a10" order="1"/> | |
| 41 | <bond atomRefs2="a8 a11" order="1"/> | |
| 42 | <bond atomRefs2="a11 a12" order="1"/> | |
| 43 | <bond atomRefs2="a11 a13" order="1"/> | |
| 44 | <bond atomRefs2="a11 a14" order="1"/> | |
| 45 | <bond atomRefs2="a14 a15" order="2"/> | |
| 46 | <bond atomRefs2="a14 a16" order="1"/> | |
| 47 | <bond atomRefs2="a16 a17" order="1"/> | |
| 48 | <bond atomRefs2="a16 a18" order="1"/> | |
| 49 | <bond atomRefs2="a16 a19" order="1"/> | |
| 50 | </bondArray> | |
| 51 | <propertyList> | |
| 52 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.1589</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.0888150</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:mp" title="Melting point"> | |
| 59 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-57</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:bp" title="Boiling point"> | |
| 62 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">127</scalar> | |
| 63 | </property> | |
| 64 | </propertyList> | |
| 65 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hexan-3-one"> | |
| 7 | <formula concise=" C 6 H 12 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Hexan-3-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.645386" y3="-0.035150" z3="1.731662"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.027598" y3="0.037789" z3="0.827630"/> | |
| 13 | <atom id="a3" elementType="H" x3="3.272411" y3="0.990522" z3="0.339260"/> | |
| 14 | <atom id="a4" elementType="H" x3="3.342873" y3="-0.766420" z3="0.149449"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.556159" y3="-0.057605" z3="1.163906"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.346932" y3="-1.010608" z3="1.688854"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.276606" y3="0.741579" z3="1.878592"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.700714" y3="0.043041" z3="-0.086452"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.911342" y3="0.995843" z3="-0.613725"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.976768" y3="-0.760967" z3="-0.798892"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.791310" y3="-0.037940" z3="0.167674"/> | |
| 22 | <atom id="a12" elementType="O" x3="-1.270716" y3="-0.158662" z3="1.277461"/> | |
| 23 | <atom id="a13" elementType="C" x3="-1.631994" y3="0.047229" z3="-1.091517"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.388214" y3="0.999970" z3="-1.603082"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.303364" y3="-0.756636" z3="-1.780490"/> | |
| 26 | <atom id="a16" elementType="C" x3="-3.120666" y3="-0.048893" z3="-0.857591"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.396893" y3="-1.000504" z3="-0.384766"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.482362" y3="0.755372" z3="-0.203592"/> | |
| 29 | <atom id="a19" elementType="H" x3="-3.671270" y3="0.022041" z3="-1.804381"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a2 a4" order="1"/> | |
| 35 | <bond atomRefs2="a2 a5" order="1"/> | |
| 36 | <bond atomRefs2="a5 a6" order="1"/> | |
| 37 | <bond atomRefs2="a5 a7" order="1"/> | |
| 38 | <bond atomRefs2="a5 a8" order="1"/> | |
| 39 | <bond atomRefs2="a8 a9" order="1"/> | |
| 40 | <bond atomRefs2="a8 a10" order="1"/> | |
| 41 | <bond atomRefs2="a8 a11" order="1"/> | |
| 42 | <bond atomRefs2="a11 a12" order="2"/> | |
| 43 | <bond atomRefs2="a11 a13" order="1"/> | |
| 44 | <bond atomRefs2="a13 a14" order="1"/> | |
| 45 | <bond atomRefs2="a13 a15" order="1"/> | |
| 46 | <bond atomRefs2="a13 a16" order="1"/> | |
| 47 | <bond atomRefs2="a16 a17" order="1"/> | |
| 48 | <bond atomRefs2="a16 a18" order="1"/> | |
| 49 | <bond atomRefs2="a16 a19" order="1"/> | |
| 50 | </bondArray> | |
| 51 | <propertyList> | |
| 52 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.1589</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.0888150</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:bp" title="Boiling point"> | |
| 59 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">123</scalar> | |
| 60 | </property> | |
| 61 | </propertyList> | |
| 62 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Ketones</title> | |
| 4 | <title xml:lang="de">Ketone</title> | |
| 5 | <title xml:lang="es">Cetonas</title> | |
| 6 | <title xml:lang="fr">Cétones</title> | |
| 7 | <title xml:lang="nl">Ketonen</title> | |
| 8 | <title xml:lang="tw">Ketones 酮類</title> | |
| 9 | <entry id="CS_butanone"> | |
| 10 | <name xml:lang="en">Butanone</name> | |
| 11 | <name xml:lang="fr">Butanone</name> | |
| 12 | <name xml:lang="tw">Butanone 丁酮</name> | |
| 13 | <filename>butanone</filename> | |
| 14 | <authors>Jerome Pansanel</authors> | |
| 15 | <date>2006-05-10</date> | |
| 16 | </entry> | |
| 17 | <entry id="CS_heptan-2-one"> | |
| 18 | <name xml:lang="en">Heptan-2-one</name> | |
| 19 | <name xml:lang="fr">Heptan-2-one</name> | |
| 20 | <name xml:lang="tw">Heptan-2-one 庚-2-酮</name> | |
| 21 | <filename>heptan-2-one</filename> | |
| 22 | <authors>Jerome Pansanel</authors> | |
| 23 | <date>2006-05-10</date> | |
| 24 | </entry> | |
| 25 | <entry id="CS_heptan-3-one"> | |
| 26 | <name xml:lang="en">Heptan-3-one</name> | |
| 27 | <name xml:lang="fr">Heptan-3-one</name> | |
| 28 | <name xml:lang="tw">Heptan-3-one 庚-3-酮</name> | |
| 29 | <filename>heptan-3-one</filename> | |
| 30 | <authors>Jerome Pansanel</authors> | |
| 31 | <date>2006-05-10</date> | |
| 32 | </entry> | |
| 33 | <entry id="CS_heptan-4-one"> | |
| 34 | <name xml:lang="en">Heptan-4-one</name> | |
| 35 | <name xml:lang="fr">Heptan-4-one</name> | |
| 36 | <name xml:lang="tw">Heptan-4-one 庚-4-酮</name> | |
| 37 | <filename>heptan-4-one</filename> | |
| 38 | <authors>Jerome Pansanel</authors> | |
| 39 | <date>2006-05-10</date> | |
| 40 | </entry> | |
| 41 | <entry id="CS_hexan-2-one"> | |
| 42 | <name xml:lang="en">Hexan-2-one</name> | |
| 43 | <name xml:lang="fr">Hexan-2-one</name> | |
| 44 | <name xml:lang="tw">Hexan-2-one 己-2-酮</name> | |
| 45 | <filename>hexan-2-one</filename> | |
| 46 | <authors>Jerome Pansanel</authors> | |
| 47 | <date>2006-05-10</date> | |
| 48 | </entry> | |
| 49 | <entry id="CS_hexan-3-one"> | |
| 50 | <name xml:lang="en">Hexan-3-one</name> | |
| 51 | <name xml:lang="fr">Hexan-3-one</name> | |
| 52 | <name xml:lang="tw">Hexan-3-one 己-3-酮</name> | |
| 53 | <filename>hexan-3-one</filename> | |
| 54 | <authors>Jerome Pansanel</authors> | |
| 55 | <date>2006-05-10</date> | |
| 56 | </entry> | |
| 57 | <entry id="CS_octan-2-one"> | |
| 58 | <name xml:lang="en">Octan-2-one</name> | |
| 59 | <name xml:lang="fr">Octan-2-one</name> | |
| 60 | <name xml:lang="tw">Octan-2-one 辛-2-酮</name> | |
| 61 | <filename>octan-2-one</filename> | |
| 62 | <authors>Jerome Pansanel</authors> | |
| 63 | <date>2006-05-10</date> | |
| 64 | </entry> | |
| 65 | <entry id="CS_octan-3-one"> | |
| 66 | <name xml:lang="en">Octan-3-one</name> | |
| 67 | <name xml:lang="fr">Octan-3-one</name> | |
| 68 | <name xml:lang="tw">Octan-3-one 辛-3-酮</name> | |
| 69 | <filename>octan-3-one</filename> | |
| 70 | <authors>Jerome Pansanel</authors> | |
| 71 | <date>2006-05-10</date> | |
| 72 | </entry> | |
| 73 | <entry id="CS_octan-4-one"> | |
| 74 | <name xml:lang="en">Octan-4-one</name> | |
| 75 | <name xml:lang="fr">Octan-4-one</name> | |
| 76 | <name xml:lang="tw">Octan-4-one 辛-4-酮</name> | |
| 77 | <filename>octan-4-one</filename> | |
| 78 | <authors>Jerome Pansanel</authors> | |
| 79 | <date>2006-05-10</date> | |
| 80 | </entry> | |
| 81 | <entry id="CS_pentan-2-one"> | |
| 82 | <name xml:lang="en">Pentan-2-one</name> | |
| 83 | <name xml:lang="fr">Pentan-2-one</name> | |
| 84 | <name xml:lang="tw">Pentan-2-one 戊-2-酮</name> | |
| 85 | <filename>pentan-2-one</filename> | |
| 86 | <authors>Jerome Pansanel</authors> | |
| 87 | <date>2006-05-10</date> | |
| 88 | </entry> | |
| 89 | <entry id="CS_pentan-3-one"> | |
| 90 | <name xml:lang="en">Pentan-3-one</name> | |
| 91 | <name xml:lang="fr">Pentan-3-one</name> | |
| 92 | <name xml:lang="tw">Pentan-3-one 戊-3-酮</name> | |
| 93 | <filename>pentan-3-one</filename> | |
| 94 | <authors>Jerome Pansanel</authors> | |
| 95 | <date>2006-05-10</date> | |
| 96 | </entry> | |
| 97 | <entry id="CS_propanone"> | |
| 98 | <name xml:lang="en">Acetone</name> | |
| 99 | <name xml:lang="de">Aceton</name> | |
| 100 | <name xml:lang="fr">Acétone</name> | |
| 101 | <name xml:lang="tw">Acetone 丙酮</name> | |
| 102 | <filename>acetone</filename> | |
| 103 | <synonym xml:lang="en">Propanone</synonym> | |
| 104 | <synonym xml:lang="en">Dimethyl ketone</synonym> | |
| 105 | <synonym xml:lang="de">Propanon</synonym> | |
| 106 | <synonym xml:lang="de">Dimethylketon</synonym> | |
| 107 | <synonym xml:lang="fr">Propanone</synonym> | |
| 108 | <synonym xml:lang="fr">Diméthylcétone</synonym> | |
| 109 | <synonym xml:lang="tw">Propanone 丙酮</synonym> | |
| 110 | <synonym xml:lang="tw">Dimethyl ketone 二甲基酮/丙酮</synonym> | |
| 111 | <authors>Jerome Pansanel</authors> | |
| 112 | <date>2006-05-10</date> | |
| 113 | </entry> | |
| 114 | <entry id="CS_cyclohexa-2_5-diene-1_4-dione"> | |
| 115 | <name xml:lang="en">p-Benzoquinone</name> | |
| 116 | <name xml:lang="fr">p-Benzoquinone</name> | |
| 117 | <name xml:lang="tw">p-Benzoquinone 對-苯醌/對苯二酮</name> | |
| 118 | <filename>p-benzoquinone</filename> | |
| 119 | <synonym xml:lang="en">Cyclohexa-2,5-diene-1,4-dione</synonym> | |
| 120 | <synonym xml:lang="fr">Cyclohexa-2,5-diène-1,4-dione</synonym> | |
| 121 | <synonym xml:lang="en">Quinone</synonym> | |
| 122 | <synonym xml:lang="fr">Quinone</synonym> | |
| 123 | <synonym xml:lang="tw">Cyclohexa-2,5-diene-1,4-dione 環己-2,5-二烯-1,4-二酮</synonym> | |
| 124 | <synonym xml:lang="tw">Quinone 苯醌</synonym> | |
| 125 | <authors>Jerome Pansanel</authors> | |
| 126 | <date>2006-06-29</date> | |
| 127 | </entry> | |
| 128 | <entry id="CS_cyclohexa-2_4-diene-1_6-dione"> | |
| 129 | <name xml:lang="en">o-Benzoquinone</name> | |
| 130 | <name xml:lang="fr">o-Benzoquinone</name> | |
| 131 | <name xml:lang="tw">o-Benzoquinone 鄰-苯醌/</name> | |
| 132 | <filename>o-benzoquinone</filename> | |
| 133 | <synonym xml:lang="en">Cyclohexa-2,4-diene-1,6-dione</synonym> | |
| 134 | <synonym xml:lang="fr">Cyclohexa-2,4-diène-1,6-dione</synonym> | |
| 135 | <synonym xml:lang="en">o-Quinone</synonym> | |
| 136 | <synonym xml:lang="fr">o-Quinone</synonym> | |
| 137 | <synonym xml:lang="tw">Cyclohexa-2,4-diene-1,6-dione 環己-2,4-二烯-1,6-二酮</synonym> | |
| 138 | <synonym xml:lang="tw">o-Quinone 鄰-苯醌/鄰苯二酮</synonym> | |
| 139 | <authors>Jerome Pansanel</authors> | |
| 140 | <date>2006-06-29</date> | |
| 141 | </entry> | |
| 142 | <entry id="CS_cyclopentanone"> | |
| 143 | <name xml:lang="en">Cyclopentanone</name> | |
| 144 | <name xml:lang="fr">Cyclopentanone</name> | |
| 145 | <name xml:lang="tw">Cyclopentanone 環戊酮</name> | |
| 146 | <filename>cyclopentanone</filename> | |
| 147 | <authors>Jerome Pansanel</authors> | |
| 148 | <date>2006-07-31</date> | |
| 149 | </entry> | |
| 150 | <entry id="CS_pyran-2-one"> | |
| 151 | <name xml:lang="en">Pyran-2-one</name> | |
| 152 | <name xml:lang="fr">Pyran-2-one</name> | |
| 153 | <name xml:lang="tw">Pyran-2-one 2-吡喃酮</name> | |
| 154 | <filename>pyran-2-one</filename> | |
| 155 | <authors>Jerome Pansanel</authors> | |
| 156 | <date>2006-07-31</date> | |
| 157 | </entry> | |
| 158 | <entry id="CS_pyran-4-one"> | |
| 159 | <name xml:lang="en">Pyran-4-one</name> | |
| 160 | <name xml:lang="fr">Pyran-4-one</name> | |
| 161 | <name xml:lang="tw">Pyran-4-one 4-吡喃酮</name> | |
| 162 | <filename>pyran-4-one</filename> | |
| 163 | <authors>Jerome Pansanel</authors> | |
| 164 | <date>2006-07-31</date> | |
| 165 | </entry> | |
| 166 | <entry id="CS_1_1_1_3_3_3-hexafluoropropanone"> | |
| 167 | <name xml:lang="en">Hexafluoroacetone</name> | |
| 168 | <name xml:lang="fr">Hexafluoroacétone</name> | |
| 169 | <name xml:lang="tw">Hexafluoroacetone 六氟丙酮 </name> | |
| 170 | <filename>hexafluoroacetone</filename> | |
| 171 | <synonym xml:lang="en">1,1,1,3,3,3-Hexafluoropropanone</synonym> | |
| 172 | <synonym xml:lang="fr">1,1,1,3,3,3-Hexafluoropropanone</synonym> | |
| 173 | <synonym xml:lang="tw">1,1,1,3,3,3-Hexafluoropropanone 1,1,1,3,3,3-六氟丙酮</synonym> | |
| 174 | <authors>Jerome Pansanel</authors> | |
| 175 | <date>2006-11-22</date> | |
| 176 | </entry> | |
| 177 | <entry id="CS_Z-4-hydroxypent-3-en-2-one"> | |
| 178 | <name xml:lang="en">(Z)-4-Hydroxypent-3-en-2-one</name> | |
| 179 | <name xml:lang="fr">(Z)-4-Hydroxypent-3-en-2-one</name> | |
| 180 | <name xml:lang="tw">(Z)-4-Hydroxypent-3-en-2-one (Z)-4-羥基戊-3-烯-2-酮</name> | |
| 181 | <filename>Z-4-hydroxypent-3-en-2-one</filename> | |
| 182 | <authors>Jerome Pansanel</authors> | |
| 183 | <date>2006-11-22</date> | |
| 184 | </entry> | |
| 185 | <entry id="CS_but-3-en-2-one"> | |
| 186 | <name xml:lang="en">Methyl vinyl ketone</name> | |
| 187 | <name xml:lang="fr">Méthyl vinyl cétone</name> | |
| 188 | <name xml:lang="tw">Methyl vinyl ketone 甲基乙烯基酮</name> | |
| 189 | <filename>methyl_vinyl_ketone</filename> | |
| 190 | <synonym xml:lang="en">But-3-en-2-one</synonym> | |
| 191 | <synonym xml:lang="en">3-Buten-2-one</synonym> | |
| 192 | <synonym xml:lang="fr">But-3-èn-2-one</synonym> | |
| 193 | <synonym xml:lang="fr">3-Butèn-2-one</synonym> | |
| 194 | <synonym xml:lang="tw">But-3-en-2-one 丁烯酮</synonym> | |
| 195 | <synonym xml:lang="tw">3-Buten-2-one 丁烯酮</synonym> | |
| 196 | <authors>Jerome Pansanel</authors> | |
| 197 | <date>2006-11-22</date> | |
| 198 | </entry> | |
| 199 | <entry id="CS_cyclohex-2-en-1-one"> | |
| 200 | <name xml:lang="en">Cyclohex-2-en-1-one</name> | |
| 201 | <name xml:lang="fr">Cyclohex-2-èn-1-one</name> | |
| 202 | <name xml:lang="tw">Cyclohex-2-en-1-one 環己酮</name> | |
| 203 | <filename>cyclohex-2-en-1-one</filename> | |
| 204 | <synonym xml:lang="en">2-Cyclohexen-1-one</synonym> | |
| 205 | <synonym xml:lang="fr">2-Cyclohexèn-1-one</synonym> | |
| 206 | <synonym xml:lang="tw">2-Cyclohexen-1-one 環己酮</synonym> | |
| 207 | <authors>Jerome Pansanel</authors> | |
| 208 | <date>2006-11-22</date> | |
| 209 | </entry> | |
| 210 | <entry id="CS_cyclohexanone"> | |
| 211 | <name xml:lang="en">Cyclohexanone</name> | |
| 212 | <name xml:lang="fr">Cyclohexanone</name> | |
| 213 | <name xml:lang="tw">Cyclohexanone 環己酮</name> | |
| 214 | <filename>cyclohexanone</filename> | |
| 215 | <authors>Jerome Pansanel</authors> | |
| 216 | <date>2006-11-22</date> | |
| 217 | </entry> | |
| 218 | <entry id="CS_cyclopent-2-en-1-one"> | |
| 219 | <name xml:lang="en">Cyclopent-2-en-1-one</name> | |
| 220 | <name xml:lang="fr">Cyclopent-2-èn-1-one</name> | |
| 221 | <name xml:lang="tw">Cyclopent-2-en-1-one 環戊-2-烯-1-酮</name> | |
| 222 | <filename>cyclopent-2-en-1-one</filename> | |
| 223 | <synonym xml:lang="en">2-Cyclopenten-1-one</synonym> | |
| 224 | <synonym xml:lang="fr">2-Cyclopentèn-1-one</synonym> | |
| 225 | <synonym xml:lang="tw">2-Cyclopenten-1-one 環戊酮</synonym> | |
| 226 | <authors>Jerome Pansanel</authors> | |
| 227 | <date>2006-11-22</date> | |
| 228 | </entry> | |
| 229 | <entry id="CS_1_5-dihydro-2H-pyrrol-2-one"> | |
| 230 | <name xml:lang="en">1,5-Dihydro-2H-pyrrol-2-one</name> | |
| 231 | <name xml:lang="fr">1,5-Dihydro-2H-pyrrol-2-one</name> | |
| 232 | <name xml:lang="tw">1,5-Dihydro-2H-pyrrol-2-one 1,5-二羥基-2氫-吡咯-2-酮</name> | |
| 233 | <filename>1_5-dihydro-2H-pyrrol-2-one</filename> | |
| 234 | <synonym xml:lang="en">1,5-Dihydropyrrol-2-one </synonym> | |
| 235 | <synonym xml:lang="fr">1,5-Dihydropyrrol-2-one </synonym> | |
| 236 | <synonym xml:lang="tw">1,5-Dihydropyrrol-2-one 1,5-二羥基吡咯-2-酮</synonym> | |
| 237 | <authors>Jerome Pansanel</authors> | |
| 238 | <date>2009-07-06</date> | |
| 239 | </entry> | |
| 240 | <entry id="CS_pyrrol-2-one"> | |
| 241 | <name xml:lang="en">Pyrrol-2-one</name> | |
| 242 | <name xml:lang="fr">Pyrrol-2-one</name> | |
| 243 | <name xml:lang="tw">Pyrrol-2-one 吡咯-2-酮</name> | |
| 244 | <filename>pyrrol-2-one</filename> | |
| 245 | <authors>Jerome Pansanel</authors> | |
| 246 | <date>2009-07-06</date> | |
| 247 | </entry> | |
| 248 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_but-3-en-2-one"> | |
| 7 | <formula concise=" C 4 H 6 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H6O/c1-3-4(2)5/h3H,1H2,2H3"/> | |
| 9 | <name convention="IUPAC">But-3-en-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="0.911971" y3="1.488192" z3="0.391173"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.541711" y3="0.342277" z3="0.206453"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.800527" y3="0.004041" z3="-0.328233"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.731013" y3="0.915178" z3="-0.596142"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.422324" y3="-0.840510" z3="0.506774"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.990789" y3="-1.063613" z3="-0.493632"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.579719" y3="1.981899" z3="-0.445594"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.710083" y3="0.651232" z3="-0.985698"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.399366" y3="-0.551174" z3="0.914584"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.599598" y3="-1.424939" z3="-0.405647"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.937161" y3="-1.502584" z3="1.235961"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="2"/> | |
| 25 | <bond atomRefs2="a2 a3" order="1"/> | |
| 26 | <bond atomRefs2="a3 a4" order="2"/> | |
| 27 | <bond atomRefs2="a2 a5" order="1"/> | |
| 28 | <bond atomRefs2="a3 a6" order="1"/> | |
| 29 | <bond atomRefs2="a4 a7" order="1"/> | |
| 30 | <bond atomRefs2="a4 a8" order="1"/> | |
| 31 | <bond atomRefs2="a5 a9" order="1"/> | |
| 32 | <bond atomRefs2="a5 a10" order="1"/> | |
| 33 | <bond atomRefs2="a5 a11" order="1"/> | |
| 34 | </bondArray> | |
| 35 | <propertyList> | |
| 36 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">70.0898</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">70.0418648</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:mp" title="Melting point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-7</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:bp" title="Boiling point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">80</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohexa-2_4-diene-1_6-dione"> | |
| 7 | <formula concise=" C 6 H 4 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H"/> | |
| 9 | <name convention="IUPAC">Cyclohexa-2,4-diene-1,6-dione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.854956" y3="1.117214" z3="-0.101606"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.391472" y3="-0.221514" z3="0.063102"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.593888" y3="-1.294248" z3="0.161293"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.881852" y3="-1.170243" z3="0.106833"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.447724" y3="0.241496" z3="-0.066791"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.464324" y3="1.345937" z3="-0.163521"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.603172" y3="-2.142494" z3="0.195778"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.574056" y3="1.941516" z3="-0.174219"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.482109" y3="-0.324384" z3="0.104613"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.006054" y3="-2.303387" z3="0.285582"/> | |
| 21 | <atom id="a11" elementType="O" x3="-2.642305" y3="0.449765" z3="-0.122853"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.863157" y3="2.360342" z3="-0.288211"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="2"/> | |
| 27 | <bond atomRefs2="a3 a4" order="1"/> | |
| 28 | <bond atomRefs2="a4 a5" order="1"/> | |
| 29 | <bond atomRefs2="a5 a6" order="1"/> | |
| 30 | <bond atomRefs2="a6 a1" order="2"/> | |
| 31 | <bond atomRefs2="a4 a7" order="2"/> | |
| 32 | <bond atomRefs2="a1 a8" order="1"/> | |
| 33 | <bond atomRefs2="a2 a9" order="1"/> | |
| 34 | <bond atomRefs2="a3 a10" order="1"/> | |
| 35 | <bond atomRefs2="a5 a11" order="2"/> | |
| 36 | <bond atomRefs2="a6 a12" order="1"/> | |
| 37 | </bondArray> | |
| 38 | <propertyList> | |
| 39 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">108.0948</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">108.0211294</scalar> | |
| 44 | </property> | |
| 45 | </propertyList> | |
| 46 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_octan-2-one"> | |
| 7 | <formula concise=" C 8 H 16 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Octan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.345763" y3="0.343591" z3="1.758832"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.557010" y3="0.181425" z3="0.262353"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.710383" y3="-0.306516" z3="-0.421850"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.499268" y3="-0.454532" z3="-1.917810"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.716364" y3="-0.938748" z3="-2.675144"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.482983" y3="1.055024" z3="1.949406"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.017699" y3="-0.618500" z3="2.201573"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.388173" y3="-0.527412" z3="0.072188"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.881557" y3="1.144957" z3="-0.180231"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.544264" y3="0.396613" z3="-0.224582"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.029816" y3="-1.274096" z3="0.014638"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.331391" y3="-1.161745" z3="-2.118075"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.180367" y3="0.513654" z3="-2.355048"/> | |
| 24 | <atom id="a14" elementType="C" x3="-1.548357" y3="-0.977839" z3="-4.172539"/> | |
| 25 | <atom id="a15" elementType="C" x3="1.611889" y3="0.826167" z3="2.448526"/> | |
| 26 | <atom id="a16" elementType="C" x3="1.400676" y3="0.997489" z3="3.935844"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.943434" y3="1.784050" z3="2.000536"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.437631" y3="0.110551" z3="2.263424"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.611954" y3="1.730660" z3="4.151174"/> | |
| 30 | <atom id="a20" elementType="H" x3="2.316173" y3="1.345545" z3="4.430875"/> | |
| 31 | <atom id="a21" elementType="H" x3="1.107038" y3="0.053692" z3="4.414380"/> | |
| 32 | <atom id="a22" elementType="O" x3="-2.754143" y3="-1.275747" z3="-2.138966"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.425326" y3="-1.391045" z3="-4.687469"/> | |
| 34 | <atom id="a24" elementType="H" x3="-0.680422" y3="-1.590908" z3="-4.447734"/> | |
| 35 | <atom id="a25" elementType="H" x3="-1.378698" y3="0.033670" z3="-4.564302"/> | |
| 36 | </atomArray> | |
| 37 | <bondArray> | |
| 38 | <bond atomRefs2="a1 a2" order="1"/> | |
| 39 | <bond atomRefs2="a1 a6" order="1"/> | |
| 40 | <bond atomRefs2="a1 a7" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a2 a8" order="1"/> | |
| 43 | <bond atomRefs2="a2 a9" order="1"/> | |
| 44 | <bond atomRefs2="a3 a4" order="1"/> | |
| 45 | <bond atomRefs2="a3 a10" order="1"/> | |
| 46 | <bond atomRefs2="a3 a11" order="1"/> | |
| 47 | <bond atomRefs2="a4 a5" order="1"/> | |
| 48 | <bond atomRefs2="a4 a12" order="1"/> | |
| 49 | <bond atomRefs2="a4 a13" order="1"/> | |
| 50 | <bond atomRefs2="a5 a14" order="1"/> | |
| 51 | <bond atomRefs2="a1 a15" order="1"/> | |
| 52 | <bond atomRefs2="a15 a16" order="1"/> | |
| 53 | <bond atomRefs2="a15 a17" order="1"/> | |
| 54 | <bond atomRefs2="a15 a18" order="1"/> | |
| 55 | <bond atomRefs2="a16 a19" order="1"/> | |
| 56 | <bond atomRefs2="a16 a20" order="1"/> | |
| 57 | <bond atomRefs2="a16 a21" order="1"/> | |
| 58 | <bond atomRefs2="a14 a23" order="1"/> | |
| 59 | <bond atomRefs2="a14 a24" order="1"/> | |
| 60 | <bond atomRefs2="a14 a25" order="1"/> | |
| 61 | <bond atomRefs2="a22 a5" order="2"/> | |
| 62 | </bondArray> | |
| 63 | <propertyList> | |
| 64 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">128.2120</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 68 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">128.1201151</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:mp" title="Melting point"> | |
| 71 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-16</scalar> | |
| 72 | </property> | |
| 73 | <property dictRef="cml:bp" title="Boiling point"> | |
| 74 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">173</scalar> | |
| 75 | </property> | |
| 76 | </propertyList> | |
| 77 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_octan-3-one"> | |
| 7 | <formula concise=" C 8 H 16 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Octan-3-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.416398" y3="0.388057" z3="1.768443"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.681571" y3="0.177283" z3="0.286047"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.578635" y3="-0.265846" z3="-0.434830"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.405125" y3="-0.473532" z3="-1.926337"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.664750" y3="-0.941167" z3="-2.629863"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.398556" y3="1.126860" z3="1.908310"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.046580" y3="-0.551443" z3="2.226588"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.483984" y3="-0.574354" z3="0.146251"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.069137" y3="1.111576" z3="-0.167483"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.384875" y3="0.480436" z3="-0.281259"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.956769" y3="-1.210975" z3="0.005306"/> | |
| 22 | <atom id="a12" elementType="O" x3="0.645967" y3="-0.286849" z3="-2.505684"/> | |
| 23 | <atom id="a13" elementType="C" x3="-1.556303" y3="-0.994849" z3="-4.135050"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.668632" y3="0.858450" z3="2.491106"/> | |
| 25 | <atom id="a15" elementType="C" x3="1.407655" y3="1.077897" z3="3.964168"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.040766" y3="1.794544" z3="2.028799"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.481635" y3="0.117489" z3="2.356253"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.626765" y3="1.832232" z3="4.129345"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.311731" y3="1.423129" z3="4.481783"/> | |
| 30 | <atom id="a20" elementType="H" x3="1.078037" y3="0.154740" z3="4.459306"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.498731" y3="-1.334020" z3="-4.583731"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.767432" y3="-1.684594" z3="-4.462408"/> | |
| 33 | <atom id="a23" elementType="H" x3="-1.323794" y3="-0.009829" z3="-4.560319"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.498895" y3="-0.273354" z3="-2.334573"/> | |
| 35 | <atom id="a25" elementType="H" x3="-1.924992" y3="-1.941882" z3="-2.230166"/> | |
| 36 | </atomArray> | |
| 37 | <bondArray> | |
| 38 | <bond atomRefs2="a1 a2" order="1"/> | |
| 39 | <bond atomRefs2="a1 a6" order="1"/> | |
| 40 | <bond atomRefs2="a1 a7" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a2 a8" order="1"/> | |
| 43 | <bond atomRefs2="a2 a9" order="1"/> | |
| 44 | <bond atomRefs2="a3 a4" order="1"/> | |
| 45 | <bond atomRefs2="a3 a10" order="1"/> | |
| 46 | <bond atomRefs2="a3 a11" order="1"/> | |
| 47 | <bond atomRefs2="a4 a5" order="1"/> | |
| 48 | <bond atomRefs2="a5 a13" order="1"/> | |
| 49 | <bond atomRefs2="a1 a14" order="1"/> | |
| 50 | <bond atomRefs2="a14 a15" order="1"/> | |
| 51 | <bond atomRefs2="a14 a16" order="1"/> | |
| 52 | <bond atomRefs2="a14 a17" order="1"/> | |
| 53 | <bond atomRefs2="a15 a18" order="1"/> | |
| 54 | <bond atomRefs2="a15 a19" order="1"/> | |
| 55 | <bond atomRefs2="a15 a20" order="1"/> | |
| 56 | <bond atomRefs2="a13 a21" order="1"/> | |
| 57 | <bond atomRefs2="a13 a22" order="1"/> | |
| 58 | <bond atomRefs2="a13 a23" order="1"/> | |
| 59 | <bond atomRefs2="a4 a12" order="2"/> | |
| 60 | <bond atomRefs2="a5 a24" order="1"/> | |
| 61 | <bond atomRefs2="a5 a25" order="1"/> | |
| 62 | </bondArray> | |
| 63 | <propertyList> | |
| 64 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">128.2120</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 68 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">128.1201151</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:bp" title="Boiling point"> | |
| 71 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">167</scalar> | |
| 72 | </property> | |
| 73 | </propertyList> | |
| 74 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_octan-4-one"> | |
| 7 | <formula concise=" C 8 H 16 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Octan-4-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.358941" y3="0.437035" z3="1.864223"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.559531" y3="0.183053" z3="0.381227"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.707045" y3="-0.183720" z3="-0.366198"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.503439" y3="-0.374234" z3="-1.856086"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.726558" y3="-0.889113" z3="-2.593686"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.378670" y3="1.250487" z3="2.015366"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.084526" y3="-0.457014" z3="2.346859"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.296622" y3="-0.632543" z3="0.233017"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.000574" y3="1.078782" z3="-0.101712"/> | |
| 20 | <atom id="a10" elementType="O" x3="-1.786205" y3="-0.310796" z3="0.177704"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.441138" y3="-1.064273" z3="-4.068425"/> | |
| 22 | <atom id="a12" elementType="C" x3="1.673511" y3="0.794907" z3="2.540357"/> | |
| 23 | <atom id="a13" elementType="C" x3="1.482660" y3="1.036754" z3="4.020556"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.111874" y3="1.694154" z3="2.063295"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.413056" y3="-0.015085" z3="2.381852"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.778080" y3="1.857955" z3="4.208466"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.430928" y3="1.298700" z3="4.507148"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.087481" y3="0.146622" z3="4.528167"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.326161" y3="-1.435547" z3="-4.600204"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.629134" y3="-1.782592" z3="-4.243689"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.146936" y3="-0.117608" z3="-4.540947"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.576236" y3="-0.192602" z3="-2.449825"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.055307" y3="-1.851086" z3="-2.153244"/> | |
| 34 | <atom id="a24" elementType="H" x3="0.348392" y3="-1.067871" z3="-2.007949"/> | |
| 35 | <atom id="a25" elementType="H" x3="-0.180295" y3="0.595637" z3="-2.286271"/> | |
| 36 | </atomArray> | |
| 37 | <bondArray> | |
| 38 | <bond atomRefs2="a1 a2" order="1"/> | |
| 39 | <bond atomRefs2="a1 a6" order="1"/> | |
| 40 | <bond atomRefs2="a1 a7" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a2 a8" order="1"/> | |
| 43 | <bond atomRefs2="a2 a9" order="1"/> | |
| 44 | <bond atomRefs2="a3 a4" order="1"/> | |
| 45 | <bond atomRefs2="a3 a10" order="2"/> | |
| 46 | <bond atomRefs2="a4 a5" order="1"/> | |
| 47 | <bond atomRefs2="a5 a11" order="1"/> | |
| 48 | <bond atomRefs2="a1 a12" order="1"/> | |
| 49 | <bond atomRefs2="a12 a13" order="1"/> | |
| 50 | <bond atomRefs2="a12 a14" order="1"/> | |
| 51 | <bond atomRefs2="a12 a15" order="1"/> | |
| 52 | <bond atomRefs2="a13 a16" order="1"/> | |
| 53 | <bond atomRefs2="a13 a17" order="1"/> | |
| 54 | <bond atomRefs2="a13 a18" order="1"/> | |
| 55 | <bond atomRefs2="a11 a19" order="1"/> | |
| 56 | <bond atomRefs2="a11 a20" order="1"/> | |
| 57 | <bond atomRefs2="a11 a21" order="1"/> | |
| 58 | <bond atomRefs2="a5 a22" order="1"/> | |
| 59 | <bond atomRefs2="a5 a23" order="1"/> | |
| 60 | <bond atomRefs2="a4 a24" order="1"/> | |
| 61 | <bond atomRefs2="a4 a25" order="1"/> | |
| 62 | </bondArray> | |
| 63 | <propertyList> | |
| 64 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">128.2120</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 68 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">128.1201151</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:bp" title="Boiling point"> | |
| 71 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">166</scalar> | |
| 72 | </property> | |
| 73 | </propertyList> | |
| 74 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cyclohexa-2_5-diene-1_4-dione"> | |
| 7 | <formula concise=" C 6 H 4 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H"/> | |
| 9 | <name convention="IUPAC">Cyclohexa-2,5-diene-1,4-dione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.896069" y3="1.131230" z3="-0.102068"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.407349" y3="-0.254761" z3="0.067292"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.580235" y3="-1.298949" z3="0.161476"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.896027" y3="-1.131164" z3="0.102101"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.407372" y3="0.254782" z3="-0.067161"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.580197" y3="1.298996" z3="-0.161436"/> | |
| 17 | <atom id="a7" elementType="O" x3="-1.649738" y3="-2.082783" z3="0.187842"/> | |
| 18 | <atom id="a8" elementType="O" x3="1.649903" y3="2.082791" z3="-0.188083"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.496446" y3="-0.382832" z3="0.111595"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.961475" y3="-2.320523" z3="0.286300"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.961659" y3="2.320434" z3="-0.286431"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.496484" y3="0.382778" z3="-0.111429"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="2"/> | |
| 27 | <bond atomRefs2="a3 a4" order="1"/> | |
| 28 | <bond atomRefs2="a4 a5" order="1"/> | |
| 29 | <bond atomRefs2="a5 a6" order="2"/> | |
| 30 | <bond atomRefs2="a6 a1" order="1"/> | |
| 31 | <bond atomRefs2="a4 a7" order="2"/> | |
| 32 | <bond atomRefs2="a1 a8" order="2"/> | |
| 33 | <bond atomRefs2="a2 a9" order="1"/> | |
| 34 | <bond atomRefs2="a3 a10" order="1"/> | |
| 35 | <bond atomRefs2="a6 a11" order="1"/> | |
| 36 | <bond atomRefs2="a5 a12" order="1"/> | |
| 37 | </bondArray> | |
| 38 | <propertyList> | |
| 39 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">108.0948</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">108.0211294</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:mp" title="Melting point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">113</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentan-2-one"> | |
| 7 | <formula concise=" C 5 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Pentan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="3.104913" y3="0.172532" z3="1.681099"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.501498" y3="0.106434" z3="0.766479"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.772396" y3="0.956860" z3="0.127090"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.793057" y3="-0.811450" z3="0.239819"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.019974" y3="0.110380" z3="1.043840"/> | |
| 16 | <atom id="a6" elementType="O" x3="0.579993" y3="0.239520" z3="2.169901"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.149605" y3="-0.059763" z3="-0.181901"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.451585" y3="0.699917" z3="-0.931436"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.388588" y3="-1.041922" z3="-0.638430"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.341263" y3="0.040036" z3="0.087619"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.641607" y3="-0.718579" z3="0.837197"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.576898" y3="1.019983" z3="0.547628"/> | |
| 23 | <atom id="a13" elementType="C" x3="-2.139474" y3="-0.142171" z3="-1.183855"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.888329" y3="0.618838" z3="-1.934862"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.957258" y3="-1.123846" z3="-1.641328"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.216781" y3="-0.066771" z3="-0.988860"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a2 a4" order="1"/> | |
| 32 | <bond atomRefs2="a2 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a5 a7" order="1"/> | |
| 35 | <bond atomRefs2="a7 a8" order="1"/> | |
| 36 | <bond atomRefs2="a7 a9" order="1"/> | |
| 37 | <bond atomRefs2="a7 a10" order="1"/> | |
| 38 | <bond atomRefs2="a10 a11" order="1"/> | |
| 39 | <bond atomRefs2="a10 a12" order="1"/> | |
| 40 | <bond atomRefs2="a10 a13" order="1"/> | |
| 41 | <bond atomRefs2="a13 a14" order="1"/> | |
| 42 | <bond atomRefs2="a13 a15" order="1"/> | |
| 43 | <bond atomRefs2="a13 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1323</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.0731649</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-78</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:bp" title="Boiling point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">102</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentan-3-one"> | |
| 7 | <formula concise=" C 5 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3"/> | |
| 9 | <name convention="IUPAC">Pentan-3-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="2.852685" y3="-0.292330" z3="1.905379"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.386620" y3="-0.202026" z3="0.915796"/> | |
| 13 | <atom id="a3" elementType="H" x3="2.799728" y3="0.695011" z3="0.436284"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.707432" y3="-1.065872" z3="0.319096"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.882825" y3="-0.130886" z3="1.032544"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.498312" y3="-1.034791" z3="1.546362"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.591992" y3="0.725795" z3="1.673202"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.155174" y3="0.002042" z3="-0.291243"/> | |
| 19 | <atom id="a9" elementType="O" x3="0.727824" y3="0.035771" z3="-1.362091"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.352942" y3="0.087667" z3="-0.156781"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.702263" y3="-0.819609" z3="0.375843"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.591727" y3="0.939348" z3="0.511444"/> | |
| 23 | <atom id="a13" elementType="C" x3="-2.090407" y3="0.235439" z3="-1.466108"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.786848" y3="1.143595" z3="-2.003134"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.904525" y3="-0.614685" z3="-2.135406"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.173879" y3="0.295530" z3="-1.301187"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a2 a4" order="1"/> | |
| 32 | <bond atomRefs2="a2 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="1"/> | |
| 34 | <bond atomRefs2="a5 a7" order="1"/> | |
| 35 | <bond atomRefs2="a5 a8" order="1"/> | |
| 36 | <bond atomRefs2="a8 a9" order="2"/> | |
| 37 | <bond atomRefs2="a8 a10" order="1"/> | |
| 38 | <bond atomRefs2="a10 a11" order="1"/> | |
| 39 | <bond atomRefs2="a10 a12" order="1"/> | |
| 40 | <bond atomRefs2="a10 a13" order="1"/> | |
| 41 | <bond atomRefs2="a13 a14" order="1"/> | |
| 42 | <bond atomRefs2="a13 a15" order="1"/> | |
| 43 | <bond atomRefs2="a13 a16" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1323</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.0731649</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-42</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:bp" title="Boiling point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">101</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pyran-2-one"> | |
| 7 | <formula concise=" C 5 H 4 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H"/> | |
| 9 | <name convention="IUPAC">Pyran-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="1.541287" y3="0.405612" z3="-0.000006"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.162079" y3="-0.930458" z3="0.000002"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.256521" y3="-1.289461" z3="0.000008"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.181837" y3="-0.307039" z3="0.000004"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.754554" y3="1.065566" z3="-0.000003"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.569580" y3="1.350111" z3="0.000005"/> | |
| 17 | <atom id="a7" elementType="O" x3="2.157821" y3="-1.620148" z3="-0.000007"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.502036" y3="1.863272" z3="0.000003"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.030202" y3="2.341442" z3="-0.000004"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.511317" y3="-2.353816" z3="-0.000002"/> | |
| 21 | <atom id="a11" elementType="H" x3="-2.254704" y3="-0.525081" z3="-0.000002"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="1"/> | |
| 25 | <bond atomRefs2="a2 a3" order="1"/> | |
| 26 | <bond atomRefs2="a3 a4" order="2"/> | |
| 27 | <bond atomRefs2="a4 a5" order="1"/> | |
| 28 | <bond atomRefs2="a6 a1" order="1"/> | |
| 29 | <bond atomRefs2="a6 a5" order="2"/> | |
| 30 | <bond atomRefs2="a2 a7" order="2"/> | |
| 31 | <bond atomRefs2="a5 a8" order="1"/> | |
| 32 | <bond atomRefs2="a6 a9" order="1"/> | |
| 33 | <bond atomRefs2="a3 a10" order="1"/> | |
| 34 | <bond atomRefs2="a4 a11" order="1"/> | |
| 35 | </bondArray> | |
| 36 | <propertyList> | |
| 37 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">96.0841</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">96.0211294</scalar> | |
| 42 | </property> | |
| 43 | </propertyList> | |
| 44 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pyran-4-one"> | |
| 7 | <formula concise=" C 5 H 4 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H"/> | |
| 9 | <name convention="IUPAC">Pyran-4-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="1.554057" y3="0.383715" z3="0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.143826" y3="-0.920023" z3="0.000000"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.143705" y3="-1.307865" z3="0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.221188" y3="-0.301514" z3="-0.000000"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.735976" y3="1.090741" z3="0.000000"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.584123" y3="1.346683" z3="0.000000"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.405634" y3="-0.593839" z3="0.000000"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.031762" y3="-1.557595" z3="0.000000"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.412775" y3="-2.368998" z3="0.000000"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.468140" y3="1.904593" z3="0.000000"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.073648" y3="2.324103" z3="0.000000"/> | |
| 22 | </atomArray> | |
| 23 | <bondArray> | |
| 24 | <bond atomRefs2="a1 a2" order="1"/> | |
| 25 | <bond atomRefs2="a2 a3" order="2"/> | |
| 26 | <bond atomRefs2="a3 a4" order="1"/> | |
| 27 | <bond atomRefs2="a4 a5" order="1"/> | |
| 28 | <bond atomRefs2="a6 a1" order="1"/> | |
| 29 | <bond atomRefs2="a6 a5" order="2"/> | |
| 30 | <bond atomRefs2="a4 a7" order="2"/> | |
| 31 | <bond atomRefs2="a2 a8" order="1"/> | |
| 32 | <bond atomRefs2="a3 a9" order="1"/> | |
| 33 | <bond atomRefs2="a5 a10" order="1"/> | |
| 34 | <bond atomRefs2="a6 a11" order="1"/> | |
| 35 | </bondArray> | |
| 36 | <propertyList> | |
| 37 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">96.0841</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 41 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">96.0211294</scalar> | |
| 42 | </property> | |
| 43 | </propertyList> | |
| 44 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pyrrol-2-one"> | |
| 7 | <formula concise=" C 4 H 3 N 1 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H3NO/c6-4-2-1-3-5-4/h1-3H"/> | |
| 9 | <name convention="IUPAC">Pyrrol-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.451148" y3="0.919437" z3="-0.006652"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.245198" y3="-0.344043" z3="-0.028751"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.854236" y3="0.600346" z3="0.021044"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.942805" y3="-0.910531" z3="0.017576"/> | |
| 15 | <atom id="a5" elementType="N" x3="0.476983" y3="-1.393794" z3="-0.015534"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.897269" y3="-1.637719" z3="0.036028"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.908530" y3="1.907206" z3="-0.013210"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.722663" y3="1.255392" z3="0.042576"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.335114" y3="-0.396293" z3="-0.053077"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="1"/> | |
| 23 | <bond atomRefs2="a1 a3" order="2"/> | |
| 24 | <bond atomRefs2="a3 a4" order="1"/> | |
| 25 | <bond atomRefs2="a4 a5" order="1"/> | |
| 26 | <bond atomRefs2="a2 a5" order="2"/> | |
| 27 | <bond atomRefs2="a4 a6" order="2"/> | |
| 28 | <bond atomRefs2="a1 a7" order="1"/> | |
| 29 | <bond atomRefs2="a3 a8" order="1"/> | |
| 30 | <bond atomRefs2="a2 a9" order="1"/> | |
| 31 | </bondArray> | |
| 32 | <propertyList> | |
| 33 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">81.0727</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">81.0214637</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:mp" title="Melting point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius"></scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:bp" title="Boiling point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius"></scalar> | |
| 44 | </property> | |
| 45 | </propertyList> | |
| 46 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "macrocycles") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Macrocycles</title> | |
| 4 | <title xml:lang="de">Makrozyklen</title> | |
| 5 | <title xml:lang="es">Macrociclos</title> | |
| 6 | <title xml:lang="fr">Macrocycles</title> | |
| 7 | <title xml:lang="nl">Grote ringsysteme</title> | |
| 8 | <title xml:lang="tw">Macrocycles 大環類</title> | |
| 9 | <entry id="CS_porphyrin"> | |
| 10 | <name xml:lang="en">Porphin</name> | |
| 11 | <name xml:lang="fr">Porphine</name> | |
| 12 | <name xml:lang="tw">Porphin 卟吩/四聯吡咯環</name> | |
| 13 | <filename>porphin</filename> | |
| 14 | <authors>Jerome Pansanel</authors> | |
| 15 | <date>2006-11-21</date> | |
| 16 | </entry> | |
| 17 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_porphyrin"> | |
| 7 | <formula concise=" C 20 H 14 N 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-"/> | |
| 9 | <name convention="IUPAC">Porphyrin</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.907335" y3="1.932793" z3="-0.004212"/> | |
| 12 | <atom id="a2" elementType="C" x3="4.339238" y3="0.645018" z3="-0.003134"/> | |
| 13 | <atom id="a3" elementType="C" x3="3.151443" y3="-0.223227" z3="0.005477"/> | |
| 14 | <atom id="a4" elementType="C" x3="2.433387" y3="1.908125" z3="0.005978"/> | |
| 15 | <atom id="a5" elementType="N" x3="2.002640" y3="0.643641" z3="0.012089"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.601786" y3="3.078419" z3="0.000921"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.247641" y3="3.082350" z3="0.046601"/> | |
| 18 | <atom id="a8" elementType="N" x3="-0.613273" y3="1.952243" z3="0.199060"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.965687" y3="2.387242" z3="0.045888"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.629879" y3="4.263802" z3="-0.006432"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.921227" y3="3.858272" z3="-0.006811"/> | |
| 22 | <atom id="a12" elementType="C" x3="-3.074416" y3="1.609917" z3="-0.000762"/> | |
| 23 | <atom id="a13" elementType="C" x3="-3.087474" y3="0.174311" z3="0.003727"/> | |
| 24 | <atom id="a14" elementType="N" x3="-2.011106" y3="-0.616818" z3="0.010471"/> | |
| 25 | <atom id="a15" elementType="C" x3="-3.928781" y3="-1.951667" z3="-0.007053"/> | |
| 26 | <atom id="a16" elementType="C" x3="-4.310774" y3="-0.648213" z3="-0.007916"/> | |
| 27 | <atom id="a17" elementType="C" x3="-0.225759" y3="-3.082536" z3="0.008610"/> | |
| 28 | <atom id="a18" elementType="N" x3="0.620542" y3="-1.974906" z3="0.023185"/> | |
| 29 | <atom id="a19" elementType="C" x3="1.948024" y3="-2.400107" z3="0.009670"/> | |
| 30 | <atom id="a20" elementType="C" x3="1.930827" y3="-3.818467" z3="-0.008971"/> | |
| 31 | <atom id="a21" elementType="C" x3="0.598995" y3="-4.236561" z3="-0.009628"/> | |
| 32 | <atom id="a22" elementType="C" x3="3.117580" y3="-1.574947" z3="0.007881"/> | |
| 33 | <atom id="a23" elementType="C" x3="-1.657017" y3="-3.074287" z3="0.005548"/> | |
| 34 | <atom id="a24" elementType="C" x3="-2.457857" y3="-1.984844" z3="0.002873"/> | |
| 35 | <atom id="a25" elementType="H" x3="4.501027" y3="2.844163" z3="-0.009585"/> | |
| 36 | <atom id="a26" elementType="H" x3="5.362598" y3="0.276157" z3="-0.008123"/> | |
| 37 | <atom id="a27" elementType="H" x3="2.126785" y3="4.040273" z3="-0.054195"/> | |
| 38 | <atom id="a28" elementType="H" x3="-0.328846" y3="1.046557" z3="-0.100682"/> | |
| 39 | <atom id="a29" elementType="H" x3="-0.248899" y3="5.283427" z3="-0.040031"/> | |
| 40 | <atom id="a30" elementType="H" x3="-2.816794" y3="4.476885" z3="-0.040753"/> | |
| 41 | <atom id="a31" elementType="H" x3="-4.055079" y3="2.098802" z3="-0.056305"/> | |
| 42 | <atom id="a32" elementType="H" x3="-4.557518" y3="-2.839334" z3="-0.013001"/> | |
| 43 | <atom id="a33" elementType="H" x3="-5.318964" y3="-0.240098" z3="-0.014026"/> | |
| 44 | <atom id="a34" elementType="H" x3="0.323208" y3="-1.028248" z3="0.041624"/> | |
| 45 | <atom id="a35" elementType="H" x3="2.812154" y3="-4.455390" z3="-0.021526"/> | |
| 46 | <atom id="a36" elementType="H" x3="0.239687" y3="-5.262858" z3="-0.022785"/> | |
| 47 | <atom id="a37" elementType="H" x3="4.070815" y3="-2.121876" z3="0.004742"/> | |
| 48 | <atom id="a38" elementType="H" x3="-2.126364" y3="-4.068013" z3="0.001585"/> | |
| 49 | </atomArray> | |
| 50 | <bondArray> | |
| 51 | <bond atomRefs2="a1 a2" order="2"/> | |
| 52 | <bond atomRefs2="a2 a3" order="1"/> | |
| 53 | <bond atomRefs2="a1 a4" order="1"/> | |
| 54 | <bond atomRefs2="a4 a5" order="2"/> | |
| 55 | <bond atomRefs2="a5 a3" order="1"/> | |
| 56 | <bond atomRefs2="a4 a6" order="1"/> | |
| 57 | <bond atomRefs2="a6 a7" order="2"/> | |
| 58 | <bond atomRefs2="a7 a8" order="1"/> | |
| 59 | <bond atomRefs2="a8 a9" order="1"/> | |
| 60 | <bond atomRefs2="a7 a10" order="1"/> | |
| 61 | <bond atomRefs2="a10 a11" order="2"/> | |
| 62 | <bond atomRefs2="a11 a9" order="1"/> | |
| 63 | <bond atomRefs2="a9 a12" order="2"/> | |
| 64 | <bond atomRefs2="a12 a13" order="1"/> | |
| 65 | <bond atomRefs2="a13 a14" order="2"/> | |
| 66 | <bond atomRefs2="a15 a16" order="2"/> | |
| 67 | <bond atomRefs2="a16 a13" order="1"/> | |
| 68 | <bond atomRefs2="a17 a18" order="1"/> | |
| 69 | <bond atomRefs2="a18 a19" order="1"/> | |
| 70 | <bond atomRefs2="a19 a20" order="2"/> | |
| 71 | <bond atomRefs2="a20 a21" order="1"/> | |
| 72 | <bond atomRefs2="a21 a17" order="2"/> | |
| 73 | <bond atomRefs2="a3 a22" order="2"/> | |
| 74 | <bond atomRefs2="a22 a19" order="1"/> | |
| 75 | <bond atomRefs2="a14 a24" order="1"/> | |
| 76 | <bond atomRefs2="a24 a15" order="1"/> | |
| 77 | <bond atomRefs2="a24 a23" order="2"/> | |
| 78 | <bond atomRefs2="a23 a17" order="1"/> | |
| 79 | <bond atomRefs2="a1 a25" order="1"/> | |
| 80 | <bond atomRefs2="a2 a26" order="1"/> | |
| 81 | <bond atomRefs2="a6 a27" order="1"/> | |
| 82 | <bond atomRefs2="a8 a28" order="1"/> | |
| 83 | <bond atomRefs2="a10 a29" order="1"/> | |
| 84 | <bond atomRefs2="a11 a30" order="1"/> | |
| 85 | <bond atomRefs2="a12 a31" order="1"/> | |
| 86 | <bond atomRefs2="a15 a32" order="1"/> | |
| 87 | <bond atomRefs2="a16 a33" order="1"/> | |
| 88 | <bond atomRefs2="a18 a34" order="1"/> | |
| 89 | <bond atomRefs2="a20 a35" order="1"/> | |
| 90 | <bond atomRefs2="a21 a36" order="1"/> | |
| 91 | <bond atomRefs2="a22 a37" order="1"/> | |
| 92 | <bond atomRefs2="a23 a38" order="1"/> | |
| 93 | </bondArray> | |
| 94 | <propertyList> | |
| 95 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 96 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">310.3520</scalar> | |
| 97 | </property> | |
| 98 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 99 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">310.1218465</scalar> | |
| 100 | </property> | |
| 101 | </propertyList> | |
| 102 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "natural_products") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_D-luciferin"> | |
| 7 | <formula concise=" C 11 H 8 N 2 O 3 S 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1/f/h15H"/> | |
| 9 | <name convention="IUPAC">(4S)-2-(6-Hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="4.644363" y3="0.706712" z3="-0.020407"/> | |
| 12 | <atom id="a2" elementType="C" x3="4.517329" y3="-0.413651" z3="0.831119"/> | |
| 13 | <atom id="a3" elementType="C" x3="3.280340" y3="-0.998650" z3="1.023462"/> | |
| 14 | <atom id="a4" elementType="C" x3="2.172597" y3="-0.456095" z3="0.358754"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.301455" y3="0.666134" z3="-0.495023"/> | |
| 16 | <atom id="a6" elementType="C" x3="3.547474" y3="1.256496" z3="-0.689781"/> | |
| 17 | <atom id="a7" elementType="S" x3="0.756411" y3="1.112389" z3="-1.179509"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.013228" y3="-0.237512" z3="-0.282661"/> | |
| 19 | <atom id="a9" elementType="N" x3="0.844369" y3="-0.946599" z3="0.457286"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.418499" y3="-0.541986" z3="-0.345352"/> | |
| 21 | <atom id="a11" elementType="N" x3="-2.258113" y3="-0.034695" z3="0.508169"/> | |
| 22 | <atom id="a12" elementType="C" x3="-3.657100" y3="-0.478415" z3="0.336995"/> | |
| 23 | <atom id="a13" elementType="C" x3="-3.781539" y3="-1.353182" z3="-0.930695"/> | |
| 24 | <atom id="a14" elementType="C" x3="-4.557743" y3="0.749474" z3="0.277184"/> | |
| 25 | <atom id="a15" elementType="O" x3="-5.255921" y3="0.979884" z3="1.410999"/> | |
| 26 | <atom id="a16" elementType="O" x3="-4.738022" y3="1.522734" z3="-0.643312"/> | |
| 27 | <atom id="a17" elementType="O" x3="5.908574" y3="1.208455" z3="-0.140159"/> | |
| 28 | <atom id="a18" elementType="S" x3="-2.091860" y3="-1.637308" z3="-1.580506"/> | |
| 29 | <atom id="a19" elementType="H" x3="5.404062" y3="-0.814418" z3="1.336872"/> | |
| 30 | <atom id="a20" elementType="H" x3="3.162661" y3="-1.867894" z3="1.680319"/> | |
| 31 | <atom id="a21" elementType="H" x3="3.651931" y3="2.125811" z3="-1.349797"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.892308" y3="-1.079998" z3="1.251157"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.404527" y3="-0.877101" z3="-1.710105"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.261122" y3="-2.320825" z3="-0.702546"/> | |
| 35 | <atom id="a25" elementType="H" x3="5.879440" y3="1.951550" z3="-0.730249"/> | |
| 36 | <atom id="a26" elementType="H" x3="-5.767478" y3="1.778693" z3="1.327786"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="2"/> | |
| 41 | <bond atomRefs2="a3 a4" order="1"/> | |
| 42 | <bond atomRefs2="a4 a5" order="2"/> | |
| 43 | <bond atomRefs2="a5 a6" order="1"/> | |
| 44 | <bond atomRefs2="a6 a1" order="2"/> | |
| 45 | <bond atomRefs2="a5 a7" order="1"/> | |
| 46 | <bond atomRefs2="a7 a8" order="1"/> | |
| 47 | <bond atomRefs2="a8 a9" order="2"/> | |
| 48 | <bond atomRefs2="a4 a9" order="1"/> | |
| 49 | <bond atomRefs2="a8 a10" order="1"/> | |
| 50 | <bond atomRefs2="a10 a11" order="2"/> | |
| 51 | <bond atomRefs2="a11 a12" order="1"/> | |
| 52 | <bond atomRefs2="a13 a12" order="1"/> | |
| 53 | <bond atomRefs2="a12 a14" order="1"/> | |
| 54 | <bond atomRefs2="a14 a15" order="1"/> | |
| 55 | <bond atomRefs2="a14 a16" order="2"/> | |
| 56 | <bond atomRefs2="a17 a1" order="1"/> | |
| 57 | <bond atomRefs2="a10 a18" order="1"/> | |
| 58 | <bond atomRefs2="a18 a13" order="1"/> | |
| 59 | <bond atomRefs2="a2 a19" order="1"/> | |
| 60 | <bond atomRefs2="a3 a20" order="1"/> | |
| 61 | <bond atomRefs2="a6 a21" order="1"/> | |
| 62 | <bond atomRefs2="a12 a22" order="1"/> | |
| 63 | <bond atomRefs2="a13 a23" order="1"/> | |
| 64 | <bond atomRefs2="a13 a24" order="1"/> | |
| 65 | <bond atomRefs2="a17 a25" order="1"/> | |
| 66 | <bond atomRefs2="a15 a26" order="1"/> | |
| 67 | </bondArray> | |
| 68 | <propertyList> | |
| 69 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 70 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">280.3228</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 73 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">279.9976341</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:mp" title="Melting point"> | |
| 76 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius"></scalar> | |
| 77 | </property> | |
| 78 | <property dictRef="cml:bp" title="Boiling point"> | |
| 79 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius"></scalar> | |
| 80 | </property> | |
| 81 | </propertyList> | |
| 82 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_R-adrenaline"> | |
| 7 | <formula concise=" C 9 H 13 N 1 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1"/> | |
| 9 | <name convention="IUPAC">4-[(1R)-1-Hydroxy-2-methylaminoethyl]benzene-1,2-diol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.846344" y3="0.187428" z3="1.002639"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.062086" y3="-1.132179" z3="0.587453"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.117040" y3="-1.757867" z3="-0.255635"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.977244" y3="-1.064027" z3="-0.668769"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.777924" y3="0.251134" z3="-0.251558"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.711202" y3="0.868150" z3="0.581297"/> | |
| 17 | <atom id="a7" elementType="O" x3="4.206605" y3="-1.723231" z3="1.045755"/> | |
| 18 | <atom id="a8" elementType="O" x3="2.377003" y3="-3.053510" z3="-0.635006"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.455146" y3="1.014460" z3="-0.683434"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.674656" y3="0.517765" z3="0.116375"/> | |
| 21 | <atom id="a11" elementType="N" x3="-2.795362" y3="1.488412" z3="0.032005"/> | |
| 22 | <atom id="a12" elementType="C" x3="-4.014823" y3="1.009777" z3="0.705306"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.573655" y3="0.680052" z3="1.658791"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.232278" y3="-1.543020" z3="-1.318333"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.548638" y3="1.900900" z3="0.912120"/> | |
| 26 | <atom id="a16" elementType="H" x3="4.242344" y3="-2.612140" z3="0.717373"/> | |
| 27 | <atom id="a17" elementType="H" x3="1.653036" y3="-3.340907" z3="-1.176393"/> | |
| 28 | <atom id="a18" elementType="O" x3="-0.748497" y3="0.818876" z3="-2.056666"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.397496" y3="0.426816" z3="1.185614"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.968396" y3="-0.501552" z3="-0.219572"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.994978" y3="1.691677" z3="-0.924908"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.796536" y3="1.773798" z3="0.608864"/> | |
| 33 | <atom id="a23" elementType="H" x3="-3.808158" y3="0.865348" z3="1.774104"/> | |
| 34 | <atom id="a24" elementType="H" x3="-4.407922" y3="0.061636" z3="0.306131"/> | |
| 35 | <atom id="a25" elementType="H" x3="-0.295812" y3="2.109175" z3="-0.508849"/> | |
| 36 | <atom id="a26" elementType="H" x3="0.032386" y3="1.063028" z3="-2.534703"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="2"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a3 a4" order="2"/> | |
| 42 | <bond atomRefs2="a4 a5" order="1"/> | |
| 43 | <bond atomRefs2="a1 a6" order="1"/> | |
| 44 | <bond atomRefs2="a6 a5" order="2"/> | |
| 45 | <bond atomRefs2="a2 a7" order="1"/> | |
| 46 | <bond atomRefs2="a3 a8" order="1"/> | |
| 47 | <bond atomRefs2="a5 a9" order="1"/> | |
| 48 | <bond atomRefs2="a9 a10" order="1"/> | |
| 49 | <bond atomRefs2="a10 a11" order="1"/> | |
| 50 | <bond atomRefs2="a11 a12" order="1"/> | |
| 51 | <bond atomRefs2="a1 a13" order="1"/> | |
| 52 | <bond atomRefs2="a4 a14" order="1"/> | |
| 53 | <bond atomRefs2="a6 a15" order="1"/> | |
| 54 | <bond atomRefs2="a7 a16" order="1"/> | |
| 55 | <bond atomRefs2="a8 a17" order="1"/> | |
| 56 | <bond atomRefs2="a9 a18" order="1"/> | |
| 57 | <bond atomRefs2="a10 a19" order="1"/> | |
| 58 | <bond atomRefs2="a10 a20" order="1"/> | |
| 59 | <bond atomRefs2="a11 a21" order="1"/> | |
| 60 | <bond atomRefs2="a12 a22" order="1"/> | |
| 61 | <bond atomRefs2="a12 a23" order="1"/> | |
| 62 | <bond atomRefs2="a12 a24" order="1"/> | |
| 63 | <bond atomRefs2="a9 a25" order="1"/> | |
| 64 | <bond atomRefs2="a18 a26" order="1"/> | |
| 65 | </bondArray> | |
| 66 | <propertyList> | |
| 67 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 68 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">183.2044</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 71 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">183.0895433</scalar> | |
| 72 | </property> | |
| 73 | <property dictRef="cml:mp" title="Melting point"> | |
| 74 | <!-- decomposition --> | |
| 75 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">197</scalar> | |
| 76 | </property> | |
| 77 | <property dictRef="cml:bp" title="Boiling point"> | |
| 78 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius"></scalar> | |
| 79 | </property> | |
| 80 | </propertyList> | |
| 81 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_coelenterazine"> | |
| 7 | <formula concise=" C 26 H 21 N 3 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2"/> | |
| 9 | <name convention="IUPAC">8-Benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7H-imidazo[1,2-a]pyrazin-3-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="O" x3="6.531952" y3="3.490002" z3="-1.940170"/> | |
| 12 | <atom id="a2" elementType="C" x3="5.301165" y3="2.953249" z3="-1.685015"/> | |
| 13 | <atom id="a3" elementType="C" x3="4.141143" y3="3.352515" z3="-2.363350"/> | |
| 14 | <atom id="a4" elementType="C" x3="2.928395" y3="2.761139" z3="-2.035986"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.870473" y3="1.773629" z3="-1.050381"/> | |
| 16 | <atom id="a6" elementType="C" x3="4.031842" y3="1.382762" z3="-0.377314"/> | |
| 17 | <atom id="a7" elementType="C" x3="5.250804" y3="1.965792" z3="-0.690138"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.579259" y3="1.157759" z3="-0.721018"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.529773" y3="1.894320" z3="-0.291068"/> | |
| 20 | <atom id="a10" elementType="N" x3="-0.724864" y3="1.258494" z3="-0.091179"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.758832" y3="-0.202656" z3="-0.139449"/> | |
| 22 | <atom id="a12" elementType="C" x3="0.287374" y3="-0.939231" z3="-0.585940"/> | |
| 23 | <atom id="a13" elementType="N" x3="1.533008" y3="-0.284405" z3="-0.815681"/> | |
| 24 | <atom id="a14" elementType="C" x3="0.245905" y3="-2.425802" z3="-0.761079"/> | |
| 25 | <atom id="a15" elementType="C" x3="0.448605" y3="-2.803037" z3="-2.196446"/> | |
| 26 | <atom id="a16" elementType="C" x3="-0.635744" y3="-2.804152" z3="-3.076121"/> | |
| 27 | <atom id="a17" elementType="C" x3="-0.450535" y3="-3.158726" z3="-4.407608"/> | |
| 28 | <atom id="a18" elementType="C" x3="0.813989" y3="-3.515604" z3="-4.864630"/> | |
| 29 | <atom id="a19" elementType="C" x3="1.895132" y3="-3.521013" z3="-3.989999"/> | |
| 30 | <atom id="a20" elementType="C" x3="1.715228" y3="-3.165819" z3="-2.657912"/> | |
| 31 | <atom id="a21" elementType="N" x3="-2.024510" y3="-0.612678" z3="0.383006"/> | |
| 32 | <atom id="a22" elementType="C" x3="-1.861106" y3="1.692124" z3="0.673017"/> | |
| 33 | <atom id="a23" elementType="C" x3="-2.664827" y3="0.433428" z3="0.860818"/> | |
| 34 | <atom id="a24" elementType="O" x3="-2.073137" y3="2.846014" z3="0.985680"/> | |
| 35 | <atom id="a25" elementType="C" x3="-4.004750" y3="0.380305" z3="1.505113"/> | |
| 36 | <atom id="a26" elementType="C" x3="-3.880513" y3="0.241985" z3="2.990399"/> | |
| 37 | <atom id="a27" elementType="C" x3="-3.847514" y3="-1.026861" z3="3.574061"/> | |
| 38 | <atom id="a28" elementType="C" x3="-3.748449" y3="-1.168283" z3="4.950905"/> | |
| 39 | <atom id="a29" elementType="C" x3="-3.677797" y3="-0.018605" z3="5.749925"/> | |
| 40 | <atom id="a30" elementType="C" x3="-3.713827" y3="1.259413" z3="5.176628"/> | |
| 41 | <atom id="a31" elementType="C" x3="-3.812830" y3="1.379315" z3="3.796218"/> | |
| 42 | <atom id="a32" elementType="O" x3="-3.570611" y3="-0.226596" z3="7.098250"/> | |
| 43 | <atom id="a33" elementType="H" x3="6.432366" y3="4.133804" z3="-2.630735"/> | |
| 44 | <atom id="a34" elementType="H" x3="4.178325" y3="4.120437" z3="-3.145616"/> | |
| 45 | <atom id="a35" elementType="H" x3="2.011968" y3="3.072704" z3="-2.551629"/> | |
| 46 | <atom id="a36" elementType="H" x3="3.981293" y3="0.617820" z3="0.406025"/> | |
| 47 | <atom id="a37" elementType="H" x3="6.161613" y3="1.658292" z3="-0.164429"/> | |
| 48 | <atom id="a38" elementType="H" x3="0.571961" y3="2.978947" z3="-0.131596"/> | |
| 49 | <atom id="a39" elementType="H" x3="2.060053" y3="-0.658410" z3="-1.574534"/> | |
| 50 | <atom id="a40" elementType="H" x3="-0.725105" y3="-2.823569" z3="-0.400889"/> | |
| 51 | <atom id="a41" elementType="H" x3="1.019259" y3="-2.898181" z3="-0.119640"/> | |
| 52 | <atom id="a42" elementType="H" x3="-1.634089" y3="-2.526944" z3="-2.715502"/> | |
| 53 | <atom id="a43" elementType="H" x3="-1.302519" y3="-3.159039" z3="-5.096458"/> | |
| 54 | <atom id="a44" elementType="H" x3="0.958650" y3="-3.795432" z3="-5.912445"/> | |
| 55 | <atom id="a45" elementType="H" x3="2.888130" y3="-3.808253" z3="-4.351005"/> | |
| 56 | <atom id="a46" elementType="H" x3="2.568345" y3="-3.181120" z3="-1.969267"/> | |
| 57 | <atom id="a47" elementType="H" x3="-4.597584" y3="-0.461257" z3="1.093321"/> | |
| 58 | <atom id="a48" elementType="H" x3="-4.555845" y3="1.307952" z3="1.250374"/> | |
| 59 | <atom id="a49" elementType="H" x3="-3.899193" y3="-1.920252" z3="2.940269"/> | |
| 60 | <atom id="a50" elementType="H" x3="-3.728206" y3="-2.163302" z3="5.410361"/> | |
| 61 | <atom id="a51" elementType="H" x3="-3.666873" y3="2.158833" z3="5.802625"/> | |
| 62 | <atom id="a52" elementType="H" x3="-3.833462" y3="2.375337" z3="3.336356"/> | |
| 63 | <atom id="a53" elementType="H" x3="-3.543295" y3="0.622856" z3="7.520881"/> | |
| 64 | </atomArray> | |
| 65 | <bondArray> | |
| 66 | <bond atomRefs2="a1 a2" order="1"/> | |
| 67 | <bond atomRefs2="a2 a3" order="2"/> | |
| 68 | <bond atomRefs2="a3 a4" order="1"/> | |
| 69 | <bond atomRefs2="a4 a5" order="2"/> | |
| 70 | <bond atomRefs2="a5 a6" order="1"/> | |
| 71 | <bond atomRefs2="a6 a7" order="2"/> | |
| 72 | <bond atomRefs2="a7 a2" order="1"/> | |
| 73 | <bond atomRefs2="a5 a8" order="1"/> | |
| 74 | <bond atomRefs2="a8 a9" order="2"/> | |
| 75 | <bond atomRefs2="a9 a10" order="1"/> | |
| 76 | <bond atomRefs2="a10 a11" order="1"/> | |
| 77 | <bond atomRefs2="a11 a12" order="2"/> | |
| 78 | <bond atomRefs2="a12 a13" order="1"/> | |
| 79 | <bond atomRefs2="a13 a8" order="1"/> | |
| 80 | <bond atomRefs2="a12 a14" order="1"/> | |
| 81 | <bond atomRefs2="a14 a15" order="1"/> | |
| 82 | <bond atomRefs2="a15 a16" order="2"/> | |
| 83 | <bond atomRefs2="a16 a17" order="1"/> | |
| 84 | <bond atomRefs2="a17 a18" order="2"/> | |
| 85 | <bond atomRefs2="a18 a19" order="1"/> | |
| 86 | <bond atomRefs2="a19 a20" order="2"/> | |
| 87 | <bond atomRefs2="a20 a15" order="1"/> | |
| 88 | <bond atomRefs2="a11 a21" order="1"/> | |
| 89 | <bond atomRefs2="a10 a22" order="1"/> | |
| 90 | <bond atomRefs2="a22 a23" order="1"/> | |
| 91 | <bond atomRefs2="a23 a21" order="2"/> | |
| 92 | <bond atomRefs2="a22 a24" order="2"/> | |
| 93 | <bond atomRefs2="a23 a25" order="1"/> | |
| 94 | <bond atomRefs2="a25 a26" order="1"/> | |
| 95 | <bond atomRefs2="a26 a27" order="2"/> | |
| 96 | <bond atomRefs2="a27 a28" order="1"/> | |
| 97 | <bond atomRefs2="a28 a29" order="2"/> | |
| 98 | <bond atomRefs2="a29 a30" order="1"/> | |
| 99 | <bond atomRefs2="a30 a31" order="2"/> | |
| 100 | <bond atomRefs2="a31 a26" order="1"/> | |
| 101 | <bond atomRefs2="a29 a32" order="1"/> | |
| 102 | <bond atomRefs2="a1 a33" order="1"/> | |
| 103 | <bond atomRefs2="a3 a34" order="1"/> | |
| 104 | <bond atomRefs2="a4 a35" order="1"/> | |
| 105 | <bond atomRefs2="a6 a36" order="1"/> | |
| 106 | <bond atomRefs2="a7 a37" order="1"/> | |
| 107 | <bond atomRefs2="a9 a38" order="1"/> | |
| 108 | <bond atomRefs2="a13 a39" order="1"/> | |
| 109 | <bond atomRefs2="a14 a40" order="1"/> | |
| 110 | <bond atomRefs2="a14 a41" order="1"/> | |
| 111 | <bond atomRefs2="a16 a42" order="1"/> | |
| 112 | <bond atomRefs2="a17 a43" order="1"/> | |
| 113 | <bond atomRefs2="a18 a44" order="1"/> | |
| 114 | <bond atomRefs2="a19 a45" order="1"/> | |
| 115 | <bond atomRefs2="a20 a46" order="1"/> | |
| 116 | <bond atomRefs2="a25 a47" order="1"/> | |
| 117 | <bond atomRefs2="a25 a48" order="1"/> | |
| 118 | <bond atomRefs2="a27 a49" order="1"/> | |
| 119 | <bond atomRefs2="a28 a50" order="1"/> | |
| 120 | <bond atomRefs2="a30 a51" order="1"/> | |
| 121 | <bond atomRefs2="a31 a52" order="1"/> | |
| 122 | <bond atomRefs2="a32 a53" order="1"/> | |
| 123 | </bondArray> | |
| 124 | <propertyList> | |
| 125 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 126 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">423.4632</scalar> | |
| 127 | </property> | |
| 128 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 129 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">423.1582915</scalar> | |
| 130 | </property> | |
| 131 | <property dictRef="cml:mp" title="Melting point"> | |
| 132 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius"></scalar> | |
| 133 | </property> | |
| 134 | <property dictRef="cml:bp" title="Boiling point"> | |
| 135 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius"></scalar> | |
| 136 | </property> | |
| 137 | </propertyList> | |
| 138 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Natural products</title> | |
| 4 | <title xml:lang="de">Naturstoff</title> | |
| 5 | <title xml:lang="es">Sustancias naturales</title> | |
| 6 | <title xml:lang="fr">Substances naturelles</title> | |
| 7 | <title xml:lang="nl">Natuurlijke chemicaliën</title> | |
| 8 | <title xml:lang="tw">Natural products 天然產物/化合物</title> | |
| 9 | <entry id="CS_coelenterazine"> | |
| 10 | <name xml:lang="en">Coelenterazine</name> | |
| 11 | <name xml:lang="fr">Coelentérazine</name> | |
| 12 | <name xml:lang="tw">Coelenterazine 腔腸素</name> | |
| 13 | <filename>coelenterazine</filename> | |
| 14 | <synonym xml:lang="en">Renilla luciferin</synonym> | |
| 15 | <synonym xml:lang="fr">Luciférine de Renilla reniformis</synonym> | |
| 16 | <synonym xml:lang="tw">Renilla luciferin 水母螢光素</synonym> | |
| 17 | <authors>Jerome Pansanel</authors> | |
| 18 | <date>2009-07-06</date> | |
| 19 | </entry> | |
| 20 | <entry id="CS_D-luciferin"> | |
| 21 | <name xml:lang="en">D-Luciferin</name> | |
| 22 | <name xml:lang="fr">D-Luciférine</name> | |
| 23 | <name xml:lang="tw">D-Luciferin 螢蟲素</name> | |
| 24 | <filename>D-luciferin</filename> | |
| 25 | <synonym xml:lang="en">Firefly luciferin</synonym> | |
| 26 | <synonym xml:lang="fr">Luciférine de luciole</synonym> | |
| 27 | <synonym xml:lang="tw">Firefly luciferin 螢火蟲螢光素</synonym> | |
| 28 | <authors>Jerome Pansanel</authors> | |
| 29 | <date>2009-07-06</date> | |
| 30 | </entry> | |
| 31 | <entry id="CS_norepinephrine"> | |
| 32 | <name xml:lang="en">Norepinephrine</name> | |
| 33 | <name xml:lang="fr">Norépinéphrine</name> | |
| 34 | <name xml:lang="tw">Norepinephrine 正腎上腺素</name> | |
| 35 | <filename>norepinephrine</filename> | |
| 36 | <synonym xml:lang="en">Noradrenaline</synonym> | |
| 37 | <synonym xml:lang="fr">Noradrénaline</synonym> | |
| 38 | <synonym xml:lang="tw">Noradrenaline 降腎上腺素</synonym> | |
| 39 | <authors>Jerome Pansanel</authors> | |
| 40 | <date>2009-07-06</date> | |
| 41 | </entry> | |
| 42 | <entry id="CS_R-adrenaline"> | |
| 43 | <name xml:lang="en">R-Adrenaline</name> | |
| 44 | <name xml:lang="fr">R-Adrénaline</name> | |
| 45 | <name xml:lang="tw">R-Adrenaline R-腎上腺素</name> | |
| 46 | <filename>R-adrenaline</filename> | |
| 47 | <authors>Jerome Pansanel</authors> | |
| 48 | <date>2009-07-06</date> | |
| 49 | </entry> | |
| 50 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_norepinephrine"> | |
| 7 | <formula concise=" C 8 H 11 N 1 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1"/> | |
| 9 | <name convention="IUPAC">4-[(1R)-2-Amino-1-hydroxyethyl]benzene-1,2-diol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.268907" y3="0.227348" z3="1.115117"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.446606" y3="-1.092163" z3="0.682196"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.471082" y3="-1.687765" z3="-0.148390"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.339386" y3="-0.964377" z3="-0.531549"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.177785" y3="0.350317" z3="-0.095858"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.140910" y3="0.937601" z3="0.724036"/> | |
| 17 | <atom id="a7" elementType="O" x3="3.587035" y3="-1.712677" z3="1.109736"/> | |
| 18 | <atom id="a8" elementType="O" x3="1.696765" y3="-2.983038" z3="-0.548950"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.046488" y3="1.140816" z3="-0.495012"/> | |
| 20 | <atom id="a10" elementType="C" x3="-2.274708" y3="0.635014" z3="0.293288"/> | |
| 21 | <atom id="a11" elementType="N" x3="-3.502042" y3="1.427485" z3="0.116284"/> | |
| 22 | <atom id="a12" elementType="H" x3="3.019902" y3="0.696683" z3="1.761469"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.429906" y3="-1.420273" z3="-1.169464"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.009430" y3="1.970115" z3="1.068716"/> | |
| 25 | <atom id="a15" elementType="H" x3="3.590122" y3="-2.602969" z3="0.783041"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.940070" y3="-3.261762" z3="-1.048471"/> | |
| 27 | <atom id="a17" elementType="O" x3="-1.347938" y3="1.016265" z3="-1.873643"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.028222" y3="0.633881" z3="1.373788"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.502571" y3="-0.415088" z3="0.020119"/> | |
| 30 | <atom id="a20" elementType="H" x3="-3.832254" y3="1.346088" z3="-0.822402"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.875247" y3="2.227528" z3="-0.282210"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.533886" y3="1.141367" z3="-2.342619"/> | |
| 33 | <atom id="a23" elementType="H" x3="-3.314736" y3="2.389604" z3="0.310777"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="2"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a3 a4" order="2"/> | |
| 39 | <bond atomRefs2="a4 a5" order="1"/> | |
| 40 | <bond atomRefs2="a1 a6" order="1"/> | |
| 41 | <bond atomRefs2="a6 a5" order="2"/> | |
| 42 | <bond atomRefs2="a2 a7" order="1"/> | |
| 43 | <bond atomRefs2="a3 a8" order="1"/> | |
| 44 | <bond atomRefs2="a5 a9" order="1"/> | |
| 45 | <bond atomRefs2="a9 a10" order="1"/> | |
| 46 | <bond atomRefs2="a10 a11" order="1"/> | |
| 47 | <bond atomRefs2="a1 a12" order="1"/> | |
| 48 | <bond atomRefs2="a4 a13" order="1"/> | |
| 49 | <bond atomRefs2="a6 a14" order="1"/> | |
| 50 | <bond atomRefs2="a7 a15" order="1"/> | |
| 51 | <bond atomRefs2="a8 a16" order="1"/> | |
| 52 | <bond atomRefs2="a9 a17" order="1"/> | |
| 53 | <bond atomRefs2="a10 a18" order="1"/> | |
| 54 | <bond atomRefs2="a10 a19" order="1"/> | |
| 55 | <bond atomRefs2="a11 a20" order="1"/> | |
| 56 | <bond atomRefs2="a9 a21" order="1"/> | |
| 57 | <bond atomRefs2="a17 a22" order="1"/> | |
| 58 | <bond atomRefs2="a11 a23" order="1"/> | |
| 59 | </bondArray> | |
| 60 | <propertyList> | |
| 61 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">169.1778</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">169.0738932</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:mp" title="Melting point"> | |
| 68 | <!-- decomposition --> | |
| 69 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">218</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:bp" title="Boiling point"> | |
| 72 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius"></scalar> | |
| 73 | </property> | |
| 74 | </propertyList> | |
| 75 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_1_1-trichloroacetonitrile"> | |
| 7 | <formula concise=" C 2 N 1 Cl 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2Cl3N/c3-2(4,5)1-6"/> | |
| 9 | <name convention="IUPAC">1,1,1-Trichloroacetonitrile</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.387727" y3="-0.029090" z3="0.003631"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.057388" y3="0.079508" z3="-0.009859"/> | |
| 13 | <atom id="a3" elementType="N" x3="-2.215509" y3="0.166408" z3="-0.020667"/> | |
| 14 | <atom id="a4" elementType="Cl" x3="0.996393" y3="0.184718" z3="-1.636708"/> | |
| 15 | <atom id="a5" elementType="Cl" x3="0.839590" y3="-1.622208" z3="0.607574"/> | |
| 16 | <atom id="a6" elementType="Cl" x3="1.049186" y3="1.220664" z3="1.056029"/> | |
| 17 | </atomArray> | |
| 18 | <bondArray> | |
| 19 | <bond atomRefs2="a1 a2" order="1"/> | |
| 20 | <bond atomRefs2="a2 a3" order="3"/> | |
| 21 | <bond atomRefs2="a1 a4" order="1"/> | |
| 22 | <bond atomRefs2="a1 a5" order="1"/> | |
| 23 | <bond atomRefs2="a1 a6" order="1"/> | |
| 24 | </bondArray> | |
| 25 | <propertyList> | |
| 26 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 27 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">144.3871</scalar> | |
| 28 | </property> | |
| 29 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 30 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">142.9096320</scalar> | |
| 31 | </property> | |
| 32 | <property dictRef="cml:mp" title="Melting point"> | |
| 33 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-42</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:bp" title="Boiling point"> | |
| 36 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">83</scalar> | |
| 37 | </property> | |
| 38 | </propertyList> | |
| 39 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "nitriles") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_acetonitrile"> | |
| 7 | <formula concise=" C 2 H 3 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H3N/c1-2-3/h1H3"/> | |
| 9 | <name convention="IUPAC">Acetonitrile</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.481819" y3="-0.007754" z3="0.000294"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.958417" y3="0.015540" z3="-0.000488"/> | |
| 13 | <atom id="a3" elementType="N" x3="-2.117664" y3="0.034192" z3="-0.001189"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.868235" y3="0.227984" z3="1.000613"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.877196" y3="0.731017" z3="-0.709212"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.848831" y3="-1.000979" z3="-0.290017"/> | |
| 17 | </atomArray> | |
| 18 | <bondArray> | |
| 19 | <bond atomRefs2="a1 a2" order="1"/> | |
| 20 | <bond atomRefs2="a1 a4" order="1"/> | |
| 21 | <bond atomRefs2="a1 a5" order="1"/> | |
| 22 | <bond atomRefs2="a1 a6" order="1"/> | |
| 23 | <bond atomRefs2="a2 a3" order="3"/> | |
| 24 | </bondArray> | |
| 25 | <propertyList> | |
| 26 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 27 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">41.0519</scalar> | |
| 28 | </property> | |
| 29 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 30 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">41.0265491</scalar> | |
| 31 | </property> | |
| 32 | <property dictRef="cml:mp" title="Melting point"> | |
| 33 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-48</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:bp" title="Boiling point"> | |
| 36 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">81</scalar> | |
| 37 | </property> | |
| 38 | </propertyList> | |
| 39 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butanenitrile"> | |
| 7 | <formula concise=" C 4 H 7 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H7N/c1-2-3-4-5/h2-3H2,1H3"/> | |
| 9 | <name convention="IUPAC">Butanenitrile</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.355226" y3="0.441873" z3="-0.194570"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.973350" y3="-0.223845" z3="0.144107"/> | |
| 13 | <atom id="a3" elementType="C" x3="-2.090140" y3="0.653638" z3="-0.139033"/> | |
| 14 | <atom id="a4" elementType="N" x3="-2.986358" y3="1.353184" z3="-0.364789"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.371532" y3="0.736330" z3="-1.262293"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.511569" y3="-0.485069" z3="0.105408"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.464983" y3="1.384138" z3="0.377371"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.011142" y3="-0.509205" z3="1.215180"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.105129" y3="-1.160742" z3="-0.434595"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.470915" y3="-0.010875" z3="-0.137880"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.448352" y3="-1.414689" z3="-0.475846"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.543541" y3="-0.764737" z3="1.166941"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a3 a4" order="3"/> | |
| 28 | <bond atomRefs2="a1 a5" order="1"/> | |
| 29 | <bond atomRefs2="a1 a6" order="1"/> | |
| 30 | <bond atomRefs2="a1 a7" order="1"/> | |
| 31 | <bond atomRefs2="a2 a8" order="1"/> | |
| 32 | <bond atomRefs2="a2 a9" order="1"/> | |
| 33 | <bond atomRefs2="a6 a10" order="1"/> | |
| 34 | <bond atomRefs2="a6 a11" order="1"/> | |
| 35 | <bond atomRefs2="a6 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">69.1051</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">69.0578492</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-112</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">116</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Nitriles</title> | |
| 4 | <title xml:lang="de">Nitrile</title> | |
| 5 | <title xml:lang="es">Nitrilos</title> | |
| 6 | <title xml:lang="fr">Nitriles</title> | |
| 7 | <title xml:lang="nl">Nitrillen</title> | |
| 8 | <title xml:lang="tw">Nitriles 腈類</title> | |
| 9 | <entry id="CS_acetonitrile"> | |
| 10 | <name xml:lang="en">Acetonitrile</name> | |
| 11 | <name xml:lang="fr">Acétonitrile</name> | |
| 12 | <name xml:lang="tw">Acetonitrile 乙腈/氰甲烷</name> | |
| 13 | <filename>acetonitrile</filename> | |
| 14 | <authors>Jerome Pansanel</authors> | |
| 15 | <date>2006-05-10</date> | |
| 16 | </entry> | |
| 17 | <entry id="CS_1_1_1-trichloroacetonitrile"> | |
| 18 | <name xml:lang="en">1,1,1-Trichloroacetonitrile</name> | |
| 19 | <name xml:lang="fr">1,1,1-Trichloroacétonitrile</name> | |
| 20 | <name xml:lang="tw">1,1,1-Trichloroacetonitrile 1,1,1-三氯乙腈</name> | |
| 21 | <filename>1_1_1-trichloroacetonitrile</filename> | |
| 22 | <synonym xml:lang="en">Cyanotrichloromethane</synonym> | |
| 23 | <synonym xml:lang="en">Trichloromethyl cyanide</synonym> | |
| 24 | <synonym xml:lang="fr">Cyanotrichlorométhane</synonym> | |
| 25 | <synonym xml:lang="fr">Cyanotrichlorométhane</synonym> | |
| 26 | <synonym xml:lang="tw">Cyanotrichloromethane 氰三氯甲烷</synonym> | |
| 27 | <synonym xml:lang="tw">Trichloromethyl cyanide 三氯甲烷氰</synonym> | |
| 28 | <authors>Jerome Pansanel</authors> | |
| 29 | <date>2006-11-22</date> | |
| 30 | </entry> | |
| 31 | <entry id="CS_2-methylpropanenitrile"> | |
| 32 | <name xml:lang="en">Isobutyronitrile</name> | |
| 33 | <name xml:lang="fr">Isobutyronitrile</name> | |
| 34 | <name xml:lang="tw">Isobutyronitrile 異丁腈</name> | |
| 35 | <filename>isobutyronitrile</filename> | |
| 36 | <synonym xml:lang="en">2-Methylpropanenitrile</synonym> | |
| 37 | <synonym xml:lang="en">2-Methylpropionitrile</synonym> | |
| 38 | <synonym xml:lang="fr">2-Méthylpropanenitrile</synonym> | |
| 39 | <synonym xml:lang="fr">2-Méthylpropionitrile</synonym> | |
| 40 | <synonym xml:lang="tw">2-Methylpropanenitrile 2-甲基丙腈/異丁腈</synonym> | |
| 41 | <synonym xml:lang="tw">2-Methylpropionitrile 2-甲基丙腈/異丁腈</synonym> | |
| 42 | <authors>Jerome Pansanel</authors> | |
| 43 | <date>2006-11-22</date> | |
| 44 | </entry> | |
| 45 | <entry id="CS_butanenitrile"> | |
| 46 | <name xml:lang="en">Butyronitrile</name> | |
| 47 | <name xml:lang="fr">Butyronitrile</name> | |
| 48 | <name xml:lang="tw">Butyronitrile 丁腈</name> | |
| 49 | <filename>butyronitrile</filename> | |
| 50 | <synonym xml:lang="en">Butanenitrile</synonym> | |
| 51 | <synonym xml:lang="en">Propyl cyanide</synonym> | |
| 52 | <synonym xml:lang="fr">Butanenitrile</synonym> | |
| 53 | <synonym xml:lang="fr">1-Cyanopropane</synonym> | |
| 54 | <synonym xml:lang="tw">Butanenitrile 丁腈</synonym> | |
| 55 | <synonym xml:lang="tw">Propyl cyanide 丁腈/氰丙烷</synonym> | |
| 56 | <authors>Jerome Pansanel</authors> | |
| 57 | <date>2006-11-22</date> | |
| 58 | </entry> | |
| 59 | <entry id="CS_propanenitrile"> | |
| 60 | <name xml:lang="en">Propiononitrile</name> | |
| 61 | <name xml:lang="fr">Propiononitrile</name> | |
| 62 | <name xml:lang="tw">Propionitrile 丙腈</name> | |
| 63 | <filename>propionitrile</filename> | |
| 64 | <synonym xml:lang="en">Propanenitrile</synonym> | |
| 65 | <synonym xml:lang="fr">Propanenitrile</synonym> | |
| 66 | <synonym xml:lang="tw">Propanenitrile 丙腈</synonym> | |
| 67 | <synonym xml:lang="en">Ethyl cyanide</synonym> | |
| 68 | <synonym xml:lang="fr">Cyanoéthane</synonym> | |
| 69 | <synonym xml:lang="tw">Ethyl cyanide 丙腈/氰乙烷</synonym> | |
| 70 | <authors>Jerome Pansanel</authors> | |
| 71 | <date>2006-11-22</date> | |
| 72 | </entry> | |
| 73 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylpropanenitrile"> | |
| 7 | <formula concise=" C 4 H 7 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H7N/c1-4(2)3-5/h4H,1-2H3"/> | |
| 9 | <name convention="IUPAC">2-Methylpropanenitrile</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.016662" y3="0.258849" z3="-0.389607"/> | |
| 12 | <atom id="a2" elementType="C" x3="-1.283232" y3="-0.388018" z3="0.068475"/> | |
| 13 | <atom id="a3" elementType="H" x3="0.021990" y3="0.331608" z3="-1.506019"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.223245" y3="-0.547987" z3="0.069937"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.103591" y3="1.621730" z3="0.118107"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.331370" y3="-0.477638" z3="1.161778"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.377354" y3="-1.399154" z3="-0.348786"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.165249" y3="-0.090478" z3="-0.257643"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.186317" y3="-1.564493" z3="-0.343238"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.261137" y3="-0.638722" z3="1.163547"/> | |
| 21 | <atom id="a11" elementType="N" x3="0.172993" y3="2.706605" z3="0.519181"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.159227" y3="0.187699" z3="-0.255732"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a1 a3" order="1"/> | |
| 27 | <bond atomRefs2="a1 a4" order="1"/> | |
| 28 | <bond atomRefs2="a1 a5" order="1"/> | |
| 29 | <bond atomRefs2="a2 a6" order="1"/> | |
| 30 | <bond atomRefs2="a2 a7" order="1"/> | |
| 31 | <bond atomRefs2="a4 a8" order="1"/> | |
| 32 | <bond atomRefs2="a4 a9" order="1"/> | |
| 33 | <bond atomRefs2="a4 a10" order="1"/> | |
| 34 | <bond atomRefs2="a5 a11" order="3"/> | |
| 35 | <bond atomRefs2="a2 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">69.1051</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">69.0578492</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-72</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">107</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_propanenitrile"> | |
| 7 | <formula concise=" C 3 H 5 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H5N/c1-2-3-4/h2H2,1H3"/> | |
| 9 | <name convention="IUPAC">Propanenitrile</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.991079" y3="0.173134" z3="-0.046845"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.352314" y3="-0.505742" z3="0.124194"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.446594" y3="0.418510" z3="-0.093822"/> | |
| 14 | <atom id="a4" elementType="N" x3="-2.323125" y3="1.156550" z3="-0.268131"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.116456" y3="0.583786" z3="-1.057021"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.807058" y3="-0.541351" z3="0.121727"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.125350" y3="0.999812" z3="0.662670"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.454586" y3="-0.933729" z3="1.141731"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.463324" y3="-1.350971" z3="-0.584503"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="1"/> | |
| 23 | <bond atomRefs2="a2 a3" order="1"/> | |
| 24 | <bond atomRefs2="a3 a4" order="3"/> | |
| 25 | <bond atomRefs2="a1 a5" order="1"/> | |
| 26 | <bond atomRefs2="a1 a6" order="1"/> | |
| 27 | <bond atomRefs2="a1 a7" order="1"/> | |
| 28 | <bond atomRefs2="a2 a8" order="1"/> | |
| 29 | <bond atomRefs2="a2 a9" order="1"/> | |
| 30 | </bondArray> | |
| 31 | <propertyList> | |
| 32 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 33 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">55.0785</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 36 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">55.0421992</scalar> | |
| 37 | </property> | |
| 38 | <property dictRef="cml:mp" title="Melting point"> | |
| 39 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-93</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:bp" title="Boiling point"> | |
| 42 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">97</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "nitroalkanes") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Nitroalkanes</title> | |
| 4 | <title xml:lang="de">Nitroalkan</title> | |
| 5 | <title xml:lang="es">Nitroalcanos</title> | |
| 6 | <title xml:lang="fr">Nitroalcanes</title> | |
| 7 | <title xml:lang="nl">Nitroalkanen</title> | |
| 8 | <title xml:lang="tw">Nitroalkanes 硝基烷類</title> | |
| 9 | <entry id="CS_nitroethane"> | |
| 10 | <name xml:lang="en">Nitroethane</name> | |
| 11 | <name xml:lang="fr">Nitroéthane</name> | |
| 12 | <name xml:lang="tw">Nitroethane 硝乙烷</name> | |
| 13 | <filename>nitroethane</filename> | |
| 14 | <authors>Jerome Pansanel</authors> | |
| 15 | <date>2006-11-22</date> | |
| 16 | </entry> | |
| 17 | <entry id="CS_nitromethane"> | |
| 18 | <name xml:lang="en">Nitromethane</name> | |
| 19 | <name xml:lang="fr">Nitrométhane</name> | |
| 20 | <name xml:lang="tw">Nitromethane 硝甲烷</name> | |
| 21 | <filename>nitromethane</filename> | |
| 22 | <authors>Jerome Pansanel</authors> | |
| 23 | <date>2006-11-22</date> | |
| 24 | </entry> | |
| 25 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_nitroethane"> | |
| 7 | <formula concise=" C 2 H 5 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H6NO2/c1-2-3(4)5/h2H2,1H3,(H,4,5)"/> | |
| 9 | <name convention="IUPAC">Nitroethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.073317" y3="0.232061" z3="0.554993"/> | |
| 12 | <atom id="a2" elementType="N" x3="-0.845129" y3="-0.992070" z3="0.560632"/> | |
| 13 | <atom id="a3" elementType="O" x3="-0.353072" y3="-2.092857" z3="0.696516"/> | |
| 14 | <atom id="a4" elementType="O" x3="-2.040814" y3="-0.826971" z3="0.436883"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.938074" y3="0.055763" z3="1.229956"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.464828" y3="1.108282" z3="0.976010"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.569277" y3="0.556786" z3="-0.839091"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.225039" y3="1.437216" z3="-0.811497"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.253555" y3="0.788285" z3="-1.529283"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.151689" y3="-0.266494" z3="-1.275120"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a2 a3" order="2"/> | |
| 25 | <bond atomRefs2="a2 a4" order="1"/> | |
| 26 | <bond atomRefs2="a1 a5" order="1"/> | |
| 27 | <bond atomRefs2="a1 a6" order="1"/> | |
| 28 | <bond atomRefs2="a1 a7" order="1"/> | |
| 29 | <bond atomRefs2="a7 a8" order="1"/> | |
| 30 | <bond atomRefs2="a7 a9" order="1"/> | |
| 31 | <bond atomRefs2="a7 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">75.0666</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">75.0320284</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-90</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:bp" title="Boiling point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">114</scalar> | |
| 45 | </property> | |
| 46 | </propertyList> | |
| 47 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_nitromethane"> | |
| 7 | <formula concise=" C 1 H 3 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH4NO2/c1-2(3)4/h1H3,(H,3,4)"/> | |
| 9 | <name convention="IUPAC">Nitromethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.297136" y3="0.587098" z3="-0.009682"/> | |
| 12 | <atom id="a2" elementType="N" x3="-0.385385" y3="-0.748275" z3="0.019193"/> | |
| 13 | <atom id="a3" elementType="O" x3="0.289340" y3="-1.741838" z3="0.029160"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.585622" y3="-0.784280" z3="0.027594"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.109609" y3="0.582690" z3="0.759572"/> | |
| 16 | <atom id="a6" elementType="H" x3="-0.460657" y3="1.381751" z3="0.204827"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.735581" y3="0.722855" z3="-1.030665"/> | |
| 18 | </atomArray> | |
| 19 | <bondArray> | |
| 20 | <bond atomRefs2="a1 a2" order="1"/> | |
| 21 | <bond atomRefs2="a2 a3" order="2"/> | |
| 22 | <bond atomRefs2="a2 a4" order="1"/> | |
| 23 | <bond atomRefs2="a1 a5" order="1"/> | |
| 24 | <bond atomRefs2="a1 a6" order="1"/> | |
| 25 | <bond atomRefs2="a1 a7" order="1"/> | |
| 26 | </bondArray> | |
| 27 | <propertyList> | |
| 28 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 29 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">61.0400</scalar> | |
| 30 | </property> | |
| 31 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 32 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">61.0163783</scalar> | |
| 33 | </property> | |
| 34 | <property dictRef="cml:mp" title="Melting point"> | |
| 35 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-29</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:bp" title="Boiling point"> | |
| 38 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">101</scalar> | |
| 39 | </property> | |
| 40 | </propertyList> | |
| 41 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "nucleobases") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_7H-purin-6-amine"> | |
| 7 | <formula concise=" C 5 H 5 N 5 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)"/> | |
| 9 | <name convention="IUPAC">7H-Purin-6-amine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="-2.237793" y3="0.007853" z3="0.018654"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.966987" y3="0.600207" z3="0.020784"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.031978" y3="-0.462656" z3="0.019023"/> | |
| 14 | <atom id="a4" elementType="N" x3="-0.738749" y3="-1.680026" z3="0.008976"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.046677" y3="-1.392418" z3="0.010363"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.345959" y3="-0.126889" z3="0.023689"/> | |
| 17 | <atom id="a7" elementType="N" x3="1.685527" y3="1.193889" z3="0.000197"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.711882" y3="2.162495" z3="0.006024"/> | |
| 19 | <atom id="a9" elementType="N" x3="-0.613349" y3="1.930976" z3="0.018228"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.054014" y3="3.205726" z3="-0.002411"/> | |
| 21 | <atom id="a11" elementType="N" x3="2.375207" y3="-1.060380" z3="0.150625"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.106008" y3="0.478731" z3="0.021940"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.848276" y3="-2.136545" z3="0.006312"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.141337" y3="-1.970211" z3="-0.169820"/> | |
| 25 | <atom id="a15" elementType="H" x3="3.275891" y3="-0.750752" z3="-0.132584"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a14 a11" order="1"/> | |
| 29 | <bond atomRefs2="a15 a11" order="1"/> | |
| 30 | <bond atomRefs2="a10 a8" order="1"/> | |
| 31 | <bond atomRefs2="a13 a5" order="1"/> | |
| 32 | <bond atomRefs2="a8 a7" order="1"/> | |
| 33 | <bond atomRefs2="a8 a9" order="2"/> | |
| 34 | <bond atomRefs2="a7 a6" order="2"/> | |
| 35 | <bond atomRefs2="a5 a1" order="1"/> | |
| 36 | <bond atomRefs2="a5 a4" order="2"/> | |
| 37 | <bond atomRefs2="a1 a12" order="1"/> | |
| 38 | <bond atomRefs2="a1 a2" order="1"/> | |
| 39 | <bond atomRefs2="a9 a2" order="1"/> | |
| 40 | <bond atomRefs2="a4 a3" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="2"/> | |
| 42 | <bond atomRefs2="a3 a6" order="1"/> | |
| 43 | <bond atomRefs2="a6 a11" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">135.1267</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">135.0544952</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-amino-3H-pyrimidin-2-one"> | |
| 7 | <formula concise=" C 4 H 5 N 3 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)"/> | |
| 9 | <name convention="IUPAC">4-Amino-3H-pyrimidin-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.669742" y3="0.900473" z3="-0.025613"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.579776" y3="1.442426" z3="-0.002838"/> | |
| 13 | <atom id="a3" elementType="N" x3="1.699071" y3="0.620043" z3="0.008856"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.553816" y3="-0.819013" z3="0.005736"/> | |
| 15 | <atom id="a5" elementType="N" x3="0.244883" y3="-1.363167" z3="-0.010088"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.801688" y3="-0.537424" z3="-0.043002"/> | |
| 17 | <atom id="a7" elementType="O" x3="2.573227" y3="-1.486915" z3="0.022953"/> | |
| 18 | <atom id="a8" elementType="N" x3="-2.062913" y3="-1.138400" z3="-0.189413"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.107199" y3="-2.107147" z3="0.032162"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.801621" y3="-0.608013" z3="0.211077"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.746215" y3="2.527666" z3="0.006725"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.558942" y3="1.538562" z3="-0.041580"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.605117" y3="1.030909" z3="0.025026"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a8 a6" order="1"/> | |
| 27 | <bond atomRefs2="a8 a9" order="1"/> | |
| 28 | <bond atomRefs2="a8 a10" order="1"/> | |
| 29 | <bond atomRefs2="a12 a1" order="1"/> | |
| 30 | <bond atomRefs2="a1 a6" order="1"/> | |
| 31 | <bond atomRefs2="a1 a2" order="2"/> | |
| 32 | <bond atomRefs2="a7 a4" order="2"/> | |
| 33 | <bond atomRefs2="a6 a5" order="2"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a4 a3" order="1"/> | |
| 36 | <bond atomRefs2="a2 a11" order="1"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a3 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">111.1020</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">111.0432618</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:mp" title="Melting point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-amino-3_7-dihydropurin-6-one"> | |
| 7 | <formula concise=" C 5 H 5 N 5 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)"/> | |
| 9 | <name convention="IUPAC">2-Amino-3,7-dihydropurin-6-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="2.086691" y3="1.507603" z3="-0.002699"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.938846" y3="0.468844" z3="-0.025226"/> | |
| 13 | <atom id="a3" elementType="N" x3="2.208033" y3="-0.738340" z3="-0.030554"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.854868" y3="-0.403902" z3="-0.008453"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.786497" y3="0.999211" z3="0.007645"/> | |
| 16 | <atom id="a6" elementType="N" x3="-0.243391" y3="-1.268065" z3="-0.005548"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.438992" y3="-0.666690" z3="0.038566"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.499497" y3="1.665598" z3="0.037108"/> | |
| 19 | <atom id="a9" elementType="N" x3="-1.616333" y3="0.735213" z3="0.043954"/> | |
| 20 | <atom id="a10" elementType="O" x3="-0.799987" y3="2.843611" z3="0.053840"/> | |
| 21 | <atom id="a11" elementType="N" x3="-2.585301" y3="-1.495632" z3="0.188039"/> | |
| 22 | <atom id="a12" elementType="H" x3="4.028850" y3="0.551449" z3="-0.037407"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.586645" y3="-1.650042" z3="-0.041394"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.545254" y3="1.098332" z3="0.086510"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.396649" y3="-2.462864" z3="0.043527"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.365029" y3="-1.184325" z3="-0.347908"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a1 a5" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a2 a12" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a3 a13" order="1"/> | |
| 35 | <bond atomRefs2="a5 a4" order="2"/> | |
| 36 | <bond atomRefs2="a4 a6" order="1"/> | |
| 37 | <bond atomRefs2="a5 a8" order="1"/> | |
| 38 | <bond atomRefs2="a6 a7" order="2"/> | |
| 39 | <bond atomRefs2="a9 a7" order="1"/> | |
| 40 | <bond atomRefs2="a7 a11" order="1"/> | |
| 41 | <bond atomRefs2="a8 a9" order="1"/> | |
| 42 | <bond atomRefs2="a8 a10" order="2"/> | |
| 43 | <bond atomRefs2="a9 a14" order="1"/> | |
| 44 | <bond atomRefs2="a11 a15" order="1"/> | |
| 45 | <bond atomRefs2="a11 a16" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">151.1261</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">151.0494098</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Nucleobases</title> | |
| 4 | <title xml:lang="de">Nukleobasen</title> | |
| 5 | <title xml:lang="es">Nucleobases</title> | |
| 6 | <title xml:lang="fr">Bases nucléiques</title> | |
| 7 | <title xml:lang="nl">Nucleotiden</title> | |
| 8 | <title xml:lang="tw">Nucleobases 鹼基/核鹼基</title> | |
| 9 | <entry id="CS_1H-pyrimidine-2_4-dione"> | |
| 10 | <name xml:lang="en">Uracil</name> | |
| 11 | <name xml:lang="de">Uracil</name> | |
| 12 | <name xml:lang="fr">Uracile</name> | |
| 13 | <name xml:lang="tw">Uracil 尿嘧啶</name> | |
| 14 | <filename>uracil</filename> | |
| 15 | <synonym xml:lang="en">1H-Pyrimidine-2,4-dione</synonym> | |
| 16 | <synonym xml:lang="fr">1H-Pyrimidine-2,4-dione</synonym> | |
| 17 | <synonym xml:lang="tw">1H-Pyrimidine-2,4-dione 1氫-嘧啶-2, 4-二酮</synonym> | |
| 18 | <abbrev>U</abbrev> | |
| 19 | <authors>Jerome Pansanel</authors> | |
| 20 | <date>2006-09-28</date> | |
| 21 | </entry> | |
| 22 | <entry id="CS_2-amino-3_7-dihydropurin-6-one"> | |
| 23 | <name xml:lang="en">Guanine</name> | |
| 24 | <name xml:lang="de">Guanin</name> | |
| 25 | <name xml:lang="es">Guanina</name> | |
| 26 | <name xml:lang="fr">Guanine</name> | |
| 27 | <name xml:lang="tw">Guanine 鳥嘌呤</name> | |
| 28 | <filename>guanine</filename> | |
| 29 | <synonym xml:lang="en">2-Amino-3,7-dihydropurin-6-one</synonym> | |
| 30 | <synonym xml:lang="fr">2-Amino-3,7-dihydropurin-6-one</synonym> | |
| 31 | <synonym xml:lang="tw">2-Amino-3,7-dihydropurin-6-one 2-胺基-3, 7-二氫嘌呤-6-酮</synonym> | |
| 32 | <abbrev>G</abbrev> | |
| 33 | <authors>Jerome Pansanel</authors> | |
| 34 | <date>2006-09-28</date> | |
| 35 | </entry> | |
| 36 | <entry id="CS_4-amino-3H-pyrimidin-2-one"> | |
| 37 | <name xml:lang="en">Cytosine</name> | |
| 38 | <name xml:lang="de">Cytosin</name> | |
| 39 | <name xml:lang="es">Cytosina</name> | |
| 40 | <name xml:lang="fr">Cytosine</name> | |
| 41 | <name xml:lang="tw">Cytosine 胞嘧啶</name> | |
| 42 | <filename>cytosine</filename> | |
| 43 | <synonym xml:lang="en">4-Amino-3H-pyrimidin-2-one</synonym> | |
| 44 | <synonym xml:lang="fr">4-Amino-3H-pyrimidin-2-one</synonym> | |
| 45 | <synonym xml:lang="fr">C</synonym> | |
| 46 | <synonym xml:lang="tw">4-Amino-3H-pyrimidin-2-one 4-胺基-3氫-嘧啶-2-酮</synonym> | |
| 47 | <authors>Jerome Pansanel</authors> | |
| 48 | <date>2006-09-28</date> | |
| 49 | </entry> | |
| 50 | <entry id="CS_5-methyl-1H-pyrimidine-2_4-dione"> | |
| 51 | <name xml:lang="en">Thymine</name> | |
| 52 | <name xml:lang="de">Thymine</name> | |
| 53 | <name xml:lang="fr">Thymine</name> | |
| 54 | <name xml:lang="tw">Thymine 胸嘧啶</name> | |
| 55 | <filename>thymine</filename> | |
| 56 | <synonym xml:lang="en">5-Methyl-1H-pyrimidine-2,4-dione</synonym> | |
| 57 | <synonym xml:lang="fr">5-Methyl-1H-pyrimidine-2,4-dione</synonym> | |
| 58 | <synonym xml:lang="tw">5-Methyl-1H-pyrimidine-2,4-dione 5-甲基-1氫-嘧啶-2, 4-二酮</synonym> | |
| 59 | <abbrev>T</abbrev> | |
| 60 | <authors>Jerome Pansanel</authors> | |
| 61 | <date>2006-09-28</date> | |
| 62 | </entry> | |
| 63 | <entry id="CS_7H-purin-6-amine"> | |
| 64 | <name xml:lang="en">Adenine</name> | |
| 65 | <name xml:lang="de">Adenin</name> | |
| 66 | <name xml:lang="es">Adenina</name> | |
| 67 | <name xml:lang="fr">Adénine</name> | |
| 68 | <name xml:lang="tw">Adenine 腺嘌呤</name> | |
| 69 | <filename>adenine</filename> | |
| 70 | <synonym xml:lang="en">7H-Purin-6-amine</synonym> | |
| 71 | <synonym xml:lang="fr">7H-Purin-6-amine</synonym> | |
| 72 | <synonym xml:lang="tw">7H-Purin-6-amine 7氫-嘌呤-6-胺</synonym> | |
| 73 | <abbrev>A</abbrev> | |
| 74 | <authors>Jerome Pansanel</authors> | |
| 75 | <date>2006-09-28</date> | |
| 76 | </entry> | |
| 77 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_5-methyl-1H-pyrimidine-2_4-dione"> | |
| 7 | <formula concise=" C 5 H 6 N 2 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)"/> | |
| 9 | <name convention="IUPAC">5-Methyl-1H-pyrimidine-2,4-dione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.698784" y3="0.239415" z3="-0.042159"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.499260" y3="-1.099696" z3="-0.001405"/> | |
| 13 | <atom id="a3" elementType="N" x3="-0.789993" y3="-1.648246" z3="0.080171"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.942914" y3="-0.813694" z3="0.124265"/> | |
| 15 | <atom id="a5" elementType="N" x3="-1.750642" y3="0.590007" z3="0.084141"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.443302" y3="1.168753" z3="0.000249"/> | |
| 17 | <atom id="a7" elementType="O" x3="-3.060392" y3="-1.311285" z3="0.194937"/> | |
| 18 | <atom id="a8" elementType="C" x3="2.060901" y3="0.818649" z3="-0.132467"/> | |
| 19 | <atom id="a9" elementType="O" x3="-0.408034" y3="2.388049" z3="-0.027397"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.331468" y3="-1.817363" z3="-0.030053"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.904454" y3="-2.635987" z3="0.106952"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.558471" y3="1.176964" z3="0.115708"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.841262" y3="0.046510" z3="-0.112567"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.248283" y3="1.507270" z3="0.702764"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.178243" y3="1.390655" z3="-1.063140"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a6 a1" order="1"/> | |
| 30 | <bond atomRefs2="a1 a8" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a2 a10" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a3 a11" order="1"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a4 a7" order="2"/> | |
| 37 | <bond atomRefs2="a5 a6" order="1"/> | |
| 38 | <bond atomRefs2="a5 a12" order="1"/> | |
| 39 | <bond atomRefs2="a6 a9" order="2"/> | |
| 40 | <bond atomRefs2="a8 a13" order="1"/> | |
| 41 | <bond atomRefs2="a8 a14" order="1"/> | |
| 42 | <bond atomRefs2="a8 a15" order="1"/> | |
| 43 | </bondArray> | |
| 44 | <propertyList> | |
| 45 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">126.1133</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">126.0429274</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:mp" title="Melting point"> | |
| 52 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1H-pyrimidine-2_4-dione"> | |
| 7 | <formula concise=" C 4 H 4 N 2 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)"/> | |
| 9 | <name convention="IUPAC">1H-Pyrimidine-2,4-dione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.324729" y3="0.495159" z3="-0.070942"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.138941" y3="-0.837418" z3="0.034184"/> | |
| 13 | <atom id="a3" elementType="N" x3="-0.149433" y3="-1.388021" z3="0.108549"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.307296" y3="-0.554684" z3="0.075074"/> | |
| 15 | <atom id="a5" elementType="N" x3="-1.121180" y3="0.846283" z3="-0.035246"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.189282" y3="1.421255" z3="-0.111916"/> | |
| 17 | <atom id="a7" elementType="O" x3="-2.423224" y3="-1.055483" z3="0.141144"/> | |
| 18 | <atom id="a8" elementType="O" x3="0.239829" y3="2.636545" z3="-0.204915"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.974691" y3="-1.549094" z3="0.066504"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.263969" y3="-2.373233" z3="0.185463"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.931361" y3="1.429996" z3="-0.058703"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.328990" y3="0.928694" z3="-0.129196"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="2"/> | |
| 26 | <bond atomRefs2="a6 a1" order="1"/> | |
| 27 | <bond atomRefs2="a1 a12" order="1"/> | |
| 28 | <bond atomRefs2="a2 a3" order="1"/> | |
| 29 | <bond atomRefs2="a2 a9" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="1"/> | |
| 31 | <bond atomRefs2="a3 a10" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a4 a7" order="2"/> | |
| 34 | <bond atomRefs2="a5 a6" order="1"/> | |
| 35 | <bond atomRefs2="a5 a11" order="1"/> | |
| 36 | <bond atomRefs2="a6 a8" order="2"/> | |
| 37 | </bondArray> | |
| 38 | <propertyList> | |
| 39 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 40 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">112.0868</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">112.0272774</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:mp" title="Melting point"> | |
| 46 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 47 | </property> | |
| 48 | </propertyList> | |
| 49 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "peptides") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_aspartame"> | |
| 7 | <formula concise=" C 14 H 18 N 2 O 5 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1/f/h16-17H"/> | |
| 9 | <name convention="IUPAC">(3S)-3-Amino-4-[[(1S)-1-benzyl-2-methoxy-2-oxoethyl]amino]-4-oxobutanoic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.604860" y3="2.090296" z3="0.024581"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.763378" y3="3.025198" z3="0.854287"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.369576" y3="3.270547" z3="0.257448"/> | |
| 14 | <atom id="a4" elementType="N" x3="-0.071583" y3="4.648418" z3="0.584897"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.611845" y3="2.208132" z3="0.778143"/> | |
| 16 | <atom id="a6" elementType="O" x3="-1.312412" y3="2.379131" z3="1.769435"/> | |
| 17 | <atom id="a7" elementType="N" x3="-0.758565" y3="1.028014" z3="0.025093"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.575911" y3="-0.109034" z3="0.503797"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.050581" y3="-0.976391" z3="-0.673586"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.957964" y3="-1.631581" z3="-1.456008"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.521842" y3="-2.911214" z3="-1.106509"/> | |
| 22 | <atom id="a12" elementType="C" x3="-0.399306" y3="-0.995399" z3="-2.566179"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.589262" y3="-1.629781" z3="-3.310522"/> | |
| 24 | <atom id="a14" elementType="C" x3="1.016809" y3="-2.905971" z3="-2.960450"/> | |
| 25 | <atom id="a15" elementType="C" x3="0.460803" y3="-3.545227" z3="-1.857300"/> | |
| 26 | <atom id="a16" elementType="C" x3="-0.825351" y3="-0.942899" z3="1.546823"/> | |
| 27 | <atom id="a17" elementType="O" x3="-1.660887" y3="-1.741330" z3="2.275338"/> | |
| 28 | <atom id="a18" elementType="O" x3="0.364420" y3="-0.946708" z3="1.789940"/> | |
| 29 | <atom id="a19" elementType="H" x3="2.320828" y3="3.983113" z3="0.940615"/> | |
| 30 | <atom id="a20" elementType="H" x3="1.687530" y3="2.631746" z3="1.889833"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.422384" y3="3.232156" z3="-0.860962"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.138678" y3="4.764812" z3="1.574783"/> | |
| 33 | <atom id="a23" elementType="H" x3="-0.965020" y3="4.813482" z3="0.172043"/> | |
| 34 | <atom id="a24" elementType="H" x3="-0.061559" y3="0.815836" z3="-0.659809"/> | |
| 35 | <atom id="a25" elementType="H" x3="-2.668691" y3="-0.355384" z3="-1.354548"/> | |
| 36 | <atom id="a26" elementType="H" x3="-2.734820" y3="-1.755080" z3="-0.277487"/> | |
| 37 | <atom id="a27" elementType="H" x3="-0.957404" y3="-3.416745" z3="-0.236435"/> | |
| 38 | <atom id="a28" elementType="H" x3="-0.744132" y3="0.002761" z3="-2.861272"/> | |
| 39 | <atom id="a29" elementType="H" x3="1.032257" y3="-1.120226" z3="-4.172661"/> | |
| 40 | <atom id="a30" elementType="H" x3="1.787710" y3="-3.408069" z3="-3.553631"/> | |
| 41 | <atom id="a31" elementType="H" x3="0.796062" y3="-4.549341" z3="-1.577764"/> | |
| 42 | <atom id="a32" elementType="H" x3="-2.484667" y3="0.321636" z3="1.001751"/> | |
| 43 | <atom id="a33" elementType="C" x3="-1.115781" y3="-2.544463" z3="3.299724"/> | |
| 44 | <atom id="a34" elementType="H" x3="-2.006902" y3="-3.017090" z3="3.720415"/> | |
| 45 | <atom id="a35" elementType="H" x3="-0.602987" y3="-1.947694" z3="4.061618"/> | |
| 46 | <atom id="a36" elementType="H" x3="-0.433219" y3="-3.300437" z3="2.897704"/> | |
| 47 | <atom id="a37" elementType="O" x3="3.793327" y3="1.762674" z3="0.581075"/> | |
| 48 | <atom id="a38" elementType="O" x3="2.383446" y3="1.603839" z3="-1.071864"/> | |
| 49 | <atom id="a39" elementType="H" x3="4.267457" y3="1.168274" z3="0.007644"/> | |
| 50 | </atomArray> | |
| 51 | <bondArray> | |
| 52 | <bond atomRefs2="a1 a2" order="1"/> | |
| 53 | <bond atomRefs2="a2 a3" order="1"/> | |
| 54 | <bond atomRefs2="a3 a4" order="1"/> | |
| 55 | <bond atomRefs2="a3 a5" order="1"/> | |
| 56 | <bond atomRefs2="a5 a6" order="2"/> | |
| 57 | <bond atomRefs2="a5 a7" order="1"/> | |
| 58 | <bond atomRefs2="a7 a8" order="1"/> | |
| 59 | <bond atomRefs2="a8 a9" order="1"/> | |
| 60 | <bond atomRefs2="a9 a10" order="1"/> | |
| 61 | <bond atomRefs2="a10 a11" order="2"/> | |
| 62 | <bond atomRefs2="a10 a12" order="1"/> | |
| 63 | <bond atomRefs2="a12 a13" order="2"/> | |
| 64 | <bond atomRefs2="a13 a14" order="1"/> | |
| 65 | <bond atomRefs2="a14 a15" order="2"/> | |
| 66 | <bond atomRefs2="a15 a11" order="1"/> | |
| 67 | <bond atomRefs2="a8 a16" order="1"/> | |
| 68 | <bond atomRefs2="a16 a18" order="2"/> | |
| 69 | <bond atomRefs2="a2 a19" order="1"/> | |
| 70 | <bond atomRefs2="a2 a20" order="1"/> | |
| 71 | <bond atomRefs2="a3 a21" order="1"/> | |
| 72 | <bond atomRefs2="a4 a22" order="1"/> | |
| 73 | <bond atomRefs2="a4 a23" order="1"/> | |
| 74 | <bond atomRefs2="a7 a24" order="1"/> | |
| 75 | <bond atomRefs2="a9 a25" order="1"/> | |
| 76 | <bond atomRefs2="a9 a26" order="1"/> | |
| 77 | <bond atomRefs2="a11 a27" order="1"/> | |
| 78 | <bond atomRefs2="a12 a28" order="1"/> | |
| 79 | <bond atomRefs2="a13 a29" order="1"/> | |
| 80 | <bond atomRefs2="a14 a30" order="1"/> | |
| 81 | <bond atomRefs2="a15 a31" order="1"/> | |
| 82 | <bond atomRefs2="a8 a32" order="1"/> | |
| 83 | <bond atomRefs2="a16 a17" order="1"/> | |
| 84 | <bond atomRefs2="a17 a33" order="1"/> | |
| 85 | <bond atomRefs2="a33 a34" order="1"/> | |
| 86 | <bond atomRefs2="a33 a35" order="1"/> | |
| 87 | <bond atomRefs2="a33 a36" order="1"/> | |
| 88 | <bond atomRefs2="a1 a37" order="1"/> | |
| 89 | <bond atomRefs2="a1 a38" order="2"/> | |
| 90 | <bond atomRefs2="a37 a39" order="1"/> | |
| 91 | </bondArray> | |
| 92 | <propertyList> | |
| 93 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 94 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">294.3031</scalar> | |
| 95 | </property> | |
| 96 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 97 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">294.1215717</scalar> | |
| 98 | </property> | |
| 99 | <property dictRef="cml:mp" title="Melting point"> | |
| 100 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">249</scalar> | |
| 101 | </property> | |
| 102 | <property dictRef="cml:bp" title="Boiling point"> | |
| 103 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius"></scalar> | |
| 104 | </property> | |
| 105 | </propertyList> | |
| 106 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Peptides</title> | |
| 4 | <title xml:lang="es">Péptidos</title> | |
| 5 | <title xml:lang="de">Peptide</title> | |
| 6 | <title xml:lang="fr">Peptides</title> | |
| 7 | <title xml:lang="nl">Peptiden</title> | |
| 8 | <title xml:lang="tw">Peptides 胜肽</title> | |
| 9 | <entry id="CS_aspartame"> | |
| 10 | <name xml:lang="en">Aspartame</name> | |
| 11 | <name xml:lang="fr">Aspartame</name> | |
| 12 | <name xml:lang="tw">Aspartame 阿斯巴甜 (雙肽甜味料)</name> | |
| 13 | <filename>aspartame</filename> | |
| 14 | <synonym xml:lang="en">L-Aspartyl-L-phenylalanine methyl ester</synonym> | |
| 15 | <synonym xml:lang="fr">Ester méthylique de L-aspartyl-L-phénylalanine</synonym> | |
| 16 | <synonym xml:lang="tw">L-Aspartyl-L-phenylalanine methyl ester 天門冬醯-L-苯丙胺酸甲酯</synonym> | |
| 17 | <authors>Jerome Pansanel</authors> | |
| 18 | <date>2009-07-06</date> | |
| 19 | </entry> | |
| 20 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1R_4S-2_2-dimethyl-3-methylidenenorbornane"> | |
| 7 | <formula concise=" C 10 H 16 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1"/> | |
| 9 | <name convention="IUPAC">(1R,4S)-2,2-Dimethyl-3-methylidenenorbornane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.244326" y3="1.609520" z3="0.011247"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.563354" y3="1.262068" z3="0.734522"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.957988" y3="-0.096511" z3="0.119631"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.836509" y3="-0.379383" z3="-0.900411"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.488119" y3="-0.715434" z3="-0.134113"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.793757" y3="0.630404" z3="0.516701"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.329868" y3="-1.838920" z3="0.875783"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.584066" y3="-1.069896" z3="-1.134494"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.784996" y3="0.907356" z3="1.352330"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.517326" y3="1.047333" z3="-1.404053"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.050470" y3="2.672406" z3="0.071994"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.430666" y3="1.205839" z3="1.828628"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.330397" y3="2.034923" z3="0.552187"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.020260" y3="-0.895539" z3="0.885740"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.943489" y3="-0.055751" z3="-0.375007"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.100089" y3="-1.125248" z3="-1.671347"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.217045" y3="-1.923694" z3="1.516682"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.543219" y3="-1.670795" z3="1.527036"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.183840" y3="-2.804583" z3="0.374428"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.662170" y3="-0.289461" z3="-1.909292"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.560080" y3="-1.156128" z3="-0.640483"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.373979" y3="-2.022072" z3="-1.638027"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.502019" y3="0.158475" z3="1.677050"/> | |
| 34 | <atom id="a24" elementType="H" x3="-1.942185" y3="1.900382" z3="1.761994"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.351161" y3="1.539352" z3="-1.927999"/> | |
| 36 | <atom id="a26" elementType="H" x3="-0.366191" y3="1.075359" z3="-2.070725"/> | |
| 37 | </atomArray> | |
| 38 | <bondArray> | |
| 39 | <bond atomRefs2="a1 a2" order="1"/> | |
| 40 | <bond atomRefs2="a2 a3" order="1"/> | |
| 41 | <bond atomRefs2="a3 a4" order="1"/> | |
| 42 | <bond atomRefs2="a4 a5" order="1"/> | |
| 43 | <bond atomRefs2="a1 a6" order="1"/> | |
| 44 | <bond atomRefs2="a6 a5" order="1"/> | |
| 45 | <bond atomRefs2="a5 a7" order="1"/> | |
| 46 | <bond atomRefs2="a5 a8" order="1"/> | |
| 47 | <bond atomRefs2="a6 a9" order="2"/> | |
| 48 | <bond atomRefs2="a1 a10" order="1"/> | |
| 49 | <bond atomRefs2="a10 a4" order="1"/> | |
| 50 | <bond atomRefs2="a1 a11" order="1"/> | |
| 51 | <bond atomRefs2="a2 a12" order="1"/> | |
| 52 | <bond atomRefs2="a2 a13" order="1"/> | |
| 53 | <bond atomRefs2="a3 a14" order="1"/> | |
| 54 | <bond atomRefs2="a3 a15" order="1"/> | |
| 55 | <bond atomRefs2="a4 a16" order="1"/> | |
| 56 | <bond atomRefs2="a7 a17" order="1"/> | |
| 57 | <bond atomRefs2="a7 a18" order="1"/> | |
| 58 | <bond atomRefs2="a7 a19" order="1"/> | |
| 59 | <bond atomRefs2="a8 a20" order="1"/> | |
| 60 | <bond atomRefs2="a8 a21" order="1"/> | |
| 61 | <bond atomRefs2="a8 a22" order="1"/> | |
| 62 | <bond atomRefs2="a9 a23" order="1"/> | |
| 63 | <bond atomRefs2="a9 a24" order="1"/> | |
| 64 | <bond atomRefs2="a10 a25" order="1"/> | |
| 65 | <bond atomRefs2="a10 a26" order="1"/> | |
| 66 | </bondArray> | |
| 67 | <propertyList> | |
| 68 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">136.2340</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 72 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">136.1252005</scalar> | |
| 73 | </property> | |
| 74 | <property dictRef="cml:mp" title="Melting point"> | |
| 75 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">37</scalar> | |
| 76 | </property> | |
| 77 | <property dictRef="cml:bp" title="Boiling point"> | |
| 78 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">159</scalar> | |
| 79 | </property> | |
| 80 | </propertyList> | |
| 81 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1R_4S-1_7_7-trimethylnorbornan-2-one"> | |
| 7 | <formula concise=" C 10 H 16 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1"/> | |
| 9 | <name convention="IUPAC">(1R,4S)-1,7,7-Trimethylnorbornan-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.190729" y3="-0.160012" z3="0.747880"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.253120" y3="-1.447455" z3="-0.137677"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.129235" y3="-1.420237" z3="-0.822279"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.366152" y3="0.077006" z3="-1.105828"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.134707" y3="0.774719" z3="-0.472565"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.022652" y3="0.408184" z3="-1.427953"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.295649" y3="-1.079996" z3="-1.209819"/> | |
| 18 | <atom id="a8" elementType="C" x3="0.320802" y3="2.237470" z3="-0.186306"/> | |
| 19 | <atom id="a9" elementType="O" x3="-1.591566" y3="1.137043" z3="-2.206691"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.902488" y3="-0.227693" z3="1.806046"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.495989" y3="0.181635" z3="1.451394"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.475265" y3="-2.383862" z3="0.405224"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.162568" y3="-2.041406" z3="-1.733011"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.903230" y3="-1.814831" z3="-0.134266"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.448639" y3="0.296216" z3="-2.185199"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.304273" y3="0.442326" z3="-0.649427"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.174577" y3="-1.664973" z3="-2.139307"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.330624" y3="-1.258869" z3="-0.865912"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.184581" y3="2.407198" z3="0.471047"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.563781" y3="2.658712" z3="0.309715"/> | |
| 31 | <atom id="a21" elementType="H" x3="0.487632" y3="2.803164" z3="-1.112012"/> | |
| 32 | <atom id="a22" elementType="H" x3="1.821224" y3="-0.702260" z3="1.425522"/> | |
| 33 | <atom id="a23" elementType="H" x3="0.572880" y3="-0.816898" z3="2.672369"/> | |
| 34 | <atom id="a24" elementType="H" x3="1.167463" y3="0.775522" z3="2.165265"/> | |
| 35 | <atom id="a25" elementType="H" x3="-1.375424" y3="1.071411" z3="2.084899"/> | |
| 36 | <atom id="a26" elementType="H" x3="-1.819670" y3="-0.646712" z3="2.095493"/> | |
| 37 | <atom id="a27" elementType="H" x3="-2.316827" y3="0.394597" z3="0.753400"/> | |
| 38 | </atomArray> | |
| 39 | <bondArray> | |
| 40 | <bond atomRefs2="a1 a2" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a3 a4" order="1"/> | |
| 43 | <bond atomRefs2="a4 a5" order="1"/> | |
| 44 | <bond atomRefs2="a5 a1" order="1"/> | |
| 45 | <bond atomRefs2="a5 a6" order="1"/> | |
| 46 | <bond atomRefs2="a6 a7" order="1"/> | |
| 47 | <bond atomRefs2="a7 a2" order="1"/> | |
| 48 | <bond atomRefs2="a5 a8" order="1"/> | |
| 49 | <bond atomRefs2="a6 a9" order="2"/> | |
| 50 | <bond atomRefs2="a1 a10" order="1"/> | |
| 51 | <bond atomRefs2="a1 a11" order="1"/> | |
| 52 | <bond atomRefs2="a2 a12" order="1"/> | |
| 53 | <bond atomRefs2="a3 a13" order="1"/> | |
| 54 | <bond atomRefs2="a3 a14" order="1"/> | |
| 55 | <bond atomRefs2="a4 a15" order="1"/> | |
| 56 | <bond atomRefs2="a4 a16" order="1"/> | |
| 57 | <bond atomRefs2="a7 a17" order="1"/> | |
| 58 | <bond atomRefs2="a7 a18" order="1"/> | |
| 59 | <bond atomRefs2="a8 a19" order="1"/> | |
| 60 | <bond atomRefs2="a8 a20" order="1"/> | |
| 61 | <bond atomRefs2="a8 a21" order="1"/> | |
| 62 | <bond atomRefs2="a10 a22" order="1"/> | |
| 63 | <bond atomRefs2="a10 a23" order="1"/> | |
| 64 | <bond atomRefs2="a10 a24" order="1"/> | |
| 65 | <bond atomRefs2="a11 a25" order="1"/> | |
| 66 | <bond atomRefs2="a11 a26" order="1"/> | |
| 67 | <bond atomRefs2="a11 a27" order="1"/> | |
| 68 | </bondArray> | |
| 69 | <propertyList> | |
| 70 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 71 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">152.2334</scalar> | |
| 72 | </property> | |
| 73 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 74 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">152.1201151</scalar> | |
| 75 | </property> | |
| 76 | <property dictRef="cml:mp" title="Melting point"> | |
| 77 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">180</scalar> | |
| 78 | </property> | |
| 79 | </propertyList> | |
| 80 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "polycyclic_alkanes") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_abietic_acid"> | |
| 7 | <formula concise=" C 20 H 30 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1"/> | |
| 9 | <name convention="IUPAC">Abietic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.522225" y3="0.287166" z3="-0.886674"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.291496" y3="-0.579661" z3="-2.104575"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.377508" y3="-1.782206" z3="-1.803495"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.258738" y3="-1.389300" z3="-0.788278"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.952454" y3="0.131369" z3="-0.730842"/> | |
| 16 | <atom id="a6" elementType="C" x3="2.232454" y3="0.940324" z3="-0.419453"/> | |
| 17 | <atom id="a7" elementType="H" x3="4.273716" y3="1.067026" z3="-1.119427"/> | |
| 18 | <atom id="a8" elementType="H" x3="3.967946" y3="-0.312208" z3="-0.067759"/> | |
| 19 | <atom id="a9" elementType="H" x3="4.253495" y3="-0.926628" z3="-2.528310"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.807581" y3="0.038817" z3="-2.896869"/> | |
| 21 | <atom id="a11" elementType="C" x3="3.240637" y3="-2.911452" z3="-1.222992"/> | |
| 22 | <atom id="a12" elementType="C" x3="1.814879" y3="-2.277084" z3="-3.143997"/> | |
| 23 | <atom id="a13" elementType="C" x3="-0.030475" y3="-2.167037" z3="-1.059588"/> | |
| 24 | <atom id="a14" elementType="C" x3="-0.038669" y3="0.366926" z3="0.449903"/> | |
| 25 | <atom id="a15" elementType="C" x3="0.353785" y3="0.612422" z3="-2.054436"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.311004" y3="1.121229" z3="0.672937"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.138657" y3="1.947751" z3="-0.874841"/> | |
| 28 | <atom id="a18" elementType="C" x3="-1.153998" y3="-1.767281" z3="-0.182379"/> | |
| 29 | <atom id="a19" elementType="C" x3="-1.191521" y3="-0.592354" z3="0.464418"/> | |
| 30 | <atom id="a20" elementType="O" x3="3.603302" y3="-3.945779" z3="-1.757658"/> | |
| 31 | <atom id="a21" elementType="O" x3="3.706767" y3="-2.775421" z3="0.042168"/> | |
| 32 | <atom id="a22" elementType="H" x3="1.465749" y3="-3.318083" z3="-3.089653"/> | |
| 33 | <atom id="a23" elementType="H" x3="2.571558" y3="-2.233511" z3="-3.938532"/> | |
| 34 | <atom id="a24" elementType="H" x3="0.953351" y3="-1.665764" z3="-3.456388"/> | |
| 35 | <atom id="a25" elementType="H" x3="0.155075" y3="-3.255088" z3="-0.975754"/> | |
| 36 | <atom id="a26" elementType="H" x3="-0.361143" y3="-1.972113" z3="-2.110593"/> | |
| 37 | <atom id="a27" elementType="C" x3="-0.550107" y3="1.808675" z3="0.495109"/> | |
| 38 | <atom id="a28" elementType="H" x3="1.133079" y3="0.696764" z3="-2.830324"/> | |
| 39 | <atom id="a29" elementType="H" x3="-0.130090" y3="1.595831" z3="-1.944016"/> | |
| 40 | <atom id="a30" elementType="H" x3="-0.410278" y3="-0.091048" z3="-2.423393"/> | |
| 41 | <atom id="a31" elementType="H" x3="-1.992413" y3="-2.471624" z3="-0.119036"/> | |
| 42 | <atom id="a32" elementType="C" x3="-2.367692" y3="-0.223321" z3="1.245247"/> | |
| 43 | <atom id="a33" elementType="H" x3="4.228299" y3="-3.542853" z3="0.259892"/> | |
| 44 | <atom id="a34" elementType="C" x3="-1.463661" y3="2.036105" z3="1.685427"/> | |
| 45 | <atom id="a35" elementType="C" x3="-2.516435" y3="0.986525" z3="1.806846"/> | |
| 46 | <atom id="a36" elementType="C" x3="-3.752799" y3="1.331700" z3="2.592592"/> | |
| 47 | <atom id="a37" elementType="C" x3="-3.408377" y3="1.543611" z3="4.059804"/> | |
| 48 | <atom id="a38" elementType="C" x3="-4.423777" y3="2.567127" z3="2.009613"/> | |
| 49 | <atom id="a39" elementType="H" x3="-1.069808" y3="2.045009" z3="-0.459730"/> | |
| 50 | <atom id="a40" elementType="H" x3="0.304281" y3="2.513308" z3="0.547885"/> | |
| 51 | <atom id="a41" elementType="H" x3="-3.149820" y3="-0.987643" z3="1.346679"/> | |
| 52 | <atom id="a42" elementType="H" x3="-1.951925" y3="3.035015" z3="1.613847"/> | |
| 53 | <atom id="a43" elementType="H" x3="-0.876042" y3="2.051115" z3="2.626840"/> | |
| 54 | <atom id="a44" elementType="H" x3="-4.473675" y3="0.478471" z3="2.527282"/> | |
| 55 | <atom id="a45" elementType="H" x3="-2.732022" y3="2.398028" z3="4.199534"/> | |
| 56 | <atom id="a46" elementType="H" x3="-2.915048" y3="0.660202" z3="4.484428"/> | |
| 57 | <atom id="a47" elementType="H" x3="-4.311031" y3="1.738593" z3="4.653506"/> | |
| 58 | <atom id="a48" elementType="H" x3="-5.249590" y3="2.912339" z3="2.643930"/> | |
| 59 | <atom id="a49" elementType="H" x3="-4.830242" y3="2.367397" z3="1.010419"/> | |
| 60 | <atom id="a50" elementType="H" x3="-3.702213" y3="3.395816" z3="1.910339"/> | |
| 61 | <atom id="a51" elementType="H" x3="1.610174" y3="-1.658949" z3="0.239304"/> | |
| 62 | <atom id="a52" elementType="H" x3="0.524647" y3="0.171753" z3="1.401040"/> | |
| 63 | </atomArray> | |
| 64 | <bondArray> | |
| 65 | <bond atomRefs2="a1 a2" order="1"/> | |
| 66 | <bond atomRefs2="a2 a3" order="1"/> | |
| 67 | <bond atomRefs2="a3 a4" order="1"/> | |
| 68 | <bond atomRefs2="a4 a5" order="1"/> | |
| 69 | <bond atomRefs2="a5 a6" order="1"/> | |
| 70 | <bond atomRefs2="a6 a1" order="1"/> | |
| 71 | <bond atomRefs2="a1 a7" order="1"/> | |
| 72 | <bond atomRefs2="a1 a8" order="1"/> | |
| 73 | <bond atomRefs2="a2 a9" order="1"/> | |
| 74 | <bond atomRefs2="a2 a10" order="1"/> | |
| 75 | <bond atomRefs2="a3 a11" order="1"/> | |
| 76 | <bond atomRefs2="a3 a12" order="1"/> | |
| 77 | <bond atomRefs2="a4 a13" order="1"/> | |
| 78 | <bond atomRefs2="a5 a14" order="1"/> | |
| 79 | <bond atomRefs2="a5 a15" order="1"/> | |
| 80 | <bond atomRefs2="a6 a16" order="1"/> | |
| 81 | <bond atomRefs2="a6 a17" order="1"/> | |
| 82 | <bond atomRefs2="a13 a18" order="1"/> | |
| 83 | <bond atomRefs2="a14 a19" order="1"/> | |
| 84 | <bond atomRefs2="a18 a19" order="2"/> | |
| 85 | <bond atomRefs2="a11 a20" order="2"/> | |
| 86 | <bond atomRefs2="a11 a21" order="1"/> | |
| 87 | <bond atomRefs2="a12 a22" order="1"/> | |
| 88 | <bond atomRefs2="a12 a23" order="1"/> | |
| 89 | <bond atomRefs2="a12 a24" order="1"/> | |
| 90 | <bond atomRefs2="a13 a25" order="1"/> | |
| 91 | <bond atomRefs2="a13 a26" order="1"/> | |
| 92 | <bond atomRefs2="a14 a27" order="1"/> | |
| 93 | <bond atomRefs2="a15 a28" order="1"/> | |
| 94 | <bond atomRefs2="a15 a29" order="1"/> | |
| 95 | <bond atomRefs2="a15 a30" order="1"/> | |
| 96 | <bond atomRefs2="a18 a31" order="1"/> | |
| 97 | <bond atomRefs2="a19 a32" order="1"/> | |
| 98 | <bond atomRefs2="a21 a33" order="1"/> | |
| 99 | <bond atomRefs2="a27 a34" order="1"/> | |
| 100 | <bond atomRefs2="a34 a35" order="1"/> | |
| 101 | <bond atomRefs2="a35 a32" order="2"/> | |
| 102 | <bond atomRefs2="a35 a36" order="1"/> | |
| 103 | <bond atomRefs2="a36 a37" order="1"/> | |
| 104 | <bond atomRefs2="a36 a38" order="1"/> | |
| 105 | <bond atomRefs2="a27 a39" order="1"/> | |
| 106 | <bond atomRefs2="a27 a40" order="1"/> | |
| 107 | <bond atomRefs2="a32 a41" order="1"/> | |
| 108 | <bond atomRefs2="a34 a42" order="1"/> | |
| 109 | <bond atomRefs2="a34 a43" order="1"/> | |
| 110 | <bond atomRefs2="a36 a44" order="1"/> | |
| 111 | <bond atomRefs2="a37 a45" order="1"/> | |
| 112 | <bond atomRefs2="a37 a46" order="1"/> | |
| 113 | <bond atomRefs2="a37 a47" order="1"/> | |
| 114 | <bond atomRefs2="a38 a48" order="1"/> | |
| 115 | <bond atomRefs2="a38 a49" order="1"/> | |
| 116 | <bond atomRefs2="a38 a50" order="1"/> | |
| 117 | <bond atomRefs2="a4 a51" order="1"/> | |
| 118 | <bond atomRefs2="a14 a52" order="1"/> | |
| 119 | </bondArray> | |
| 120 | <propertyList> | |
| 121 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 122 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">302.4510</scalar> | |
| 123 | </property> | |
| 124 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 125 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">302.2245802</scalar> | |
| 126 | </property> | |
| 127 | <property dictRef="cml:mp" title="Melting point"> | |
| 128 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">173</scalar> | |
| 129 | </property> | |
| 130 | </propertyList> | |
| 131 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cis-decahydronaphthalene"> | |
| 7 | <formula concise=" C 10 H 18 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+"/> | |
| 9 | <name convention="IUPAC">cis-Decahydronaphthalene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.323390" y3="0.638728" z3="0.742973"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.378444" y3="-0.643215" z3="-0.069295"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.225217" y3="-1.558740" z3="0.301800"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.145435" y3="-0.896022" z3="0.169278"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.191023" y3="0.470106" z3="0.873239"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.004405" y3="1.352854" z3="0.508579"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.498100" y3="1.216399" z3="0.565402"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.543502" y3="0.334013" z3="-0.092600"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.875913" y3="-1.568189" z3="0.688348"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.450787" y3="0.412870" z3="1.820486"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.348455" y3="-0.407549" z3="-1.152242"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.257180" y3="-2.474848" z3="-0.320552"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.966864" y3="2.287147" z3="1.102376"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.300841" y3="2.086259" z3="-0.094775"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.856533" y3="-0.467386" z3="0.607002"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.908106" y3="1.646608" z3="1.499600"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.460629" y3="0.922576" z3="-0.291130"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.167377" y3="1.301300" z3="0.470961"/> | |
| 29 | <atom id="a19" elementType="H" x3="3.341432" y3="-1.162751" z3="0.099090"/> | |
| 30 | <atom id="a20" elementType="H" x3="1.356214" y3="-1.900638" z3="1.348589"/> | |
| 31 | <atom id="a21" elementType="C" x3="-0.595216" y3="-0.778041" z3="-1.283700"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.140709" y3="0.269960" z3="1.972018"/> | |
| 33 | <atom id="a23" elementType="H" x3="0.937922" y3="1.668002" z3="-0.553521"/> | |
| 34 | <atom id="a24" elementType="C" x3="-2.030898" y3="-0.271642" z3="-1.390976"/> | |
| 35 | <atom id="a25" elementType="H" x3="-0.500630" y3="-1.760332" z3="-1.786928"/> | |
| 36 | <atom id="a26" elementType="H" x3="0.090301" y3="-0.100743" z3="-1.832626"/> | |
| 37 | <atom id="a27" elementType="H" x3="-2.705197" y3="-1.094745" z3="-1.697533"/> | |
| 38 | <atom id="a28" elementType="H" x3="-2.095256" y3="0.478020" z3="-2.203863"/> | |
| 39 | </atomArray> | |
| 40 | <bondArray> | |
| 41 | <bond atomRefs2="a1 a2" order="1"/> | |
| 42 | <bond atomRefs2="a2 a3" order="1"/> | |
| 43 | <bond atomRefs2="a3 a4" order="1"/> | |
| 44 | <bond atomRefs2="a4 a5" order="1"/> | |
| 45 | <bond atomRefs2="a5 a7" order="1"/> | |
| 46 | <bond atomRefs2="a7 a8" order="1"/> | |
| 47 | <bond atomRefs2="a4 a9" order="1"/> | |
| 48 | <bond atomRefs2="a6 a5" order="1"/> | |
| 49 | <bond atomRefs2="a1 a6" order="1"/> | |
| 50 | <bond atomRefs2="a1 a10" order="1"/> | |
| 51 | <bond atomRefs2="a2 a11" order="1"/> | |
| 52 | <bond atomRefs2="a3 a12" order="1"/> | |
| 53 | <bond atomRefs2="a6 a13" order="1"/> | |
| 54 | <bond atomRefs2="a7 a14" order="1"/> | |
| 55 | <bond atomRefs2="a8 a15" order="1"/> | |
| 56 | <bond atomRefs2="a7 a16" order="1"/> | |
| 57 | <bond atomRefs2="a8 a17" order="1"/> | |
| 58 | <bond atomRefs2="a1 a18" order="1"/> | |
| 59 | <bond atomRefs2="a2 a19" order="1"/> | |
| 60 | <bond atomRefs2="a3 a20" order="1"/> | |
| 61 | <bond atomRefs2="a4 a21" order="1"/> | |
| 62 | <bond atomRefs2="a5 a22" order="1"/> | |
| 63 | <bond atomRefs2="a6 a23" order="1"/> | |
| 64 | <bond atomRefs2="a21 a24" order="1"/> | |
| 65 | <bond atomRefs2="a24 a8" order="1"/> | |
| 66 | <bond atomRefs2="a21 a25" order="1"/> | |
| 67 | <bond atomRefs2="a21 a26" order="1"/> | |
| 68 | <bond atomRefs2="a24 a27" order="1"/> | |
| 69 | <bond atomRefs2="a24 a28" order="1"/> | |
| 70 | </bondArray> | |
| 71 | <propertyList> | |
| 72 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 73 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">138.2499</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 76 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">138.1408506</scalar> | |
| 77 | </property> | |
| 78 | <property dictRef="cml:mp" title="Melting point"> | |
| 79 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-43</scalar> | |
| 80 | </property> | |
| 81 | <property dictRef="cml:bp" title="Boiling point"> | |
| 82 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">194</scalar> | |
| 83 | </property> | |
| 84 | </propertyList> | |
| 85 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cubane"> | |
| 7 | <formula concise=" C 8 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H/t1-,2+,3-,4+,5+,6-,7+,8-"/> | |
| 9 | <name convention="IUPAC">Cubane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.245470" y3="0.536689" z3="-0.072899"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.923920" y3="-0.995138" z3="0.023699"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.122626" y3="-0.704125" z3="1.154822"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.198928" y3="0.827719" z3="1.058214"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.122650" y3="0.704171" z3="-1.154793"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.923873" y3="0.995188" z3="-0.023692"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.245417" y3="-0.536665" z3="0.072932"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.198930" y3="-0.827672" z3="-1.058189"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.243070" y3="0.966594" z3="-0.131338"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.663792" y3="-1.792407" z3="0.042652"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.220841" y3="-1.268270" z3="2.079743"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.358349" y3="1.490715" z3="1.905857"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.220835" y3="1.268081" z3="-2.079884"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.663996" y3="1.792218" z3="-0.042655"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.243024" y3="-0.966483" z3="0.131332"/> | |
| 26 | <atom id="a16" elementType="H" x3="-0.358307" y3="-1.490613" z3="-1.905800"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a1 a4" order="1"/> | |
| 33 | <bond atomRefs2="a1 a5" order="1"/> | |
| 34 | <bond atomRefs2="a5 a6" order="1"/> | |
| 35 | <bond atomRefs2="a6 a4" order="1"/> | |
| 36 | <bond atomRefs2="a6 a7" order="1"/> | |
| 37 | <bond atomRefs2="a7 a8" order="1"/> | |
| 38 | <bond atomRefs2="a5 a8" order="1"/> | |
| 39 | <bond atomRefs2="a2 a8" order="1"/> | |
| 40 | <bond atomRefs2="a3 a7" order="1"/> | |
| 41 | <bond atomRefs2="a1 a9" order="1"/> | |
| 42 | <bond atomRefs2="a2 a10" order="1"/> | |
| 43 | <bond atomRefs2="a3 a11" order="1"/> | |
| 44 | <bond atomRefs2="a4 a12" order="1"/> | |
| 45 | <bond atomRefs2="a5 a13" order="1"/> | |
| 46 | <bond atomRefs2="a6 a14" order="1"/> | |
| 47 | <bond atomRefs2="a7 a15" order="1"/> | |
| 48 | <bond atomRefs2="a8 a16" order="1"/> | |
| 49 | </bondArray> | |
| 50 | <propertyList> | |
| 51 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">104.1491</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">104.0626003</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hexadecahydro-1H-cyclopenta_a_phenanthrene"> | |
| 7 | <formula concise=" C 17 H 28 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13-,14+,15+,16+,17-/m0/s1"/> | |
| 9 | <name convention="IUPAC">2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-Hexadecahydro-1H-cyclopenta[a]phenanthrene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.724569" y3="-0.237376" z3="-0.961108"/> | |
| 12 | <atom id="a2" elementType="C" x3="4.084794" y3="-1.490575" z3="-0.181392"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.892658" y3="-2.430755" z3="-0.032031"/> | |
| 14 | <atom id="a4" elementType="C" x3="2.625004" y3="0.564999" z3="-0.274411"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.666134" y3="-0.317414" z3="0.531630"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.563432" y3="-1.685961" z3="-0.157770"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.410863" y3="-2.489548" z3="0.424938"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.923257" y3="-1.828013" z3="0.108505"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.271714" y3="0.301825" z3="0.789470"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.803233" y3="-0.318813" z3="-0.127622"/> | |
| 21 | <atom id="a11" elementType="C" x3="0.299887" y3="1.832045" z3="0.698450"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.065958" y3="2.478710" z3="0.896704"/> | |
| 23 | <atom id="a13" elementType="C" x3="-2.027077" y3="1.874155" z3="-0.107294"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.139990" y3="0.364743" z3="0.150885"/> | |
| 25 | <atom id="a15" elementType="C" x3="-3.477794" y3="2.346974" z3="-0.081992"/> | |
| 26 | <atom id="a16" elementType="C" x3="-4.280464" y3="1.170823" z3="-0.656931"/> | |
| 27 | <atom id="a17" elementType="C" x3="-3.340746" y3="-0.042495" z3="-0.701527"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.409981" y3="-0.517313" z3="-1.986557"/> | |
| 29 | <atom id="a19" elementType="H" x3="4.622342" y3="0.397134" z3="-1.093012"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.467090" y3="-1.202033" z3="0.818189"/> | |
| 31 | <atom id="a21" elementType="H" x3="4.922518" y3="-2.017338" z3="-0.677261"/> | |
| 32 | <atom id="a22" elementType="H" x3="2.950239" y3="-2.952546" z3="0.943964"/> | |
| 33 | <atom id="a23" elementType="H" x3="2.932062" y3="-3.231481" z3="-0.796113"/> | |
| 34 | <atom id="a24" elementType="H" x3="2.054863" y3="1.154412" z3="-1.026350"/> | |
| 35 | <atom id="a25" elementType="H" x3="3.077305" y3="1.317803" z3="0.402097"/> | |
| 36 | <atom id="a26" elementType="H" x3="2.127376" y3="-0.479957" z3="1.538626"/> | |
| 37 | <atom id="a27" elementType="H" x3="1.356446" y3="-1.523062" z3="-1.246215"/> | |
| 38 | <atom id="a28" elementType="H" x3="0.542318" y3="-2.588243" z3="1.521592"/> | |
| 39 | <atom id="a29" elementType="H" x3="0.429124" y3="-3.523799" z3="0.029892"/> | |
| 40 | <atom id="a30" elementType="H" x3="-1.635488" y3="-2.032624" z3="0.933386"/> | |
| 41 | <atom id="a31" elementType="H" x3="-1.379077" y3="-2.289381" z3="-0.790038"/> | |
| 42 | <atom id="a32" elementType="H" x3="-0.012245" y3="0.035430" z3="1.839253"/> | |
| 43 | <atom id="a33" elementType="H" x3="-0.513527" y3="-0.135006" z3="-1.192216"/> | |
| 44 | <atom id="a34" elementType="H" x3="0.710094" y3="2.129122" z3="-0.294073"/> | |
| 45 | <atom id="a35" elementType="H" x3="1.012206" y3="2.227182" z3="1.449081"/> | |
| 46 | <atom id="a36" elementType="H" x3="-0.994009" y3="3.574472" z3="0.760323"/> | |
| 47 | <atom id="a37" elementType="H" x3="-1.429057" y3="2.325418" z3="1.932362"/> | |
| 48 | <atom id="a38" elementType="H" x3="-1.618396" y3="2.048128" z3="-1.134289"/> | |
| 49 | <atom id="a39" elementType="H" x3="-2.401100" y3="0.195491" z3="1.226831"/> | |
| 50 | <atom id="a40" elementType="H" x3="-3.621134" y3="3.273502" z3="-0.665198"/> | |
| 51 | <atom id="a41" elementType="H" x3="-3.798700" y3="2.586025" z3="0.949333"/> | |
| 52 | <atom id="a42" elementType="H" x3="-4.667104" y3="1.405639" z3="-1.665030"/> | |
| 53 | <atom id="a43" elementType="H" x3="-5.171674" y3="0.962896" z3="-0.037674"/> | |
| 54 | <atom id="a44" elementType="H" x3="-3.029453" y3="-0.272801" z3="-1.738032"/> | |
| 55 | <atom id="a45" elementType="H" x3="-3.823538" y3="-0.960389" z3="-0.321376"/> | |
| 56 | </atomArray> | |
| 57 | <bondArray> | |
| 58 | <bond atomRefs2="a1 a2" order="1"/> | |
| 59 | <bond atomRefs2="a2 a3" order="1"/> | |
| 60 | <bond atomRefs2="a1 a4" order="1"/> | |
| 61 | <bond atomRefs2="a4 a5" order="1"/> | |
| 62 | <bond atomRefs2="a5 a6" order="1"/> | |
| 63 | <bond atomRefs2="a3 a6" order="1"/> | |
| 64 | <bond atomRefs2="a6 a7" order="1"/> | |
| 65 | <bond atomRefs2="a7 a8" order="1"/> | |
| 66 | <bond atomRefs2="a5 a9" order="1"/> | |
| 67 | <bond atomRefs2="a9 a10" order="1"/> | |
| 68 | <bond atomRefs2="a10 a8" order="1"/> | |
| 69 | <bond atomRefs2="a9 a11" order="1"/> | |
| 70 | <bond atomRefs2="a11 a12" order="1"/> | |
| 71 | <bond atomRefs2="a12 a13" order="1"/> | |
| 72 | <bond atomRefs2="a13 a14" order="1"/> | |
| 73 | <bond atomRefs2="a14 a10" order="1"/> | |
| 74 | <bond atomRefs2="a13 a15" order="1"/> | |
| 75 | <bond atomRefs2="a15 a16" order="1"/> | |
| 76 | <bond atomRefs2="a16 a17" order="1"/> | |
| 77 | <bond atomRefs2="a14 a17" order="1"/> | |
| 78 | <bond atomRefs2="a1 a18" order="1"/> | |
| 79 | <bond atomRefs2="a1 a19" order="1"/> | |
| 80 | <bond atomRefs2="a2 a20" order="1"/> | |
| 81 | <bond atomRefs2="a2 a21" order="1"/> | |
| 82 | <bond atomRefs2="a3 a22" order="1"/> | |
| 83 | <bond atomRefs2="a3 a23" order="1"/> | |
| 84 | <bond atomRefs2="a4 a24" order="1"/> | |
| 85 | <bond atomRefs2="a4 a25" order="1"/> | |
| 86 | <bond atomRefs2="a5 a26" order="1"/> | |
| 87 | <bond atomRefs2="a6 a27" order="1"/> | |
| 88 | <bond atomRefs2="a7 a28" order="1"/> | |
| 89 | <bond atomRefs2="a7 a29" order="1"/> | |
| 90 | <bond atomRefs2="a8 a30" order="1"/> | |
| 91 | <bond atomRefs2="a8 a31" order="1"/> | |
| 92 | <bond atomRefs2="a9 a32" order="1"/> | |
| 93 | <bond atomRefs2="a10 a33" order="1"/> | |
| 94 | <bond atomRefs2="a11 a34" order="1"/> | |
| 95 | <bond atomRefs2="a11 a35" order="1"/> | |
| 96 | <bond atomRefs2="a12 a36" order="1"/> | |
| 97 | <bond atomRefs2="a12 a37" order="1"/> | |
| 98 | <bond atomRefs2="a13 a38" order="1"/> | |
| 99 | <bond atomRefs2="a14 a39" order="1"/> | |
| 100 | <bond atomRefs2="a15 a40" order="1"/> | |
| 101 | <bond atomRefs2="a15 a41" order="1"/> | |
| 102 | <bond atomRefs2="a16 a42" order="1"/> | |
| 103 | <bond atomRefs2="a16 a43" order="1"/> | |
| 104 | <bond atomRefs2="a17 a44" order="1"/> | |
| 105 | <bond atomRefs2="a17 a45" order="1"/> | |
| 106 | </bondArray> | |
| 107 | <propertyList> | |
| 108 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 109 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">232.4042</scalar> | |
| 110 | </property> | |
| 111 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 112 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">232.2191009</scalar> | |
| 113 | </property> | |
| 114 | </propertyList> | |
| 115 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Polycyclic alkanes</title> | |
| 4 | <title xml:lang="de">Polyzyklische Alkane</title> | |
| 5 | <title xml:lang="es">Alcanos policíclicos</title> | |
| 6 | <title xml:lang="fr">Alcanes polycycliques</title> | |
| 7 | <title xml:lang="nl">Polycyclische Alkanen</title> | |
| 8 | <title xml:lang="tw">Polycyclic alkanes 多環烷類</title> | |
| 9 | <entry id="CS_cis-decahydronaphthalene"> | |
| 10 | <name xml:lang="en">cis-Decahydronaphthalene</name> | |
| 11 | <name xml:lang="fr">cis-Décahydronaphthalène</name> | |
| 12 | <name xml:lang="tw">cis-Decahydronaphthalene 順十氫萘/順十氫化萘</name> | |
| 13 | <filename>cis-decahydronaphthalene</filename> | |
| 14 | <synonym xml:lang="en">cis-Decalin</synonym> | |
| 15 | <synonym xml:lang="fr">cis-Décaline</synonym> | |
| 16 | <synonym xml:lang="tw">cis-Decalin 順十氫萘/順十氫化萘</synonym> | |
| 17 | <authors>Jerome Pansanel</authors> | |
| 18 | <date>2006-07-31</date> | |
| 19 | </entry> | |
| 20 | <entry id="CS_trans-decahydronaphthalene"> | |
| 21 | <name xml:lang="en">trans-Decahydronaphthalene</name> | |
| 22 | <name xml:lang="fr">trans-Décahydronaphthalène</name> | |
| 23 | <name xml:lang="tw">trans-Decahydronaphthalene 反十氫萘/反十氫化萘</name> | |
| 24 | <filename>trans-decahydronaphthalene</filename> | |
| 25 | <synonym xml:lang="en">trans-Decalin</synonym> | |
| 26 | <synonym xml:lang="fr">trans-Décaline</synonym> | |
| 27 | <synonym xml:lang="tw">trans-Decalin 反十氫萘/反十氫化萘</synonym> | |
| 28 | <authors>Jerome Pansanel</authors> | |
| 29 | <date>2006-07-31</date> | |
| 30 | </entry> | |
| 31 | <entry id="CS_hexadecahydro-1H-cyclopenta_a_phenanthrene"> | |
| 32 | <name xml:lang="en">Hexadecahydro-1H-cyclopenta[a]phenanthrene</name> | |
| 33 | <name xml:lang="fr">Hexadecahydro-1H-cyclopenta[a]phenanthrène</name> | |
| 34 | <name xml:lang="tw">Hexadecahydro-1H-cyclopenta[a]phenanthrene 16氫-1氫-環戊烷并[a]菲</name> | |
| 35 | <filename>hexadecahydro-1H-cyclopenta_a_phenanthrene</filename> | |
| 36 | <authors>Jerome Pansanel</authors> | |
| 37 | <date>2006-07-31</date> | |
| 38 | </entry> | |
| 39 | <entry id="CS_abietic_acid"> | |
| 40 | <name xml:lang="en">Abietic acid</name> | |
| 41 | <name xml:lang="de">Abietinsäure</name> | |
| 42 | <name xml:lang="fr">Acide abiétique</name> | |
| 43 | <name xml:lang="tw">Abietic acid 松脂酸</name> | |
| 44 | <filename>abietic_acid</filename> | |
| 45 | <synonym xml:lang="en">Sylvic acid</synonym> | |
| 46 | <synonym xml:lang="en">Abietinic acid</synonym> | |
| 47 | <synonym xml:lang="de">Sylvinsäure</synonym> | |
| 48 | <synonym xml:lang="fr">Acide sylvitique</synonym> | |
| 49 | <synonym xml:lang="fr">Acide abiétinique</synonym> | |
| 50 | <synonym xml:lang="tw">Sylvic acid 松香酸</synonym> | |
| 51 | <synonym xml:lang="tw">Abietinic acid 松脂酸</synonym> | |
| 52 | <authors>Jerome Pansanel</authors> | |
| 53 | <date>2006-11-09</date> | |
| 54 | </entry> | |
| 55 | <entry id="CS_1R_4S-1_7_7-trimethylnorbornan-2-one"> | |
| 56 | <name xml:lang="en">(1R)-Camphor</name> | |
| 57 | <name xml:lang="fr">(1R)-Camphor</name> | |
| 58 | <name xml:lang="tw">(1R)-Camphor (1R)-樟腦</name> | |
| 59 | <filename>1R-camphor</filename> | |
| 60 | <synonym xml:lang="en">(1R,4S)-1,7,7-Trimethylnorbornan-2-one</synonym> | |
| 61 | <synonym xml:lang="en">D-Camphor</synonym> | |
| 62 | <synonym xml:lang="fr">(1R,4S)-1,7,7-Triméthylnorbornan-2-one</synonym> | |
| 63 | <synonym xml:lang="fr">D-Camphor</synonym> | |
| 64 | <synonym xml:lang="tw">(1R,4S)-1,7,7-Trimethylnorbornan-2-one (1R,4S)-1,7,7-三甲基降樟腦</synonym> | |
| 65 | <synonym xml:lang="tw">D-Camphor D-樟腦</synonym> | |
| 66 | <authors>Jerome Pansanel</authors> | |
| 67 | <date>2006-11-22</date> | |
| 68 | </entry> | |
| 69 | <entry id="CS_1R_4S-2_2-dimethyl-3-methylidenenorbornane"> | |
| 70 | <name xml:lang="en">(1R)-Camphene</name> | |
| 71 | <name xml:lang="fr">(1R)-Camphène</name> | |
| 72 | <name xml:lang="tw">(1R)-Camphene 莰烯/松精油/樟腦精</name> | |
| 73 | <filename>1R-camphene</filename> | |
| 74 | <synonym xml:lang="en">(1R,4S)-2,2-Dimethyl-3-methylidenenorbornane</synonym> | |
| 75 | <synonym xml:lang="en">D-Camphene</synonym> | |
| 76 | <synonym xml:lang="fr">(1R,4S)-2,2-Diméthyl-3-méthylidènenorbornane</synonym> | |
| 77 | <synonym xml:lang="fr">D-Camphène</synonym> | |
| 78 | <synonym xml:lang="tw">(1R,4S)-2,2-Dimethyl-3-methylidenenorbornane (1R,4S)-2,2-二甲基-3-亞甲基降莰烷</synonym> | |
| 79 | <synonym xml:lang="tw">D-Camphene 莰烯</synonym> | |
| 80 | <authors>Jerome Pansanel</authors> | |
| 81 | <date>2006-11-22</date> | |
| 82 | </entry> | |
| 83 | <entry id="CS_cubane"> | |
| 84 | <name xml:lang="en">Cubane</name> | |
| 85 | <name xml:lang="fr">Cubane</name> | |
| 86 | <name xml:lang="tw">Cubane 立方體烷</name> | |
| 87 | <filename>cubane</filename> | |
| 88 | <authors>Jerome Pansanel</authors> | |
| 89 | <date>2006-11-22</date> | |
| 90 | </entry> | |
| 91 | <entry id="CS_bicyclo_2_2_1_heptane"> | |
| 92 | <name xml:lang="en">Norbornane</name> | |
| 93 | <name xml:lang="fr">Norbornane</name> | |
| 94 | <name xml:lang="tw">Norbornane 降莰烷</name> | |
| 95 | <filename>norbornane</filename> | |
| 96 | <synonym xml:lang="en">Bicyclo[2.2.1]heptane</synonym> | |
| 97 | <synonym xml:lang="fr">Bicyclo[2.2.1]heptane</synonym> | |
| 98 | <synonym xml:lang="tw">Bicyclo[2.2.1]heptane 雙環[2.2.1]庚烷</synonym> | |
| 99 | <authors>Jerome Pansanel</authors> | |
| 100 | <date>2007-12-03</date> | |
| 101 | </entry> | |
| 102 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_bicyclo_2_2_1_heptane"> | |
| 7 | <formula concise=" C 7 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2/t6-,7+"/> | |
| 9 | <name convention="IUPAC">Bicyclo[2.2.1]heptane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.971963" y3="1.078499" z3="0.508534"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.282830" y3="-0.415418" z3="0.740485"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.288296" y3="-1.138574" z3="-0.190349"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.124766" y3="-0.968559" z3="0.403851"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.435567" y3="0.525339" z3="0.171844"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.167416" y3="1.051765" z3="-0.530581"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.232828" y3="-0.167446" z3="-1.389929"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.850851" y3="1.622663" z3="0.120231"/> | |
| 19 | <atom id="a9" elementType="H" x3="0.674482" y3="1.596488" z3="1.436999"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.155441" y3="-0.713894" z3="1.795703"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.326000" y3="-0.661187" z3="0.474618"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.560495" y3="-2.183841" z3="-0.420167"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.161931" y3="-1.246268" z3="1.471694"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.852568" y3="-1.621183" z3="-0.109585"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.642591" y3="1.064201" z3="1.112918"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.327725" y3="0.662432" z3="-0.464187"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.310732" y3="2.004163" z3="-1.070825"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.196516" y3="-0.047815" z3="-1.911012"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.516407" y3="-0.441366" z3="-2.150243"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a3 a4" order="1"/> | |
| 35 | <bond atomRefs2="a4 a5" order="1"/> | |
| 36 | <bond atomRefs2="a1 a6" order="1"/> | |
| 37 | <bond atomRefs2="a6 a5" order="1"/> | |
| 38 | <bond atomRefs2="a6 a7" order="1"/> | |
| 39 | <bond atomRefs2="a7 a3" order="1"/> | |
| 40 | <bond atomRefs2="a1 a8" order="1"/> | |
| 41 | <bond atomRefs2="a1 a9" order="1"/> | |
| 42 | <bond atomRefs2="a2 a10" order="1"/> | |
| 43 | <bond atomRefs2="a2 a11" order="1"/> | |
| 44 | <bond atomRefs2="a3 a12" order="1"/> | |
| 45 | <bond atomRefs2="a4 a13" order="1"/> | |
| 46 | <bond atomRefs2="a4 a14" order="1"/> | |
| 47 | <bond atomRefs2="a5 a15" order="1"/> | |
| 48 | <bond atomRefs2="a5 a16" order="1"/> | |
| 49 | <bond atomRefs2="a6 a17" order="1"/> | |
| 50 | <bond atomRefs2="a7 a18" order="1"/> | |
| 51 | <bond atomRefs2="a7 a19" order="1"/> | |
| 52 | </bondArray> | |
| 53 | <propertyList> | |
| 54 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 55 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">96.1702</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">96.0939004</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:mp" title="Melting point"> | |
| 61 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">86</scalar> | |
| 62 | </property> | |
| 63 | </propertyList> | |
| 64 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_trans-decahydronaphthalene"> | |
| 7 | <formula concise=" C 10 H 18 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10-"/> | |
| 9 | <name convention="IUPAC">trans-Decahydronaphthalene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.482164" y3="0.632247" z3="0.487152"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.505304" y3="-0.534165" z3="-0.486817"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.274527" y3="-1.405670" z3="-0.304289"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.014244" y3="-0.600655" z3="-0.478305"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.038004" y3="0.599905" z3="0.477148"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.218300" y3="1.454851" z3="0.303683"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.286287" y3="1.462125" z3="0.258517"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.477714" y3="0.664987" z3="-0.253259"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.447813" y3="-0.762510" z3="0.257467"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.228106" y3="-1.511084" z3="-0.260928"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.545292" y3="0.257889" z3="1.528346"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.554440" y3="-0.157780" z3="-1.528059"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.288934" y3="-2.243090" z3="-1.028600"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.199440" y3="2.292480" z3="1.027709"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.070992" y3="2.284264" z3="-0.453604"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.420834" y3="1.160580" z3="0.047325"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.371713" y3="-1.295586" z3="-0.038492"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.979998" y3="-2.328218" z3="0.446275"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.543887" y3="1.962909" z3="1.212503"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.485250" y3="0.659313" z3="-1.361748"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.449879" y3="-0.757287" z3="1.365958"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.468881" y3="-2.016399" z3="-1.216894"/> | |
| 33 | <atom id="a23" elementType="H" x3="3.374520" y3="1.270532" z3="0.340486"/> | |
| 34 | <atom id="a24" elementType="H" x3="3.421761" y3="-1.137166" z3="-0.339563"/> | |
| 35 | <atom id="a25" elementType="H" x3="1.296431" y3="-1.874225" z3="0.701031"/> | |
| 36 | <atom id="a26" elementType="H" x3="-0.045565" y3="-0.203098" z3="-1.523277"/> | |
| 37 | <atom id="a27" elementType="H" x3="-0.054382" y3="0.201484" z3="1.522131"/> | |
| 38 | <atom id="a28" elementType="H" x3="1.222438" y3="1.923367" z3="-0.701898"/> | |
| 39 | </atomArray> | |
| 40 | <bondArray> | |
| 41 | <bond atomRefs2="a1 a2" order="1"/> | |
| 42 | <bond atomRefs2="a2 a3" order="1"/> | |
| 43 | <bond atomRefs2="a3 a4" order="1"/> | |
| 44 | <bond atomRefs2="a4 a5" order="1"/> | |
| 45 | <bond atomRefs2="a5 a7" order="1"/> | |
| 46 | <bond atomRefs2="a7 a8" order="1"/> | |
| 47 | <bond atomRefs2="a8 a9" order="1"/> | |
| 48 | <bond atomRefs2="a9 a10" order="1"/> | |
| 49 | <bond atomRefs2="a4 a10" order="1"/> | |
| 50 | <bond atomRefs2="a6 a5" order="1"/> | |
| 51 | <bond atomRefs2="a1 a6" order="1"/> | |
| 52 | <bond atomRefs2="a1 a11" order="1"/> | |
| 53 | <bond atomRefs2="a2 a12" order="1"/> | |
| 54 | <bond atomRefs2="a3 a13" order="1"/> | |
| 55 | <bond atomRefs2="a6 a14" order="1"/> | |
| 56 | <bond atomRefs2="a7 a15" order="1"/> | |
| 57 | <bond atomRefs2="a8 a16" order="1"/> | |
| 58 | <bond atomRefs2="a9 a17" order="1"/> | |
| 59 | <bond atomRefs2="a10 a18" order="1"/> | |
| 60 | <bond atomRefs2="a7 a19" order="1"/> | |
| 61 | <bond atomRefs2="a8 a20" order="1"/> | |
| 62 | <bond atomRefs2="a9 a21" order="1"/> | |
| 63 | <bond atomRefs2="a10 a22" order="1"/> | |
| 64 | <bond atomRefs2="a1 a23" order="1"/> | |
| 65 | <bond atomRefs2="a2 a24" order="1"/> | |
| 66 | <bond atomRefs2="a3 a25" order="1"/> | |
| 67 | <bond atomRefs2="a4 a26" order="1"/> | |
| 68 | <bond atomRefs2="a5 a27" order="1"/> | |
| 69 | <bond atomRefs2="a6 a28" order="1"/> | |
| 70 | </bondArray> | |
| 71 | <propertyList> | |
| 72 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 73 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">138.2499</scalar> | |
| 74 | </property> | |
| 75 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 76 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">138.1408506</scalar> | |
| 77 | </property> | |
| 78 | <property dictRef="cml:mp" title="Melting point"> | |
| 79 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-31</scalar> | |
| 80 | </property> | |
| 81 | <property dictRef="cml:bp" title="Boiling point"> | |
| 82 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">186</scalar> | |
| 83 | </property> | |
| 84 | </propertyList> | |
| 85 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1H-indene"> | |
| 7 | <formula concise=" C 9 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2"/> | |
| 9 | <name convention="IUPAC">1H-Indene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.290391" y3="-0.190417" z3="-0.003089"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.804071" y3="-1.494509" z3="-0.020471"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.432614" y3="-1.750905" z3="-0.023537"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.433351" y3="-0.669589" z3="-0.008791"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.421481" y3="0.902577" z3="0.011806"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.061261" y3="0.655260" z3="0.008829"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.896070" y3="-0.613752" z3="-0.007639"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.099999" y3="1.604790" z3="0.021683"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.287914" y3="0.678285" z3="0.009760"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.371528" y3="-0.017231" z3="-0.001053"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.507952" y3="-2.333159" z3="-0.031918"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.049984" y3="-2.775732" z3="-0.037197"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.807595" y3="1.926097" z3="0.025445"/> | |
| 24 | <atom id="a14" elementType="H" x3="-2.526993" y3="-1.500798" z3="-0.019356"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.097216" y3="2.273114" z3="-0.858641"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.096744" y3="2.250068" z3="0.919048"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.308589" y3="1.055901" z3="0.015120"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="2"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a3 a4" order="2"/> | |
| 33 | <bond atomRefs2="a1 a5" order="1"/> | |
| 34 | <bond atomRefs2="a5 a6" order="2"/> | |
| 35 | <bond atomRefs2="a6 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a7" order="1"/> | |
| 37 | <bond atomRefs2="a6 a8" order="1"/> | |
| 38 | <bond atomRefs2="a8 a9" order="1"/> | |
| 39 | <bond atomRefs2="a9 a7" order="2"/> | |
| 40 | <bond atomRefs2="a1 a10" order="1"/> | |
| 41 | <bond atomRefs2="a2 a11" order="1"/> | |
| 42 | <bond atomRefs2="a3 a12" order="1"/> | |
| 43 | <bond atomRefs2="a5 a13" order="1"/> | |
| 44 | <bond atomRefs2="a7 a14" order="1"/> | |
| 45 | <bond atomRefs2="a8 a15" order="1"/> | |
| 46 | <bond atomRefs2="a8 a16" order="1"/> | |
| 47 | <bond atomRefs2="a9 a17" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">116.1598</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">116.0626003</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:mp" title="Melting point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-2</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:bp" title="Boiling point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">183</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1H-indole"> | |
| 7 | <formula concise=" C 8 H 7 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H"/> | |
| 9 | <name convention="IUPAC">1H-Indole</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.200612" y3="-0.051701" z3="0.019891"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.712860" y3="-1.373841" z3="0.075318"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.360768" y3="-1.643904" z3="0.076671"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.533757" y3="-0.566127" z3="0.021175"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.348104" y3="1.030043" z3="-0.035471"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.029660" y3="0.762154" z3="-0.034429"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.967611" y3="-0.486841" z3="0.006185"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.316468" y3="0.846250" z3="-0.056455"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.283422" y3="0.111055" z3="0.021228"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.432478" y3="-2.197765" z3="0.118001"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.018777" y3="-2.669025" z3="0.119611"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.725323" y3="2.055997" z3="-0.078538"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.643608" y3="-1.337062" z3="0.038929"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.311586" y3="1.289951" z3="-0.084313"/> | |
| 25 | <atom id="a15" elementType="N" x3="-1.141064" y3="1.623248" z3="-0.081901"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.101037" y3="2.607569" z3="-0.125903"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a1 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a6 a4" order="1"/> | |
| 35 | <bond atomRefs2="a4 a7" order="1"/> | |
| 36 | <bond atomRefs2="a8 a7" order="2"/> | |
| 37 | <bond atomRefs2="a1 a9" order="1"/> | |
| 38 | <bond atomRefs2="a2 a10" order="1"/> | |
| 39 | <bond atomRefs2="a3 a11" order="1"/> | |
| 40 | <bond atomRefs2="a5 a12" order="1"/> | |
| 41 | <bond atomRefs2="a7 a13" order="1"/> | |
| 42 | <bond atomRefs2="a8 a14" order="1"/> | |
| 43 | <bond atomRefs2="a6 a15" order="1"/> | |
| 44 | <bond atomRefs2="a15 a8" order="1"/> | |
| 45 | <bond atomRefs2="a15 a16" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">117.1479</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">117.0578492</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">52</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:bp" title="Boiling point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">254</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_10-phenanthroline"> | |
| 7 | <formula concise=" C 12 H 8 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H"/> | |
| 9 | <name convention="IUPAC">1,10-Phenanthroline</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.097840" y3="0.906525" z3="0.366403"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.511418" y3="-0.400531" z3="0.024730"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.561005" y3="-1.348012" z3="-0.270845"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.191522" y3="-0.996960" z3="-0.227354"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.838577" y3="0.322461" z3="0.120088"/> | |
| 16 | <atom id="a6" elementType="N" x3="1.812174" y3="1.253401" z3="0.412067"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.564429" y3="0.689363" z3="0.166808"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.538288" y3="-0.283037" z3="-0.136451"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.139425" y3="-1.615467" z3="-0.485583"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.171179" y3="-1.958251" z3="-0.529239"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.229213" y3="2.299412" z3="0.543891"/> | |
| 22 | <atom id="a12" elementType="C" x3="-3.249453" y3="1.367375" z3="0.249759"/> | |
| 23 | <atom id="a13" elementType="C" x3="-2.904255" y3="0.081051" z3="-0.088919"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.817378" y3="1.696952" z3="0.610320"/> | |
| 25 | <atom id="a15" elementType="H" x3="4.578626" y3="-0.641712" z3="-0.000254"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.846682" y3="-2.371191" z3="-0.539679"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.922705" y3="-2.347055" z3="-0.715557"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.480461" y3="-2.975664" z3="-0.795544"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.453565" y3="3.336591" z3="0.819302"/> | |
| 30 | <atom id="a20" elementType="H" x3="-4.297495" y3="1.679320" z3="0.295136"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.669888" y3="-0.667120" z3="-0.322837"/> | |
| 32 | <atom id="a22" elementType="N" x3="-0.938145" y3="1.972548" z3="0.503756"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="2"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a3 a4" order="2"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a1 a6" order="1"/> | |
| 40 | <bond atomRefs2="a6 a5" order="2"/> | |
| 41 | <bond atomRefs2="a5 a7" order="1"/> | |
| 42 | <bond atomRefs2="a7 a8" order="2"/> | |
| 43 | <bond atomRefs2="a8 a9" order="1"/> | |
| 44 | <bond atomRefs2="a4 a10" order="1"/> | |
| 45 | <bond atomRefs2="a10 a9" order="2"/> | |
| 46 | <bond atomRefs2="a11 a12" order="1"/> | |
| 47 | <bond atomRefs2="a8 a13" order="1"/> | |
| 48 | <bond atomRefs2="a13 a12" order="2"/> | |
| 49 | <bond atomRefs2="a1 a14" order="1"/> | |
| 50 | <bond atomRefs2="a2 a15" order="1"/> | |
| 51 | <bond atomRefs2="a3 a16" order="1"/> | |
| 52 | <bond atomRefs2="a9 a17" order="1"/> | |
| 53 | <bond atomRefs2="a10 a18" order="1"/> | |
| 54 | <bond atomRefs2="a11 a19" order="1"/> | |
| 55 | <bond atomRefs2="a12 a20" order="1"/> | |
| 56 | <bond atomRefs2="a13 a21" order="1"/> | |
| 57 | <bond atomRefs2="a7 a22" order="1"/> | |
| 58 | <bond atomRefs2="a22 a11" order="2"/> | |
| 59 | </bondArray> | |
| 60 | <propertyList> | |
| 61 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.2053</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0687483</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:mp" title="Melting point"> | |
| 68 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">117</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:bp" title="Boiling point"> | |
| 71 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">> 300</scalar> | |
| 72 | </property> | |
| 73 | </propertyList> | |
| 74 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_8-naphthyridine"> | |
| 7 | <formula concise=" C 8 H 6 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H"/> | |
| 9 | <name convention="IUPAC">1,8-Naphthyridine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.421529" y3="0.807194" z3="0.009118"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.357143" y3="-0.614916" z3="0.011506"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.139826" y3="-1.239046" z3="0.007334"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.042385" y3="-0.450507" z3="0.000660"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.089941" y3="0.956674" z3="-0.001407"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.430392" y3="-0.164869" z3="-0.010362"/> | |
| 17 | <atom id="a7" elementType="N" x3="-1.021860" y3="1.791643" z3="-0.007859"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.350796" y3="-1.005034" z3="-0.004042"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.383372" y3="1.334188" z3="0.012356"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.288698" y3="-1.189653" z3="0.016681"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.054757" y3="-2.331318" z3="0.009014"/> | |
| 22 | <atom id="a12" elementType="H" x3="-1.470773" y3="-2.094013" z3="-0.002522"/> | |
| 23 | <atom id="a13" elementType="C" x3="-2.228590" y3="1.244319" z3="-0.012128"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.075495" y3="1.941143" z3="-0.017156"/> | |
| 25 | <atom id="a15" elementType="N" x3="1.337883" y3="1.569803" z3="0.002924"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.452856" y3="-0.555607" z3="-0.014116"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a5 a4" order="1"/> | |
| 33 | <bond atomRefs2="a5 a7" order="1"/> | |
| 34 | <bond atomRefs2="a4 a8" order="1"/> | |
| 35 | <bond atomRefs2="a8 a6" order="2"/> | |
| 36 | <bond atomRefs2="a1 a9" order="1"/> | |
| 37 | <bond atomRefs2="a2 a10" order="1"/> | |
| 38 | <bond atomRefs2="a3 a11" order="1"/> | |
| 39 | <bond atomRefs2="a8 a12" order="1"/> | |
| 40 | <bond atomRefs2="a7 a13" order="2"/> | |
| 41 | <bond atomRefs2="a13 a6" order="1"/> | |
| 42 | <bond atomRefs2="a13 a14" order="1"/> | |
| 43 | <bond atomRefs2="a1 a15" order="1"/> | |
| 44 | <bond atomRefs2="a15 a5" order="2"/> | |
| 45 | <bond atomRefs2="a6 a16" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.1466</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.0530982</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_1-benzofuran-2-yl_ethanone"> | |
| 7 | <formula concise=" C 10 H 8 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H8O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3"/> | |
| 9 | <name convention="IUPAC">1-(1-Benzofuran-2-yl)ethanone</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-2.343434" y3="2.129932" z3="-0.071694"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.957704" y3="2.062769" z3="-0.072993"/> | |
| 13 | <atom id="a3" elementType="C" x3="-3.139476" y3="0.974754" z3="-0.027153"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.581480" y3="-0.293815" z3="0.017863"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.190939" y3="-0.392600" z3="0.017718"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.403830" y3="0.783743" z3="-0.027570"/> | |
| 17 | <atom id="a7" elementType="O" x3="0.944173" y3="0.469107" z3="-0.019669"/> | |
| 18 | <atom id="a8" elementType="C" x3="1.001966" y3="-0.931083" z3="0.031551"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.251144" y3="-1.491437" z3="0.055478"/> | |
| 20 | <atom id="a10" elementType="C" x3="2.327885" y3="-1.590814" z3="0.052241"/> | |
| 21 | <atom id="a11" elementType="C" x3="3.570002" y3="-0.741439" z3="0.017242"/> | |
| 22 | <atom id="a12" elementType="O" x3="2.390714" y3="-2.807356" z3="0.096994"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.832336" y3="3.109611" z3="-0.106343"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.333230" y3="2.960052" z3="-0.107637"/> | |
| 25 | <atom id="a15" elementType="H" x3="-4.229339" y3="1.083798" z3="-0.028193"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.204094" y3="-1.192812" z3="0.052520"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.502493" y3="-2.549580" z3="0.094961"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.366319" y3="0.335460" z3="-0.020011"/> | |
| 29 | <atom id="a19" elementType="H" x3="4.180472" y3="-0.990401" z3="-0.861664"/> | |
| 30 | <atom id="a20" elementType="H" x3="4.187968" y3="-0.927887" z3="0.906359"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a1 a3" order="2"/> | |
| 35 | <bond atomRefs2="a3 a4" order="1"/> | |
| 36 | <bond atomRefs2="a4 a5" order="2"/> | |
| 37 | <bond atomRefs2="a5 a6" order="1"/> | |
| 38 | <bond atomRefs2="a6 a2" order="2"/> | |
| 39 | <bond atomRefs2="a6 a7" order="1"/> | |
| 40 | <bond atomRefs2="a7 a8" order="1"/> | |
| 41 | <bond atomRefs2="a8 a9" order="2"/> | |
| 42 | <bond atomRefs2="a9 a5" order="1"/> | |
| 43 | <bond atomRefs2="a8 a10" order="1"/> | |
| 44 | <bond atomRefs2="a10 a11" order="1"/> | |
| 45 | <bond atomRefs2="a10 a12" order="2"/> | |
| 46 | <bond atomRefs2="a1 a13" order="1"/> | |
| 47 | <bond atomRefs2="a2 a14" order="1"/> | |
| 48 | <bond atomRefs2="a3 a15" order="1"/> | |
| 49 | <bond atomRefs2="a4 a16" order="1"/> | |
| 50 | <bond atomRefs2="a9 a17" order="1"/> | |
| 51 | <bond atomRefs2="a11 a18" order="1"/> | |
| 52 | <bond atomRefs2="a11 a19" order="1"/> | |
| 53 | <bond atomRefs2="a11 a20" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">160.1693</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">160.0524295</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">71</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2H-chromene"> | |
| 7 | <formula concise=" C 9 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2"/> | |
| 9 | <name convention="IUPAC">2H-Chromene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.519847" y3="0.593824" z3="0.010349"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.429596" y3="-0.796160" z3="0.059080"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.189634" y3="-1.420443" z3="0.031614"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.023828" y3="-0.656311" z3="-0.042067"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.375421" y3="1.376644" z3="-0.059962"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.124743" y3="0.744862" z3="-0.081704"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.374962" y3="-0.467293" z3="-0.040262"/> | |
| 18 | <atom id="a8" elementType="O" x3="-0.967470" y3="1.576083" z3="-0.191895"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.298199" y3="-1.258818" z3="-0.087811"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.503349" y3="1.075001" z3="0.028699"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.341533" y3="-1.398875" z3="0.117404"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.118038" y3="-2.513101" z3="0.065613"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.447562" y3="2.469056" z3="-0.100175"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.245500" y3="1.011763" z3="0.075262"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.394356" y3="-0.863757" z3="-0.066278"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.368562" y3="-2.348960" z3="-0.160646"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.891237" y3="1.537881" z3="-0.650592"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.533264" y3="1.338603" z3="1.093371"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="2"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="2"/> | |
| 34 | <bond atomRefs2="a1 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a6" order="2"/> | |
| 36 | <bond atomRefs2="a6 a4" order="1"/> | |
| 37 | <bond atomRefs2="a6 a8" order="1"/> | |
| 38 | <bond atomRefs2="a4 a9" order="1"/> | |
| 39 | <bond atomRefs2="a9 a7" order="2"/> | |
| 40 | <bond atomRefs2="a1 a10" order="1"/> | |
| 41 | <bond atomRefs2="a2 a11" order="1"/> | |
| 42 | <bond atomRefs2="a3 a12" order="1"/> | |
| 43 | <bond atomRefs2="a5 a13" order="1"/> | |
| 44 | <bond atomRefs2="a8 a14" order="1"/> | |
| 45 | <bond atomRefs2="a14 a7" order="1"/> | |
| 46 | <bond atomRefs2="a7 a15" order="1"/> | |
| 47 | <bond atomRefs2="a9 a16" order="1"/> | |
| 48 | <bond atomRefs2="a14 a17" order="1"/> | |
| 49 | <bond atomRefs2="a14 a18" order="1"/> | |
| 50 | </bondArray> | |
| 51 | <propertyList> | |
| 52 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">132.1592</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">132.0575149</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4H-chromene"> | |
| 7 | <formula concise=" C 9 H 8 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7H,5H2"/> | |
| 9 | <name convention="IUPAC">4H-Chromene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.463967" y3="0.751859" z3="0.074538"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.384420" y3="-0.637894" z3="0.038792"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.147246" y3="-1.268966" z3="-0.004808"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.027789" y3="-0.518197" z3="-0.013275"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.309483" y3="1.523696" z3="0.067132"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.067495" y3="0.879172" z3="0.023079"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.476293" y3="-0.211315" z3="-0.061455"/> | |
| 18 | <atom id="a8" elementType="O" x3="-1.038570" y3="1.717206" z3="0.018370"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.359540" y3="-1.189762" z3="-0.060300"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.442705" y3="1.241571" z3="0.108780"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.300675" y3="-1.236801" z3="0.045047"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.086105" y3="-2.362466" z3="-0.032889"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.368898" y3="2.617362" z3="0.095235"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.265677" y3="1.108834" z3="-0.024315"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.493748" y3="-0.610873" z3="-0.094280"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.465310" y3="-1.873841" z3="0.806366"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.424914" y3="-1.829503" z3="-0.964009"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.019154" y3="1.899918" z3="-0.022008"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="2"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="2"/> | |
| 34 | <bond atomRefs2="a1 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a6" order="2"/> | |
| 36 | <bond atomRefs2="a6 a4" order="1"/> | |
| 37 | <bond atomRefs2="a6 a8" order="1"/> | |
| 38 | <bond atomRefs2="a4 a9" order="1"/> | |
| 39 | <bond atomRefs2="a1 a10" order="1"/> | |
| 40 | <bond atomRefs2="a2 a11" order="1"/> | |
| 41 | <bond atomRefs2="a3 a12" order="1"/> | |
| 42 | <bond atomRefs2="a5 a13" order="1"/> | |
| 43 | <bond atomRefs2="a8 a14" order="1"/> | |
| 44 | <bond atomRefs2="a14 a7" order="2"/> | |
| 45 | <bond atomRefs2="a9 a7" order="1"/> | |
| 46 | <bond atomRefs2="a7 a15" order="1"/> | |
| 47 | <bond atomRefs2="a9 a16" order="1"/> | |
| 48 | <bond atomRefs2="a9 a17" order="1"/> | |
| 49 | <bond atomRefs2="a14 a18" order="1"/> | |
| 50 | </bondArray> | |
| 51 | <propertyList> | |
| 52 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">132.1592</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">132.0575149</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_7H-purine"> | |
| 7 | <formula concise=" C 5 H 4 N 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)"/> | |
| 9 | <name convention="IUPAC">7H-Purine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="2.286483" y3="0.325463" z3="-0.115694"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.005495" y3="-1.018331" z3="0.054967"/> | |
| 13 | <atom id="a3" elementType="N" x3="0.768586" y3="-1.527600" z3="0.157588"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.247582" y3="-0.604639" z3="0.080964"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.308443" y3="1.236379" z3="-0.192382"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.023066" y3="0.785553" z3="-0.093689"/> | |
| 17 | <atom id="a7" elementType="N" x3="-1.638662" y3="-0.778633" z3="0.148593"/> | |
| 18 | <atom id="a8" elementType="N" x3="-1.272781" y3="1.433134" z3="-0.129710"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.222603" y3="0.499768" z3="0.014490"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.859125" y3="-1.707212" z3="0.109072"/> | |
| 21 | <atom id="a11" elementType="H" x3="1.593697" y3="2.285942" z3="-0.327936"/> | |
| 22 | <atom id="a12" elementType="H" x3="-3.297704" y3="0.703461" z3="0.026339"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.119433" y3="-1.633285" z3="0.267397"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="2"/> | |
| 27 | <bond atomRefs2="a2 a3" order="1"/> | |
| 28 | <bond atomRefs2="a3 a4" order="2"/> | |
| 29 | <bond atomRefs2="a1 a5" order="1"/> | |
| 30 | <bond atomRefs2="a5 a6" order="2"/> | |
| 31 | <bond atomRefs2="a6 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a7" order="1"/> | |
| 33 | <bond atomRefs2="a6 a8" order="1"/> | |
| 34 | <bond atomRefs2="a8 a9" order="2"/> | |
| 35 | <bond atomRefs2="a9 a7" order="1"/> | |
| 36 | <bond atomRefs2="a2 a10" order="1"/> | |
| 37 | <bond atomRefs2="a5 a11" order="1"/> | |
| 38 | <bond atomRefs2="a9 a12" order="1"/> | |
| 39 | <bond atomRefs2="a7 a13" order="1"/> | |
| 40 | </bondArray> | |
| 41 | <propertyList> | |
| 42 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 43 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">120.1121</scalar> | |
| 44 | </property> | |
| 45 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 46 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">120.0435961</scalar> | |
| 47 | </property> | |
| 48 | <property dictRef="cml:mp" title="Melting point"> | |
| 49 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">216</scalar> | |
| 50 | </property> | |
| 51 | </propertyList> | |
| 52 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_9H-carbazole"> | |
| 7 | <formula concise=" C 12 H 9 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H"/> | |
| 9 | <name convention="IUPAC">9H-Carbazole</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.425680" y3="-0.092662" z3="-0.004431"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.895736" y3="-1.385555" z3="0.018179"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.522299" y3="-1.601792" z3="0.038720"/> | |
| 14 | <atom id="a4" elementType="C" x3="2.603809" y3="1.028656" z3="-0.001491"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.228159" y3="0.816577" z3="0.021659"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.683293" y3="-0.494989" z3="0.035038"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.056556" y3="1.029078" z3="0.020577"/> | |
| 18 | <atom id="a8" elementType="C" x3="-0.762898" y3="-0.360487" z3="0.034381"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.791550" y3="-1.293624" z3="0.037281"/> | |
| 20 | <atom id="a10" elementType="C" x3="-3.101529" y3="-0.827786" z3="0.015544"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.369508" y3="1.491233" z3="-0.003795"/> | |
| 22 | <atom id="a12" elementType="C" x3="-3.383977" y3="0.540674" z3="-0.007488"/> | |
| 23 | <atom id="a13" elementType="H" x3="4.512642" y3="0.039503" z3="-0.023484"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.576428" y3="-2.243169" z3="0.019356"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.105266" y3="-2.613623" z3="0.056695"/> | |
| 26 | <atom id="a16" elementType="H" x3="3.025673" y3="2.038234" z3="-0.017094"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.568334" y3="-2.365027" z3="0.055591"/> | |
| 28 | <atom id="a18" elementType="H" x3="-3.928879" y3="-1.544910" z3="0.016133"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.597888" y3="2.561282" z3="-0.019720"/> | |
| 30 | <atom id="a20" elementType="H" x3="-4.427937" y3="0.870934" z3="-0.027466"/> | |
| 31 | <atom id="a21" elementType="N" x3="0.165312" y3="1.778177" z3="0.118155"/> | |
| 32 | <atom id="a22" elementType="H" x3="0.244760" y3="2.629277" z3="-0.382339"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="2"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a1 a4" order="1"/> | |
| 38 | <bond atomRefs2="a4 a5" order="2"/> | |
| 39 | <bond atomRefs2="a6 a3" order="2"/> | |
| 40 | <bond atomRefs2="a6 a8" order="1"/> | |
| 41 | <bond atomRefs2="a7 a8" order="2"/> | |
| 42 | <bond atomRefs2="a8 a9" order="1"/> | |
| 43 | <bond atomRefs2="a9 a10" order="2"/> | |
| 44 | <bond atomRefs2="a7 a11" order="1"/> | |
| 45 | <bond atomRefs2="a11 a12" order="2"/> | |
| 46 | <bond atomRefs2="a12 a10" order="1"/> | |
| 47 | <bond atomRefs2="a5 a6" order="1"/> | |
| 48 | <bond atomRefs2="a1 a13" order="1"/> | |
| 49 | <bond atomRefs2="a2 a14" order="1"/> | |
| 50 | <bond atomRefs2="a3 a15" order="1"/> | |
| 51 | <bond atomRefs2="a4 a16" order="1"/> | |
| 52 | <bond atomRefs2="a9 a17" order="1"/> | |
| 53 | <bond atomRefs2="a10 a18" order="1"/> | |
| 54 | <bond atomRefs2="a11 a19" order="1"/> | |
| 55 | <bond atomRefs2="a12 a20" order="1"/> | |
| 56 | <bond atomRefs2="a5 a21" order="1"/> | |
| 57 | <bond atomRefs2="a21 a7" order="1"/> | |
| 58 | <bond atomRefs2="a21 a22" order="1"/> | |
| 59 | </bondArray> | |
| 60 | <propertyList> | |
| 61 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">167.2066</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">167.0734993</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:mp" title="Melting point"> | |
| 68 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">247</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:bp" title="Boiling point"> | |
| 71 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">355</scalar> | |
| 72 | </property> | |
| 73 | </propertyList> | |
| 74 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_9H-fluorene"> | |
| 7 | <formula concise=" C 13 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2"/> | |
| 9 | <name convention="IUPAC">9H-Fluorene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.427798" y3="-0.247689" z3="0.004862"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.865374" y3="-1.518956" z3="-0.016438"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.479620" y3="-1.691033" z3="-0.022589"/> | |
| 14 | <atom id="a4" elementType="C" x3="2.623892" y3="0.895333" z3="0.020684"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.251338" y3="0.733421" z3="0.014647"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.679696" y3="-0.561333" z3="-0.006957"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.172292" y3="1.779863" z3="0.028004"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.087435" y3="0.959939" z3="0.012295"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.774765" y3="-0.420485" z3="-0.008443"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.776442" y3="-1.375755" z3="-0.025890"/> | |
| 21 | <atom id="a11" elementType="C" x3="-3.103463" y3="-0.940974" z3="-0.022476"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.403447" y3="1.382188" z3="0.015600"/> | |
| 23 | <atom id="a13" elementType="C" x3="-3.411612" y3="0.414579" z3="-0.002049"/> | |
| 24 | <atom id="a14" elementType="H" x3="4.517262" y3="-0.137684" z3="0.009328"/> | |
| 25 | <atom id="a15" elementType="H" x3="3.516345" y3="-2.399367" z3="-0.028581"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.034606" y3="-2.691022" z3="-0.039321"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.071546" y3="1.893601" z3="0.037427"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.237902" y3="2.447670" z3="-0.850576"/> | |
| 29 | <atom id="a19" elementType="H" x3="0.233510" y3="2.420920" z3="0.926608"/> | |
| 30 | <atom id="a20" elementType="H" x3="-1.531582" y3="-2.442579" z3="-0.041928"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.911390" y3="-1.679908" z3="-0.036113"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.651276" y3="2.447781" z3="0.031647"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.459767" y3="0.731491" z3="0.000260"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="2"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a1 a4" order="1"/> | |
| 39 | <bond atomRefs2="a4 a5" order="2"/> | |
| 40 | <bond atomRefs2="a6 a3" order="2"/> | |
| 41 | <bond atomRefs2="a5 a7" order="1"/> | |
| 42 | <bond atomRefs2="a7 a8" order="1"/> | |
| 43 | <bond atomRefs2="a6 a9" order="1"/> | |
| 44 | <bond atomRefs2="a8 a9" order="2"/> | |
| 45 | <bond atomRefs2="a9 a10" order="1"/> | |
| 46 | <bond atomRefs2="a10 a11" order="2"/> | |
| 47 | <bond atomRefs2="a8 a12" order="1"/> | |
| 48 | <bond atomRefs2="a12 a13" order="2"/> | |
| 49 | <bond atomRefs2="a13 a11" order="1"/> | |
| 50 | <bond atomRefs2="a5 a6" order="1"/> | |
| 51 | <bond atomRefs2="a1 a14" order="1"/> | |
| 52 | <bond atomRefs2="a2 a15" order="1"/> | |
| 53 | <bond atomRefs2="a3 a16" order="1"/> | |
| 54 | <bond atomRefs2="a4 a17" order="1"/> | |
| 55 | <bond atomRefs2="a7 a18" order="1"/> | |
| 56 | <bond atomRefs2="a7 a19" order="1"/> | |
| 57 | <bond atomRefs2="a10 a20" order="1"/> | |
| 58 | <bond atomRefs2="a11 a21" order="1"/> | |
| 59 | <bond atomRefs2="a12 a22" order="1"/> | |
| 60 | <bond atomRefs2="a13 a23" order="1"/> | |
| 61 | </bondArray> | |
| 62 | <propertyList> | |
| 63 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">166.2185</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">166.0782503</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:mp" title="Melting point"> | |
| 70 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">116</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:bp" title="Boiling point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">294</scalar> | |
| 74 | </property> | |
| 75 | </propertyList> | |
| 76 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_9H-xanthene"> | |
| 7 | <formula concise=" C 13 H 10 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2"/> | |
| 9 | <name convention="IUPAC">9H-Xanthene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.603270" y3="0.830852" z3="0.060516"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.635880" y3="-0.560756" z3="0.003855"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.453405" y3="-1.287547" z3="-0.034497"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.219966" y3="-0.634296" z3="-0.016943"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.390816" y3="1.505587" z3="0.079237"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.201678" y3="0.763790" z3="0.040129"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.044042" y3="-1.421777" z3="-0.058834"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.256865" y3="-0.556862" z3="-0.031993"/> | |
| 19 | <atom id="a9" elementType="O" x3="0.047248" y3="1.524634" z3="0.062822"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.152048" y3="0.837387" z3="0.025883"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.528325" y3="-1.131906" z3="-0.064795"/> | |
| 22 | <atom id="a12" elementType="C" x3="-3.663555" y3="-0.332746" z3="-0.040447"/> | |
| 23 | <atom id="a13" elementType="C" x3="-3.544848" y3="1.054103" z3="0.017186"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.292973" y3="1.651991" z3="0.050914"/> | |
| 25 | <atom id="a15" elementType="H" x3="4.539816" y3="1.397495" z3="0.090500"/> | |
| 26 | <atom id="a16" elementType="H" x3="4.597535" y3="-1.083696" z3="-0.010394"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.479955" y3="-2.382015" z3="-0.079039"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.362749" y3="2.600150" z3="0.123797"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.071279" y3="-2.125871" z3="0.798208"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.622587" y3="-2.222580" z3="-0.110115"/> | |
| 31 | <atom id="a21" elementType="H" x3="-4.655843" y3="-0.794395" z3="-0.066624"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.444550" y3="1.677983" z3="0.036090"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.197180" y3="2.742677" z3="0.096258"/> | |
| 34 | <atom id="a24" elementType="H" x3="-0.058225" y3="-2.052201" z3="-0.971711"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="2"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="2"/> | |
| 40 | <bond atomRefs2="a5 a6" order="2"/> | |
| 41 | <bond atomRefs2="a6 a4" order="1"/> | |
| 42 | <bond atomRefs2="a4 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="1"/> | |
| 44 | <bond atomRefs2="a6 a9" order="1"/> | |
| 45 | <bond atomRefs2="a9 a10" order="1"/> | |
| 46 | <bond atomRefs2="a10 a8" order="2"/> | |
| 47 | <bond atomRefs2="a8 a11" order="1"/> | |
| 48 | <bond atomRefs2="a11 a12" order="2"/> | |
| 49 | <bond atomRefs2="a12 a13" order="1"/> | |
| 50 | <bond atomRefs2="a10 a14" order="1"/> | |
| 51 | <bond atomRefs2="a14 a13" order="2"/> | |
| 52 | <bond atomRefs2="a1 a5" order="1"/> | |
| 53 | <bond atomRefs2="a1 a15" order="1"/> | |
| 54 | <bond atomRefs2="a2 a16" order="1"/> | |
| 55 | <bond atomRefs2="a3 a17" order="1"/> | |
| 56 | <bond atomRefs2="a5 a18" order="1"/> | |
| 57 | <bond atomRefs2="a7 a19" order="1"/> | |
| 58 | <bond atomRefs2="a11 a20" order="1"/> | |
| 59 | <bond atomRefs2="a12 a21" order="1"/> | |
| 60 | <bond atomRefs2="a13 a22" order="1"/> | |
| 61 | <bond atomRefs2="a14 a23" order="1"/> | |
| 62 | <bond atomRefs2="a7 a24" order="1"/> | |
| 63 | </bondArray> | |
| 64 | <propertyList> | |
| 65 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">182.2179</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">182.0731649</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:mp" title="Melting point"> | |
| 72 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">100</scalar> | |
| 73 | </property> | |
| 74 | <property dictRef="cml:bp" title="Boiling point"> | |
| 75 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">311</scalar> | |
| 76 | </property> | |
| 77 | </propertyList> | |
| 78 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "polycyclic_aromatics") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-hydroxy-3-1R-3-oxo-1-phenylbutyl_chromen-4-one"> | |
| 7 | <formula concise=" C 19 H 16 O 4 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3/t15-/m1/s1"/> | |
| 9 | <name convention="IUPAC">2-Hydroxy-3-[(1R)-3-oxo-1-phenylbutyl]chromen-4-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.777314" y3="0.873477" z3="1.091857"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.443870" y3="-0.095928" z3="0.192961"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.525284" y3="-0.682837" z3="-0.621422"/> | |
| 14 | <atom id="a4" elementType="C" x3="-2.877856" y3="-0.125978" z3="-0.361324"/> | |
| 15 | <atom id="a5" elementType="O" x3="-2.010173" y3="1.385639" z3="1.353756"/> | |
| 16 | <atom id="a6" elementType="C" x3="-3.054648" y3="0.870671" z3="0.607243"/> | |
| 17 | <atom id="a7" elementType="C" x3="-4.314348" y3="1.419149" z3="0.885407"/> | |
| 18 | <atom id="a8" elementType="C" x3="-5.408856" y3="0.954862" z3="0.172020"/> | |
| 19 | <atom id="a9" elementType="C" x3="-5.253893" y3="-0.035847" z3="-0.798389"/> | |
| 20 | <atom id="a10" elementType="C" x3="-4.002865" y3="-0.572952" z3="-1.063873"/> | |
| 21 | <atom id="a11" elementType="O" x3="-1.338911" y3="-1.562962" z3="-1.448783"/> | |
| 22 | <atom id="a12" elementType="O" x3="-0.042352" y3="1.576753" z3="1.967349"/> | |
| 23 | <atom id="a13" elementType="C" x3="0.959953" y3="-0.601140" z3="0.004720"/> | |
| 24 | <atom id="a14" elementType="H" x3="-4.428862" y3="2.197519" z3="1.648822"/> | |
| 25 | <atom id="a15" elementType="H" x3="-6.402583" y3="1.370052" z3="0.372564"/> | |
| 26 | <atom id="a16" elementType="H" x3="-6.127893" y3="-0.391647" z3="-1.354247"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.884509" y3="-1.352729" z3="-1.827014"/> | |
| 28 | <atom id="a18" elementType="C" x3="1.348224" y3="-1.517329" z3="1.173553"/> | |
| 29 | <atom id="a19" elementType="C" x3="2.334974" y3="-2.595418" z3="0.757991"/> | |
| 30 | <atom id="a20" elementType="C" x3="1.889230" y3="-3.514973" z3="-0.343994"/> | |
| 31 | <atom id="a21" elementType="O" x3="3.412113" y3="-2.711616" z3="1.311561"/> | |
| 32 | <atom id="a22" elementType="C" x3="1.928986" y3="0.528839" z3="-0.241390"/> | |
| 33 | <atom id="a23" elementType="C" x3="1.838366" y3="1.230610" z3="-1.447669"/> | |
| 34 | <atom id="a24" elementType="C" x3="2.718154" y3="2.269788" z3="-1.723001"/> | |
| 35 | <atom id="a25" elementType="C" x3="3.701337" y3="2.617215" z3="-0.801299"/> | |
| 36 | <atom id="a26" elementType="C" x3="3.802739" y3="1.918927" z3="0.396117"/> | |
| 37 | <atom id="a27" elementType="C" x3="2.920383" y3="0.880953" z3="0.676148"/> | |
| 38 | <atom id="a28" elementType="H" x3="0.880665" y3="1.403869" z3="1.796465"/> | |
| 39 | <atom id="a29" elementType="H" x3="0.446246" y3="-2.024520" z3="1.568954"/> | |
| 40 | <atom id="a30" elementType="H" x3="1.761722" y3="-0.917472" z3="2.015583"/> | |
| 41 | <atom id="a31" elementType="H" x3="2.709327" y3="-4.114214" z3="-0.758078"/> | |
| 42 | <atom id="a32" elementType="H" x3="1.438996" y3="-2.931784" z3="-1.165422"/> | |
| 43 | <atom id="a33" elementType="H" x3="1.122349" y3="-4.206528" z3="0.028617"/> | |
| 44 | <atom id="a34" elementType="H" x3="1.068585" y3="0.954471" z3="-2.178172"/> | |
| 45 | <atom id="a35" elementType="H" x3="2.638877" y3="2.813604" z3="-2.670239"/> | |
| 46 | <atom id="a36" elementType="H" x3="4.395712" y3="3.434660" z3="-1.021437"/> | |
| 47 | <atom id="a37" elementType="H" x3="4.581337" y3="2.179998" z3="1.120718"/> | |
| 48 | <atom id="a38" elementType="H" x3="3.019229" y3="0.308487" z3="1.613080"/> | |
| 49 | <atom id="a39" elementType="H" x3="0.976712" y3="-1.233671" z3="-0.929732"/> | |
| 50 | </atomArray> | |
| 51 | <bondArray> | |
| 52 | <bond atomRefs2="a1 a2" order="2"/> | |
| 53 | <bond atomRefs2="a2 a3" order="1"/> | |
| 54 | <bond atomRefs2="a3 a4" order="1"/> | |
| 55 | <bond atomRefs2="a1 a5" order="1"/> | |
| 56 | <bond atomRefs2="a5 a6" order="1"/> | |
| 57 | <bond atomRefs2="a6 a4" order="1"/> | |
| 58 | <bond atomRefs2="a6 a7" order="2"/> | |
| 59 | <bond atomRefs2="a7 a8" order="1"/> | |
| 60 | <bond atomRefs2="a8 a9" order="2"/> | |
| 61 | <bond atomRefs2="a4 a10" order="2"/> | |
| 62 | <bond atomRefs2="a10 a9" order="1"/> | |
| 63 | <bond atomRefs2="a3 a11" order="2"/> | |
| 64 | <bond atomRefs2="a1 a12" order="1"/> | |
| 65 | <bond atomRefs2="a2 a13" order="1"/> | |
| 66 | <bond atomRefs2="a7 a14" order="1"/> | |
| 67 | <bond atomRefs2="a8 a15" order="1"/> | |
| 68 | <bond atomRefs2="a9 a16" order="1"/> | |
| 69 | <bond atomRefs2="a10 a17" order="1"/> | |
| 70 | <bond atomRefs2="a13 a18" order="1"/> | |
| 71 | <bond atomRefs2="a18 a19" order="1"/> | |
| 72 | <bond atomRefs2="a19 a20" order="1"/> | |
| 73 | <bond atomRefs2="a19 a21" order="2"/> | |
| 74 | <bond atomRefs2="a13 a22" order="1"/> | |
| 75 | <bond atomRefs2="a22 a23" order="1"/> | |
| 76 | <bond atomRefs2="a23 a24" order="2"/> | |
| 77 | <bond atomRefs2="a24 a25" order="1"/> | |
| 78 | <bond atomRefs2="a25 a26" order="2"/> | |
| 79 | <bond atomRefs2="a26 a27" order="1"/> | |
| 80 | <bond atomRefs2="a27 a22" order="2"/> | |
| 81 | <bond atomRefs2="a12 a28" order="1"/> | |
| 82 | <bond atomRefs2="a18 a29" order="1"/> | |
| 83 | <bond atomRefs2="a18 a30" order="1"/> | |
| 84 | <bond atomRefs2="a20 a31" order="1"/> | |
| 85 | <bond atomRefs2="a20 a32" order="1"/> | |
| 86 | <bond atomRefs2="a20 a33" order="1"/> | |
| 87 | <bond atomRefs2="a23 a34" order="1"/> | |
| 88 | <bond atomRefs2="a24 a35" order="1"/> | |
| 89 | <bond atomRefs2="a25 a36" order="1"/> | |
| 90 | <bond atomRefs2="a26 a37" order="1"/> | |
| 91 | <bond atomRefs2="a27 a38" order="1"/> | |
| 92 | <bond atomRefs2="a13 a39" order="1"/> | |
| 93 | </bondArray> | |
| 94 | <propertyList> | |
| 95 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 96 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">308.3279</scalar> | |
| 97 | </property> | |
| 98 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 99 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">308.1048590</scalar> | |
| 100 | </property> | |
| 101 | </propertyList> | |
| 102 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-2-hydroxyethylisoindole-1_3-dione"> | |
| 7 | <formula concise=" C 10 H 9 N 1 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H9NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-4,12H,5-6H2"/> | |
| 9 | <name convention="IUPAC">2-(2-Hydroxyethyl)isoindole-1,3-dione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.562881" y3="0.702964" z3="0.236578"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.594969" y3="-0.673150" z3="0.064522"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.423957" y3="-1.396141" z3="-0.204397"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.238912" y3="-0.696156" z3="-0.290831"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.206299" y3="0.704419" z3="-0.116299"/> | |
| 16 | <atom id="a6" elementType="C" x3="2.358390" y3="1.415371" z3="0.146732"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.199489" y3="1.176558" z3="-0.270313"/> | |
| 18 | <atom id="a8" elementType="N" x3="-0.984948" y3="0.005717" z3="-0.627271"/> | |
| 19 | <atom id="a9" elementType="C" x3="-0.144611" y3="-1.181370" z3="-0.563818"/> | |
| 20 | <atom id="a10" elementType="O" x3="-0.668193" y3="2.289161" z3="-0.165157"/> | |
| 21 | <atom id="a11" elementType="O" x3="-0.558849" y3="-2.305846" z3="-0.737678"/> | |
| 22 | <atom id="a12" elementType="H" x3="4.490929" y3="1.246630" z3="0.446068"/> | |
| 23 | <atom id="a13" elementType="H" x3="4.548090" y3="-1.208644" z3="0.138790"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.449578" y3="-2.482824" z3="-0.341537"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.333485" y3="2.502356" z3="0.281171"/> | |
| 26 | <atom id="a16" elementType="C" x3="-2.456195" y3="-0.027808" z3="-0.597734"/> | |
| 27 | <atom id="a17" elementType="C" x3="-3.029468" y3="-0.158300" z3="0.824676"/> | |
| 28 | <atom id="a18" elementType="O" x3="-4.429395" y3="-0.138467" z3="0.825348"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.787241" y3="-0.873855" z3="-1.232471"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.817936" y3="0.901049" z3="-1.083946"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.630284" y3="0.628359" z3="1.494842"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.797493" y3="-1.138844" z3="1.276627"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.703389" y3="0.708822" z3="0.496098"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="2"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a3 a4" order="2"/> | |
| 39 | <bond atomRefs2="a4 a5" order="1"/> | |
| 40 | <bond atomRefs2="a5 a6" order="2"/> | |
| 41 | <bond atomRefs2="a6 a1" order="1"/> | |
| 42 | <bond atomRefs2="a5 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="1"/> | |
| 44 | <bond atomRefs2="a8 a9" order="1"/> | |
| 45 | <bond atomRefs2="a9 a4" order="1"/> | |
| 46 | <bond atomRefs2="a7 a10" order="2"/> | |
| 47 | <bond atomRefs2="a9 a11" order="2"/> | |
| 48 | <bond atomRefs2="a1 a12" order="1"/> | |
| 49 | <bond atomRefs2="a2 a13" order="1"/> | |
| 50 | <bond atomRefs2="a3 a14" order="1"/> | |
| 51 | <bond atomRefs2="a6 a15" order="1"/> | |
| 52 | <bond atomRefs2="a8 a16" order="1"/> | |
| 53 | <bond atomRefs2="a16 a17" order="1"/> | |
| 54 | <bond atomRefs2="a17 a18" order="1"/> | |
| 55 | <bond atomRefs2="a16 a19" order="1"/> | |
| 56 | <bond atomRefs2="a16 a20" order="1"/> | |
| 57 | <bond atomRefs2="a17 a21" order="1"/> | |
| 58 | <bond atomRefs2="a17 a22" order="1"/> | |
| 59 | <bond atomRefs2="a18 a23" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">191.1834</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">191.0582432</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:mp" title="Melting point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">129</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_acenaphthene"> | |
| 7 | <formula concise=" C 12 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2"/> | |
| 9 | <name convention="IUPAC">Acenaphthene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.036393" y3="1.255795" z3="-0.102020"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.750296" y3="0.025754" z3="-0.076382"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.122117" y3="-1.194315" z3="-0.014569"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.702027" y3="-1.261519" z3="0.026785"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.025056" y3="-0.044832" z3="0.001110"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.670782" y3="1.217784" z3="-0.063121"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.389192" y3="0.073618" z3="0.036125"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.142344" y3="-1.064994" z3="0.098638"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.473569" y3="-2.320200" z3="0.125328"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.104896" y3="-2.431117" z3="0.091292"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.381563" y3="2.284354" z3="-0.073699"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.740576" y3="1.529483" z3="-0.007427"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.584603" y3="2.201108" z3="-0.151998"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.844507" y3="0.068178" z3="-0.107793"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.699127" y3="-2.124708" z3="0.003747"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.235271" y3="-1.030975" z3="0.128199"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.087282" y3="-3.226214" z3="0.174974"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.381222" y3="-3.412036" z3="0.112875"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.306399" y3="2.904530" z3="-0.984970"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.256855" y3="2.971297" z3="0.782591"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.373992" y3="1.756929" z3="-0.883633"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.324192" y3="1.822080" z3="0.883948"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="1"/> | |
| 36 | <bond atomRefs2="a2 a3" order="2"/> | |
| 37 | <bond atomRefs2="a4 a5" order="2"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a6 a1" order="2"/> | |
| 40 | <bond atomRefs2="a5 a7" order="1"/> | |
| 41 | <bond atomRefs2="a7 a8" order="2"/> | |
| 42 | <bond atomRefs2="a8 a9" order="1"/> | |
| 43 | <bond atomRefs2="a9 a10" order="2"/> | |
| 44 | <bond atomRefs2="a10 a4" order="1"/> | |
| 45 | <bond atomRefs2="a6 a11" order="1"/> | |
| 46 | <bond atomRefs2="a11 a12" order="1"/> | |
| 47 | <bond atomRefs2="a12 a7" order="1"/> | |
| 48 | <bond atomRefs2="a3 a4" order="1"/> | |
| 49 | <bond atomRefs2="a1 a13" order="1"/> | |
| 50 | <bond atomRefs2="a2 a14" order="1"/> | |
| 51 | <bond atomRefs2="a3 a15" order="1"/> | |
| 52 | <bond atomRefs2="a8 a16" order="1"/> | |
| 53 | <bond atomRefs2="a9 a17" order="1"/> | |
| 54 | <bond atomRefs2="a10 a18" order="1"/> | |
| 55 | <bond atomRefs2="a11 a19" order="1"/> | |
| 56 | <bond atomRefs2="a11 a20" order="1"/> | |
| 57 | <bond atomRefs2="a12 a21" order="1"/> | |
| 58 | <bond atomRefs2="a12 a22" order="1"/> | |
| 59 | </bondArray> | |
| 60 | <propertyList> | |
| 61 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 62 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">154.2078</scalar> | |
| 63 | </property> | |
| 64 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">154.0782503</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:mp" title="Melting point"> | |
| 68 | <scalar dataType="xsd:double" errorValue="3.0" dictRef="cml:mp" units="units:celsius">93</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:bp" title="Boiling point"> | |
| 71 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">279</scalar> | |
| 72 | </property> | |
| 73 | </propertyList> | |
| 74 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_acenaphthene-1_2-dione"> | |
| 7 | <formula concise=" C 12 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H"/> | |
| 9 | <name convention="IUPAC">Acenaphthene-1,2-dione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.933813" y3="1.453827" z3="-0.137493"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.644434" y3="0.231609" z3="0.019506"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.008488" y3="-0.978910" z3="0.150833"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.587419" y3="-1.045456" z3="0.133588"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.090656" y3="0.161462" z3="-0.020872"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.567221" y3="1.415596" z3="-0.157408"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.509372" y3="0.261613" z3="-0.057392"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.258441" y3="-0.875711" z3="0.064040"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.584430" y3="-2.118262" z3="0.222465"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.214474" y3="-2.214115" z3="0.257476"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.486354" y3="2.459157" z3="-0.299511"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.850992" y3="1.700901" z3="-0.233364"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.481701" y3="2.396884" z3="-0.239092"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.739510" y3="0.271726" z3="0.034554"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.581292" y3="-1.905317" z3="0.270029"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.353122" y3="-0.845235" z3="0.041536"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.192706" y3="-3.024683" z3="0.319074"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.278253" y3="-3.185053" z3="0.380395"/> | |
| 29 | <atom id="a19" elementType="O" x3="-0.332526" y3="3.646986" z3="-0.438005"/> | |
| 30 | <atom id="a20" elementType="O" x3="-2.949059" y3="2.192979" z3="-0.310360"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="2"/> | |
| 36 | <bond atomRefs2="a5 a6" order="1"/> | |
| 37 | <bond atomRefs2="a6 a1" order="2"/> | |
| 38 | <bond atomRefs2="a5 a7" order="1"/> | |
| 39 | <bond atomRefs2="a7 a8" order="2"/> | |
| 40 | <bond atomRefs2="a8 a9" order="1"/> | |
| 41 | <bond atomRefs2="a9 a10" order="2"/> | |
| 42 | <bond atomRefs2="a10 a4" order="1"/> | |
| 43 | <bond atomRefs2="a6 a11" order="1"/> | |
| 44 | <bond atomRefs2="a11 a12" order="1"/> | |
| 45 | <bond atomRefs2="a12 a7" order="1"/> | |
| 46 | <bond atomRefs2="a3 a4" order="1"/> | |
| 47 | <bond atomRefs2="a1 a13" order="1"/> | |
| 48 | <bond atomRefs2="a2 a14" order="1"/> | |
| 49 | <bond atomRefs2="a3 a15" order="1"/> | |
| 50 | <bond atomRefs2="a8 a16" order="1"/> | |
| 51 | <bond atomRefs2="a9 a17" order="1"/> | |
| 52 | <bond atomRefs2="a10 a18" order="1"/> | |
| 53 | <bond atomRefs2="a11 a19" order="2"/> | |
| 54 | <bond atomRefs2="a12 a20" order="2"/> | |
| 55 | </bondArray> | |
| 56 | <propertyList> | |
| 57 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">182.1748</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">182.0367794</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:mp" title="Melting point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="3.0" dictRef="cml:mp" units="units:celsius">259</scalar> | |
| 65 | </property> | |
| 66 | </propertyList> | |
| 67 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_acenaphthylene"> | |
| 7 | <formula concise=" C 12 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H"/> | |
| 9 | <name convention="IUPAC">Acenaphthylene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.911334" y3="1.477538" z3="-0.074648"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.623320" y3="0.247953" z3="-0.173604"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.004607" y3="-0.980246" z3="-0.179199"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.586744" y3="-1.063398" z3="-0.083381"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.081428" y3="0.147638" z3="0.011735"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.548099" y3="1.428923" z3="0.018897"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.497747" y3="0.292497" z3="0.116411"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.262477" y3="-0.840887" z3="0.124408"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.602019" y3="-2.099063" z3="0.028026"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.236164" y3="-2.224884" z3="-0.072284"/> | |
| 21 | <atom id="a11" elementType="C" x3="-0.549648" y3="2.405012" z3="0.134707"/> | |
| 22 | <atom id="a12" elementType="C" x3="-1.739556" y3="1.744060" z3="0.191398"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.458635" y3="2.424946" z3="-0.075224"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.715349" y3="0.297395" z3="-0.248231"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.588698" y3="-1.903255" z3="-0.256942"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.353194" y3="-0.803255" z3="0.201923"/> | |
| 27 | <atom id="a17" elementType="H" x3="-2.223452" y3="-3.001421" z3="0.035283"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.233034" y3="-3.211695" z3="-0.144483"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.391908" y3="3.481106" z3="0.166874"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.732225" y3="2.181037" z3="0.278334"/> | |
| 31 | </atomArray> | |
| 32 | <bondArray> | |
| 33 | <bond atomRefs2="a1 a2" order="1"/> | |
| 34 | <bond atomRefs2="a2 a3" order="2"/> | |
| 35 | <bond atomRefs2="a4 a5" order="2"/> | |
| 36 | <bond atomRefs2="a5 a6" order="1"/> | |
| 37 | <bond atomRefs2="a6 a1" order="2"/> | |
| 38 | <bond atomRefs2="a5 a7" order="1"/> | |
| 39 | <bond atomRefs2="a7 a8" order="2"/> | |
| 40 | <bond atomRefs2="a8 a9" order="1"/> | |
| 41 | <bond atomRefs2="a9 a10" order="2"/> | |
| 42 | <bond atomRefs2="a10 a4" order="1"/> | |
| 43 | <bond atomRefs2="a6 a11" order="1"/> | |
| 44 | <bond atomRefs2="a11 a12" order="2"/> | |
| 45 | <bond atomRefs2="a12 a7" order="1"/> | |
| 46 | <bond atomRefs2="a3 a4" order="1"/> | |
| 47 | <bond atomRefs2="a1 a13" order="1"/> | |
| 48 | <bond atomRefs2="a2 a14" order="1"/> | |
| 49 | <bond atomRefs2="a3 a15" order="1"/> | |
| 50 | <bond atomRefs2="a8 a16" order="1"/> | |
| 51 | <bond atomRefs2="a9 a17" order="1"/> | |
| 52 | <bond atomRefs2="a10 a18" order="1"/> | |
| 53 | <bond atomRefs2="a11 a19" order="1"/> | |
| 54 | <bond atomRefs2="a12 a20" order="1"/> | |
| 55 | </bondArray> | |
| 56 | <propertyList> | |
| 57 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 58 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">152.1919</scalar> | |
| 59 | </property> | |
| 60 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">152.0626003</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:mp" title="Melting point"> | |
| 64 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">90</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:bp" title="Boiling point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">280</scalar> | |
| 68 | </property> | |
| 69 | </propertyList> | |
| 70 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_acridine"> | |
| 7 | <formula concise=" C 13 H 9 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H"/> | |
| 9 | <name convention="IUPAC">Acridine</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.621503" y3="0.721694" z3="-0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.605303" y3="-0.704304" z3="0.000000"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.429019" y3="-1.386952" z3="-0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.183810" y3="-0.681028" z3="-0.000000"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.463236" y3="1.434624" z3="-0.000000"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.202115" y3="0.744554" z3="-0.000000"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.046398" y3="-1.342501" z3="-0.000000"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.228034" y3="-0.597604" z3="-0.000000"/> | |
| 19 | <atom id="a9" elementType="N" x3="0.050767" y3="1.468399" z3="-0.000000"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.147811" y3="0.825838" z3="-0.000000"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.518954" y3="-1.215860" z3="-0.000000"/> | |
| 22 | <atom id="a12" elementType="C" x3="-3.645336" y3="-0.453618" z3="-0.000000"/> | |
| 23 | <atom id="a13" elementType="C" x3="-3.562971" y3="0.970082" z3="-0.000000"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.358273" y3="1.601423" z3="0.000000"/> | |
| 25 | <atom id="a15" elementType="H" x3="4.590359" y3="1.232470" z3="-0.000000"/> | |
| 26 | <atom id="a16" elementType="H" x3="4.561131" y3="-1.238649" z3="-0.000000"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.407363" y3="-2.482541" z3="-0.000000"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.469406" y3="2.531108" z3="-0.000000"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.084330" y3="-2.438565" z3="0.000000"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.573047" y3="-2.310318" z3="-0.000000"/> | |
| 31 | <atom id="a21" elementType="H" x3="-4.635896" y3="-0.920392" z3="-0.000000"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.494304" y3="1.546424" z3="-0.000000"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.288656" y3="2.695715" z3="-0.000000"/> | |
| 34 | </atomArray> | |
| 35 | <bondArray> | |
| 36 | <bond atomRefs2="a1 a2" order="2"/> | |
| 37 | <bond atomRefs2="a2 a3" order="1"/> | |
| 38 | <bond atomRefs2="a3 a4" order="2"/> | |
| 39 | <bond atomRefs2="a5 a6" order="2"/> | |
| 40 | <bond atomRefs2="a6 a4" order="1"/> | |
| 41 | <bond atomRefs2="a4 a7" order="1"/> | |
| 42 | <bond atomRefs2="a7 a8" order="2"/> | |
| 43 | <bond atomRefs2="a6 a9" order="1"/> | |
| 44 | <bond atomRefs2="a9 a10" order="2"/> | |
| 45 | <bond atomRefs2="a10 a8" order="1"/> | |
| 46 | <bond atomRefs2="a8 a11" order="1"/> | |
| 47 | <bond atomRefs2="a11 a12" order="2"/> | |
| 48 | <bond atomRefs2="a12 a13" order="1"/> | |
| 49 | <bond atomRefs2="a10 a14" order="1"/> | |
| 50 | <bond atomRefs2="a14 a13" order="2"/> | |
| 51 | <bond atomRefs2="a1 a5" order="1"/> | |
| 52 | <bond atomRefs2="a1 a15" order="1"/> | |
| 53 | <bond atomRefs2="a2 a16" order="1"/> | |
| 54 | <bond atomRefs2="a3 a17" order="1"/> | |
| 55 | <bond atomRefs2="a5 a18" order="1"/> | |
| 56 | <bond atomRefs2="a7 a19" order="1"/> | |
| 57 | <bond atomRefs2="a11 a20" order="1"/> | |
| 58 | <bond atomRefs2="a12 a21" order="1"/> | |
| 59 | <bond atomRefs2="a13 a22" order="1"/> | |
| 60 | <bond atomRefs2="a14 a23" order="1"/> | |
| 61 | </bondArray> | |
| 62 | <propertyList> | |
| 63 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">179.2173</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 67 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">179.0734993</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:mp" title="Melting point"> | |
| 70 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">111</scalar> | |
| 71 | </property> | |
| 72 | <property dictRef="cml:bp" title="Boiling point"> | |
| 73 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">345</scalar> | |
| 74 | </property> | |
| 75 | </propertyList> | |
| 76 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_anthracene"> | |
| 7 | <formula concise=" C 14 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H"/> | |
| 9 | <name convention="IUPAC">Anthracene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.660940" y3="0.584780" z3="-0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.610987" y3="-0.839654" z3="-0.000000"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.416498" y3="-1.489466" z3="0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.187042" y3="-0.752752" z3="-0.000000"/> | |
| 15 | <atom id="a5" elementType="C" x3="2.514848" y3="1.316646" z3="-0.000000"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.236850" y3="0.667870" z3="-0.000000"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.049134" y3="-1.403185" z3="-0.000000"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.236882" y3="-0.667750" z3="-0.000000"/> | |
| 19 | <atom id="a9" elementType="C" x3="0.049201" y3="1.403288" z3="-0.000000"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.187119" y3="0.752833" z3="-0.000000"/> | |
| 21 | <atom id="a11" elementType="C" x3="-2.514747" y3="-1.316638" z3="0.000000"/> | |
| 22 | <atom id="a12" elementType="C" x3="-3.660904" y3="-0.584815" z3="-0.000000"/> | |
| 23 | <atom id="a13" elementType="C" x3="-3.611015" y3="0.839549" z3="-0.000000"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.416500" y3="1.489531" z3="-0.000000"/> | |
| 25 | <atom id="a15" elementType="H" x3="4.639743" y3="1.075562" z3="0.000000"/> | |
| 26 | <atom id="a16" elementType="H" x3="4.552890" y3="-1.397948" z3="-0.000000"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.368043" y3="-2.584328" z3="0.000000"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.543253" y3="2.412213" z3="-0.000000"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.087608" y3="-2.499478" z3="-0.000000"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.087635" y3="2.499579" z3="0.000000"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.543086" y3="-2.412200" z3="-0.000000"/> | |
| 32 | <atom id="a22" elementType="H" x3="-4.639677" y3="-1.075563" z3="-0.000000"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.553113" y3="1.397533" z3="-0.000000"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.368146" y3="2.584394" z3="-0.000000"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="2"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="2"/> | |
| 40 | <bond atomRefs2="a5 a6" order="2"/> | |
| 41 | <bond atomRefs2="a6 a4" order="1"/> | |
| 42 | <bond atomRefs2="a4 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="2"/> | |
| 44 | <bond atomRefs2="a6 a9" order="1"/> | |
| 45 | <bond atomRefs2="a9 a10" order="2"/> | |
| 46 | <bond atomRefs2="a10 a8" order="1"/> | |
| 47 | <bond atomRefs2="a8 a11" order="1"/> | |
| 48 | <bond atomRefs2="a11 a12" order="2"/> | |
| 49 | <bond atomRefs2="a12 a13" order="1"/> | |
| 50 | <bond atomRefs2="a10 a14" order="1"/> | |
| 51 | <bond atomRefs2="a14 a13" order="2"/> | |
| 52 | <bond atomRefs2="a1 a5" order="1"/> | |
| 53 | <bond atomRefs2="a1 a15" order="1"/> | |
| 54 | <bond atomRefs2="a2 a16" order="1"/> | |
| 55 | <bond atomRefs2="a3 a17" order="1"/> | |
| 56 | <bond atomRefs2="a5 a18" order="1"/> | |
| 57 | <bond atomRefs2="a7 a19" order="1"/> | |
| 58 | <bond atomRefs2="a9 a20" order="1"/> | |
| 59 | <bond atomRefs2="a11 a21" order="1"/> | |
| 60 | <bond atomRefs2="a12 a22" order="1"/> | |
| 61 | <bond atomRefs2="a13 a23" order="1"/> | |
| 62 | <bond atomRefs2="a14 a24" order="1"/> | |
| 63 | </bondArray> | |
| 64 | <propertyList> | |
| 65 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">178.2292</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">178.0782503</scalar> | |
| 70 | </property> | |
| 71 | </propertyList> | |
| 72 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzofuran"> | |
| 7 | <formula concise=" C 8 H 6 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H"/> | |
| 9 | <name convention="IUPAC">Benzofuran</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.104518" y3="0.138656" z3="0.016333"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.650414" y3="-1.187848" z3="-0.002671"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.297200" y3="-1.496142" z3="-0.016109"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.609938" y3="-0.439917" z3="-0.009861"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.223404" y3="1.211706" z3="0.022696"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.132388" y3="0.893677" z3="0.009489"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.056172" y3="-0.338064" z3="-0.018313"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.344005" y3="0.997375" z3="-0.004118"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.182576" y3="0.330962" z3="0.026371"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.386354" y3="-1.998865" z3="-0.006800"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.052470" y3="-2.532410" z3="-0.031095"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.572284" y3="2.247962" z3="0.037408"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.749968" y3="-1.173535" z3="-0.032914"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.271894" y3="1.562487" z3="-0.003311"/> | |
| 25 | <atom id="a15" elementType="O" x3="-1.199916" y3="1.783956" z3="0.012898"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="2"/> | |
| 31 | <bond atomRefs2="a1 a5" order="1"/> | |
| 32 | <bond atomRefs2="a5 a6" order="2"/> | |
| 33 | <bond atomRefs2="a6 a4" order="1"/> | |
| 34 | <bond atomRefs2="a4 a7" order="1"/> | |
| 35 | <bond atomRefs2="a8 a7" order="2"/> | |
| 36 | <bond atomRefs2="a1 a9" order="1"/> | |
| 37 | <bond atomRefs2="a2 a10" order="1"/> | |
| 38 | <bond atomRefs2="a3 a11" order="1"/> | |
| 39 | <bond atomRefs2="a5 a12" order="1"/> | |
| 40 | <bond atomRefs2="a7 a13" order="1"/> | |
| 41 | <bond atomRefs2="a8 a14" order="1"/> | |
| 42 | <bond atomRefs2="a6 a15" order="1"/> | |
| 43 | <bond atomRefs2="a15 a8" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">118.1326</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">118.0418648</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:bp" title="Boiling point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">174</scalar> | |
| 54 | </property> | |
| 55 | </propertyList> | |
| 56 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzothiophene"> | |
| 7 | <formula concise=" C 8 H 6 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H"/> | |
| 9 | <name convention="IUPAC">Benzothiophene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.175859" y3="0.074627" z3="0.005426"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.643948" y3="-1.221878" z3="-0.001272"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.275263" y3="-1.425009" z3="-0.005351"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.571230" y3="-0.312387" z3="-0.002655"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.348403" y3="1.184816" z3="0.008153"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.034833" y3="0.994337" z3="0.004098"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.018917" y3="-0.307591" z3="-0.006048"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.527265" y3="0.949868" z3="-0.001945"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.262859" y3="0.208360" z3="0.008547"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.323296" y3="-2.080747" z3="-0.003283"/> | |
| 21 | <atom id="a11" elementType="H" x3="-0.149423" y3="-2.433938" z3="-0.010584"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.766845" y3="2.196880" z3="0.013395"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.602571" y3="-1.228846" z3="-0.011291"/> | |
| 24 | <atom id="a14" elementType="H" x3="-3.585062" y3="1.208952" z3="-0.003345"/> | |
| 25 | <atom id="a15" elementType="S" x3="-1.307172" y3="2.192556" z3="0.006154"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="2"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a3 a4" order="2"/> | |
| 31 | <bond atomRefs2="a1 a5" order="1"/> | |
| 32 | <bond atomRefs2="a5 a6" order="2"/> | |
| 33 | <bond atomRefs2="a6 a4" order="1"/> | |
| 34 | <bond atomRefs2="a4 a7" order="1"/> | |
| 35 | <bond atomRefs2="a8 a7" order="2"/> | |
| 36 | <bond atomRefs2="a1 a9" order="1"/> | |
| 37 | <bond atomRefs2="a2 a10" order="1"/> | |
| 38 | <bond atomRefs2="a3 a11" order="1"/> | |
| 39 | <bond atomRefs2="a5 a12" order="1"/> | |
| 40 | <bond atomRefs2="a7 a13" order="1"/> | |
| 41 | <bond atomRefs2="a8 a14" order="1"/> | |
| 42 | <bond atomRefs2="a6 a15" order="1"/> | |
| 43 | <bond atomRefs2="a15 a8" order="1"/> | |
| 44 | </bondArray> | |
| 45 | <propertyList> | |
| 46 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 47 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">134.1982</scalar> | |
| 48 | </property> | |
| 49 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 50 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">134.0190212</scalar> | |
| 51 | </property> | |
| 52 | <property dictRef="cml:mp" title="Melting point"> | |
| 53 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">32</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:bp" title="Boiling point"> | |
| 56 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">221</scalar> | |
| 57 | </property> | |
| 58 | </propertyList> | |
| 59 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_1_3_7-trimethylpurine-2_6-dione"> | |
| 7 | <formula concise=" C 8 H 10 N 4 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3"/> | |
| 9 | <name convention="IUPAC">1,3,7-Trimethylpurine-2,6-dione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="1.659632" y3="0.660920" z3="-0.271271"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.785021" y3="-0.779129" z3="-0.255949"/> | |
| 13 | <atom id="a3" elementType="N" x3="0.612806" y3="-1.608906" z3="-0.393730"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.401929" y3="1.318216" z3="-0.016004"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.733464" y3="0.413478" z3="0.038347"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.617909" y3="-0.973998" z3="-0.109571"/> | |
| 17 | <atom id="a7" elementType="N" x3="-2.109760" y3="0.657267" z3="0.234906"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.772439" y3="-0.562269" z3="0.209813"/> | |
| 19 | <atom id="a9" elementType="N" x3="-1.874903" y3="-1.560540" z3="-0.000764"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.735608" y3="-3.069196" z3="-0.210904"/> | |
| 21 | <atom id="a11" elementType="O" x3="2.892437" y3="-1.297551" z3="-0.212698"/> | |
| 22 | <atom id="a12" elementType="O" x3="0.363733" y3="2.532611" z3="0.115710"/> | |
| 23 | <atom id="a13" elementType="C" x3="-2.730788" y3="1.961282" z3="0.459758"/> | |
| 24 | <atom id="a14" elementType="C" x3="2.908891" y3="1.458603" z3="-0.240195"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.848274" y3="-0.720508" z3="0.332764"/> | |
| 26 | <atom id="a16" elementType="H" x3="1.561100" y3="-3.446348" z3="-0.829847"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.192018" y3="-3.562176" z3="-0.530166"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.935512" y3="-3.340819" z3="0.835372"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.333498" y3="2.706064" z3="-0.245137"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.525360" y3="2.320312" z3="1.478733"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.818507" y3="1.892617" z3="0.326144"/> | |
| 32 | <atom id="a22" elementType="H" x3="3.674681" y3="0.991531" z3="-0.874770"/> | |
| 33 | <atom id="a23" elementType="H" x3="3.303682" y3="1.537341" z3="0.782105"/> | |
| 34 | <atom id="a24" elementType="H" x3="2.721889" y3="2.471199" z3="-0.622647"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a1 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="2"/> | |
| 42 | <bond atomRefs2="a6 a3" order="1"/> | |
| 43 | <bond atomRefs2="a5 a7" order="1"/> | |
| 44 | <bond atomRefs2="a7 a8" order="1"/> | |
| 45 | <bond atomRefs2="a8 a9" order="2"/> | |
| 46 | <bond atomRefs2="a9 a6" order="1"/> | |
| 47 | <bond atomRefs2="a3 a10" order="1"/> | |
| 48 | <bond atomRefs2="a2 a11" order="2"/> | |
| 49 | <bond atomRefs2="a4 a12" order="2"/> | |
| 50 | <bond atomRefs2="a7 a13" order="1"/> | |
| 51 | <bond atomRefs2="a1 a14" order="1"/> | |
| 52 | <bond atomRefs2="a8 a15" order="1"/> | |
| 53 | <bond atomRefs2="a10 a16" order="1"/> | |
| 54 | <bond atomRefs2="a10 a17" order="1"/> | |
| 55 | <bond atomRefs2="a10 a18" order="1"/> | |
| 56 | <bond atomRefs2="a13 a19" order="1"/> | |
| 57 | <bond atomRefs2="a13 a20" order="1"/> | |
| 58 | <bond atomRefs2="a13 a21" order="1"/> | |
| 59 | <bond atomRefs2="a14 a22" order="1"/> | |
| 60 | <bond atomRefs2="a14 a23" order="1"/> | |
| 61 | <bond atomRefs2="a14 a24" order="1"/> | |
| 62 | </bondArray> | |
| 63 | <propertyList> | |
| 64 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 65 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">194.1906</scalar> | |
| 66 | </property> | |
| 67 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 68 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">194.0803756</scalar> | |
| 69 | </property> | |
| 70 | <property dictRef="cml:mp" title="Melting point"> | |
| 71 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">235</scalar> | |
| 72 | </property> | |
| 73 | </propertyList> | |
| 74 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_chromen-4-one"> | |
| 7 | <formula concise=" C 9 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H"/> | |
| 9 | <name convention="IUPAC">Chromen-4-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.365551" y3="0.733676" z3="0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.323350" y3="-0.661317" z3="0.000000"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.107208" y3="-1.327949" z3="0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.092110" y3="-0.607667" z3="-0.000000"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.193916" y3="1.474758" z3="0.000000"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.032005" y3="0.793701" z3="0.000000"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.558018" y3="-0.352803" z3="0.000000"/> | |
| 18 | <atom id="a8" elementType="O" x3="-1.157314" y3="1.599700" z3="0.000000"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.367402" y3="0.976817" z3="0.000000"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.413176" y3="-1.279681" z3="0.000000"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.332483" y3="1.248321" z3="0.000000"/> | |
| 22 | <atom id="a12" elementType="H" x3="3.257593" y3="-1.232617" z3="0.000000"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.073298" y3="-2.424710" z3="0.000000"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.223592" y3="2.570243" z3="0.000000"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.569095" y3="-0.773182" z3="0.000000"/> | |
| 26 | <atom id="a16" elementType="O" x3="-1.551135" y3="-2.491578" z3="0.000000"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.136737" y3="1.754289" z3="0.000000"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="2"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a3 a4" order="2"/> | |
| 33 | <bond atomRefs2="a1 a5" order="1"/> | |
| 34 | <bond atomRefs2="a5 a6" order="2"/> | |
| 35 | <bond atomRefs2="a6 a4" order="1"/> | |
| 36 | <bond atomRefs2="a6 a8" order="1"/> | |
| 37 | <bond atomRefs2="a8 a9" order="1"/> | |
| 38 | <bond atomRefs2="a9 a7" order="2"/> | |
| 39 | <bond atomRefs2="a4 a10" order="1"/> | |
| 40 | <bond atomRefs2="a10 a7" order="1"/> | |
| 41 | <bond atomRefs2="a1 a11" order="1"/> | |
| 42 | <bond atomRefs2="a2 a12" order="1"/> | |
| 43 | <bond atomRefs2="a3 a13" order="1"/> | |
| 44 | <bond atomRefs2="a5 a14" order="1"/> | |
| 45 | <bond atomRefs2="a7 a15" order="1"/> | |
| 46 | <bond atomRefs2="a10 a16" order="2"/> | |
| 47 | <bond atomRefs2="a9 a17" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">146.1427</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">146.0367794</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:mp" title="Melting point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">47</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_cinnoline"> | |
| 7 | <formula concise=" C 8 H 6 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H"/> | |
| 9 | <name convention="IUPAC">Cinnoline</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.177471" y3="0.773418" z3="0.019746"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.090516" y3="-0.634898" z3="0.029269"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.869495" y3="-1.263305" z3="0.019650"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.314830" y3="-0.491835" z3="-0.000012"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.043152" y3="1.548413" z3="0.000637"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.222753" y3="0.914305" z3="-0.009465"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.697289" y3="-0.228236" z3="-0.029918"/> | |
| 18 | <atom id="a8" elementType="N" x3="-1.397347" y3="1.697965" z3="-0.029120"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.622052" y3="-1.068008" z3="-0.011020"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.166258" y3="1.244856" z3="0.027834"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.013437" y3="-1.224780" z3="0.044515"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.795010" y3="-2.356438" z3="0.026959"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.104612" y3="2.643394" z3="-0.006847"/> | |
| 24 | <atom id="a14" elementType="N" x3="-2.529682" y3="1.165784" z3="-0.038403"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.740061" y3="-0.563574" z3="-0.039624"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.735937" y3="-2.157061" z3="-0.004199"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a1 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a6 a4" order="1"/> | |
| 35 | <bond atomRefs2="a6 a8" order="1"/> | |
| 36 | <bond atomRefs2="a4 a9" order="1"/> | |
| 37 | <bond atomRefs2="a9 a7" order="2"/> | |
| 38 | <bond atomRefs2="a1 a10" order="1"/> | |
| 39 | <bond atomRefs2="a2 a11" order="1"/> | |
| 40 | <bond atomRefs2="a3 a12" order="1"/> | |
| 41 | <bond atomRefs2="a5 a13" order="1"/> | |
| 42 | <bond atomRefs2="a14 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a15" order="1"/> | |
| 44 | <bond atomRefs2="a9 a16" order="1"/> | |
| 45 | <bond atomRefs2="a8 a14" order="2"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.1466</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.0530982</scalar> | |
| 53 | </property> | |
| 54 | </propertyList> | |
| 55 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_chromen-2-one"> | |
| 7 | <formula concise=" C 9 H 6 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H"/> | |
| 9 | <name convention="IUPAC">Chromen-2-one</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.364390" y3="0.714342" z3="0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.306584" y3="-0.683230" z3="0.000000"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.085989" y3="-1.335169" z3="0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.105016" y3="-0.595950" z3="0.000000"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.204975" y3="1.470892" z3="0.000000"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.033340" y3="0.807824" z3="0.000000"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.513627" y3="-0.470325" z3="0.000000"/> | |
| 18 | <atom id="a8" elementType="O" x3="-1.152643" y3="1.607593" z3="-0.000000"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.388354" y3="0.992638" z3="-0.000000"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.405569" y3="-1.231319" z3="-0.000000"/> | |
| 21 | <atom id="a11" elementType="O" x3="-3.246622" y3="1.848076" z3="-0.000000"/> | |
| 22 | <atom id="a12" elementType="H" x3="3.338818" y3="1.215008" z3="0.000000"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.235801" y3="-1.262663" z3="0.000000"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.039583" y3="-2.430173" z3="0.000000"/> | |
| 25 | <atom id="a15" elementType="H" x3="1.246047" y3="2.566394" z3="0.000000"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.525917" y3="-0.887588" z3="-0.000000"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.451099" y3="-2.326351" z3="0.000000"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="2"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a3 a4" order="2"/> | |
| 33 | <bond atomRefs2="a1 a5" order="1"/> | |
| 34 | <bond atomRefs2="a5 a6" order="2"/> | |
| 35 | <bond atomRefs2="a6 a4" order="1"/> | |
| 36 | <bond atomRefs2="a6 a8" order="1"/> | |
| 37 | <bond atomRefs2="a8 a9" order="1"/> | |
| 38 | <bond atomRefs2="a9 a7" order="1"/> | |
| 39 | <bond atomRefs2="a4 a10" order="1"/> | |
| 40 | <bond atomRefs2="a10 a7" order="2"/> | |
| 41 | <bond atomRefs2="a9 a11" order="2"/> | |
| 42 | <bond atomRefs2="a1 a12" order="1"/> | |
| 43 | <bond atomRefs2="a2 a13" order="1"/> | |
| 44 | <bond atomRefs2="a3 a14" order="1"/> | |
| 45 | <bond atomRefs2="a5 a15" order="1"/> | |
| 46 | <bond atomRefs2="a7 a16" order="1"/> | |
| 47 | <bond atomRefs2="a10 a17" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">146.1427</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">146.0367794</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:mp" title="Melting point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">71</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:bp" title="Boiling point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">302</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Polycyclic aromatics</title> | |
| 4 | <title xml:lang="de">Polyzyklische Aromaten</title> | |
| 5 | <title xml:lang="es">Aromáticos policíclicos</title> | |
| 6 | <title xml:lang="fr">Aromatiques polycycliques</title> | |
| 7 | <title xml:lang="nl">Polycyclische Aromaten</title> | |
| 8 | <title xml:lang="tw">Polycyclic aromatics 多環芳香類</title> | |
| 9 | <entry id="CS_1_10-phenanthroline"> | |
| 10 | <name xml:lang="en">1,10-Phenanthroline</name> | |
| 11 | <name xml:lang="fr">1,10-Phénanthroline</name> | |
| 12 | <name xml:lang="tw">1,10-Phenanthroline 1,10二氮雜菲</name> | |
| 13 | <filename>1_10-phenanthroline</filename> | |
| 14 | <authors>Jerome Pansanel</authors> | |
| 15 | <date>2006-07-31</date> | |
| 16 | </entry> | |
| 17 | <entry id="CS_1_8-naphthyridine"> | |
| 18 | <name xml:lang="en">1,8-Naphthyridine</name> | |
| 19 | <name xml:lang="fr">1,8-Naphthyridine</name> | |
| 20 | <name xml:lang="tw">1,8-Naphthyridine 1,8-萘啶</name> | |
| 21 | <filename>1_8-naphthyridine</filename> | |
| 22 | <synonym xml:lang="en">1,8-Diazanaphthalene</synonym> | |
| 23 | <synonym xml:lang="fr">1,8-Diazanaphthalène</synonym> | |
| 24 | <synonym xml:lang="tw">1,8-Diazanaphthalene</synonym> | |
| 25 | <authors>Jerome Pansanel</authors> | |
| 26 | <date>2006-07-31</date> | |
| 27 | </entry> | |
| 28 | <entry id="CS_1H-indene"> | |
| 29 | <name xml:lang="en">1H-Indene</name> | |
| 30 | <name xml:lang="fr">1H-Indène</name> | |
| 31 | <name xml:lang="tw">1H-Indene 1氫-茚</name> | |
| 32 | <filename>1H-indene</filename> | |
| 33 | <authors>Jerome Pansanel</authors> | |
| 34 | <date>2006-07-31</date> | |
| 35 | </entry> | |
| 36 | <entry id="CS_1H-indole"> | |
| 37 | <name xml:lang="en">1H-Indole</name> | |
| 38 | <name xml:lang="fr">1H-Indole</name> | |
| 39 | <name xml:lang="tw">1H-Indole 1氫-吲哚</name> | |
| 40 | <filename>1H-indole</filename> | |
| 41 | <authors>Jerome Pansanel</authors> | |
| 42 | <date>2006-07-31</date> | |
| 43 | </entry> | |
| 44 | <entry id="CS_2-2-hydroxyethylisoindole-1_3-dione"> | |
| 45 | <name xml:lang="en">N-(2-Hydroxyethyl)phthalimide</name> | |
| 46 | <name xml:lang="fr">N-(2-Hydroxyéthyl)phthalimide</name> | |
| 47 | <name xml:lang="tw">N-(2-Hydroxyethyl)phthalimide N-(2-羥乙基)鄰苯二甲醯亞胺</name> | |
| 48 | <filename>N-2-hydroxyethylphthalimide</filename> | |
| 49 | <synonym xml:lang="en">2-(2-Hydroxyethyl)isoindole-1,3-dione</synonym> | |
| 50 | <synonym xml:lang="en">2-Phthalimidoethanol</synonym> | |
| 51 | <synonym xml:lang="fr">2-(2-Hydroxyéthyl)isoindole-1,3-dione</synonym> | |
| 52 | <synonym xml:lang="fr">2-Phthalimidoéthanol</synonym> | |
| 53 | <synonym xml:lang="tw">2-(2-Hydroxyethyl)isoindole-1,3-dione 2-(2-羥乙基)異吲哚-1,3-二酮</synonym> | |
| 54 | <synonym xml:lang="tw">2-Phthalimidoethanol 酞醯亞胺基乙醇</synonym> | |
| 55 | <authors>Jerome Pansanel</authors> | |
| 56 | <date>2006-07-31</date> | |
| 57 | </entry> | |
| 58 | <entry id="CS_2H-chromene"> | |
| 59 | <name xml:lang="en">2H-Chromene</name> | |
| 60 | <name xml:lang="fr">2H-Chromène</name> | |
| 61 | <name xml:lang="tw">2H-Chromene 2氫-克唏</name> | |
| 62 | <filename>2H-chromene</filename> | |
| 63 | <synonym xml:lang="en">2H-1-Benzopyran</synonym> | |
| 64 | <synonym xml:lang="fr">2H-1-Benzopyran</synonym> | |
| 65 | <synonym xml:lang="tw">2H-1-Benzopyran 2氫-1-苯并呱喃</synonym> | |
| 66 | <authors>Jerome Pansanel</authors> | |
| 67 | <date>2006-07-31</date> | |
| 68 | </entry> | |
| 69 | <entry id="CS_4H-chromene"> | |
| 70 | <name xml:lang="en">4H-Chromene</name> | |
| 71 | <name xml:lang="fr">4H-Chromène</name> | |
| 72 | <name xml:lang="tw">4H-Chromene 4氫-克唏</name> | |
| 73 | <filename>4H-chromene</filename> | |
| 74 | <synonym xml:lang="en">4H-1-Benzopyran</synonym> | |
| 75 | <synonym xml:lang="fr">4H-1-Benzopyran</synonym> | |
| 76 | <synonym xml:lang="tw">4H-1-Benzopyran 4氫-1-苯并呱喃</synonym> | |
| 77 | <authors>Jerome Pansanel</authors> | |
| 78 | <date>2006-07-31</date> | |
| 79 | </entry> | |
| 80 | <entry id="CS_7H-purine"> | |
| 81 | <name xml:lang="en">7H-Purine</name> | |
| 82 | <name xml:lang="fr">7H-Purine</name> | |
| 83 | <name xml:lang="tw">7H-Purine 7氫-嘌呤</name> | |
| 84 | <filename>7H-purine</filename> | |
| 85 | <authors>Jerome Pansanel</authors> | |
| 86 | <date>2006-07-31</date> | |
| 87 | </entry> | |
| 88 | <entry id="CS_9H-carbazole"> | |
| 89 | <name xml:lang="en">9H-Carbazole</name> | |
| 90 | <name xml:lang="fr">9H-Carbazole</name> | |
| 91 | <name xml:lang="tw">9H-Carbazole 9氫-咔唑</name> | |
| 92 | <filename>9H-carbazole</filename> | |
| 93 | <authors>Jerome Pansanel</authors> | |
| 94 | <date>2006-07-31</date> | |
| 95 | </entry> | |
| 96 | <entry id="CS_9H-fluorene"> | |
| 97 | <name xml:lang="en">9H-Fluorene</name> | |
| 98 | <name xml:lang="fr">9H-Fluorène</name> | |
| 99 | <name xml:lang="tw">9H-Fluorene 9氫-茀</name> | |
| 100 | <filename>9H-fluorene</filename> | |
| 101 | <authors>Jerome Pansanel</authors> | |
| 102 | <date>2006-07-31</date> | |
| 103 | </entry> | |
| 104 | <entry id="CS_9H-xanthene"> | |
| 105 | <name xml:lang="en">9H-Xanthene</name> | |
| 106 | <name xml:lang="fr">9H-Xanthène</name> | |
| 107 | <name xml:lang="tw">9H-Xanthene 9氫-二苯并喃</name> | |
| 108 | <filename>9H-xanthene</filename> | |
| 109 | <authors>Jerome Pansanel</authors> | |
| 110 | <date>2006-07-31</date> | |
| 111 | </entry> | |
| 112 | <entry id="CS_acridine"> | |
| 113 | <name xml:lang="en">Acridine</name> | |
| 114 | <name xml:lang="fr">Acridine</name> | |
| 115 | <name xml:lang="tw">Acridine 吖啶/一氮蒽</name> | |
| 116 | <filename>acridine</filename> | |
| 117 | <authors>Jerome Pansanel</authors> | |
| 118 | <date>2006-07-31</date> | |
| 119 | </entry> | |
| 120 | <entry id="CS_anthracene"> | |
| 121 | <name xml:lang="en">Anthracene</name> | |
| 122 | <name xml:lang="fr">Anthracène</name> | |
| 123 | <name xml:lang="tw">Anthracene 蔥</name> | |
| 124 | <filename>anthracene</filename> | |
| 125 | <authors>Jerome Pansanel</authors> | |
| 126 | <date>2006-07-31</date> | |
| 127 | </entry> | |
| 128 | <entry id="CS_benzofuran"> | |
| 129 | <name xml:lang="en">Benzofuran</name> | |
| 130 | <name xml:lang="fr">Benzofurane</name> | |
| 131 | <name xml:lang="tw">Benzofuran 苯并夫喃</name> | |
| 132 | <filename>benzofuran</filename> | |
| 133 | <authors>Jerome Pansanel</authors> | |
| 134 | <date>2006-07-31</date> | |
| 135 | </entry> | |
| 136 | <entry id="CS_benzothiophene"> | |
| 137 | <name xml:lang="en">Benzothiophene</name> | |
| 138 | <name xml:lang="fr">Benzothiophène</name> | |
| 139 | <name xml:lang="tw">Benzothiophene 苯并噻吩</name> | |
| 140 | <filename>benzothiophene</filename> | |
| 141 | <authors>Jerome Pansanel</authors> | |
| 142 | <date>2006-07-31</date> | |
| 143 | </entry> | |
| 144 | <entry id="CS_chromen-2-one"> | |
| 145 | <name xml:lang="en">Coumarin</name> | |
| 146 | <name xml:lang="fr">Coumarine</name> | |
| 147 | <name xml:lang="tw">Coumarin 香豆素/薰草素</name> | |
| 148 | <filename>coumarin</filename> | |
| 149 | <synonym xml:lang="en">Chromen-2-one</synonym> | |
| 150 | <synonym xml:lang="fr">Chromèn-2-one</synonym> | |
| 151 | <synonym xml:lang="tw">Chromen-2-one 克唏-2-酮</synonym> | |
| 152 | <authors>Jerome Pansanel</authors> | |
| 153 | <date>2006-07-31</date> | |
| 154 | </entry> | |
| 155 | <entry id="CS_chromen-4-one"> | |
| 156 | <name xml:lang="en">Chromone</name> | |
| 157 | <name xml:lang="fr">Chromone</name> | |
| 158 | <name xml:lang="tw">Chromone 色酮</name> | |
| 159 | <filename>chromone</filename> | |
| 160 | <synonym xml:lang="en">Chromen-4-one</synonym> | |
| 161 | <synonym xml:lang="en">1-Benzopyran-4-one</synonym> | |
| 162 | <synonym xml:lang="fr">Chromèn-4-one</synonym> | |
| 163 | <synonym xml:lang="fr">1-Benzopyran-4-one</synonym> | |
| 164 | <synonym xml:lang="tw">Chromen-4-one 克唏-4-酮</synonym> | |
| 165 | <synonym xml:lang="tw">1-Benzopyran-4-one 1-苯并夫喃-4-酮</synonym> | |
| 166 | <authors>Jerome Pansanel</authors> | |
| 167 | <date>2006-07-31</date> | |
| 168 | </entry> | |
| 169 | <entry id="CS_cinnoline"> | |
| 170 | <name xml:lang="en">Cinnoline</name> | |
| 171 | <name xml:lang="fr">Cinnoline</name> | |
| 172 | <name xml:lang="tw">Cinnoline 辛啉</name> | |
| 173 | <filename>cinnoline</filename> | |
| 174 | <authors>Jerome Pansanel</authors> | |
| 175 | <date>2006-07-31</date> | |
| 176 | </entry> | |
| 177 | <entry id="CS_isoindole-1_3-dione"> | |
| 178 | <name xml:lang="en">Phthalimide</name> | |
| 179 | <name xml:lang="fr">Phthalimide</name> | |
| 180 | <name xml:lang="tw">Phthalimide 鄰苯二甲醯亞胺</name> | |
| 181 | <filename>phthalimide</filename> | |
| 182 | <synonym xml:lang="en">Isoindole-1,3-dione</synonym> | |
| 183 | <synonym xml:lang="en">1,3-Dihydro-1,3-dioxoisoindole</synonym> | |
| 184 | <synonym xml:lang="fr">Isoindole-1,3-dione</synonym> | |
| 185 | <synonym xml:lang="fr">1,3-Dihydro-1,3-dioxoisoindole</synonym> | |
| 186 | <synonym xml:lang="tw">Isoindole-1,3-dione 異吲哚-1,3-二酮</synonym> | |
| 187 | <synonym xml:lang="tw">1,3-Dihydro-1,3-dioxoisoindole 1,3-二氫-1,3-二氧異吲哚</synonym> | |
| 188 | <authors>Jerome Pansanel</authors> | |
| 189 | <date>2006-07-31</date> | |
| 190 | </entry> | |
| 191 | <entry id="CS_isoquinoline"> | |
| 192 | <name xml:lang="en">Isoquinoline</name> | |
| 193 | <name xml:lang="fr">Isoquinoline</name> | |
| 194 | <name xml:lang="tw">Isoquinoline 異構喹啉</name> | |
| 195 | <filename>isoquinoline</filename> | |
| 196 | <authors>Jerome Pansanel</authors> | |
| 197 | <date>2006-07-31</date> | |
| 198 | </entry> | |
| 199 | <entry id="CS_naphthalene"> | |
| 200 | <name xml:lang="en">Naphthalene</name> | |
| 201 | <name xml:lang="fr">Naphthalène</name> | |
| 202 | <name xml:lang="tw">Naphthalene 萘</name> | |
| 203 | <filename>naphthalene</filename> | |
| 204 | <authors>Jerome Pansanel</authors> | |
| 205 | <date>2006-07-31</date> | |
| 206 | </entry> | |
| 207 | <entry id="CS_phenanthrene"> | |
| 208 | <name xml:lang="en">Phenanthrene</name> | |
| 209 | <name xml:lang="fr">Phénanthrène</name> | |
| 210 | <name xml:lang="tw">Phenanthrene 菲</name> | |
| 211 | <filename>phenanthrene</filename> | |
| 212 | <authors>Jerome Pansanel</authors> | |
| 213 | <date>2006-07-31</date> | |
| 214 | </entry> | |
| 215 | <entry id="CS_quinazoline"> | |
| 216 | <name xml:lang="en">Quinazoline</name> | |
| 217 | <name xml:lang="fr">Quinazoline</name> | |
| 218 | <name xml:lang="tw">Quinazoline 喹唑啉</name> | |
| 219 | <filename>quinazoline</filename> | |
| 220 | <authors>Jerome Pansanel</authors> | |
| 221 | <date>2006-07-31</date> | |
| 222 | </entry> | |
| 223 | <entry id="CS_quinoline"> | |
| 224 | <name xml:lang="en">Quinoline</name> | |
| 225 | <name xml:lang="fr">Quinoline</name> | |
| 226 | <name xml:lang="tw">Quinoline 喹啉</name> | |
| 227 | <filename>quinoline</filename> | |
| 228 | <authors>Jerome Pansanel</authors> | |
| 229 | <date>2006-07-31</date> | |
| 230 | </entry> | |
| 231 | <entry id="CS_tetralin"> | |
| 232 | <name xml:lang="en">Tetralin</name> | |
| 233 | <name xml:lang="fr">Tétraline</name> | |
| 234 | <name xml:lang="tw">Tetralin 四氫萘</name> | |
| 235 | <filename>tetralin</filename> | |
| 236 | <authors>Jerome Pansanel</authors> | |
| 237 | <date>2006-07-31</date> | |
| 238 | </entry> | |
| 239 | <entry id="CS_1_1-benzofuran-2-yl_ethanone"> | |
| 240 | <name xml:lang="en">2-Benzofuranyl methyl ketone</name> | |
| 241 | <name xml:lang="fr">2-Benzofuranyl méthyl cétone</name> | |
| 242 | <name xml:lang="tw">2-Benzofuranyl methyl ketone 2-苯并夫喃基甲基酮</name> | |
| 243 | <filename>2-Benzofuranyl_methyl_ketone</filename> | |
| 244 | <synonym xml:lang="en">1-(1-Benzofuran-2-yl)ethanone</synonym> | |
| 245 | <synonym xml:lang="en">2-Acetylbenzofuran</synonym> | |
| 246 | <synonym xml:lang="fr">1-(1-Benzofuran-2-yl)éthanone</synonym> | |
| 247 | <synonym xml:lang="fr">2-Acétobenzofurane</synonym> | |
| 248 | <synonym xml:lang="tw">1-(1-Benzofuran-2-yl)ethanone</synonym> | |
| 249 | <synonym xml:lang="tw">2-Acetylbenzofuran</synonym> | |
| 250 | <authors>Jerome Pansanel</authors> | |
| 251 | <date>2006-10-15</date> | |
| 252 | </entry> | |
| 253 | <entry id="CS_acenaphthene-1_2-dione"> | |
| 254 | <name xml:lang="en">Acenaphthenequinone</name> | |
| 255 | <name xml:lang="fr">Acénaphthènequinone</name> | |
| 256 | <name xml:lang="tw">Acenaphthenequinone 乙烷萘醌</name> | |
| 257 | <filename>acenaphthenequinone</filename> | |
| 258 | <synonym xml:lang="en">Acenaphthene-1,2-dione</synonym> | |
| 259 | <synonym xml:lang="fr">Acénaphthène-1,2-dione</synonym> | |
| 260 | <synonym xml:lang="tw">Acenaphthene-1,2-dione 苊-1,2-二酮</synonym> | |
| 261 | <authors>Jerome Pansanel</authors> | |
| 262 | <date>2006-11-09</date> | |
| 263 | </entry> | |
| 264 | <entry id="CS_acenaphthene"> | |
| 265 | <name xml:lang="en">Acenaphthene</name> | |
| 266 | <name xml:lang="fr">Acénaphthène</name> | |
| 267 | <name xml:lang="tw">Acenaphthene 苊</name> | |
| 268 | <filename>acenaphthene</filename> | |
| 269 | <authors>Jerome Pansanel</authors> | |
| 270 | <date>2006-11-09</date> | |
| 271 | </entry> | |
| 272 | <entry id="CS_acenaphthylene"> | |
| 273 | <name xml:lang="en">Acenaphthylene</name> | |
| 274 | <name xml:lang="fr">Acénaphthylène</name> | |
| 275 | <name xml:lang="tw">Acenaphthylene 苊烯</name> | |
| 276 | <filename>acenaphthylene</filename> | |
| 277 | <synonym xml:lang="en">Acenaphthalene</synonym> | |
| 278 | <synonym xml:lang="fr">Acénaphthalène</synonym> | |
| 279 | <synonym xml:lang="tw">Acenaphthalene 苊烯</synonym> | |
| 280 | <authors>Jerome Pansanel</authors> | |
| 281 | <date>2006-11-09</date> | |
| 282 | </entry> | |
| 283 | <entry id="CS_1_3_7-trimethylpurine-2_6-dione"> | |
| 284 | <name xml:lang="en">Caffeine</name> | |
| 285 | <name xml:lang="fr">Cafféine</name> | |
| 286 | <name xml:lang="tw">Caffeine 咖啡因/咖啡鹼</name> | |
| 287 | <filename>caffeine</filename> | |
| 288 | <synonym xml:lang="en">1,3,7-Trimethylpurine-2,6-dione</synonym> | |
| 289 | <synonym xml:lang="en">1,3,7-Trimethylxanthine</synonym> | |
| 290 | <synonym xml:lang="fr">1,3,7-Triméthylpurine-2,6-dione</synonym> | |
| 291 | <synonym xml:lang="fr">1,3,7-Triméthylxanthine</synonym> | |
| 292 | <synonym xml:lang="tw">1,3,7-Trimethylpurine-2,6-dione 1,3,7-三甲基嘌呤-2,6-二酮</synonym> | |
| 293 | <synonym xml:lang="tw">1,3,7-Trimethylxanthine 1,3,7-三甲基黃嘌呤</synonym> | |
| 294 | <authors>Jerome Pansanel</authors> | |
| 295 | <date>2006-11-21</date> | |
| 296 | </entry> | |
| 297 | <entry id="CS_2-hydroxy-3-1R-3-oxo-1-phenylbutyl_chromen-4-one"> | |
| 298 | <name xml:lang="en">D-Warfarin</name> | |
| 299 | <name xml:lang="fr">D-Warfarine</name> | |
| 300 | <name xml:lang="tw">D-Warfarin D-殺鼠靈</name> | |
| 301 | <filename>D-warfarin</filename> | |
| 302 | <synonym xml:lang="en">2-hydroxy-3-[(1R)-3-oxo-1-phenylbutyl]chromen-4-one</synonym> | |
| 303 | <synonym xml:lang="fr">2-hydroxy-3-[(1R)-3-oxo-1-phénylbutyl]chromèn-4-one</synonym> | |
| 304 | <synonym xml:lang="tw">2-hydroxy-3-[(1R)-3-oxo-1-phenylbutyl]chromen-4-one 2-羥-3-[(1R)-3-氧基-1-苯丁基]克唏-4-酮</synonym> | |
| 305 | <authors>Jerome Pansanel</authors> | |
| 306 | <date>2006-11-21</date> | |
| 307 | </entry> | |
| 308 | <entry id="CS_7_9-dihydro-3H-purine-2_6_8-trione"> | |
| 309 | <name xml:lang="en">Uric acid</name> | |
| 310 | <name xml:lang="fr">Acide urique</name> | |
| 311 | <name xml:lang="tw">Uric acid 尿酸</name> | |
| 312 | <filename>uric_acid</filename> | |
| 313 | <synonym xml:lang="en">7,9-dihydro-3H-purine-2,6,8-trione</synonym> | |
| 314 | <synonym xml:lang="en">2,6,8-Trihydroxypurine</synonym> | |
| 315 | <synonym xml:lang="fr">7,9-dihydro-3H-purine-2,6,8-trione</synonym> | |
| 316 | <synonym xml:lang="fr">2,6,8-Trihydroxypurine</synonym> | |
| 317 | <synonym xml:lang="tw">7,9-dihydro-3H-purine-2,6,8-trione 7,9-二氫-3H-嘌呤-2,6,8-三酮</synonym> | |
| 318 | <synonym xml:lang="tw">2,6,8-Trihydroxypurine 2,6,8-三羥基嘌呤</synonym> | |
| 319 | <authors>Jerome Pansanel</authors> | |
| 320 | <date>2006-11-21</date> | |
| 321 | </entry> | |
| 322 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_isoquinoline"> | |
| 7 | <formula concise=" C 9 H 7 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H"/> | |
| 9 | <name convention="IUPAC">Isoquinoline</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.278198" y3="0.602604" z3="0.022206"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.173582" y3="-0.807266" z3="0.031547"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.946003" y3="-1.415492" z3="0.021689"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.235258" y3="-0.629582" z3="0.001945"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.151874" y3="1.382545" z3="0.003165"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.128798" y3="0.775600" z3="-0.007322"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.635594" y3="-0.401623" z3="-0.027907"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.330702" y3="1.547618" z3="-0.027210"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.532932" y3="-1.214289" z3="-0.008875"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.272034" y3="1.062351" z3="0.030451"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.089350" y3="-1.407728" z3="0.046781"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.856915" y3="-2.507617" z3="0.028819"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.221117" y3="2.476186" z3="-0.004218"/> | |
| 24 | <atom id="a14" elementType="N" x3="-2.526034" y3="0.977505" z3="-0.036953"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.663760" y3="-0.780145" z3="-0.037117"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.631653" y3="-2.304900" z3="-0.001876"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.304343" y3="2.644234" z3="-0.035123"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="1"/> | |
| 31 | <bond atomRefs2="a2 a3" order="2"/> | |
| 32 | <bond atomRefs2="a3 a4" order="1"/> | |
| 33 | <bond atomRefs2="a1 a5" order="2"/> | |
| 34 | <bond atomRefs2="a5 a6" order="1"/> | |
| 35 | <bond atomRefs2="a6 a4" order="2"/> | |
| 36 | <bond atomRefs2="a6 a8" order="1"/> | |
| 37 | <bond atomRefs2="a4 a9" order="1"/> | |
| 38 | <bond atomRefs2="a9 a7" order="2"/> | |
| 39 | <bond atomRefs2="a1 a10" order="1"/> | |
| 40 | <bond atomRefs2="a2 a11" order="1"/> | |
| 41 | <bond atomRefs2="a3 a12" order="1"/> | |
| 42 | <bond atomRefs2="a5 a13" order="1"/> | |
| 43 | <bond atomRefs2="a14 a7" order="1"/> | |
| 44 | <bond atomRefs2="a7 a15" order="1"/> | |
| 45 | <bond atomRefs2="a9 a16" order="1"/> | |
| 46 | <bond atomRefs2="a8 a14" order="2"/> | |
| 47 | <bond atomRefs2="a8 a17" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">129.1586</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">129.0578492</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:mp" title="Melting point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">26</scalar> | |
| 58 | </property> | |
| 59 | </propertyList> | |
| 60 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_naphthalene"> | |
| 7 | <formula concise=" C 10 H 8 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H"/> | |
| 9 | <name convention="IUPAC">Naphthalene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.404363" y3="0.755906" z3="0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.432828" y3="-0.658384" z3="0.000000"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.267230" y3="-1.375322" z3="0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.014157" y3="-0.704954" z3="0.000000"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.014212" y3="0.704769" z3="0.000000"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.210755" y3="1.425235" z3="0.000000"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.267172" y3="1.375360" z3="0.000000"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.432777" y3="0.658501" z3="0.000000"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.404273" y3="-0.755769" z3="0.000000"/> | |
| 20 | <atom id="a10" elementType="C" x3="-1.210830" y3="-1.425345" z3="0.000000"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.350888" y3="1.306253" z3="0.000000"/> | |
| 22 | <atom id="a12" elementType="H" x3="3.400637" y3="-1.170317" z3="0.000000"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.280964" y3="-2.471008" z3="0.000000"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.180314" y3="2.520584" z3="0.000000"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.280825" y3="2.471040" z3="0.000000"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.400753" y3="1.170107" z3="0.000000"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.350806" y3="-1.305967" z3="0.000000"/> | |
| 28 | <atom id="a18" elementType="H" x3="-1.180488" y3="-2.520690" z3="0.000000"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="2"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="2"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a7" order="1"/> | |
| 36 | <bond atomRefs2="a7 a8" order="2"/> | |
| 37 | <bond atomRefs2="a8 a9" order="1"/> | |
| 38 | <bond atomRefs2="a9 a10" order="2"/> | |
| 39 | <bond atomRefs2="a4 a10" order="1"/> | |
| 40 | <bond atomRefs2="a6 a5" order="2"/> | |
| 41 | <bond atomRefs2="a1 a6" order="1"/> | |
| 42 | <bond atomRefs2="a1 a11" order="1"/> | |
| 43 | <bond atomRefs2="a2 a12" order="1"/> | |
| 44 | <bond atomRefs2="a3 a13" order="1"/> | |
| 45 | <bond atomRefs2="a6 a14" order="1"/> | |
| 46 | <bond atomRefs2="a7 a15" order="1"/> | |
| 47 | <bond atomRefs2="a8 a16" order="1"/> | |
| 48 | <bond atomRefs2="a9 a17" order="1"/> | |
| 49 | <bond atomRefs2="a10 a18" order="1"/> | |
| 50 | </bondArray> | |
| 51 | <propertyList> | |
| 52 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 53 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">128.1705</scalar> | |
| 54 | </property> | |
| 55 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 56 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">128.0626003</scalar> | |
| 57 | </property> | |
| 58 | <property dictRef="cml:mp" title="Melting point"> | |
| 59 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">80</scalar> | |
| 60 | </property> | |
| 61 | <property dictRef="cml:bp" title="Boiling point"> | |
| 62 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">218</scalar> | |
| 63 | </property> | |
| 64 | </propertyList> | |
| 65 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_phenanthrene"> | |
| 7 | <formula concise=" C 14 H 10 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H"/> | |
| 9 | <name convention="IUPAC">Phenanthrene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.118888" y3="0.699659" z3="0.320213"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.480784" y3="-0.613106" z3="-0.025448"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.510967" y3="-1.544019" z3="-0.320586"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.145508" y3="-1.188435" z3="-0.278823"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.781086" y3="0.124890" z3="0.065919"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.792527" y3="1.062785" z3="0.365065"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.618807" y3="0.485484" z3="0.106880"/> | |
| 18 | <atom id="a8" elementType="C" x3="-1.590192" y3="-0.484514" z3="-0.196177"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.183506" y3="-1.817942" z3="-0.543439"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.127375" y3="-2.155042" z3="-0.583869"/> | |
| 21 | <atom id="a11" elementType="C" x3="-1.033726" y3="1.791547" z3="0.444711"/> | |
| 22 | <atom id="a12" elementType="C" x3="-2.370863" y3="2.114140" z3="0.478092"/> | |
| 23 | <atom id="a13" elementType="C" x3="-3.339903" y3="1.142984" z3="0.175679"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.957761" y3="-0.136871" z3="-0.156454"/> | |
| 25 | <atom id="a15" elementType="H" x3="3.899792" y3="1.430715" z3="0.553542"/> | |
| 26 | <atom id="a16" elementType="H" x3="4.539827" y3="-0.888864" z3="-0.057806"/> | |
| 27 | <atom id="a17" elementType="H" x3="2.788062" y3="-2.569407" z3="-0.590491"/> | |
| 28 | <atom id="a18" elementType="H" x3="1.491080" y3="2.086851" z3="0.633968"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.962829" y3="-2.553197" z3="-0.774447"/> | |
| 30 | <atom id="a20" elementType="H" x3="0.440968" y3="-3.171176" z3="-0.849404"/> | |
| 31 | <atom id="a21" elementType="H" x3="-0.261167" y3="2.539997" z3="0.679093"/> | |
| 32 | <atom id="a22" elementType="H" x3="-2.687769" y3="3.128732" z3="0.740412"/> | |
| 33 | <atom id="a23" elementType="H" x3="-4.400535" y3="1.412811" z3="0.206542"/> | |
| 34 | <atom id="a24" elementType="H" x3="-3.709804" y3="-0.898023" z3="-0.393172"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="2"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="2"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a1 a6" order="1"/> | |
| 42 | <bond atomRefs2="a6 a5" order="2"/> | |
| 43 | <bond atomRefs2="a5 a7" order="1"/> | |
| 44 | <bond atomRefs2="a7 a8" order="2"/> | |
| 45 | <bond atomRefs2="a8 a9" order="1"/> | |
| 46 | <bond atomRefs2="a4 a10" order="1"/> | |
| 47 | <bond atomRefs2="a10 a9" order="2"/> | |
| 48 | <bond atomRefs2="a7 a11" order="1"/> | |
| 49 | <bond atomRefs2="a11 a12" order="2"/> | |
| 50 | <bond atomRefs2="a12 a13" order="1"/> | |
| 51 | <bond atomRefs2="a8 a14" order="1"/> | |
| 52 | <bond atomRefs2="a14 a13" order="2"/> | |
| 53 | <bond atomRefs2="a1 a15" order="1"/> | |
| 54 | <bond atomRefs2="a2 a16" order="1"/> | |
| 55 | <bond atomRefs2="a3 a17" order="1"/> | |
| 56 | <bond atomRefs2="a6 a18" order="1"/> | |
| 57 | <bond atomRefs2="a9 a19" order="1"/> | |
| 58 | <bond atomRefs2="a10 a20" order="1"/> | |
| 59 | <bond atomRefs2="a11 a21" order="1"/> | |
| 60 | <bond atomRefs2="a12 a22" order="1"/> | |
| 61 | <bond atomRefs2="a13 a23" order="1"/> | |
| 62 | <bond atomRefs2="a14 a24" order="1"/> | |
| 63 | </bondArray> | |
| 64 | <propertyList> | |
| 65 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">178.2292</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">178.0782503</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:mp" title="Melting point"> | |
| 72 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">101</scalar> | |
| 73 | </property> | |
| 74 | <property dictRef="cml:bp" title="Boiling point"> | |
| 75 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">340</scalar> | |
| 76 | </property> | |
| 77 | </propertyList> | |
| 78 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_isoindole-1_3-dione"> | |
| 7 | <formula concise=" C 8 H 5 N 1 O 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)"/> | |
| 9 | <name convention="IUPAC">Isoindole-1,3-dione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.116694" y3="0.712043" z3="0.113652"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.128626" y3="-0.674500" z3="0.118601"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.935242" y3="-1.409432" z3="0.055548"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.249886" y3="-0.709229" z3="-0.011489"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.262080" y3="0.704765" z3="-0.016558"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.910773" y3="1.425831" z3="0.045434"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.676974" y3="1.169475" z3="-0.095457"/> | |
| 18 | <atom id="a8" elementType="N" x3="-2.486862" y3="-0.021954" z3="-0.136181"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.656517" y3="-1.198915" z3="-0.086958"/> | |
| 20 | <atom id="a10" elementType="O" x3="-2.156557" y3="2.282396" z3="-0.125142"/> | |
| 21 | <atom id="a11" elementType="O" x3="-2.116316" y3="-2.320318" z3="-0.108603"/> | |
| 22 | <atom id="a12" elementType="H" x3="3.061778" y3="1.264353" z3="0.163715"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.082946" y3="-1.210261" z3="0.172530"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.945803" y3="-2.504825" z3="0.059552"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.902519" y3="2.521232" z3="0.041598"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.479189" y3="-0.030662" z3="-0.190243"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a4 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a6 a1" order="1"/> | |
| 35 | <bond atomRefs2="a5 a7" order="1"/> | |
| 36 | <bond atomRefs2="a7 a8" order="1"/> | |
| 37 | <bond atomRefs2="a8 a9" order="1"/> | |
| 38 | <bond atomRefs2="a9 a4" order="1"/> | |
| 39 | <bond atomRefs2="a7 a10" order="2"/> | |
| 40 | <bond atomRefs2="a9 a11" order="2"/> | |
| 41 | <bond atomRefs2="a1 a12" order="1"/> | |
| 42 | <bond atomRefs2="a2 a13" order="1"/> | |
| 43 | <bond atomRefs2="a3 a14" order="1"/> | |
| 44 | <bond atomRefs2="a6 a15" order="1"/> | |
| 45 | <bond atomRefs2="a8 a16" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">147.1308</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">147.0320284</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">238</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_quinazoline"> | |
| 7 | <formula concise=" C 8 H 6 N 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H"/> | |
| 9 | <name convention="IUPAC">Quinazoline</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.180598" y3="0.589525" z3="0.008666"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.058938" y3="-0.817560" z3="0.010576"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.822748" y3="-1.413277" z3="0.006117"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.340981" y3="-0.610714" z3="-0.000450"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.068531" y3="1.394310" z3="0.002317"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.217035" y3="0.794504" z3="-0.002345"/> | |
| 17 | <atom id="a7" elementType="N" x3="-2.725053" y3="-0.369964" z3="-0.011472"/> | |
| 18 | <atom id="a8" elementType="N" x3="-1.362896" y3="1.594685" z3="-0.008834"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.663773" y3="-1.158369" z3="-0.005373"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.181717" y3="1.034445" z3="0.012339"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.966981" y3="-1.429873" z3="0.015675"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.718282" y3="-2.504057" z3="0.007554"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.159020" y3="2.486957" z3="0.000813"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.839134" y3="-2.241272" z3="-0.004266"/> | |
| 25 | <atom id="a15" elementType="C" x3="-2.551800" y3="1.013841" z3="-0.013108"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.456144" y3="1.636818" z3="-0.018209"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="2"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="2"/> | |
| 32 | <bond atomRefs2="a1 a5" order="1"/> | |
| 33 | <bond atomRefs2="a5 a6" order="2"/> | |
| 34 | <bond atomRefs2="a6 a4" order="1"/> | |
| 35 | <bond atomRefs2="a6 a8" order="1"/> | |
| 36 | <bond atomRefs2="a4 a9" order="1"/> | |
| 37 | <bond atomRefs2="a9 a7" order="2"/> | |
| 38 | <bond atomRefs2="a1 a10" order="1"/> | |
| 39 | <bond atomRefs2="a2 a11" order="1"/> | |
| 40 | <bond atomRefs2="a3 a12" order="1"/> | |
| 41 | <bond atomRefs2="a5 a13" order="1"/> | |
| 42 | <bond atomRefs2="a9 a14" order="1"/> | |
| 43 | <bond atomRefs2="a8 a15" order="2"/> | |
| 44 | <bond atomRefs2="a15 a7" order="1"/> | |
| 45 | <bond atomRefs2="a15 a16" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">130.1466</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">130.0530982</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">48</scalar> | |
| 56 | </property> | |
| 57 | <property dictRef="cml:bp" title="Boiling point"> | |
| 58 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">243</scalar> | |
| 59 | </property> | |
| 60 | </propertyList> | |
| 61 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_quinoline"> | |
| 7 | <formula concise=" C 9 H 7 N 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H"/> | |
| 9 | <name convention="IUPAC">Quinoline</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.384415" y3="0.665946" z3="0.023000"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.284646" y3="-0.744039" z3="0.032378"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.059556" y3="-1.357619" z3="0.022595"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.124158" y3="-0.577603" z3="0.002866"/> | |
| 15 | <atom id="a5" elementType="C" x3="1.259704" y3="1.448891" z3="0.003937"/> | |
| 16 | <atom id="a6" elementType="C" x3="-0.020264" y3="0.830152" z3="-0.006454"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.523708" y3="-0.358925" z3="-0.026930"/> | |
| 18 | <atom id="a8" elementType="N" x3="-1.163279" y3="1.626858" z3="-0.025833"/> | |
| 19 | <atom id="a9" elementType="C" x3="-1.421380" y3="-1.165804" z3="-0.007950"/> | |
| 20 | <atom id="a10" elementType="H" x3="3.377981" y3="1.126582" z3="0.031224"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.202345" y3="-1.341389" z3="0.047624"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.975389" y3="-2.450101" z3="0.029781"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.331889" y3="2.542849" z3="-0.003405"/> | |
| 24 | <atom id="a14" elementType="C" x3="-2.356507" y3="1.055220" z3="-0.035559"/> | |
| 25 | <atom id="a15" elementType="H" x3="-3.535628" y3="-0.775729" z3="-0.035680"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.512387" y3="-2.257586" z3="-0.000852"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.218615" y3="1.732297" z3="-0.050740"/> | |
| 28 | </atomArray> | |
| 29 | <bondArray> | |
| 30 | <bond atomRefs2="a1 a2" order="2"/> | |
| 31 | <bond atomRefs2="a2 a3" order="1"/> | |
| 32 | <bond atomRefs2="a3 a4" order="2"/> | |
| 33 | <bond atomRefs2="a1 a5" order="1"/> | |
| 34 | <bond atomRefs2="a5 a6" order="2"/> | |
| 35 | <bond atomRefs2="a6 a4" order="1"/> | |
| 36 | <bond atomRefs2="a6 a8" order="1"/> | |
| 37 | <bond atomRefs2="a4 a9" order="1"/> | |
| 38 | <bond atomRefs2="a9 a7" order="2"/> | |
| 39 | <bond atomRefs2="a1 a10" order="1"/> | |
| 40 | <bond atomRefs2="a2 a11" order="1"/> | |
| 41 | <bond atomRefs2="a3 a12" order="1"/> | |
| 42 | <bond atomRefs2="a5 a13" order="1"/> | |
| 43 | <bond atomRefs2="a14 a7" order="1"/> | |
| 44 | <bond atomRefs2="a7 a15" order="1"/> | |
| 45 | <bond atomRefs2="a9 a16" order="1"/> | |
| 46 | <bond atomRefs2="a8 a14" order="2"/> | |
| 47 | <bond atomRefs2="a14 a17" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">129.1586</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">129.0578492</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:mp" title="Melting point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">-15</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:bp" title="Boiling point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">237</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_tetralin"> | |
| 7 | <formula concise=" C 10 H 12 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2"/> | |
| 9 | <name convention="IUPAC">Tetralin</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.771355" y3="0.737128" z3="0.137096"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.798308" y3="-0.627046" z3="-0.137111"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.609105" y3="-1.328870" z3="-0.275667"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.379478" y3="-0.677843" z3="-0.141217"/> | |
| 15 | <atom id="a5" elementType="C" x3="0.352365" y3="0.692182" z3="0.140679"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.555252" y3="1.391333" z3="0.275526"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.932287" y3="1.430719" z3="0.331980"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.134945" y3="0.683922" z3="-0.219491"/> | |
| 19 | <atom id="a9" elementType="C" x3="-2.105668" y3="-0.768031" z3="0.220768"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.875117" y3="-1.466251" z3="-0.332863"/> | |
| 21 | <atom id="a11" elementType="H" x3="3.707962" y3="1.293451" z3="0.244511"/> | |
| 22 | <atom id="a12" elementType="H" x3="3.756093" y3="-1.146059" z3="-0.244333"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.630563" y3="-2.402728" z3="-0.493283"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.534190" y3="2.465172" z3="0.493436"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.863843" y3="2.433134" z3="-0.135606"/> | |
| 26 | <atom id="a16" elementType="H" x3="-3.068680" y3="1.171951" z3="0.119944"/> | |
| 27 | <atom id="a17" elementType="H" x3="-3.019708" y3="-1.292859" z3="-0.117245"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.767018" y3="-2.466100" z3="0.132717"/> | |
| 29 | <atom id="a19" elementType="H" x3="-1.063368" y3="1.611755" z3="1.418661"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.148831" y3="0.742211" z3="-1.325770"/> | |
| 31 | <atom id="a21" elementType="H" x3="-2.115391" y3="-0.826892" z3="1.327049"/> | |
| 32 | <atom id="a22" elementType="H" x3="-0.999814" y3="-1.650278" z3="-1.419781"/> | |
| 33 | </atomArray> | |
| 34 | <bondArray> | |
| 35 | <bond atomRefs2="a1 a2" order="2"/> | |
| 36 | <bond atomRefs2="a2 a3" order="1"/> | |
| 37 | <bond atomRefs2="a3 a4" order="2"/> | |
| 38 | <bond atomRefs2="a4 a5" order="1"/> | |
| 39 | <bond atomRefs2="a5 a7" order="1"/> | |
| 40 | <bond atomRefs2="a7 a8" order="1"/> | |
| 41 | <bond atomRefs2="a8 a9" order="1"/> | |
| 42 | <bond atomRefs2="a9 a10" order="1"/> | |
| 43 | <bond atomRefs2="a4 a10" order="1"/> | |
| 44 | <bond atomRefs2="a6 a5" order="2"/> | |
| 45 | <bond atomRefs2="a1 a6" order="1"/> | |
| 46 | <bond atomRefs2="a1 a11" order="1"/> | |
| 47 | <bond atomRefs2="a2 a12" order="1"/> | |
| 48 | <bond atomRefs2="a3 a13" order="1"/> | |
| 49 | <bond atomRefs2="a6 a14" order="1"/> | |
| 50 | <bond atomRefs2="a7 a15" order="1"/> | |
| 51 | <bond atomRefs2="a8 a16" order="1"/> | |
| 52 | <bond atomRefs2="a9 a17" order="1"/> | |
| 53 | <bond atomRefs2="a10 a18" order="1"/> | |
| 54 | <bond atomRefs2="a7 a19" order="1"/> | |
| 55 | <bond atomRefs2="a8 a20" order="1"/> | |
| 56 | <bond atomRefs2="a9 a21" order="1"/> | |
| 57 | <bond atomRefs2="a10 a22" order="1"/> | |
| 58 | </bondArray> | |
| 59 | <propertyList> | |
| 60 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 61 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">132.2023</scalar> | |
| 62 | </property> | |
| 63 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 64 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">132.0939004</scalar> | |
| 65 | </property> | |
| 66 | <property dictRef="cml:mp" title="Melting point"> | |
| 67 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-36</scalar> | |
| 68 | </property> | |
| 69 | <property dictRef="cml:bp" title="Boiling point"> | |
| 70 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">208</scalar> | |
| 71 | </property> | |
| 72 | </propertyList> | |
| 73 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_7_9-dihydro-3H-purine-2_6_8-trione"> | |
| 7 | <formula concise=" C 5 H 4 N 4 O 3 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)"/> | |
| 9 | <name convention="IUPAC">7,9-Dihydro-3H-purine-2,6,8-trione</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="N" x3="2.121680" y3="0.646513" z3="-0.165095"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.100151" y3="-0.769291" z3="-0.012431"/> | |
| 13 | <atom id="a3" elementType="N" x3="0.851430" y3="-1.453427" z3="0.117660"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.319707" y3="-0.679739" z3="0.087519"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.298745" y3="0.695332" z3="-0.060906"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.932391" y3="1.452123" z3="-0.197879"/> | |
| 17 | <atom id="a7" elementType="N" x3="-1.646473" y3="1.167166" z3="-0.050392"/> | |
| 18 | <atom id="a8" elementType="C" x3="-2.510956" y3="0.055458" z3="0.107690"/> | |
| 19 | <atom id="a9" elementType="N" x3="-1.662631" y3="-1.109753" z3="0.194408"/> | |
| 20 | <atom id="a10" elementType="O" x3="3.136424" y3="-1.420897" z3="0.010324"/> | |
| 21 | <atom id="a11" elementType="O" x3="1.068513" y3="2.656319" z3="-0.333479"/> | |
| 22 | <atom id="a12" elementType="O" x3="-3.732982" y3="0.046749" z3="0.163665"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.014970" y3="1.085289" z3="-0.252914"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.817391" y3="-2.441229" z3="0.224596"/> | |
| 25 | <atom id="a15" elementType="H" x3="-1.909944" y3="2.116389" z3="-0.140767"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.961513" y3="-2.047003" z3="0.308002"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a3 a4" order="1"/> | |
| 32 | <bond atomRefs2="a4 a5" order="2"/> | |
| 33 | <bond atomRefs2="a1 a6" order="1"/> | |
| 34 | <bond atomRefs2="a6 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a7" order="1"/> | |
| 36 | <bond atomRefs2="a7 a8" order="1"/> | |
| 37 | <bond atomRefs2="a8 a9" order="1"/> | |
| 38 | <bond atomRefs2="a9 a4" order="1"/> | |
| 39 | <bond atomRefs2="a2 a10" order="2"/> | |
| 40 | <bond atomRefs2="a6 a11" order="2"/> | |
| 41 | <bond atomRefs2="a8 a12" order="2"/> | |
| 42 | <bond atomRefs2="a1 a13" order="1"/> | |
| 43 | <bond atomRefs2="a3 a14" order="1"/> | |
| 44 | <bond atomRefs2="a7 a15" order="1"/> | |
| 45 | <bond atomRefs2="a9 a16" order="1"/> | |
| 46 | </bondArray> | |
| 47 | <propertyList> | |
| 48 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 49 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">168.1103</scalar> | |
| 50 | </property> | |
| 51 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 52 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">168.0283400</scalar> | |
| 53 | </property> | |
| 54 | <property dictRef="cml:mp" title="Melting point"> | |
| 55 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar> | |
| 56 | </property> | |
| 57 | </propertyList> | |
| 58 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variable settings # | |
| 2 | ################################################################# | |
| 3 | set(LOCAL_TARGET styles) | |
| 4 | message(STATUS "Generating ${LOCAL_TARGET} Makefile") | |
| 5 | ||
| 6 | file(GLOB style_SRCS *.css) | |
| 7 | set(style_files "") | |
| 8 | ||
| 9 | add_custom_target(${LOCAL_TARGET} ALL) | |
| 10 | ||
| 11 | ################################################################# | |
| 12 | # style file handle # | |
| 13 | ################################################################# | |
| 14 | foreach(style_SRC_FILE ${style_SRCS}) | |
| 15 | get_filename_component(style_FILE ${style_SRC_FILE} NAME) | |
| 16 | ||
| 17 | add_custom_command(TARGET ${LOCAL_TARGET} | |
| 18 | COMMAND cp ${style_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${style_FILE} | |
| 19 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 20 | ) | |
| 21 | set(style_files ${style_files} ${style_FILE}) | |
| 22 | endforeach(style_SRC_FILE) | |
| 23 | ||
| 24 | ################################################################# | |
| 25 | # Install files # | |
| 26 | ################################################################# | |
| 27 | install(FILES ${style_files} DESTINATION ${SHARE_HOME}/styles) |
| 0 | body | |
| 1 | { | |
| 2 | font-family: arial,helvetica,sans-serif; | |
| 3 | color: #336699; | |
| 4 | background: #ddddff; | |
| 5 | width: 800px; | |
| 6 | margin: auto; | |
| 7 | padding: 0px; /* Fix Opera bug */ | |
| 8 | } | |
| 9 | ||
| 10 | h2 | |
| 11 | { | |
| 12 | font-size: 16px; | |
| 13 | margin: 2px; | |
| 14 | border-bottom: 1px solid black; | |
| 15 | } | |
| 16 | ||
| 17 | h3 | |
| 18 | { | |
| 19 | font-size: 14px; | |
| 20 | margin: 2px; | |
| 21 | border-bottom: 1px solid black; | |
| 22 | } | |
| 23 | ||
| 24 | ul#directory_list | |
| 25 | { | |
| 26 | list-style: none; | |
| 27 | } | |
| 28 | ||
| 29 | ul#directory_list li | |
| 30 | { | |
| 31 | padding: 5px; | |
| 32 | margin: 2px; | |
| 33 | background: #ddddff; | |
| 34 | border: 1px dashed black; | |
| 35 | } | |
| 36 | ||
| 37 | div#header | |
| 38 | { | |
| 39 | height: 96px; | |
| 40 | margin: 4px 0px 0px 0px; | |
| 41 | width: auto; | |
| 42 | border: 1px solid black; | |
| 43 | background-image: url("../images/header_bg.png"); | |
| 44 | } | |
| 45 | ||
| 46 | div#menu | |
| 47 | { | |
| 48 | color: #ffffff; | |
| 49 | background: #336699; | |
| 50 | margin-top: 4px; | |
| 51 | border: 1px solid black; | |
| 52 | height: 1.2em; | |
| 53 | padding: 2px; | |
| 54 | } | |
| 55 | ||
| 56 | div#main | |
| 57 | { | |
| 58 | background: #ffffff; | |
| 59 | margin-top: 4px; | |
| 60 | margin-bottom: 4px; | |
| 61 | padding: 4px; | |
| 62 | border: 1px solid black; | |
| 63 | } | |
| 64 | ||
| 65 | tr | |
| 66 | { | |
| 67 | width: 100px; | |
| 68 | vertical-align: top; | |
| 69 | } | |
| 70 | ||
| 71 | div.path | |
| 72 | { | |
| 73 | float: left; | |
| 74 | } | |
| 75 | ||
| 76 | div.index | |
| 77 | { | |
| 78 | float: right; | |
| 79 | } | |
| 80 | ||
| 81 | table.data | |
| 82 | { | |
| 83 | margin-right: auto; | |
| 84 | margin-left: auto; | |
| 85 | width: 100%; | |
| 86 | } | |
| 87 | ||
| 88 | .data th | |
| 89 | { | |
| 90 | border: 1px solid black; | |
| 91 | background: #ddddff; | |
| 92 | } | |
| 93 | ||
| 94 | .data td | |
| 95 | { | |
| 96 | padding: 4px; | |
| 97 | } | |
| 98 | ||
| 99 | div#molecule div | |
| 100 | { | |
| 101 | border: 1px dashed black; | |
| 102 | margin: 5px; | |
| 103 | padding: 5px; | |
| 104 | } | |
| 105 | ||
| 106 | div#structure | |
| 107 | { | |
| 108 | width: 300px; | |
| 109 | } | |
| 110 | ||
| 111 | #menu a | |
| 112 | { | |
| 113 | color: #ffffff; | |
| 114 | } | |
| 115 | ||
| 116 | div#footer | |
| 117 | { | |
| 118 | font-size: small; | |
| 119 | } | |
| 120 | ||
| 121 | div#footer p | |
| 122 | { | |
| 123 | margin: 0; | |
| 124 | } | |
| 125 | ||
| 126 | img | |
| 127 | { | |
| 128 | margin-left: 0px; | |
| 129 | margin-right: 0px; | |
| 130 | width: auto; | |
| 131 | border: 0px; | |
| 132 | vertical-align: text-bottom; | |
| 133 | } | |
| 134 | div#structure | |
| 135 | { | |
| 136 | } | |
| 137 | ||
| 138 | div#download | |
| 139 | { | |
| 140 | } | |
| 141 | ||
| 142 | div#inchi | |
| 143 | { | |
| 144 | clear: both; | |
| 145 | } | |
| 146 | ||
| 147 | span.inchi | |
| 148 | { | |
| 149 | font-family: courier, fixed, monospace; | |
| 150 | } | |
| 151 | ||
| 152 | span.smiles | |
| 153 | { | |
| 154 | font-family: courier, fixed, monospace; | |
| 155 | } |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "sulfones") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_benzenesulfonic_acid"> | |
| 7 | <formula concise=" C 6 H 6 O 3 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)"/> | |
| 9 | <name convention="IUPAC">Benzenesulfonic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.291485" y3="0.251742" z3="-0.248388"/> | |
| 12 | <atom id="a2" elementType="S" x3="-1.502162" y3="1.491421" z3="-0.609545"/> | |
| 13 | <atom id="a3" elementType="O" x3="-1.956549" y3="1.914797" z3="0.958272"/> | |
| 14 | <atom id="a4" elementType="O" x3="-2.664380" y3="0.925384" z3="-1.228289"/> | |
| 15 | <atom id="a5" elementType="O" x3="-0.904232" y3="2.687710" z3="-1.146137"/> | |
| 16 | <atom id="a6" elementType="C" x3="1.065604" y3="0.577096" z3="-0.164249"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.673704" y3="-1.077166" z3="-0.042922"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.033295" y3="2.842531" z3="1.132861"/> | |
| 19 | <atom id="a9" elementType="C" x3="2.014665" y3="-0.398363" z3="0.115915"/> | |
| 20 | <atom id="a10" elementType="C" x3="0.273599" y3="-2.054592" z3="0.238371"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.620236" y3="-1.716795" z3="0.319133"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.387796" y3="1.614763" z3="-0.328197"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.734932" y3="-1.354236" z3="-0.110189"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.074175" y3="-0.126875" z3="0.176136"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.043018" y3="-3.091324" z3="0.396079"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.367683" y3="-2.486094" z3="0.541150"/> | |
| 27 | </atomArray> | |
| 28 | <bondArray> | |
| 29 | <bond atomRefs2="a1 a2" order="1"/> | |
| 30 | <bond atomRefs2="a2 a3" order="1"/> | |
| 31 | <bond atomRefs2="a2 a4" order="2"/> | |
| 32 | <bond atomRefs2="a2 a5" order="2"/> | |
| 33 | <bond atomRefs2="a1 a6" order="1"/> | |
| 34 | <bond atomRefs2="a1 a7" order="2"/> | |
| 35 | <bond atomRefs2="a3 a8" order="1"/> | |
| 36 | <bond atomRefs2="a6 a9" order="2"/> | |
| 37 | <bond atomRefs2="a7 a10" order="1"/> | |
| 38 | <bond atomRefs2="a9 a11" order="1"/> | |
| 39 | <bond atomRefs2="a11 a10" order="2"/> | |
| 40 | <bond atomRefs2="a6 a12" order="1"/> | |
| 41 | <bond atomRefs2="a7 a13" order="1"/> | |
| 42 | <bond atomRefs2="a9 a14" order="1"/> | |
| 43 | <bond atomRefs2="a10 a15" order="1"/> | |
| 44 | <bond atomRefs2="a11 a16" order="1"/> | |
| 45 | </bondArray> | |
| 46 | <propertyList> | |
| 47 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">158.1750</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">158.0037651</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:mp" title="Melting point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">47</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Sulfones</title> | |
| 4 | <title xml:lang="de">Sulfone</title> | |
| 5 | <title xml:lang="es">Sulfonas</title> | |
| 6 | <title xml:lang="fr">Sulfones</title> | |
| 7 | <title xml:lang="nl">Sulfonen</title> | |
| 8 | <title xml:lang="tw">Sulfones 碸 </title> | |
| 9 | <entry id="CS_4-methylbenzenesulfonic_acid"> | |
| 10 | <name xml:lang="en">p-Toluenesulfonic acid</name> | |
| 11 | <name xml:lang="fr">Acide p-toluènesulfonique</name> | |
| 12 | <name xml:lang="tw">p-Toluenesulfonic acid 對-甲苯磺酸</name> | |
| 13 | <filename>p-toluenesulfonic_acid</filename> | |
| 14 | <synonym xml:lang="en">4-Methylbenzenesulfonic acid</synonym> | |
| 15 | <synonym xml:lang="fr">Acide 4-méthylbenzènesulfonique</synonym> | |
| 16 | <synonym xml:lang="tw">4-Methylbenzenesulfonic acid 4-甲基苯磺酸</synonym> | |
| 17 | <abbrev>PTSA</abbrev> | |
| 18 | <authors>Jerome Pansanel</authors> | |
| 19 | <date>2006-11-22</date> | |
| 20 | </entry> | |
| 21 | <entry id="CS_benzenesulfonic_acid"> | |
| 22 | <name xml:lang="en">Benzenesulfonic acid</name> | |
| 23 | <name xml:lang="fr">Acide benzènesulfonique</name> | |
| 24 | <name xml:lang="tw">Benzenesulfonic acid 苯磺酸</name> | |
| 25 | <filename>benzenesulfonic_acid</filename> | |
| 26 | <authors>Jerome Pansanel</authors> | |
| 27 | <date>2006-11-22</date> | |
| 28 | </entry> | |
| 29 | <entry id="CS_methanesulfonic_acid"> | |
| 30 | <name xml:lang="en">Methanesulfonic acid</name> | |
| 31 | <name xml:lang="fr">Acide méthanesulfonique</name> | |
| 32 | <name xml:lang="tw">Methanesulfonic acid 甲磺酸</name> | |
| 33 | <filename>methanesulfonic_acid</filename> | |
| 34 | <synonym xml:lang="en">Methylsulfonic acid</synonym> | |
| 35 | <synonym xml:lang="fr">Acide méthylsulfonique</synonym> | |
| 36 | <synonym xml:lang="tw">Methylsulfonic acid 甲磺酸</synonym> | |
| 37 | <abbrev>MSA</abbrev> | |
| 38 | <authors>Jerome Pansanel</authors> | |
| 39 | <date>2006-11-22</date> | |
| 40 | </entry> | |
| 41 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methanesulfonic_acid"> | |
| 7 | <formula concise=" C 1 H 4 O 3 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)"/> | |
| 9 | <name convention="IUPAC">Methanesulfonic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.879844" y3="-0.734335" z3="-0.071976"/> | |
| 12 | <atom id="a2" elementType="S" x3="-0.446856" y3="0.397793" z3="-0.427434"/> | |
| 13 | <atom id="a3" elementType="O" x3="-0.756837" y3="0.948291" z3="1.135834"/> | |
| 14 | <atom id="a4" elementType="O" x3="-1.644323" y3="-0.294283" z3="-0.823307"/> | |
| 15 | <atom id="a5" elementType="O" x3="0.019115" y3="1.523276" z3="-1.182424"/> | |
| 16 | <atom id="a6" elementType="H" x3="-1.653274" y3="1.178880" z3="1.334175"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.591714" y3="-1.786252" z3="-0.213678"/> | |
| 18 | <atom id="a8" elementType="H" x3="1.252038" y3="-0.664415" z3="0.961650"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.758578" y3="-0.568956" z3="-0.712839"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="1"/> | |
| 23 | <bond atomRefs2="a2 a3" order="1"/> | |
| 24 | <bond atomRefs2="a2 a4" order="2"/> | |
| 25 | <bond atomRefs2="a2 a5" order="2"/> | |
| 26 | <bond atomRefs2="a3 a6" order="1"/> | |
| 27 | <bond atomRefs2="a1 a7" order="1"/> | |
| 28 | <bond atomRefs2="a1 a8" order="1"/> | |
| 29 | <bond atomRefs2="a1 a9" order="1"/> | |
| 30 | </bondArray> | |
| 31 | <propertyList> | |
| 32 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 33 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">96.1057</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 36 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">95.9881150</scalar> | |
| 37 | </property> | |
| 38 | <property dictRef="cml:mp" title="Melting point"> | |
| 39 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">20</scalar> | |
| 40 | </property> | |
| 41 | </propertyList> | |
| 42 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_4-methylbenzenesulfonic_acid"> | |
| 7 | <formula concise=" C 7 H 8 O 3 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)"/> | |
| 9 | <name convention="IUPAC">4-Methylbenzenesulfonic acid</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="-0.750505" y3="0.761806" z3="-0.369066"/> | |
| 12 | <atom id="a2" elementType="S" x3="-1.950671" y3="2.007561" z3="-0.732126"/> | |
| 13 | <atom id="a3" elementType="O" x3="-2.486225" y3="2.357889" z3="0.828425"/> | |
| 14 | <atom id="a4" elementType="O" x3="-3.077845" y3="1.464777" z3="-1.432573"/> | |
| 15 | <atom id="a5" elementType="O" x3="-1.337845" y3="3.231905" z3="-1.183889"/> | |
| 16 | <atom id="a6" elementType="C" x3="0.598610" y3="1.088626" z3="-0.206123"/> | |
| 17 | <atom id="a7" elementType="C" x3="-1.130347" y3="-0.578161" z3="-0.240109"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.575248" y3="3.276697" z3="1.040449"/> | |
| 19 | <atom id="a9" elementType="C" x3="1.542094" y3="0.109538" z3="0.076145"/> | |
| 20 | <atom id="a10" elementType="C" x3="-0.192338" y3="-1.561128" z3="0.042259"/> | |
| 21 | <atom id="a11" elementType="C" x3="1.153496" y3="-1.224665" z3="0.204548"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.921208" y3="2.134047" z3="-0.309464"/> | |
| 23 | <atom id="a13" elementType="H" x3="-2.184808" y3="-0.858643" z3="-0.369867"/> | |
| 24 | <atom id="a14" elementType="H" x3="2.595731" y3="0.387579" z3="0.197542"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.506219" y3="-2.606891" z3="0.138213"/> | |
| 26 | <atom id="a16" elementType="C" x3="2.149183" y3="-2.281224" z3="0.513852"/> | |
| 27 | <atom id="a17" elementType="H" x3="3.181034" y3="-1.908183" z3="0.471525"/> | |
| 28 | <atom id="a18" elementType="H" x3="2.068308" y3="-3.118463" z3="-0.192448"/> | |
| 29 | <atom id="a19" elementType="H" x3="1.982387" y3="-2.683066" z3="1.522705"/> | |
| 30 | </atomArray> | |
| 31 | <bondArray> | |
| 32 | <bond atomRefs2="a1 a2" order="1"/> | |
| 33 | <bond atomRefs2="a2 a3" order="1"/> | |
| 34 | <bond atomRefs2="a2 a4" order="2"/> | |
| 35 | <bond atomRefs2="a2 a5" order="2"/> | |
| 36 | <bond atomRefs2="a1 a6" order="1"/> | |
| 37 | <bond atomRefs2="a1 a7" order="2"/> | |
| 38 | <bond atomRefs2="a3 a8" order="1"/> | |
| 39 | <bond atomRefs2="a6 a9" order="2"/> | |
| 40 | <bond atomRefs2="a7 a10" order="1"/> | |
| 41 | <bond atomRefs2="a9 a11" order="1"/> | |
| 42 | <bond atomRefs2="a11 a10" order="2"/> | |
| 43 | <bond atomRefs2="a6 a12" order="1"/> | |
| 44 | <bond atomRefs2="a7 a13" order="1"/> | |
| 45 | <bond atomRefs2="a9 a14" order="1"/> | |
| 46 | <bond atomRefs2="a10 a15" order="1"/> | |
| 47 | <bond atomRefs2="a11 a16" order="1"/> | |
| 48 | <bond atomRefs2="a16 a17" order="1"/> | |
| 49 | <bond atomRefs2="a16 a18" order="1"/> | |
| 50 | <bond atomRefs2="a16 a19" order="1"/> | |
| 51 | </bondArray> | |
| 52 | <propertyList> | |
| 53 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">172.2016</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">172.0194151</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:mp" title="Melting point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">104</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:bp" title="Boiling point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">140</scalar> | |
| 64 | </property> | |
| 65 | </propertyList> | |
| 66 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "sulfoxides") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methylsulfinylmethane"> | |
| 7 | <formula concise=" C 2 H 6 O 1 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H6OS/c1-4(2)3/h1-2H3"/> | |
| 9 | <name convention="IUPAC">Methylsulfinylmethane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.359080" y3="0.298313" z3="0.164941"/> | |
| 12 | <atom id="a2" elementType="S" x3="-0.297448" y3="0.985458" z3="-0.134860"/> | |
| 13 | <atom id="a3" elementType="C" x3="-1.209899" y3="-0.558836" z3="-0.432287"/> | |
| 14 | <atom id="a4" elementType="O" x3="-0.781814" y3="1.460352" z3="1.266649"/> | |
| 15 | <atom id="a5" elementType="H" x3="2.082498" y3="1.117632" z3="0.257632"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.678490" y3="-0.333247" z3="-0.671256"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.437418" y3="-0.297680" z3="1.081697"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.745511" y3="-1.139653" z3="-1.236744"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.235197" y3="-0.322760" z3="-0.742349"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.287616" y3="-1.209578" z3="0.446577"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a2 a3" order="1"/> | |
| 25 | <bond atomRefs2="a2 a4" order="2"/> | |
| 26 | <bond atomRefs2="a1 a5" order="1"/> | |
| 27 | <bond atomRefs2="a1 a6" order="1"/> | |
| 28 | <bond atomRefs2="a1 a7" order="1"/> | |
| 29 | <bond atomRefs2="a3 a8" order="1"/> | |
| 30 | <bond atomRefs2="a3 a9" order="1"/> | |
| 31 | <bond atomRefs2="a3 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">78.1334</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">78.0139358</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">18</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:bp" title="Boiling point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">189</scalar> | |
| 45 | </property> | |
| 46 | </propertyList> | |
| 47 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Sulfoxides</title> | |
| 4 | <title xml:lang="de">Sulfoxide</title> | |
| 5 | <title xml:lang="es">Sulfóxidos</title> | |
| 6 | <title xml:lang="fr">Sulfoxydes</title> | |
| 7 | <title xml:lang="nl">Sulfoxides</title> | |
| 8 | <title xml:lang="tw">Sulfoxides 亞碸類</title> | |
| 9 | <entry id="CS_methylsulfinylmethane"> | |
| 10 | <name xml:lang="en">Dimethyl sulfoxide</name> | |
| 11 | <name xml:lang="fr">Diméthylsulfoxyde</name> | |
| 12 | <name xml:lang="tw">Dimethyl sulfoxide 二甲亞碸</name> | |
| 13 | <filename>dimethyl_sulfoxide</filename> | |
| 14 | <synonym xml:lang="en">Methylsulfinylmethane</synonym> | |
| 15 | <synonym xml:lang="fr">Méthylsulfinylméthane</synonym> | |
| 16 | <synonym xml:lang="tw">Methylsulfinylmethane 甲基亞磺醯基甲烷</synonym> | |
| 17 | <abbrev>DMSO</abbrev> | |
| 18 | <authors>Jerome Pansanel</authors> | |
| 19 | <date>2006-11-22</date> | |
| 20 | </entry> | |
| 21 | </index> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "thioethers") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Thioethers</title> | |
| 4 | <title xml:lang="de">Thioether</title> | |
| 5 | <title xml:lang="es">Tioéters</title> | |
| 6 | <title xml:lang="fr">Thioéthers</title> | |
| 7 | <title xml:lang="nl">Thioethers</title> | |
| 8 | <title xml:lang="tw">Thioethers 硫醚類</title> | |
| 9 | <entry id="CS_thiepin"> | |
| 10 | <name xml:lang="en">Thiepin</name> | |
| 11 | <name xml:lang="fr">Thiépine</name> | |
| 12 | <name xml:lang="tw">Thiepin 暫譯為: 一硫柒圜 (含硫雜環)</name> | |
| 13 | <filename>thiepin</filename> | |
| 14 | <authors>Jerome Pansanel</authors> | |
| 15 | <date>2006-07-31</date> | |
| 16 | </entry> | |
| 17 | <entry id="CS_thiophene"> | |
| 18 | <name xml:lang="en">Thiophene</name> | |
| 19 | <name xml:lang="fr">Thiophène</name> | |
| 20 | <name xml:lang="tw">Thiophene 噻吩/一硫二烯伍圜</name> | |
| 21 | <filename>thiophene</filename> | |
| 22 | <authors>Jerome Pansanel</authors> | |
| 23 | <date>2006-07-31</date> | |
| 24 | </entry> | |
| 25 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_thiepin"> | |
| 7 | <formula concise=" C 6 H 6 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H6S/c1-2-4-6-7-5-3-1/h1-6H"/> | |
| 9 | <name convention="IUPAC">Thiepin</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="S" x3="0.874696" y3="1.982672" z3="0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.771493" y3="0.500591" z3="0.000000"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.428177" y3="-0.787960" z3="0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.113191" y3="-1.400140" z3="0.000000"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.110464" y3="-0.860424" z3="0.000000"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.544798" y3="0.523551" z3="0.000000"/> | |
| 17 | <atom id="a7" elementType="C" x3="-0.824510" y3="1.645855" z3="0.000000"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.845117" y3="0.746157" z3="0.000000"/> | |
| 19 | <atom id="a9" elementType="H" x3="2.246887" y3="-1.522541" z3="0.000000"/> | |
| 20 | <atom id="a10" elementType="H" x3="0.161039" y3="-2.499215" z3="0.000000"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.954449" y3="-1.566020" z3="0.000000"/> | |
| 22 | <atom id="a12" elementType="H" x3="-2.639273" y3="0.633225" z3="0.000000"/> | |
| 23 | <atom id="a13" elementType="H" x3="-1.367106" y3="2.604249" z3="0.000000"/> | |
| 24 | </atomArray> | |
| 25 | <bondArray> | |
| 26 | <bond atomRefs2="a1 a2" order="1"/> | |
| 27 | <bond atomRefs2="a2 a3" order="2"/> | |
| 28 | <bond atomRefs2="a3 a4" order="1"/> | |
| 29 | <bond atomRefs2="a4 a5" order="2"/> | |
| 30 | <bond atomRefs2="a5 a6" order="1"/> | |
| 31 | <bond atomRefs2="a6 a7" order="2"/> | |
| 32 | <bond atomRefs2="a7 a1" order="1"/> | |
| 33 | <bond atomRefs2="a2 a8" order="1"/> | |
| 34 | <bond atomRefs2="a3 a9" order="1"/> | |
| 35 | <bond atomRefs2="a4 a10" order="1"/> | |
| 36 | <bond atomRefs2="a5 a11" order="1"/> | |
| 37 | <bond atomRefs2="a6 a12" order="1"/> | |
| 38 | <bond atomRefs2="a7 a13" order="1"/> | |
| 39 | </bondArray> | |
| 40 | <propertyList> | |
| 41 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">110.1768</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">110.0190212</scalar> | |
| 46 | </property> | |
| 47 | </propertyList> | |
| 48 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_thiophene"> | |
| 7 | <formula concise=" C 4 H 4 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H4S/c1-2-4-5-3-1/h1-4H"/> | |
| 9 | <name convention="IUPAC">Thiophene</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.126214" y3="0.765886" z3="0.000000"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.819345" y3="-0.564955" z3="0.000000"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.598383" y3="-0.795127" z3="0.000000"/> | |
| 14 | <atom id="a4" elementType="C" x3="-1.310706" y3="0.370165" z3="0.000000"/> | |
| 15 | <atom id="a5" elementType="S" x3="-0.285330" y3="1.757144" z3="0.000000"/> | |
| 16 | <atom id="a6" elementType="H" x3="2.130424" y3="1.185837" z3="0.000000"/> | |
| 17 | <atom id="a7" elementType="H" x3="1.548377" y3="-1.375303" z3="0.000000"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.033768" y3="-1.794407" z3="0.000000"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.396173" y3="0.450760" z3="0.000000"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="2"/> | |
| 23 | <bond atomRefs2="a2 a3" order="1"/> | |
| 24 | <bond atomRefs2="a3 a4" order="2"/> | |
| 25 | <bond atomRefs2="a4 a5" order="1"/> | |
| 26 | <bond atomRefs2="a5 a1" order="1"/> | |
| 27 | <bond atomRefs2="a1 a6" order="1"/> | |
| 28 | <bond atomRefs2="a2 a7" order="1"/> | |
| 29 | <bond atomRefs2="a3 a8" order="1"/> | |
| 30 | <bond atomRefs2="a4 a9" order="1"/> | |
| 31 | </bondArray> | |
| 32 | <propertyList> | |
| 33 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 34 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">84.1396</scalar> | |
| 35 | </property> | |
| 36 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 37 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">84.0033711</scalar> | |
| 38 | </property> | |
| 39 | <property dictRef="cml:mp" title="Melting point"> | |
| 40 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-38</scalar> | |
| 41 | </property> | |
| 42 | <property dictRef="cml:bp" title="Boiling point"> | |
| 43 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">84</scalar> | |
| 44 | </property> | |
| 45 | </propertyList> | |
| 46 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_2-methylproprane-2-thiol"> | |
| 7 | <formula concise=" C 4 H 10 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10S/c1-4(2,3)5/h5H,1-3H3"/> | |
| 9 | <name convention="IUPAC">2-Methylproprane-2-thiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.261254" y3="0.458280" z3="0.507662"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.061608" y3="0.126908" z3="-0.169729"/> | |
| 13 | <atom id="a3" elementType="S" x3="-0.619315" y3="1.531290" z3="-1.248898"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.039603" y3="0.706420" z3="-0.226344"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.162995" y3="1.311166" z3="1.192769"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.112683" y3="-0.195544" z3="0.883793"/> | |
| 17 | <atom id="a7" elementType="C" x3="0.114785" y3="-1.056022" z3="-1.112297"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.737671" y3="2.469717" z3="-0.345234"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.623996" y3="-0.395190" z3="1.097288"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.084153" y3="-0.427799" z3="0.427254"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.260903" y3="0.642723" z3="1.577906"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.812896" y3="-1.067083" z3="1.482291"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.451314" y3="-1.945842" z3="-0.562453"/> | |
| 24 | <atom id="a14" elementType="H" x3="0.862395" y3="-0.844547" z3="-1.888947"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.827112" y3="-1.314477" z3="-1.615061"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a1 a4" order="1"/> | |
| 31 | <bond atomRefs2="a1 a5" order="1"/> | |
| 32 | <bond atomRefs2="a2 a6" order="1"/> | |
| 33 | <bond atomRefs2="a2 a7" order="1"/> | |
| 34 | <bond atomRefs2="a3 a8" order="1"/> | |
| 35 | <bond atomRefs2="a1 a9" order="1"/> | |
| 36 | <bond atomRefs2="a6 a10" order="1"/> | |
| 37 | <bond atomRefs2="a6 a11" order="1"/> | |
| 38 | <bond atomRefs2="a6 a12" order="1"/> | |
| 39 | <bond atomRefs2="a7 a13" order="1"/> | |
| 40 | <bond atomRefs2="a7 a14" order="1"/> | |
| 41 | <bond atomRefs2="a7 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">90.1872</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">90.0503213</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">0</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">64</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "thiols") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_R_butane-2-thiol"> | |
| 7 | <formula concise=" C 4 H 10 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1"/> | |
| 9 | <name convention="IUPAC">(R)-Butane-2-thiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.726526" y3="0.150050" z3="0.397928"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.566513" y3="-0.273104" z3="-0.294814"/> | |
| 13 | <atom id="a3" elementType="S" x3="-1.252283" y3="1.001474" z3="-1.426742"/> | |
| 14 | <atom id="a4" elementType="C" x3="1.900209" y3="0.223465" z3="-0.552749"/> | |
| 15 | <atom id="a5" elementType="H" x3="0.580356" y3="1.125863" z3="0.903810"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.590262" y3="-0.720024" z3="0.731493"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.461193" y3="1.978563" z3="-0.581969"/> | |
| 18 | <atom id="a8" elementType="H" x3="0.954309" y3="-0.571225" z3="1.209605"/> | |
| 19 | <atom id="a9" elementType="H" x3="-2.542197" y3="-0.994920" z3="0.258130"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.800550" y3="0.068764" z3="1.466898"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.235428" y3="-1.598140" z3="1.288714"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.349155" y3="-1.120526" z3="-0.989805"/> | |
| 23 | <atom id="a13" elementType="H" x3="2.803833" y3="0.571443" z3="-0.036357"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.703564" y3="0.915641" z3="-1.383327"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.128785" y3="-0.757323" z3="-0.990815"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a2 a3" order="1"/> | |
| 30 | <bond atomRefs2="a1 a4" order="1"/> | |
| 31 | <bond atomRefs2="a1 a5" order="1"/> | |
| 32 | <bond atomRefs2="a2 a6" order="1"/> | |
| 33 | <bond atomRefs2="a3 a7" order="1"/> | |
| 34 | <bond atomRefs2="a1 a8" order="1"/> | |
| 35 | <bond atomRefs2="a6 a9" order="1"/> | |
| 36 | <bond atomRefs2="a6 a10" order="1"/> | |
| 37 | <bond atomRefs2="a6 a11" order="1"/> | |
| 38 | <bond atomRefs2="a2 a12" order="1"/> | |
| 39 | <bond atomRefs2="a4 a13" order="1"/> | |
| 40 | <bond atomRefs2="a4 a14" order="1"/> | |
| 41 | <bond atomRefs2="a4 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">90.1872</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">85</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_butane-1-thiol"> | |
| 7 | <formula concise=" C 4 H 10 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3"/> | |
| 9 | <name convention="IUPAC">Butane-1-thiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.404510" y3="0.061877" z3="0.285046"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.887794" y3="-0.330400" z3="-0.415581"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.506644" y3="0.339990" z3="-0.718885"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.231544" y3="0.955456" z3="0.918884"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.991797" y3="-0.603955" z3="0.580497"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.715243" y3="-0.742925" z3="0.981686"/> | |
| 17 | <atom id="a7" elementType="H" x3="-2.923279" y3="-0.886187" z3="0.073546"/> | |
| 18 | <atom id="a8" elementType="H" x3="-2.208476" y3="0.277860" z3="1.198171"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.728085" y3="-1.423086" z3="1.262804"/> | |
| 20 | <atom id="a10" elementType="H" x3="-0.717082" y3="-1.225051" z3="-1.047007"/> | |
| 21 | <atom id="a11" elementType="S" x3="3.119294" y3="0.740567" z3="0.017044"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.191016" y3="1.137807" z3="-1.416360"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.694425" y3="-0.555005" z3="-1.343955"/> | |
| 24 | <atom id="a14" elementType="H" x3="-1.198320" y3="0.471892" z3="-1.114348"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.792157" y3="1.781160" z3="0.738458"/> | |
| 26 | </atomArray> | |
| 27 | <bondArray> | |
| 28 | <bond atomRefs2="a1 a2" order="1"/> | |
| 29 | <bond atomRefs2="a1 a3" order="1"/> | |
| 30 | <bond atomRefs2="a1 a4" order="1"/> | |
| 31 | <bond atomRefs2="a2 a5" order="1"/> | |
| 32 | <bond atomRefs2="a1 a6" order="1"/> | |
| 33 | <bond atomRefs2="a5 a7" order="1"/> | |
| 34 | <bond atomRefs2="a5 a8" order="1"/> | |
| 35 | <bond atomRefs2="a5 a9" order="1"/> | |
| 36 | <bond atomRefs2="a2 a10" order="1"/> | |
| 37 | <bond atomRefs2="a3 a11" order="1"/> | |
| 38 | <bond atomRefs2="a3 a12" order="1"/> | |
| 39 | <bond atomRefs2="a3 a13" order="1"/> | |
| 40 | <bond atomRefs2="a2 a14" order="1"/> | |
| 41 | <bond atomRefs2="a11 a15" order="1"/> | |
| 42 | </bondArray> | |
| 43 | <propertyList> | |
| 44 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 45 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">90.1872</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 48 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">90.0503213</scalar> | |
| 49 | </property> | |
| 50 | <property dictRef="cml:mp" title="Melting point"> | |
| 51 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-116</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:bp" title="Boiling point"> | |
| 54 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">98</scalar> | |
| 55 | </property> | |
| 56 | </propertyList> | |
| 57 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethane-1_2-dithiol"> | |
| 7 | <formula concise=" C 2 H 6 S 2 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H6S2/c3-1-2-4/h3-4H,1-2H2"/> | |
| 9 | <name convention="IUPAC">Ethane-1,2-dithiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="S" x3="1.261175" y3="-1.018970" z3="1.534539"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.669001" y3="0.179211" z3="0.304025"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.668799" y3="-0.179359" z3="-0.304425"/> | |
| 14 | <atom id="a4" elementType="S" x3="-1.261125" y3="1.019712" z3="-1.534061"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.466197" y3="-2.057406" z3="0.766432"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.421527" y3="0.335953" z3="-0.491571"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.602913" y3="1.139151" z3="0.853937"/> | |
| 18 | <atom id="a8" elementType="H" x3="-1.421505" y3="-0.336670" z3="0.490868"/> | |
| 19 | <atom id="a9" elementType="H" x3="-0.602631" y3="-1.138953" z3="-0.854845"/> | |
| 20 | <atom id="a10" elementType="H" x3="-1.466753" y3="2.057330" z3="-0.764901"/> | |
| 21 | </atomArray> | |
| 22 | <bondArray> | |
| 23 | <bond atomRefs2="a1 a2" order="1"/> | |
| 24 | <bond atomRefs2="a2 a3" order="1"/> | |
| 25 | <bond atomRefs2="a3 a4" order="1"/> | |
| 26 | <bond atomRefs2="a1 a5" order="1"/> | |
| 27 | <bond atomRefs2="a2 a6" order="1"/> | |
| 28 | <bond atomRefs2="a2 a7" order="1"/> | |
| 29 | <bond atomRefs2="a3 a8" order="1"/> | |
| 30 | <bond atomRefs2="a3 a9" order="1"/> | |
| 31 | <bond atomRefs2="a4 a10" order="1"/> | |
| 32 | </bondArray> | |
| 33 | <propertyList> | |
| 34 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 35 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">94.1990</scalar> | |
| 36 | </property> | |
| 37 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 38 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">93.9910922</scalar> | |
| 39 | </property> | |
| 40 | <property dictRef="cml:mp" title="Melting point"> | |
| 41 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-41</scalar> | |
| 42 | </property> | |
| 43 | <property dictRef="cml:bp" title="Boiling point"> | |
| 44 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">145</scalar> | |
| 45 | </property> | |
| 46 | </propertyList> | |
| 47 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_ethanethiol"> | |
| 7 | <formula concise=" C 2 H 6 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C2H6S/c1-2-3/h3H,2H2,1H3"/> | |
| 9 | <name convention="IUPAC">Ethanethiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.943975" y3="-0.102603" z3="-0.075122"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.402355" y3="0.548541" z3="0.115926"/> | |
| 13 | <atom id="a3" elementType="S" x3="-1.812718" y3="-0.398119" z3="-0.534662"/> | |
| 14 | <atom id="a4" elementType="H" x3="1.014778" y3="-1.059179" z3="0.460340"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.747916" y3="0.542792" z3="0.303883"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.157340" y3="-0.302371" z3="-1.133870"/> | |
| 17 | <atom id="a7" elementType="H" x3="-0.444212" y3="1.516790" z3="-0.419752"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.560877" y3="0.783596" z3="1.184174"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.643847" y3="-1.529447" z3="0.099083"/> | |
| 20 | </atomArray> | |
| 21 | <bondArray> | |
| 22 | <bond atomRefs2="a1 a2" order="1"/> | |
| 23 | <bond atomRefs2="a2 a3" order="1"/> | |
| 24 | <bond atomRefs2="a1 a4" order="1"/> | |
| 25 | <bond atomRefs2="a1 a5" order="1"/> | |
| 26 | <bond atomRefs2="a1 a6" order="1"/> | |
| 27 | <bond atomRefs2="a2 a7" order="1"/> | |
| 28 | <bond atomRefs2="a2 a8" order="1"/> | |
| 29 | <bond atomRefs2="a3 a9" order="1"/> | |
| 30 | </bondArray> | |
| 31 | <propertyList> | |
| 32 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 33 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">62.1340</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 36 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">62.0190212</scalar> | |
| 37 | </property> | |
| 38 | <property dictRef="cml:mp" title="Melting point"> | |
| 39 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">-146</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:bp" title="Boiling point"> | |
| 42 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">35</scalar> | |
| 43 | </property> | |
| 44 | </propertyList> | |
| 45 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_heptane-1-thiol"> | |
| 7 | <formula concise=" C 7 H 16 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3"/> | |
| 9 | <name convention="IUPAC">Heptane-1-thiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="4.043127" y3="-0.247968" z3="-0.052354"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.773911" y3="0.573665" z3="-0.043725"/> | |
| 13 | <atom id="a3" elementType="C" x3="1.538112" y3="-0.311521" z3="-0.018689"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.263513" y3="0.516660" z3="-0.008910"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.970471" y3="-0.370660" z3="0.015929"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.244117" y3="0.461611" z3="0.027146"/> | |
| 17 | <atom id="a7" elementType="C" x3="-3.471441" y3="-0.428714" z3="0.051057"/> | |
| 18 | <atom id="a8" elementType="S" x3="-4.962248" y3="0.624502" z3="0.068489"/> | |
| 19 | <atom id="a9" elementType="H" x3="4.117390" y3="-0.888353" z3="0.836690"/> | |
| 20 | <atom id="a10" elementType="H" x3="4.094774" y3="-0.904336" z3="-0.931267"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.745302" y3="1.235158" z3="-0.932473"/> | |
| 22 | <atom id="a12" elementType="H" x3="2.768578" y3="1.252922" z3="0.831989"/> | |
| 23 | <atom id="a13" elementType="H" x3="1.566787" y3="-0.974443" z3="0.869570"/> | |
| 24 | <atom id="a14" elementType="H" x3="1.542692" y3="-0.990377" z3="-0.895259"/> | |
| 25 | <atom id="a15" elementType="H" x3="0.235500" y3="1.179124" z3="-0.897618"/> | |
| 26 | <atom id="a16" elementType="H" x3="0.259498" y3="1.195529" z3="0.867800"/> | |
| 27 | <atom id="a17" elementType="H" x3="-0.941881" y3="-1.034033" z3="0.903936"/> | |
| 28 | <atom id="a18" elementType="H" x3="-0.966945" y3="-1.048261" z3="-0.861697"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.271868" y3="1.124351" z3="-0.861859"/> | |
| 30 | <atom id="a20" elementType="H" x3="-2.247345" y3="1.138380" z3="0.905985"/> | |
| 31 | <atom id="a21" elementType="H" x3="-3.451250" y3="-1.089158" z3="0.937069"/> | |
| 32 | <atom id="a22" elementType="H" x3="-3.478510" y3="-1.098612" z3="-0.827997"/> | |
| 33 | <atom id="a23" elementType="H" x3="-5.876226" y3="-0.309351" z3="0.085763"/> | |
| 34 | <atom id="a24" elementType="H" x3="4.933121" y3="0.393885" z3="-0.069575"/> | |
| 35 | </atomArray> | |
| 36 | <bondArray> | |
| 37 | <bond atomRefs2="a1 a2" order="1"/> | |
| 38 | <bond atomRefs2="a2 a3" order="1"/> | |
| 39 | <bond atomRefs2="a3 a4" order="1"/> | |
| 40 | <bond atomRefs2="a4 a5" order="1"/> | |
| 41 | <bond atomRefs2="a5 a6" order="1"/> | |
| 42 | <bond atomRefs2="a6 a7" order="1"/> | |
| 43 | <bond atomRefs2="a7 a8" order="1"/> | |
| 44 | <bond atomRefs2="a1 a9" order="1"/> | |
| 45 | <bond atomRefs2="a1 a10" order="1"/> | |
| 46 | <bond atomRefs2="a2 a11" order="1"/> | |
| 47 | <bond atomRefs2="a2 a12" order="1"/> | |
| 48 | <bond atomRefs2="a3 a13" order="1"/> | |
| 49 | <bond atomRefs2="a3 a14" order="1"/> | |
| 50 | <bond atomRefs2="a4 a15" order="1"/> | |
| 51 | <bond atomRefs2="a4 a16" order="1"/> | |
| 52 | <bond atomRefs2="a5 a17" order="1"/> | |
| 53 | <bond atomRefs2="a5 a18" order="1"/> | |
| 54 | <bond atomRefs2="a6 a19" order="1"/> | |
| 55 | <bond atomRefs2="a6 a20" order="1"/> | |
| 56 | <bond atomRefs2="a7 a21" order="1"/> | |
| 57 | <bond atomRefs2="a7 a22" order="1"/> | |
| 58 | <bond atomRefs2="a8 a23" order="1"/> | |
| 59 | <bond atomRefs2="a1 a24" order="1"/> | |
| 60 | </bondArray> | |
| 61 | <propertyList> | |
| 62 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 63 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">132.2669</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 66 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">132.0972715</scalar> | |
| 67 | </property> | |
| 68 | <property dictRef="cml:mp" title="Melting point"> | |
| 69 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-43</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:bp" title="Boiling point"> | |
| 72 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">176</scalar> | |
| 73 | </property> | |
| 74 | </propertyList> | |
| 75 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_hexane-1-thiol"> | |
| 7 | <formula concise=" C 6 H 14 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3"/> | |
| 9 | <name convention="IUPAC">Hexane-1-thiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="3.407217" y3="0.496390" z3="-0.051528"/> | |
| 12 | <atom id="a2" elementType="C" x3="2.178596" y3="-0.384423" z3="-0.026618"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.902197" y3="0.441591" z3="-0.016821"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.331417" y3="-0.446076" z3="0.007941"/> | |
| 15 | <atom id="a5" elementType="C" x3="-1.605192" y3="0.385978" z3="0.019289"/> | |
| 16 | <atom id="a6" elementType="C" x3="-2.832563" y3="-0.504274" z3="0.043096"/> | |
| 17 | <atom id="a7" elementType="S" x3="-4.323018" y3="0.549458" z3="0.060831"/> | |
| 18 | <atom id="a8" elementType="H" x3="3.427894" y3="1.137572" z3="-0.942856"/> | |
| 19 | <atom id="a9" elementType="H" x3="3.450617" y3="1.156253" z3="0.825250"/> | |
| 20 | <atom id="a10" elementType="H" x3="2.205729" y3="-1.046911" z3="0.861434"/> | |
| 21 | <atom id="a11" elementType="H" x3="2.181652" y3="-1.062878" z3="-0.902927"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.874669" y3="1.104176" z3="-0.905389"/> | |
| 23 | <atom id="a13" elementType="H" x3="0.898594" y3="1.120520" z3="0.859771"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.302667" y3="-1.109560" z3="0.895863"/> | |
| 25 | <atom id="a15" elementType="H" x3="-0.327772" y3="-1.123586" z3="-0.869763"/> | |
| 26 | <atom id="a16" elementType="H" x3="-1.632967" y3="1.048837" z3="-0.869643"/> | |
| 27 | <atom id="a17" elementType="H" x3="-1.608420" y3="1.062625" z3="0.898238"/> | |
| 28 | <atom id="a18" elementType="H" x3="-2.812472" y3="-1.164896" z3="0.928974"/> | |
| 29 | <atom id="a19" elementType="H" x3="-2.839843" y3="-1.173992" z3="-0.836087"/> | |
| 30 | <atom id="a20" elementType="H" x3="-5.237420" y3="-0.383988" z3="0.077996"/> | |
| 31 | <atom id="a21" elementType="H" x3="4.326583" y3="-0.102816" z3="-0.057050"/> | |
| 32 | </atomArray> | |
| 33 | <bondArray> | |
| 34 | <bond atomRefs2="a1 a2" order="1"/> | |
| 35 | <bond atomRefs2="a2 a3" order="1"/> | |
| 36 | <bond atomRefs2="a3 a4" order="1"/> | |
| 37 | <bond atomRefs2="a4 a5" order="1"/> | |
| 38 | <bond atomRefs2="a5 a6" order="1"/> | |
| 39 | <bond atomRefs2="a6 a7" order="1"/> | |
| 40 | <bond atomRefs2="a1 a8" order="1"/> | |
| 41 | <bond atomRefs2="a1 a9" order="1"/> | |
| 42 | <bond atomRefs2="a2 a10" order="1"/> | |
| 43 | <bond atomRefs2="a2 a11" order="1"/> | |
| 44 | <bond atomRefs2="a3 a12" order="1"/> | |
| 45 | <bond atomRefs2="a3 a13" order="1"/> | |
| 46 | <bond atomRefs2="a4 a14" order="1"/> | |
| 47 | <bond atomRefs2="a4 a15" order="1"/> | |
| 48 | <bond atomRefs2="a5 a16" order="1"/> | |
| 49 | <bond atomRefs2="a5 a17" order="1"/> | |
| 50 | <bond atomRefs2="a6 a18" order="1"/> | |
| 51 | <bond atomRefs2="a6 a19" order="1"/> | |
| 52 | <bond atomRefs2="a7 a20" order="1"/> | |
| 53 | <bond atomRefs2="a1 a21" order="1"/> | |
| 54 | </bondArray> | |
| 55 | <propertyList> | |
| 56 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 57 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">118.2404</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 60 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">118.0816214</scalar> | |
| 61 | </property> | |
| 62 | <property dictRef="cml:mp" title="Melting point"> | |
| 63 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-80</scalar> | |
| 64 | </property> | |
| 65 | <property dictRef="cml:bp" title="Boiling point"> | |
| 66 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">152</scalar> | |
| 67 | </property> | |
| 68 | </propertyList> | |
| 69 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Thiols</title> | |
| 4 | <title xml:lang="de">Thiole</title> | |
| 5 | <title xml:lang="es">Tiols</title> | |
| 6 | <title xml:lang="fr">Thiols</title> | |
| 7 | <title xml:lang="nl">Thiolen</title> | |
| 8 | <title xml:lang="tw">Thiols 硫醇</title> | |
| 9 | <entry id="CS_2-methylproprane-2-thiol"> | |
| 10 | <name xml:lang="en">2-Methylproprane-2-thiol</name> | |
| 11 | <name xml:lang="fr">2-Méthylproprane-2-thiol</name> | |
| 12 | <name xml:lang="tw">2-Methylpropane-2-thiol 2-甲基丙烷-2-硫醇</name> | |
| 13 | <filename>2-methylproprane-2-thiol</filename> | |
| 14 | <synonym xml:lang="en">2-Methyl-2-propanethiol</synonym> | |
| 15 | <synonym xml:lang="en">tert-Butyl mercaptan</synonym> | |
| 16 | <synonym xml:lang="fr">2-Méthyl-2-propanethiol</synonym> | |
| 17 | <synonym xml:lang="fr">Mercaptan tert-butylique</synonym> | |
| 18 | <synonym xml:lang="tw">2-Methyl-2-propanethiol 2-甲基-2-丙硫醇</synonym> | |
| 19 | <synonym xml:lang="tw">tert-Butyl mercaptan 三級丁硫醇</synonym> | |
| 20 | <authors>Jerome Pansanel</authors> | |
| 21 | <date>2006-11-22</date> | |
| 22 | </entry> | |
| 23 | <entry id="CS_butane-1-thiol"> | |
| 24 | <name xml:lang="en">Butane-1-thiol</name> | |
| 25 | <name xml:lang="fr">Butane-1-thiol</name> | |
| 26 | <name xml:lang="tw">Butane-1-thiol 丁-1-硫醇</name> | |
| 27 | <filename>butane-1-thiol</filename> | |
| 28 | <synonym xml:lang="en">1-butanethiol</synonym> | |
| 29 | <synonym xml:lang="en">n-Butyl mercaptan</synonym> | |
| 30 | <synonym xml:lang="fr">1-butanethiol</synonym> | |
| 31 | <synonym xml:lang="fr">Mercaptan n-butylique</synonym> | |
| 32 | <synonym xml:lang="tw">1-butanethiol 1-丁硫醇</synonym> | |
| 33 | <synonym xml:lang="tw">n-Butyl mercaptan 正-丁硫醇</synonym> | |
| 34 | <authors>Jerome Pansanel</authors> | |
| 35 | <date>2006-11-22</date> | |
| 36 | </entry> | |
| 37 | <entry id="CS_R_butane-2-thiol"> | |
| 38 | <name xml:lang="en">(R)-Butane-2-thiol</name> | |
| 39 | <name xml:lang="fr">(R)-Butane-2-thiol</name> | |
| 40 | <name xml:lang="tw">(R)-Butane-2-thiol (R)-丁-2-硫醇</name> | |
| 41 | <filename>R_butane-2-thiol</filename> | |
| 42 | <synonym xml:lang="en">(R)-2-Butanethiol</synonym> | |
| 43 | <synonym xml:lang="en">sec-Butyl mercaptan</synonym> | |
| 44 | <synonym xml:lang="fr">(R)-2-Butanethiol</synonym> | |
| 45 | <synonym xml:lang="fr">Mercaptan sec-butylique</synonym> | |
| 46 | <synonym xml:lang="tw">(R)-2-Butanethiol (R)-2-丁硫醇</synonym> | |
| 47 | <synonym xml:lang="tw">sec-Butyl mercaptan 二級丁硫醇</synonym> | |
| 48 | <authors>Jerome Pansanel</authors> | |
| 49 | <date>2006-11-22</date> | |
| 50 | </entry> | |
| 51 | <entry id="CS_ethane-1_2-dithiol"> | |
| 52 | <name xml:lang="en">Ethane-1,2-dithiol</name> | |
| 53 | <name xml:lang="fr">Ethane-1,2-dithiol</name> | |
| 54 | <name xml:lang="tw">Ethane-1,2-dithiol 乙-1,2-二硫醇</name> | |
| 55 | <filename>ethane-1_2-dithiol</filename> | |
| 56 | <synonym xml:lang="en">1,2-Ethanedithiol</synonym> | |
| 57 | <synonym xml:lang="en">1,2-Dimercaptoethane</synonym> | |
| 58 | <synonym xml:lang="fr">1,2-Ethanedithiol</synonym> | |
| 59 | <synonym xml:lang="fr">1,2-Dimercaptoéthane</synonym> | |
| 60 | <synonym xml:lang="tw">1,2-Ethanedithiol 1,2-乙二硫醇</synonym> | |
| 61 | <synonym xml:lang="tw">1,2-Dimercaptoethane 1,2-乙二硫醇</synonym> | |
| 62 | <authors>Jerome Pansanel</authors> | |
| 63 | <date>2006-11-22</date> | |
| 64 | </entry> | |
| 65 | <entry id="CS_ethanethiol"> | |
| 66 | <name xml:lang="en">Ethanethiol</name> | |
| 67 | <name xml:lang="fr">Ethanethiol</name> | |
| 68 | <name xml:lang="tw">Ethanethiol 乙硫醇</name> | |
| 69 | <filename>ethanethiol</filename> | |
| 70 | <synonym xml:lang="en">Ethyl mercaptan</synonym> | |
| 71 | <synonym xml:lang="fr">Mercaptan éthylique</synonym> | |
| 72 | <synonym xml:lang="tw">Ethyl mercaptan 乙硫醇</synonym> | |
| 73 | <authors>Jerome Pansanel</authors> | |
| 74 | <date>2006-11-22</date> | |
| 75 | </entry> | |
| 76 | <entry id="CS_heptane-1-thiol"> | |
| 77 | <name xml:lang="en">Heptane-1-thiol</name> | |
| 78 | <name xml:lang="fr">Heptane-1-thiol</name> | |
| 79 | <name xml:lang="tw">Heptane-1-thiol 庚-1-硫醇</name> | |
| 80 | <filename>heptane-1-thiol</filename> | |
| 81 | <synonym xml:lang="en">1-Heptanethiol</synonym> | |
| 82 | <synonym xml:lang="en">Heptyl mercaptan</synonym> | |
| 83 | <synonym xml:lang="fr">1-Heptanethiol</synonym> | |
| 84 | <synonym xml:lang="fr">Mercaptan heptylique</synonym> | |
| 85 | <synonym xml:lang="tw">1-Heptanethiol 1-庚硫醇</synonym> | |
| 86 | <synonym xml:lang="tw">Heptyl mercaptan 庚硫醇</synonym> | |
| 87 | <authors>Jerome Pansanel</authors> | |
| 88 | <date>2006-11-22</date> | |
| 89 | </entry> | |
| 90 | <entry id="CS_hexane-1-thiol"> | |
| 91 | <name xml:lang="en">Hexane-1-thiol</name> | |
| 92 | <name xml:lang="fr">Hexane-1-thiol</name> | |
| 93 | <name xml:lang="tw">Hexane-1-thiol 己-1-硫醇</name> | |
| 94 | <filename>hexane-1-thiol</filename> | |
| 95 | <synonym xml:lang="en">1-Hexanethiol</synonym> | |
| 96 | <synonym xml:lang="en">Hexyl mercaptan</synonym> | |
| 97 | <synonym xml:lang="fr">1-Hexanethiol</synonym> | |
| 98 | <synonym xml:lang="fr">Mercaptan hexylique</synonym> | |
| 99 | <synonym xml:lang="tw">1-Hexanethiol 1-己硫醇</synonym> | |
| 100 | <synonym xml:lang="tw">Hexyl mercaptan 己硫醇</synonym> | |
| 101 | <authors>Jerome Pansanel</authors> | |
| 102 | <date>2006-11-22</date> | |
| 103 | </entry> | |
| 104 | <entry id="CS_methanethiol"> | |
| 105 | <name xml:lang="en">Methanethiol</name> | |
| 106 | <name xml:lang="fr">Methanethiol</name> | |
| 107 | <name xml:lang="tw">Methanethiol 甲硫醇</name> | |
| 108 | <filename>methanethiol</filename> | |
| 109 | <synonym xml:lang="en">Methyl mercaptan</synonym> | |
| 110 | <synonym xml:lang="fr">Mercaptan méthylique</synonym> | |
| 111 | <synonym xml:lang="tw">Methyl mercaptan 甲硫醇</synonym> | |
| 112 | <authors>Jerome Pansanel</authors> | |
| 113 | <date>2006-11-22</date> | |
| 114 | </entry> | |
| 115 | <entry id="CS_octane-1-thiol"> | |
| 116 | <name xml:lang="en">Octane-1-thiol</name> | |
| 117 | <name xml:lang="fr">Octane-1-thiol</name> | |
| 118 | <name xml:lang="tw">Octane-1-thiol 辛-1-硫醇</name> | |
| 119 | <filename>octane-1-thiol</filename> | |
| 120 | <synonym xml:lang="en">1-Octanethiol</synonym> | |
| 121 | <synonym xml:lang="en">Octyl mercaptan</synonym> | |
| 122 | <synonym xml:lang="fr">1-Octanethiol</synonym> | |
| 123 | <synonym xml:lang="fr">Mercaptan octylique</synonym> | |
| 124 | <synonym xml:lang="tw">1-Octanethiol 1-辛硫醇</synonym> | |
| 125 | <synonym xml:lang="tw">Octyl mercaptan 辛硫醇</synonym> | |
| 126 | <authors>Jerome Pansanel</authors> | |
| 127 | <date>2006-11-22</date> | |
| 128 | </entry> | |
| 129 | <entry id="CS_pentane-1-thiol"> | |
| 130 | <name xml:lang="en">Pentane-1-thiol</name> | |
| 131 | <name xml:lang="fr">Pentane-1-thiol</name> | |
| 132 | <name xml:lang="tw">Pentane-1-thiol 戊-1-硫醇</name> | |
| 133 | <filename>pentane-1-thiol</filename> | |
| 134 | <synonym xml:lang="en">1-Pentanethiol</synonym> | |
| 135 | <synonym xml:lang="en">n-Amyl mercaptan</synonym> | |
| 136 | <synonym xml:lang="fr">1-Pentanethiol</synonym> | |
| 137 | <synonym xml:lang="fr">Mercaptan n-amylique</synonym> | |
| 138 | <synonym xml:lang="tw">1-Pentanethiol 1-戊硫醇</synonym> | |
| 139 | <synonym xml:lang="tw">n-Amyl mercaptan 正-戊基硫醇</synonym> | |
| 140 | <authors>Jerome Pansanel</authors> | |
| 141 | <date>2006-11-22</date> | |
| 142 | </entry> | |
| 143 | <entry id="CS_proprane-1-thiol"> | |
| 144 | <name xml:lang="en">Proprane-1-thiol</name> | |
| 145 | <name xml:lang="fr">Proprane-1-thiol</name> | |
| 146 | <name xml:lang="tw">Proprane-1-thiol 丙-1-硫醇</name> | |
| 147 | <filename>proprane-1-thiol</filename> | |
| 148 | <synonym xml:lang="en">1-Propanethiol</synonym> | |
| 149 | <synonym xml:lang="en">n-Propyl mercaptan</synonym> | |
| 150 | <synonym xml:lang="fr">1-Propanethiol</synonym> | |
| 151 | <synonym xml:lang="fr">Mercaptan n-propylique</synonym> | |
| 152 | <synonym xml:lang="tw">1-Propanethiol 1-丙硫醇</synonym> | |
| 153 | <synonym xml:lang="tw">n-Propyl mercaptan 正-丙硫醇</synonym> | |
| 154 | <authors>Jerome Pansanel</authors> | |
| 155 | <date>2006-11-22</date> | |
| 156 | </entry> | |
| 157 | <entry id="CS_proprane-2-thiol"> | |
| 158 | <name xml:lang="en">Proprane-2-thiol</name> | |
| 159 | <name xml:lang="fr">Proprane-2-thiol</name> | |
| 160 | <name xml:lang="tw">Proprane-2-thiol 丙-2-硫醇</name> | |
| 161 | <filename>proprane-2-thiol</filename> | |
| 162 | <synonym xml:lang="en">2-Propanethiol</synonym> | |
| 163 | <synonym xml:lang="en">Isopropyl mercaptan</synonym> | |
| 164 | <synonym xml:lang="fr">2-Propanethiol</synonym> | |
| 165 | <synonym xml:lang="fr">Mercaptan isopropylique</synonym> | |
| 166 | <synonym xml:lang="tw">2-Propanethiol 2-丙硫醇</synonym> | |
| 167 | <synonym xml:lang="tw">Isopropyl mercaptan 異丙硫醇</synonym> | |
| 168 | <authors>Jerome Pansanel</authors> | |
| 169 | <date>2006-11-22</date> | |
| 170 | </entry> | |
| 171 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_methanethiol"> | |
| 7 | <formula concise=" C 1 H 4 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/CH4S/c1-2/h2H,1H3"/> | |
| 9 | <name convention="IUPAC">Methanethiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.288559" y3="0.384538" z3="0.043284"/> | |
| 12 | <atom id="a2" elementType="S" x3="-1.073577" y3="-0.572750" z3="-0.642930"/> | |
| 13 | <atom id="a3" elementType="H" x3="0.309018" y3="1.346759" z3="-0.483699"/> | |
| 14 | <atom id="a4" elementType="H" x3="0.174705" y3="0.594940" z3="1.112074"/> | |
| 15 | <atom id="a5" elementType="H" x3="-0.964128" y3="-1.663080" z3="0.068251"/> | |
| 16 | <atom id="a6" elementType="H" x3="1.265424" y3="-0.090407" z3="-0.096980"/> | |
| 17 | </atomArray> | |
| 18 | <bondArray> | |
| 19 | <bond atomRefs2="a1 a2" order="1"/> | |
| 20 | <bond atomRefs2="a1 a3" order="1"/> | |
| 21 | <bond atomRefs2="a1 a4" order="1"/> | |
| 22 | <bond atomRefs2="a2 a5" order="1"/> | |
| 23 | <bond atomRefs2="a1 a6" order="1"/> | |
| 24 | </bondArray> | |
| 25 | <propertyList> | |
| 26 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 27 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">48.1075</scalar> | |
| 28 | </property> | |
| 29 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 30 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">48.0033711</scalar> | |
| 31 | </property> | |
| 32 | <property dictRef="cml:mp" title="Melting point"> | |
| 33 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-123</scalar> | |
| 34 | </property> | |
| 35 | <property dictRef="cml:bp" title="Boiling point"> | |
| 36 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">6</scalar> | |
| 37 | </property> | |
| 38 | </propertyList> | |
| 39 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_octane-1-thiol"> | |
| 7 | <formula concise=" C 8 H 18 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3"/> | |
| 9 | <name convention="IUPAC">Octane-1-thiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="4.645244" y3="0.526435" z3="-0.068174"/> | |
| 12 | <atom id="a2" elementType="C" x3="3.416191" y3="-0.353779" z3="-0.042739"/> | |
| 13 | <atom id="a3" elementType="C" x3="2.139850" y3="0.472273" z3="-0.034228"/> | |
| 14 | <atom id="a4" elementType="C" x3="0.905648" y3="-0.414553" z3="-0.009101"/> | |
| 15 | <atom id="a5" elementType="C" x3="-0.369153" y3="0.413520" z3="0.000729"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.603114" y3="-0.473863" z3="0.025649"/> | |
| 17 | <atom id="a7" elementType="C" x3="-2.876636" y3="0.358608" z3="0.036698"/> | |
| 18 | <atom id="a8" elementType="C" x3="-4.104181" y3="-0.531392" z3="0.060719"/> | |
| 19 | <atom id="a9" elementType="S" x3="-5.594483" y3="0.522546" z3="0.077759"/> | |
| 20 | <atom id="a10" elementType="H" x3="4.688512" y3="1.187378" z3="0.807789"/> | |
| 21 | <atom id="a11" elementType="H" x3="4.666572" y3="1.166539" z3="-0.960250"/> | |
| 22 | <atom id="a12" elementType="H" x3="5.564432" y3="-0.073060" z3="-0.072553"/> | |
| 23 | <atom id="a13" elementType="H" x3="3.442721" y3="-1.015396" z3="0.845979"/> | |
| 24 | <atom id="a14" elementType="H" x3="3.419237" y3="-1.033216" z3="-0.918278"/> | |
| 25 | <atom id="a15" elementType="H" x3="2.112997" y3="1.134120" z3="-0.923326"/> | |
| 26 | <atom id="a16" elementType="H" x3="2.136234" y3="1.152145" z3="0.841598"/> | |
| 27 | <atom id="a17" elementType="H" x3="0.933753" y3="-1.077386" z3="0.879298"/> | |
| 28 | <atom id="a18" elementType="H" x3="0.909558" y3="-1.093355" z3="-0.885781"/> | |
| 29 | <atom id="a19" elementType="H" x3="-0.397236" y3="1.075946" z3="-0.888000"/> | |
| 30 | <atom id="a20" elementType="H" x3="-0.373158" y3="1.092394" z3="0.877417"/> | |
| 31 | <atom id="a21" elementType="H" x3="-1.574631" y3="-1.137106" z3="0.913752"/> | |
| 32 | <atom id="a22" elementType="H" x3="-1.599640" y3="-1.151581" z3="-0.851889"/> | |
| 33 | <atom id="a23" elementType="H" x3="-2.904241" y3="1.021204" z3="-0.852429"/> | |
| 34 | <atom id="a24" elementType="H" x3="-2.879758" y3="1.035516" z3="0.915445"/> | |
| 35 | <atom id="a25" elementType="H" x3="-4.084309" y3="-1.191633" z3="0.946901"/> | |
| 36 | <atom id="a26" elementType="H" x3="-4.111419" y3="-1.201508" z3="-0.818168"/> | |
| 37 | <atom id="a27" elementType="H" x3="-6.508990" y3="-0.410796" z3="0.095183"/> | |
| 38 | </atomArray> | |
| 39 | <bondArray> | |
| 40 | <bond atomRefs2="a1 a2" order="1"/> | |
| 41 | <bond atomRefs2="a2 a3" order="1"/> | |
| 42 | <bond atomRefs2="a3 a4" order="1"/> | |
| 43 | <bond atomRefs2="a4 a5" order="1"/> | |
| 44 | <bond atomRefs2="a5 a6" order="1"/> | |
| 45 | <bond atomRefs2="a6 a7" order="1"/> | |
| 46 | <bond atomRefs2="a7 a8" order="1"/> | |
| 47 | <bond atomRefs2="a8 a9" order="1"/> | |
| 48 | <bond atomRefs2="a1 a10" order="1"/> | |
| 49 | <bond atomRefs2="a1 a11" order="1"/> | |
| 50 | <bond atomRefs2="a1 a12" order="1"/> | |
| 51 | <bond atomRefs2="a2 a13" order="1"/> | |
| 52 | <bond atomRefs2="a2 a14" order="1"/> | |
| 53 | <bond atomRefs2="a3 a15" order="1"/> | |
| 54 | <bond atomRefs2="a3 a16" order="1"/> | |
| 55 | <bond atomRefs2="a4 a17" order="1"/> | |
| 56 | <bond atomRefs2="a4 a18" order="1"/> | |
| 57 | <bond atomRefs2="a5 a19" order="1"/> | |
| 58 | <bond atomRefs2="a5 a20" order="1"/> | |
| 59 | <bond atomRefs2="a6 a21" order="1"/> | |
| 60 | <bond atomRefs2="a6 a22" order="1"/> | |
| 61 | <bond atomRefs2="a7 a23" order="1"/> | |
| 62 | <bond atomRefs2="a7 a24" order="1"/> | |
| 63 | <bond atomRefs2="a8 a25" order="1"/> | |
| 64 | <bond atomRefs2="a8 a26" order="1"/> | |
| 65 | <bond atomRefs2="a9 a27" order="1"/> | |
| 66 | </bondArray> | |
| 67 | <propertyList> | |
| 68 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 69 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">146.2935</scalar> | |
| 70 | </property> | |
| 71 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 72 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">146.1129216</scalar> | |
| 73 | </property> | |
| 74 | <property dictRef="cml:mp" title="Melting point"> | |
| 75 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-49</scalar> | |
| 76 | </property> | |
| 77 | <property dictRef="cml:bp" title="Boiling point"> | |
| 78 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">198</scalar> | |
| 79 | </property> | |
| 80 | </propertyList> | |
| 81 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_pentane-1-thiol"> | |
| 7 | <formula concise=" C 5 H 12 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3"/> | |
| 9 | <name convention="IUPAC">Pentane-1-thiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="2.810078" y3="-0.249078" z3="-0.036700"/> | |
| 12 | <atom id="a2" elementType="C" x3="1.540715" y3="0.572296" z3="-0.026660"/> | |
| 13 | <atom id="a3" elementType="C" x3="0.305668" y3="-0.313991" z3="-0.002143"/> | |
| 14 | <atom id="a4" elementType="C" x3="-0.968026" y3="0.517964" z3="0.009357"/> | |
| 15 | <atom id="a5" elementType="C" x3="-2.195421" y3="-0.372237" z3="0.033011"/> | |
| 16 | <atom id="a6" elementType="S" x3="-3.685874" y3="0.681513" z3="0.051140"/> | |
| 17 | <atom id="a7" elementType="H" x3="2.885050" y3="-0.890486" z3="0.851551"/> | |
| 18 | <atom id="a8" elementType="H" x3="2.861954" y3="-0.904180" z3="-0.916543"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.511246" y3="1.234663" z3="-0.914758"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.535193" y3="1.250443" z3="0.849944"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.335115" y3="-0.977735" z3="0.885492"/> | |
| 22 | <atom id="a12" elementType="H" x3="0.310075" y3="-0.991364" z3="-0.879876"/> | |
| 23 | <atom id="a13" elementType="H" x3="-0.995828" y3="1.180986" z3="-0.879442"/> | |
| 24 | <atom id="a14" elementType="H" x3="-0.971274" y3="1.194452" z3="0.888419"/> | |
| 25 | <atom id="a15" elementType="H" x3="-2.175246" y3="-1.033098" z3="0.918700"/> | |
| 26 | <atom id="a16" elementType="H" x3="-2.202741" y3="-1.041717" z3="-0.846345"/> | |
| 27 | <atom id="a17" elementType="H" x3="-4.600285" y3="-0.251874" z3="0.068180"/> | |
| 28 | <atom id="a18" elementType="H" x3="3.699603" y3="0.393442" z3="-0.053326"/> | |
| 29 | </atomArray> | |
| 30 | <bondArray> | |
| 31 | <bond atomRefs2="a1 a2" order="1"/> | |
| 32 | <bond atomRefs2="a2 a3" order="1"/> | |
| 33 | <bond atomRefs2="a3 a4" order="1"/> | |
| 34 | <bond atomRefs2="a4 a5" order="1"/> | |
| 35 | <bond atomRefs2="a5 a6" order="1"/> | |
| 36 | <bond atomRefs2="a1 a7" order="1"/> | |
| 37 | <bond atomRefs2="a1 a8" order="1"/> | |
| 38 | <bond atomRefs2="a2 a9" order="1"/> | |
| 39 | <bond atomRefs2="a2 a10" order="1"/> | |
| 40 | <bond atomRefs2="a3 a11" order="1"/> | |
| 41 | <bond atomRefs2="a3 a12" order="1"/> | |
| 42 | <bond atomRefs2="a4 a13" order="1"/> | |
| 43 | <bond atomRefs2="a4 a14" order="1"/> | |
| 44 | <bond atomRefs2="a5 a15" order="1"/> | |
| 45 | <bond atomRefs2="a5 a16" order="1"/> | |
| 46 | <bond atomRefs2="a6 a17" order="1"/> | |
| 47 | <bond atomRefs2="a1 a18" order="1"/> | |
| 48 | </bondArray> | |
| 49 | <propertyList> | |
| 50 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 51 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">104.2138</scalar> | |
| 52 | </property> | |
| 53 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 54 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">104.0659714</scalar> | |
| 55 | </property> | |
| 56 | <property dictRef="cml:mp" title="Melting point"> | |
| 57 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-76</scalar> | |
| 58 | </property> | |
| 59 | <property dictRef="cml:bp" title="Boiling point"> | |
| 60 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">125</scalar> | |
| 61 | </property> | |
| 62 | </propertyList> | |
| 63 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_proprane-1-thiol"> | |
| 7 | <formula concise=" C 3 H 8 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H8S/c1-2-3-4/h4H,2-3H2,1H3"/> | |
| 9 | <name convention="IUPAC">Proprane-1-thiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="0.943507" y3="-0.742911" z3="1.007909"/> | |
| 12 | <atom id="a2" elementType="C" x3="0.460069" y3="0.313739" z3="0.039252"/> | |
| 13 | <atom id="a3" elementType="C" x3="-0.835361" y3="-0.107878" z3="-0.628220"/> | |
| 14 | <atom id="a4" elementType="S" x3="-1.460684" y3="1.054763" z3="-1.876896"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.236378" y3="0.509414" z3="-0.727254"/> | |
| 16 | <atom id="a6" elementType="H" x3="0.316091" y3="1.275484" z3="0.571576"/> | |
| 17 | <atom id="a7" elementType="H" x3="-1.607595" y3="-0.306252" z3="0.137814"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.694739" y3="-1.061923" z3="-1.173134"/> | |
| 19 | <atom id="a9" elementType="H" x3="-1.579641" y3="2.134297" z3="-1.148418"/> | |
| 20 | <atom id="a10" elementType="H" x3="1.134969" y3="-1.698867" z3="0.502464"/> | |
| 21 | <atom id="a11" elementType="H" x3="0.208642" y3="-0.934383" z3="1.801257"/> | |
| 22 | <atom id="a12" elementType="H" x3="1.878364" y3="-0.435483" z3="1.493650"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a3 a4" order="1"/> | |
| 28 | <bond atomRefs2="a2 a5" order="1"/> | |
| 29 | <bond atomRefs2="a2 a6" order="1"/> | |
| 30 | <bond atomRefs2="a3 a7" order="1"/> | |
| 31 | <bond atomRefs2="a3 a8" order="1"/> | |
| 32 | <bond atomRefs2="a4 a9" order="1"/> | |
| 33 | <bond atomRefs2="a1 a10" order="1"/> | |
| 34 | <bond atomRefs2="a1 a11" order="1"/> | |
| 35 | <bond atomRefs2="a1 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">76.1606</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">76.0346713</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-113</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">67</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_proprane-2-thiol"> | |
| 7 | <formula concise=" C 3 H 8 S 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/C3H8S/c1-3(2)4/h3-4H,1-2H3"/> | |
| 9 | <name convention="IUPAC">Proprane-2-thiol</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="C" x3="1.303817" y3="0.101270" z3="0.176830"/> | |
| 12 | <atom id="a2" elementType="C" x3="-0.012204" y3="-0.217913" z3="-0.504132"/> | |
| 13 | <atom id="a3" elementType="S" x3="-0.550344" y3="1.106146" z3="-1.654583"/> | |
| 14 | <atom id="a4" elementType="H" x3="2.087765" y3="0.346466" z3="-0.551739"/> | |
| 15 | <atom id="a5" elementType="H" x3="1.211229" y3="0.953341" z3="0.864458"/> | |
| 16 | <atom id="a6" elementType="C" x3="-1.072535" y3="-0.564916" z3="0.521990"/> | |
| 17 | <atom id="a7" elementType="H" x3="0.131847" y3="-1.087312" z3="-1.190359"/> | |
| 18 | <atom id="a8" elementType="H" x3="-0.706249" y3="2.099202" z3="-0.817460"/> | |
| 19 | <atom id="a9" elementType="H" x3="1.657599" y3="-0.755414" z3="0.766738"/> | |
| 20 | <atom id="a10" elementType="H" x3="-2.031805" y3="-0.808885" z3="0.046966"/> | |
| 21 | <atom id="a11" elementType="H" x3="-1.249825" y3="0.263595" z3="1.221706"/> | |
| 22 | <atom id="a12" elementType="H" x3="-0.769295" y3="-1.435580" z3="1.119585"/> | |
| 23 | </atomArray> | |
| 24 | <bondArray> | |
| 25 | <bond atomRefs2="a1 a2" order="1"/> | |
| 26 | <bond atomRefs2="a2 a3" order="1"/> | |
| 27 | <bond atomRefs2="a1 a4" order="1"/> | |
| 28 | <bond atomRefs2="a1 a5" order="1"/> | |
| 29 | <bond atomRefs2="a2 a6" order="1"/> | |
| 30 | <bond atomRefs2="a2 a7" order="1"/> | |
| 31 | <bond atomRefs2="a3 a8" order="1"/> | |
| 32 | <bond atomRefs2="a1 a9" order="1"/> | |
| 33 | <bond atomRefs2="a6 a10" order="1"/> | |
| 34 | <bond atomRefs2="a6 a11" order="1"/> | |
| 35 | <bond atomRefs2="a6 a12" order="1"/> | |
| 36 | </bondArray> | |
| 37 | <propertyList> | |
| 38 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 39 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">76.1606</scalar> | |
| 40 | </property> | |
| 41 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 42 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">76.0346713</scalar> | |
| 43 | </property> | |
| 44 | <property dictRef="cml:mp" title="Melting point"> | |
| 45 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-131</scalar> | |
| 46 | </property> | |
| 47 | <property dictRef="cml:bp" title="Boiling point"> | |
| 48 | <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">57</scalar> | |
| 49 | </property> | |
| 50 | </propertyList> | |
| 51 | </molecule> |
| 0 | ################################################################# | |
| 1 | # Local variables settings # | |
| 2 | ################################################################# | |
| 3 | set(CHEM_GROUP "water") | |
| 4 | ||
| 5 | message(STATUS "Generating ${CHEM_GROUP} Makefile") | |
| 6 | ||
| 7 | set(level "1") | |
| 8 | set(index_files "") | |
| 9 | set(chemical_structure_files "") | |
| 10 | set(chemical_data_files "") | |
| 11 | ||
| 12 | add_custom_target(${CHEM_GROUP} ALL) | |
| 13 | ||
| 14 | ################################################################# | |
| 15 | # Index file handle # | |
| 16 | ################################################################# | |
| 17 | foreach(lang ${AVAILABLE_LANG}) | |
| 18 | set(index_files ${index_files} "${CMAKE_CURRENT_BINARY_DIR}/index_${lang}.html") | |
| 19 | endforeach(lang) | |
| 20 | ||
| 21 | ################################################################# | |
| 22 | # Structure file handle # | |
| 23 | ################################################################# | |
| 24 | file(GLOB cml_SRCS *.cml) | |
| 25 | set(chemical_structure_files "") | |
| 26 | ||
| 27 | foreach(cml_SRC_FILE ${cml_SRCS}) | |
| 28 | get_filename_component(cml_WE ${cml_SRC_FILE} NAME_WE) | |
| 29 | set(cml_FILE "${cml_WE}.cml") | |
| 30 | # add custom command to build mol files | |
| 31 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 32 | COMMAND cp ${cml_SRC_FILE} ${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE} | |
| 33 | WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} | |
| 34 | ) | |
| 35 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_FILE}") | |
| 36 | ||
| 37 | if(OPENBABEL2_EXECUTABLE_FOUND) | |
| 38 | # Generate mol files | |
| 39 | set(mol_FILE "${cml_WE}.mol") | |
| 40 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 41 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -omol ${mol_FILE} | |
| 42 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 43 | ) | |
| 44 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${mol_FILE}") | |
| 45 | # Generate smi files | |
| 46 | set(smi_FILE "${cml_WE}.smi") | |
| 47 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 48 | COMMAND ${OPENBABEL2_EXECUTABLE} -icml ${cml_FILE} -osmi ${smi_FILE} | |
| 49 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 50 | ) | |
| 51 | set(chemical_structure_files ${chemical_structure_files} "${CMAKE_CURRENT_BINARY_DIR}/${smi_FILE}") | |
| 52 | endif(OPENBABEL2_EXECUTABLE_FOUND) | |
| 53 | ||
| 54 | endforeach(cml_SRC_FILE) | |
| 55 | ||
| 56 | ################################################################# | |
| 57 | # Chemical datafile handle # | |
| 58 | ################################################################# | |
| 59 | foreach(cml_FILE ${cml_SRCS}) | |
| 60 | get_filename_component(cml_WE ${cml_FILE} NAME_WE) | |
| 61 | foreach(lang ${AVAILABLE_LANG}) | |
| 62 | set(chemical_data_files ${chemical_data_files} "${CMAKE_CURRENT_BINARY_DIR}/${cml_WE}_${lang}.html") | |
| 63 | endforeach(lang) | |
| 64 | endforeach(cml_FILE) | |
| 65 | ||
| 66 | ################################################################# | |
| 67 | # Build XHTML files # | |
| 68 | ################################################################# | |
| 69 | add_custom_command(TARGET ${CHEM_GROUP} | |
| 70 | COMMAND ${PYTHON_EXECUTABLE} ${MAKEXHTMLFILES} ${CMAKE_SOURCE_DIR} ${CMAKE_CURRENT_SOURCE_DIR}/index.xml ${level} ${AVAILABLE_LANG} | |
| 71 | WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} | |
| 72 | ) | |
| 73 | ||
| 74 | ################################################################# | |
| 75 | # Install files # | |
| 76 | ################################################################# | |
| 77 | install(FILES ${index_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 78 | install(FILES ${chemical_structure_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 79 | install(FILES ${chemical_data_files} DESTINATION ${SHARE_HOME}/${CHEM_GROUP}) | |
| 80 |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <!DOCTYPE index PUBLIC "-//CHEMSTRUCT//DTD Index 1.0//EN" "index.dtd"> | |
| 2 | <index> | |
| 3 | <title xml:lang="en">Water</title> | |
| 4 | <title xml:lang="de">Wasser</title> | |
| 5 | <title xml:lang="es">Agua</title> | |
| 6 | <title xml:lang="fr">Eau</title> | |
| 7 | <title xml:lang="nl">Water</title> | |
| 8 | <title xml:lang="tw">Water 水</title> | |
| 9 | <entry id="CS_oxidane"> | |
| 10 | <name xml:lang="en">Water</name> | |
| 11 | <name xml:lang="de">Wasser</name> | |
| 12 | <name xml:lang="fr">Eau</name> | |
| 13 | <name xml:lang="tw">Water 水</name> | |
| 14 | <filename>water</filename> | |
| 15 | <synonym xml:lang="en">Oxidane</synonym> | |
| 16 | <synonym xml:lang="de">Oxidan</synonym> | |
| 17 | <synonym xml:lang="fr">Oxidane</synonym> | |
| 18 | <synonym xml:lang="tw">Oxidane 氧烷</synonym> | |
| 19 | <authors>Jerome Pansanel</authors> | |
| 20 | <date>2006-05-10</date> | |
| 21 | </entry> | |
| 22 | </index> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <molecule xmlns="http://www.xml-cml.org/schema" | |
| 2 | xmlns:cml="http://www.xml-cml.org/dict/cml" | |
| 3 | xmlns:units="http://www.xml-cml.org/units/units" | |
| 4 | xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | |
| 5 | xmlns:iupac="http://www.iupac.org" | |
| 6 | id="CS_oxidane"> | |
| 7 | <formula concise=" H 2 O 1 "/> | |
| 8 | <identifier convention="iupac:inchi" value="1/H2O/h1H2"/> | |
| 9 | <name convention="IUPAC">Oxidane</name> | |
| 10 | <atomArray> | |
| 11 | <atom id="a1" elementType="H" x3="0.631087" y3="-0.026505" z3="0.474853"/> | |
| 12 | <atom id="a2" elementType="O" x3="0.147925" y3="0.029981" z3="-0.342190"/> | |
| 13 | <atom id="a3" elementType="H" x3="-0.779012" y3="-0.003476" z3="-0.132663"/> | |
| 14 | </atomArray> | |
| 15 | <bondArray> | |
| 16 | <bond atomRefs2="a1 a2" order="1"/> | |
| 17 | <bond atomRefs2="a2 a3" order="1"/> | |
| 18 | </bondArray> | |
| 19 | <propertyList> | |
| 20 | <property dictRef="cml:molwt" title="Molecular weight"> | |
| 21 | <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">18.0153</scalar> | |
| 22 | </property> | |
| 23 | <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | |
| 24 | <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">18.0105647</scalar> | |
| 25 | </property> | |
| 26 | <property dictRef="cml:mp" title="Melting point"> | |
| 27 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">0</scalar> | |
| 28 | </property> | |
| 29 | <property dictRef="cml:bp" title="Boiling point"> | |
| 30 | <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">100</scalar> | |
| 31 | </property> | |
| 32 | </propertyList> | |
| 33 | </molecule> |
| 0 | """CML file handler for Python. | |
| 1 | ||
| 2 | This module provides an xml handler for CML file. | |
| 3 | ||
| 4 | Exported classes: | |
| 5 | CMLHandler - CML file handler. | |
| 6 | """ | |
| 7 | ||
| 8 | import sys | |
| 9 | import xml.sax.handler | |
| 10 | ||
| 11 | class CMLHandler(xml.sax.handler.ContentHandler): | |
| 12 | """Class for receiving logical CML content events. | |
| 13 | ||
| 14 | It supports CML entities as defined by the 2.0 version. For more details, | |
| 15 | see http://www.xml-cml.org/ | |
| 16 | ||
| 17 | The order of event in this class mirrors the order of the information in | |
| 18 | the document. | |
| 19 | """ | |
| 20 | def __init__(self): | |
| 21 | """Creates an instance of the CMLHandler class. | |
| 22 | ||
| 23 | Set the object attributes with default values. | |
| 24 | """ | |
| 25 | self.id = "" | |
| 26 | self.formula = "" | |
| 27 | self.inchi = "InChI=" | |
| 28 | self.smiles = "" | |
| 29 | self.name = "" | |
| 30 | self.inName = False | |
| 31 | self.weight = "" | |
| 32 | self.inWeight = False | |
| 33 | self.monoisotopic_weight = "" | |
| 34 | self.inMonoisotopicWeight = False | |
| 35 | self.mp = "" | |
| 36 | self.mpSet = False | |
| 37 | self.inMp = False | |
| 38 | self.bp = "" | |
| 39 | self.inBp = False | |
| 40 | self.bpSet = False | |
| 41 | ||
| 42 | def startElement(self, name, attributes): | |
| 43 | """Signals the start of an element. | |
| 44 | ||
| 45 | The function set a variable depending on the element and the | |
| 46 | attributes. | |
| 47 | ||
| 48 | Parameters: | |
| 49 | name - contains the raw CML name of the element type as a string. | |
| 50 | attributes - contains an instance of the Attributes class. | |
| 51 | """ | |
| 52 | if name == "molecule": | |
| 53 | self.id = attributes["id"] | |
| 54 | ||
| 55 | if name == "formula": | |
| 56 | self.formula = attributes["concise"] | |
| 57 | ||
| 58 | if name == "identifier": | |
| 59 | self.inIdentifier = True | |
| 60 | if attributes["convention"] == "iupac:inchi": | |
| 61 | self.inchi += attributes["value"] | |
| 62 | ||
| 63 | if name == "name": | |
| 64 | self.inName = True | |
| 65 | ||
| 66 | if name == "scalar": | |
| 67 | if attributes["dictRef"] == "cml:molwt": | |
| 68 | self.inWeight = True | |
| 69 | elif attributes["dictRef"] == "cml:monoisotopicwt": | |
| 70 | self.inMonoisotopicWeight = True | |
| 71 | elif attributes["dictRef"] == "cml:mp": | |
| 72 | self.inMp = True | |
| 73 | elif attributes["dictRef"] == "cml:bp": | |
| 74 | self.inBp = True | |
| 75 | ||
| 76 | def characters(self, data): | |
| 77 | """Receives notification of character data. | |
| 78 | ||
| 79 | The parser will call this method to report each chunk of character | |
| 80 | data. | |
| 81 | ||
| 82 | Parameters: | |
| 83 | data - contains the chunk of character data. | |
| 84 | """ | |
| 85 | if self.inName: | |
| 86 | self.name += data | |
| 87 | ||
| 88 | if self.inWeight: | |
| 89 | self.weight += data | |
| 90 | ||
| 91 | if self.inMonoisotopicWeight: | |
| 92 | self.monoisotopic_weight += data | |
| 93 | ||
| 94 | if self.inMp: | |
| 95 | self.mp += data | |
| 96 | ||
| 97 | if self.inBp: | |
| 98 | self.bp += data | |
| 99 | ||
| 100 | def endElement(self,name): | |
| 101 | """Signals the end of an element. | |
| 102 | ||
| 103 | Parameters: | |
| 104 | name - contains the name of the element type. | |
| 105 | """ | |
| 106 | if name == "name": | |
| 107 | self.inName = False | |
| 108 | ||
| 109 | if name == "scalar": | |
| 110 | if self.inWeight: | |
| 111 | self.inWeight = False | |
| 112 | elif self.inMonoisotopicWeight: | |
| 113 | self.inMonoisotopicWeight = False | |
| 114 | elif self.inMp: | |
| 115 | self.inMp = False | |
| 116 | self.mp = self.mp.strip() | |
| 117 | if self.mp: | |
| 118 | self.mpSet = True | |
| 119 | elif self.inBp: | |
| 120 | self.inBp = False | |
| 121 | self.bp = self.bp.strip() | |
| 122 | if self.bp: | |
| 123 | self.bpSet = True | |
| 124 |
| 0 | """CML2XHTML converter for Python | |
| 1 | ||
| 2 | This module provides a convenient way to transform CML to XHTML. | |
| 3 | ||
| 4 | Exported classes: | |
| 5 | CMLWriter - Write a XHTML file with the content of a CML file | |
| 6 | """ | |
| 7 | import xhtmlwriter | |
| 8 | import os | |
| 9 | ||
| 10 | class CMLWriter: | |
| 11 | """ | |
| 12 | """ | |
| 13 | def __init__(self, fout, cml_handler, l10n_handler): | |
| 14 | """Creates an instance of the CMLWriter class. | |
| 15 | """ | |
| 16 | self.fout = fout | |
| 17 | self.cml = cml_handler | |
| 18 | self.l10n = l10n_handler | |
| 19 | ||
| 20 | def parseFormula(self, raw_formula): | |
| 21 | """Parse formula and return the HTML formula | |
| 22 | """ | |
| 23 | formula = raw_formula.strip() | |
| 24 | formula_ar = formula.split(" ") | |
| 25 | formula = "" | |
| 26 | idx = 0 | |
| 27 | subBool = False | |
| 28 | for i in formula_ar: | |
| 29 | if i == "1": | |
| 30 | idx += 1 | |
| 31 | elif idx % 2: # we are in the multiple section" | |
| 32 | formula += "<sub>" + i + "</sub>" | |
| 33 | idx += 1 | |
| 34 | else: # we are in the element section | |
| 35 | formula += i | |
| 36 | idx += 1 | |
| 37 | return formula | |
| 38 | ||
| 39 | def WriteXHTML(self, entry_details, lang, level): | |
| 40 | if entry_details.name.has_key(lang): | |
| 41 | title = entry_details.name[lang] | |
| 42 | else: | |
| 43 | title = entry_details.name['en'] | |
| 44 | ||
| 45 | cml_file = entry_details.path + '.cml' | |
| 46 | mol_file = entry_details.path + '.mol' | |
| 47 | smi_file = entry_details.path + '.smi' | |
| 48 | smiles = "" | |
| 49 | if os.path.isfile(smi_file): | |
| 50 | smiles_fin = open(smi_file,'r') | |
| 51 | smiles = smiles_fin.readline() | |
| 52 | idx = smiles.find("\t") | |
| 53 | smiles = smiles[:idx] | |
| 54 | smiles_fin.close() | |
| 55 | xhtmlout = xhtmlwriter.XHTMLWriter() | |
| 56 | xhtmlout.setOutput(self.fout) | |
| 57 | xhtmlout.setTitle(title) | |
| 58 | xhtmlout.addHead(' <script src="' + '../' * level + 'jmol/Jmol.js" type="text/javascript"></script>') | |
| 59 | xhtmlout.addHead(' <link rel="stylesheet" type="text/css" href="' + '../' * level + 'styles/style.css" />') | |
| 60 | xhtmlout.addHead(' <link rel="shortcut icon" href="' + '../' * level + 'images/favicon.ico" />') | |
| 61 | xhtmlout.addBody(' <div id="header">') | |
| 62 | xhtmlout.addBody(' <img src="'+ '../' * level + 'images/header.png" alt="Header image" />') | |
| 63 | xhtmlout.addBody(' </div>') | |
| 64 | xhtmlout.addBody(' <div id="menu">') | |
| 65 | xhtmlout.addBody(' <div class="path">') | |
| 66 | xhtmlout.addBody(' <a href="./index_' + lang + '.html" title="' + self.l10n.translate('Back to index', lang) + '">' + self.l10n.translate('Back to index', lang) + '</a>') | |
| 67 | xhtmlout.addBody(' </div>') | |
| 68 | xhtmlout.addBody(' <div class="index">') | |
| 69 | xhtmlout.addBody(' <a href="' + '../' * level + 'name_index_' + lang + '.html" title="' + self.l10n.translate('Name index', lang) + '">' + self.l10n.translate('Name index', lang) + '</a> | ') | |
| 70 | xhtmlout.addBody(' <a href="' + '../' * level + 'formula_index_' + lang + '.html" title="' + self.l10n.translate('Formula index', lang) + '">' + self.l10n.translate('Formula index', lang) + '</a>') | |
| 71 | xhtmlout.addBody(' </div>') | |
| 72 | xhtmlout.addBody(' </div>') | |
| 73 | xhtmlout.addBody(' <div id="main">') | |
| 74 | xhtmlout.addBody(' <div id="molecule">') | |
| 75 | xhtmlout.addBody(' <div id="properties">') | |
| 76 | xhtmlout.addBody(' <h3>' + self.l10n.translate('Properties', lang) + '</h3>') | |
| 77 | xhtmlout.addBody(' <ul>') | |
| 78 | xhtmlout.addBody(' <li>' + self.l10n.translate('Name: ', lang) + title + '</li>') | |
| 79 | xhtmlout.addBody(' <li>' + self.l10n.translate('IUPAC name: ', lang) + self.cml.name + '</li>') | |
| 80 | xhtmlout.addBody(' <li>' + self.l10n.translate('Formula: ', lang) + self.parseFormula(self.cml.formula) + '</li>') | |
| 81 | xhtmlout.addBody(' <li>' + self.l10n.translate('Molecular weight: ', lang) + self.cml.weight + ' g/mol</li>') | |
| 82 | xhtmlout.addBody(' <li>' + self.l10n.translate('Monoisotopic weight: ', lang) + self.cml.monoisotopic_weight + ' g/mol</li>') | |
| 83 | if self.cml.mpSet: | |
| 84 | if self.cml.mp.count(">"): | |
| 85 | mp = self.cml.mp.replace(">","").strip() | |
| 86 | mpK = str(int(mp) + 273) | |
| 87 | else: | |
| 88 | mpK = str(int(self.cml.mp) + 273) | |
| 89 | xhtmlout.addBody(' <li>' + self.l10n.translate('Melting point: ', lang) + self.cml.mp + ' °C ('+ mpK + ' K)</li>') | |
| 90 | if self.cml.bpSet: | |
| 91 | if self.cml.bp.count(">"): | |
| 92 | bp = self.cml.bp.replace(">","").strip() | |
| 93 | bpK = str(int(bp) + 273) | |
| 94 | else: | |
| 95 | bpK = str(int(self.cml.bp) + 273) | |
| 96 | xhtmlout.addBody(' <li>' + self.l10n.translate('Boiling point: ', lang) + self.cml.bp + ' °C (' + bpK + ' K)</li>') | |
| 97 | ######################################################### | |
| 98 | # Writing synonyms | |
| 99 | # | |
| 100 | # Write only if synonyms (localized or english) are | |
| 101 | # available | |
| 102 | ######################################################### | |
| 103 | if entry_details.synDict.has_key(lang): | |
| 104 | if len(entry_details.synDict[lang]) == 1: | |
| 105 | xhtmlout.addBody(' <li>' + self.l10n.translate('Synonym:', lang) ) | |
| 106 | else: | |
| 107 | xhtmlout.addBody(' <li>' + self.l10n.translate('Synonyms:', lang) ) | |
| 108 | xhtmlout.addBody(' <ul>') | |
| 109 | for synonym in entry_details.synDict[lang]: | |
| 110 | xhtmlout.addBody(' <li>' + synonym + '</li>') | |
| 111 | xhtmlout.addBody(' </ul>') | |
| 112 | xhtmlout.addBody(' </li>') | |
| 113 | elif entry_details.synDict.has_key('en'): | |
| 114 | if len(entry_details.synDict['en']) == 1: | |
| 115 | xhtmlout.addBody(' <li>' + self.l10n.translate('Synonym:', lang) ) | |
| 116 | else: | |
| 117 | xhtmlout.addBody(' <li>' + self.l10n.translate('Synonyms:', lang) ) | |
| 118 | xhtmlout.addBody(' <ul>') | |
| 119 | for synonym in entry_details.synDict['en']: | |
| 120 | xhtmlout.addBody(' <li>' + synonym + ' (<i>en</i>)</li>') | |
| 121 | xhtmlout.addBody(' </ul>') | |
| 122 | xhtmlout.addBody(' </li>') | |
| 123 | ######################################################### | |
| 124 | # Writing abbreviations | |
| 125 | # | |
| 126 | # Write only if abbreviations are available | |
| 127 | ######################################################### | |
| 128 | if len(entry_details.abbreviation): | |
| 129 | if len(entry_details.abbreviation) == 1: | |
| 130 | xhtmlout.addBody(' <li>' + self.l10n.translate('Abbreviation:', lang) ) | |
| 131 | else: | |
| 132 | xhtmlout.addBody(' <li>' + self.l10n.translate('Abbreviations:', lang) ) | |
| 133 | xhtmlout.addBody(' <ul>') | |
| 134 | for abbreviation in entry_details.abbreviation: | |
| 135 | xhtmlout.addBody(' <li>' + abbreviation + '</li>') | |
| 136 | xhtmlout.addBody(' </ul>') | |
| 137 | xhtmlout.addBody(' </li>') | |
| 138 | xhtmlout.addBody(' </ul>') | |
| 139 | xhtmlout.addBody(' </div>') | |
| 140 | xhtmlout.addBody(' <div id="structure">') | |
| 141 | xhtmlout.addBody(' <h3>' + self.l10n.translate('Structure', lang) + '</h3>') | |
| 142 | xhtmlout.addBody(' <script type="text/javascript">') | |
| 143 | xhtmlout.addBody(' jmolInitialize("' + '../' * level + 'jmol", window.location.protocol == "file:");') | |
| 144 | xhtmlout.addBody(' jmolSetAppletColor("white");') | |
| 145 | xhtmlout.addBody(' jmolApplet(300, "load ' + cml_file + '");') | |
| 146 | xhtmlout.addBody(' </script>') | |
| 147 | xhtmlout.addBody(' </div>') | |
| 148 | xhtmlout.addBody(' <div id="download">') | |
| 149 | xhtmlout.addBody(' <h3>' + self.l10n.translate('Structure Download', lang) + '</h3>') | |
| 150 | xhtmlout.addBody(' <ul>') | |
| 151 | xhtmlout.addBody(' <li>' + self.l10n.translate('In CML format', lang) + ' <a href="' + cml_file + '" title="CML"><img src="' + '../'*level + 'images/download.png" alt="Download cml file" /></a></li>') | |
| 152 | if os.path.isfile(mol_file): | |
| 153 | xhtmlout.addBody(' <li>' + self.l10n.translate('In MOL format', lang) + ' <a href="' + mol_file + '" title="MOL"><img src="' + '../'*level + 'images/download.png" alt="Download mol file" /></a></li>') | |
| 154 | xhtmlout.addBody(' </ul>') | |
| 155 | xhtmlout.addBody(' </div>') | |
| 156 | xhtmlout.addBody(' <div id="inchi">') | |
| 157 | xhtmlout.addBody(' <h3>' + self.l10n.translate('InChI', lang) + '</h3>') | |
| 158 | if len(self.cml.inchi) > 80: | |
| 159 | htmlinchi = "" | |
| 160 | size = int(len(self.cml.inchi)/80) | |
| 161 | for i in range(0,size): | |
| 162 | htmlinchi += self.cml.inchi[i*80:(i+1)*80] + "<br />\n" | |
| 163 | htmlinchi += self.cml.inchi[size*80:len(self.cml.inchi)] | |
| 164 | else: | |
| 165 | htmlinchi = self.cml.inchi | |
| 166 | xhtmlout.addBody(' <span class="inchi">' + htmlinchi + '</span>') | |
| 167 | xhtmlout.addBody(' </div>') | |
| 168 | if smiles: | |
| 169 | xhtmlout.addBody(' <div id="smiles">') | |
| 170 | xhtmlout.addBody(' <h3>' + self.l10n.translate('SMILES', lang) + '</h3>') | |
| 171 | if len(smiles) > 80: | |
| 172 | htmlsmiles = "" | |
| 173 | size = int(len(smiles)/80) | |
| 174 | for i in range(0,size): | |
| 175 | htmlsmiles += smiles[i*80:(i+1)*80] + "<br />\n" | |
| 176 | htmlsmiles += smiles[size*80:len(smiles)] | |
| 177 | else: | |
| 178 | htmlsmiles = smiles | |
| 179 | xhtmlout.addBody(' <span class="smiles">' + htmlsmiles + '</span>') | |
| 180 | xhtmlout.addBody(' </div>') | |
| 181 | xhtmlout.addBody(' </div>') | |
| 182 | xhtmlout.addBody(' </div>') | |
| 183 | xhtmlout.addFooter('<p><a href="'+'../' * level +'htdocs/notices.html" title="Legal Notices">Legal Notices</a></p>') | |
| 184 | xhtmlout.write() |
| 0 | import xhtmlwriter | |
| 1 | ||
| 2 | class DataIndexWriter: | |
| 3 | def __init__(self, fout, data_list, l10n_handler): | |
| 4 | self.fout = fout | |
| 5 | self.data_list = data_list | |
| 6 | self.l10n = l10n_handler | |
| 7 | ||
| 8 | def get_formula(self, formula_ar): | |
| 9 | formula = "" | |
| 10 | idx = 0 | |
| 11 | subBool = False | |
| 12 | for i in formula_ar: | |
| 13 | if i == "1": | |
| 14 | idx += 1 | |
| 15 | continue | |
| 16 | if idx % 2: | |
| 17 | formula += "<sub>" + i | |
| 18 | subBool = True | |
| 19 | idx += 1 | |
| 20 | else: | |
| 21 | if subBool: | |
| 22 | formula += "</sub>" | |
| 23 | subBool = False | |
| 24 | formula += i | |
| 25 | idx += 1 | |
| 26 | if subBool: | |
| 27 | formula += "</sub>" | |
| 28 | return formula | |
| 29 | ||
| 30 | def WriteXHTML(self, title, lang): | |
| 31 | size = len(self.data_list)/3 | |
| 32 | if len(self.data_list) % 3: | |
| 33 | size += 1 | |
| 34 | xhtmlout = xhtmlwriter.XHTMLWriter() | |
| 35 | xhtmlout.setOutput(self.fout + "_" + lang + ".html") | |
| 36 | xhtmlout.setTitle(title) | |
| 37 | xhtmlout.addHead(' <link rel="stylesheet" type="text/css" href="./styles/style.css" />') | |
| 38 | xhtmlout.addHead(' <link rel="shortcut icon" href="./images/favicon.ico" />') | |
| 39 | xhtmlout.addBody(' <div id="header">') | |
| 40 | xhtmlout.addBody(' <img src="./images/header.png" alt="Header image" />') | |
| 41 | xhtmlout.addBody(' </div>') | |
| 42 | xhtmlout.addBody(' <div id="menu">') | |
| 43 | xhtmlout.addBody(' <div class="path">') | |
| 44 | xhtmlout.addBody(' <a href="./index_' + lang + '.html" title="' + self.l10n.translate('Back to index', lang) + '">' + self.l10n.translate('Back to index', lang) + '</a>') | |
| 45 | xhtmlout.addBody(' </div>') | |
| 46 | xhtmlout.addBody(' <div class="index">') | |
| 47 | xhtmlout.addBody(' <a href="./name_index_' + lang + '.html" title="' + self.l10n.translate('Name index', lang) + '">' + self.l10n.translate('Name index', lang) + '</a> | ') | |
| 48 | xhtmlout.addBody(' ' + self.l10n.translate('Formula index', lang)) | |
| 49 | xhtmlout.addBody(' </div>') | |
| 50 | xhtmlout.addBody(' </div>') | |
| 51 | xhtmlout.addBody(' <div id="main">') | |
| 52 | xhtmlout.addBody(' <div id="formula_index">') | |
| 53 | xhtmlout.addBody(' <table class="data">') | |
| 54 | for i in range(0, size): | |
| 55 | xhtmlout.addBody(' <tr>') | |
| 56 | xhtmlout.addBody(' <td><a href="' + self.data_list[i][0][1] + "_" + lang + '.html" title="'+ self.data_list[i][1] +'">' + self.get_formula(self.data_list[i][0][0]) + '</a></td>') | |
| 57 | if (size + i) < len(self.data_list): | |
| 58 | xhtmlout.addBody(' <td><a href="' + self.data_list[size+i][0][1] + "_" + lang + '.html" title="'+ self.data_list[size+i][1] +'">' + self.get_formula(self.data_list[size+i][0][0]) + '</a></td>') | |
| 59 | else: | |
| 60 | xhtmlout.addBody(' <td></td>') | |
| 61 | if (2*size + i) < len(self.data_list): | |
| 62 | xhtmlout.addBody(' <td><a href="' + self.data_list[2*size+i][0][1] + "_" + lang + '.html" title="'+ self.data_list[2*size+i][1] +'">' + self.get_formula(self.data_list[2*size+i][0][0]) + '</a></td>') | |
| 63 | else: | |
| 64 | xhtmlout.addBody(' <td></td>') | |
| 65 | xhtmlout.addBody(' </tr>') | |
| 66 | xhtmlout.addBody(' </table>') | |
| 67 | xhtmlout.addBody(' </div>') | |
| 68 | xhtmlout.addBody(' </div>') | |
| 69 | xhtmlout.write() |
| 0 | """Index file handler for Python. | |
| 1 | ||
| 2 | Exported classes: | |
| 3 | Entry - a entry class. | |
| 4 | IndexHandler - Index file handler. | |
| 5 | """ | |
| 6 | ||
| 7 | import xml.sax.handler | |
| 8 | ||
| 9 | class Entry: | |
| 10 | """Class for common index entry. | |
| 11 | ||
| 12 | It contains each feature of an entry element. | |
| 13 | """ | |
| 14 | def __init__(self): | |
| 15 | """Creates an instance of the Entry class. | |
| 16 | ||
| 17 | Set the object attributes with default values. | |
| 18 | """ | |
| 19 | self.id = "" | |
| 20 | self.name = {} | |
| 21 | self.path = "" | |
| 22 | self.synDict = {} | |
| 23 | self.abbreviation = [] | |
| 24 | self.authors = "" | |
| 25 | self.date = "" | |
| 26 | ||
| 27 | class IndexHandler(xml.sax.handler.ContentHandler): | |
| 28 | """Class for receiving logical Index content events. | |
| 29 | ||
| 30 | It supports Index entities as defined in the project's DTD. | |
| 31 | For more details, see xml/index.dtd | |
| 32 | """ | |
| 33 | def __init__(self): | |
| 34 | """Creates an instance of the IndexHandler class. | |
| 35 | ||
| 36 | Set the object attributes with default values. | |
| 37 | """ | |
| 38 | self.title = {} | |
| 39 | self.titleLang = "" | |
| 40 | self.inTitle = False | |
| 41 | self.entry = None | |
| 42 | self.entryList = {'dir': [], 'file': []} | |
| 43 | self.inEntry = False | |
| 44 | self.nameLang = "" | |
| 45 | self.inName = False | |
| 46 | self.inDirname = False | |
| 47 | self.inFilename = False | |
| 48 | self.type = None | |
| 49 | self.synonym = "" | |
| 50 | self.synLang = "" | |
| 51 | self.inSynonym = False | |
| 52 | self.abbreviation = "" | |
| 53 | self.inAbbreviation = False | |
| 54 | self.inAuthors = False | |
| 55 | self.inDate = False | |
| 56 | ||
| 57 | def startElement(self, name, attributes): | |
| 58 | """Signals the start of an element. | |
| 59 | ||
| 60 | The function set a variable depending on the element and the attribut. | |
| 61 | ||
| 62 | Parameters: | |
| 63 | name - contains the element name as a string. | |
| 64 | attributes - contains an instance of the Attributes class. | |
| 65 | """ | |
| 66 | if name == "title": | |
| 67 | self.inTitle = True | |
| 68 | if attributes.has_key("xml:lang"): | |
| 69 | self.titleLang = unicode.encode(attributes["xml:lang"]) | |
| 70 | if self.titleLang == "": | |
| 71 | self.titleLang = "en" | |
| 72 | else: | |
| 73 | self.titleLang = "en" | |
| 74 | self.title[self.titleLang] = "" | |
| 75 | ||
| 76 | if name == "entry": | |
| 77 | self.inEntry = True | |
| 78 | self.entry = Entry() | |
| 79 | ||
| 80 | if name == "name": | |
| 81 | self.inName = True | |
| 82 | if attributes.has_key("xml:lang"): | |
| 83 | self.nameLang = unicode.encode(attributes["xml:lang"]) | |
| 84 | if self.nameLang == "": | |
| 85 | self.nameLang = "en" | |
| 86 | else: | |
| 87 | self.nameLang = "en" | |
| 88 | self.entry.name[self.nameLang] = "" | |
| 89 | ||
| 90 | if name == "dirname": | |
| 91 | self.inDirname = True | |
| 92 | self.type = "dir" | |
| 93 | ||
| 94 | if name == "filename": | |
| 95 | self.inFilename = True | |
| 96 | self.type = "file" | |
| 97 | ||
| 98 | if name == "synonym": | |
| 99 | self.inSynonym = True | |
| 100 | if attributes.has_key("xml:lang"): | |
| 101 | self.synLang = unicode.encode(attributes["xml:lang"]) | |
| 102 | if self.synLang == "": | |
| 103 | self.synLang = "en" | |
| 104 | else: | |
| 105 | self.synLang ="en" | |
| 106 | if not self.entry.synDict.has_key(self.synLang): | |
| 107 | self.entry.synDict[self.synLang] = [] | |
| 108 | ||
| 109 | if name == "abbrev": | |
| 110 | self.inAbbreviation = True | |
| 111 | ||
| 112 | if name == "authors": | |
| 113 | self.inAuthors = True | |
| 114 | ||
| 115 | if name == "date": | |
| 116 | self.inDate = True | |
| 117 | ||
| 118 | def characters(self, data): | |
| 119 | """Receives notification of character data. | |
| 120 | ||
| 121 | The parser will call this method to report each chunk of character | |
| 122 | data. | |
| 123 | ||
| 124 | Parameters: | |
| 125 | data - contains the chunk of character data. | |
| 126 | """ | |
| 127 | if self.inTitle: | |
| 128 | self.title[self.titleLang] += data | |
| 129 | elif self.inName: | |
| 130 | self.entry.name[self.nameLang] += data | |
| 131 | elif self.inDirname: | |
| 132 | self.entry.path += data | |
| 133 | elif self.inFilename: | |
| 134 | self.entry.path += data | |
| 135 | elif self.inSynonym: | |
| 136 | self.synonym += data | |
| 137 | elif self.inAbbreviation: | |
| 138 | self.abbreviation += data | |
| 139 | elif self.inAuthors: | |
| 140 | self.entry.authors += data | |
| 141 | elif self.inDate: | |
| 142 | self.entry.date += data | |
| 143 | ||
| 144 | def endElement(self,name): | |
| 145 | """Signals the end of an element. | |
| 146 | ||
| 147 | Parameters: | |
| 148 | name - contains the name of the element type. | |
| 149 | """ | |
| 150 | if name == "title": | |
| 151 | self.inTitle = False | |
| 152 | self.titleLang = "" | |
| 153 | ||
| 154 | elif name == "entry": | |
| 155 | if self.type == "file": | |
| 156 | self.entryList["file"].append(self.entry) | |
| 157 | else: | |
| 158 | self.entryList["dir"].append(self.entry) | |
| 159 | self.entry = None | |
| 160 | self.inEntry = False | |
| 161 | ||
| 162 | elif name == "name": | |
| 163 | self.inName = False | |
| 164 | self.nameLang = "" | |
| 165 | ||
| 166 | elif name == "dirname": | |
| 167 | self.inDirname = False | |
| 168 | ||
| 169 | elif name == "filename": | |
| 170 | self.inFilename = False | |
| 171 | ||
| 172 | elif name == "synonym": | |
| 173 | try: | |
| 174 | self.entry.synDict[self.synLang].append(self.synonym) | |
| 175 | except: | |
| 176 | sys.stderr.write("[ERROR] Could not append the " \ | |
| 177 | + "synonym to " % (self.synonym) \ | |
| 178 | + "the %s dictionary.\n" % (self.synLang)) | |
| 179 | self.synonym = "" | |
| 180 | self.inSynonym = False | |
| 181 | self.synLang = "" | |
| 182 | ||
| 183 | elif name == "abbrev": | |
| 184 | self.inAbbreviation = False | |
| 185 | self.entry.abbreviation.append(self.abbreviation) | |
| 186 | self.abbreviation = "" | |
| 187 | ||
| 188 | elif name == "authors": | |
| 189 | self.inAuthors = False | |
| 190 | ||
| 191 | elif name == "date": | |
| 192 | self.inDate = False |
| 0 | import xhtmlwriter | |
| 1 | ||
| 2 | class IndexWriter: | |
| 3 | """Class for creating an index file | |
| 4 | """ | |
| 5 | def __init__(self, fout, index_handler, l10n_handler): | |
| 6 | """Creates an instance of the class. | |
| 7 | """ | |
| 8 | self.fout = fout | |
| 9 | self.index = index_handler | |
| 10 | self.l10n = l10n_handler | |
| 11 | ||
| 12 | def WriteXHTML(self, index_title, lang, level): | |
| 13 | """ | |
| 14 | """ | |
| 15 | xhtmlout = xhtmlwriter.XHTMLWriter() | |
| 16 | xhtmlout.setOutput(self.fout) | |
| 17 | if index_title.has_key(lang): | |
| 18 | xhtmlout.setTitle(index_title[lang]) | |
| 19 | else: | |
| 20 | xhtmlout.setTitle(index_title['en']) | |
| 21 | xhtmlout.addHead(' <link rel="stylesheet" type="text/css" href="' + '../' * level + 'styles/style.css" />') | |
| 22 | xhtmlout.addHead(' <link rel="shortcut icon" href="' + '../' * level + 'images/favicon.ico" />') | |
| 23 | xhtmlout.addBody(' <div id="header">') | |
| 24 | xhtmlout.addBody(' <img src="'+ '../' * level + 'images/header.png" alt="Header image" />') | |
| 25 | xhtmlout.addBody(' </div>') | |
| 26 | xhtmlout.addBody(' <div id="menu">') | |
| 27 | xhtmlout.addBody(' <div class="path">') | |
| 28 | if level > 0: | |
| 29 | xhtmlout.addBody(' <a href="../index_' + lang + '.html">' + self.l10n.translate('Previous', lang) + '</a>') | |
| 30 | else: | |
| 31 | xhtmlout.addBody(' ') | |
| 32 | xhtmlout.addBody(' </div>') | |
| 33 | xhtmlout.addBody(' <div class="index">') | |
| 34 | xhtmlout.addBody(' <a href="' + '../' * level + 'name_index_' + lang + '.html" title="' + self.l10n.translate('Name index', lang) + '">' + self.l10n.translate('Name index', lang) + '</a> | ') | |
| 35 | xhtmlout.addBody(' <a href="' + '../' * level + 'formula_index_' + lang + '.html" title="' + self.l10n.translate('Formula index', lang) + '">' + self.l10n.translate('Formula index', lang) + '</a>') | |
| 36 | xhtmlout.addBody(' </div>') | |
| 37 | xhtmlout.addBody(' </div>') | |
| 38 | xhtmlout.addBody(' <div id="main">') | |
| 39 | """ | |
| 40 | Create a list of directories | |
| 41 | """ | |
| 42 | if len(self.index.entryList["dir"]) > 0: | |
| 43 | # Order the entry list by alphabetic order | |
| 44 | entryDict = {} | |
| 45 | for entry in self.index.entryList["dir"]: | |
| 46 | if entry.name.has_key(lang): | |
| 47 | entryDict[entry.name[lang]] = entry | |
| 48 | else: | |
| 49 | entryDict[entry.name['en']] = entry | |
| 50 | keys = entryDict.keys() | |
| 51 | keys.sort() | |
| 52 | xhtmlout.addBody(' <div id="directories">') | |
| 53 | xhtmlout.addBody(' <h2>'+ self.l10n.translate("Directories", lang) +'</h2>') | |
| 54 | xhtmlout.addBody(' <ul id="directory_list">') | |
| 55 | for key in keys: | |
| 56 | entry = entryDict[key] | |
| 57 | if entry.name.has_key(lang): | |
| 58 | xhtmlout.addBody(' <li><a href="./' + entry.path + '/index_' + lang + '.html">' + entry.name[lang] + '</a></li>') | |
| 59 | else: | |
| 60 | xhtmlout.addBody(' <li><a href="./' + entry.path + '/index_' + lang + '.html">' + entry.name['en'] + ' (<i>en</i>)</a></li>') | |
| 61 | xhtmlout.addBody(' </ul>') | |
| 62 | xhtmlout.addBody(' </div>') | |
| 63 | """ | |
| 64 | Create list of files | |
| 65 | """ | |
| 66 | if len(self.index.entryList["file"]) > 0: | |
| 67 | # Order the entry list by alphabetic order | |
| 68 | entryDict = {} | |
| 69 | for entry in self.index.entryList["file"]: | |
| 70 | if entry.name.has_key(lang): | |
| 71 | entryDict[entry.name[lang]] = entry | |
| 72 | else: | |
| 73 | entryDict[entry.name['en']] = entry | |
| 74 | keys = entryDict.keys() | |
| 75 | keys.sort() | |
| 76 | xhtmlout.addBody(' <div id="files">') | |
| 77 | xhtmlout.addBody(' <h2>' + self.l10n.translate("Names", lang) + '</h2>') | |
| 78 | xhtmlout.addBody(' <ul id="directory_list">') | |
| 79 | for key in keys: | |
| 80 | entry = entryDict[key] | |
| 81 | if entry.name.has_key(lang): | |
| 82 | xhtmlout.addBody(' <li><a href="./' + entry.path + '_' + lang + '.html">' + entry.name[lang] + '</a></li>') | |
| 83 | else: | |
| 84 | xhtmlout.addBody(' <li><a href="./' + entry.path + '_' + lang + '.html">' + entry.name['en'] + ' (<i>en</i>)</a></li>') | |
| 85 | xhtmlout.addBody(' </ul>') | |
| 86 | xhtmlout.addBody(' </div>') | |
| 87 | xhtmlout.addBody(' </div>') | |
| 88 | xhtmlout.addFooter('<p><a href="'+'../' * level +'htdocs/notices.html" title="Legal Notices">Legal Notices</a></p>') | |
| 89 | xhtmlout.write() |
| 0 | """L10N file handler for Python. | |
| 1 | ||
| 2 | Exported classes: | |
| 3 | L10NHandler - L10N file handler. | |
| 4 | """ | |
| 5 | ||
| 6 | import xml.sax.handler | |
| 7 | ||
| 8 | class L10NHandler(xml.sax.handler.ContentHandler): | |
| 9 | """Class for receiving logical L10N content events. | |
| 10 | ||
| 11 | It supports L10N entities as defined in the following file: | |
| 12 | xml/l10n.dtd | |
| 13 | ||
| 14 | The order of event in this class mirrors the order of the information in | |
| 15 | the document. | |
| 16 | """ | |
| 17 | def __init__(self): | |
| 18 | """Creates an instance of the L10NHandler class. | |
| 19 | ||
| 20 | The function set the object attributes with default values. | |
| 21 | """ | |
| 22 | self.msgDict = {} | |
| 23 | self.msgid = "" | |
| 24 | self.inMsgid = False | |
| 25 | self.msg = "" | |
| 26 | self.msgLang ="" | |
| 27 | self.inMsg = False | |
| 28 | ||
| 29 | def startElement(self, name, attributes): | |
| 30 | """Signals the start of an element. | |
| 31 | ||
| 32 | The function set a variable depending on the element and the | |
| 33 | attribut. | |
| 34 | ||
| 35 | Parameters: | |
| 36 | name - contains the raw CML name of the element type as a string. | |
| 37 | attributes - contains an instance of the Attributes class. | |
| 38 | """ | |
| 39 | if name == "msgid": | |
| 40 | self.inMsgid = True | |
| 41 | ||
| 42 | if name == "msg": | |
| 43 | if attributes.has_key('xml:lang'): | |
| 44 | self.msgLang = unicode.encode(attributes["xml:lang"]) | |
| 45 | else: | |
| 46 | self.msgLang = "en" | |
| 47 | self.inMsg = True | |
| 48 | ||
| 49 | def characters(self, data): | |
| 50 | """Receives notification of character data. | |
| 51 | ||
| 52 | The parser will call this method to report each chunk of character | |
| 53 | data. | |
| 54 | ||
| 55 | Parameters: | |
| 56 | data - contains the chunk of character data. | |
| 57 | """ | |
| 58 | if self.inMsgid: | |
| 59 | self.msgid += data | |
| 60 | ||
| 61 | if self.inMsg: | |
| 62 | self.msg += data | |
| 63 | ||
| 64 | def endElement(self,name): | |
| 65 | """Signals the end of an element in non-namespace mode. | |
| 66 | ||
| 67 | Parameters: | |
| 68 | name - contains the name of the element type. | |
| 69 | """ | |
| 70 | if name == "msgid": | |
| 71 | self.inMsgid = False | |
| 72 | self.msgDict[self.msgid] = {} | |
| 73 | ||
| 74 | if name == "msg": | |
| 75 | self.inMsg = False | |
| 76 | self.msgDict[self.msgid][self.msgLang] = self.msg | |
| 77 | self.msgLang = "" | |
| 78 | self.msg = "" | |
| 79 | ||
| 80 | if name == "msgset": | |
| 81 | self.msgid = "" | |
| 82 | ||
| 83 | def translate(self, msgid, lang): | |
| 84 | """Translates a string | |
| 85 | ||
| 86 | Parameters: | |
| 87 | msgid - contains the msgid to translate. | |
| 88 | lang - contains the destination language. | |
| 89 | ||
| 90 | Returns: | |
| 91 | a string - either the translated string if the translation is | |
| 92 | available or the msgid in other cases. | |
| 93 | """ | |
| 94 | if self.msgDict.has_key(msgid) and self.msgDict[msgid].has_key(lang): | |
| 95 | return self.msgDict[msgid][lang] | |
| 96 | else: | |
| 97 | return msgid |
| 0 | #!/usr/bin/python | |
| 1 | ||
| 2 | """This file generates the index filesi in the top directory: | |
| 3 | - src/name_index_lang.html | |
| 4 | - src/raw_formula_lang.html | |
| 5 | - src/index_lang.html | |
| 6 | """ | |
| 7 | ||
| 8 | import sys | |
| 9 | import os | |
| 10 | import xml.sax | |
| 11 | import l10nhandler | |
| 12 | import indexhandler | |
| 13 | import indexwriter | |
| 14 | import nameindexwriter | |
| 15 | import formulaindexwriter | |
| 16 | ||
| 17 | def get_formula_ar(file): | |
| 18 | fin = open(unicode.encode(file) + ".cml", 'r') | |
| 19 | for line in fin: | |
| 20 | if line.count("formula concise"): | |
| 21 | idx = line.find('=') + 2 | |
| 22 | line = line[idx:] | |
| 23 | idx = line.find('"') | |
| 24 | formula = line[:idx].strip() | |
| 25 | formula_ar = formula.split(" ") | |
| 26 | return formula_ar | |
| 27 | return [] | |
| 28 | ||
| 29 | def formulaCmp(tuple1, tuple2): | |
| 30 | formula1 = tuple1[0][0] | |
| 31 | formula2 = tuple2[0][0] | |
| 32 | if formula1 == formula2: | |
| 33 | return 0 | |
| 34 | count = min( len(formula1), len(formula2) ) | |
| 35 | for i in range(0, count): | |
| 36 | if i%2: | |
| 37 | if cmp( int(formula1[i]), int(formula2[i]) ) != 0: | |
| 38 | return cmp( int(formula1[i]), int(formula2[i]) ) | |
| 39 | else: | |
| 40 | if cmp( formula1[i],formula2[i]) != 0: | |
| 41 | return cmp( formula1[i], formula2[i] ) | |
| 42 | return cmp( len(formula1), len(formula2) ) | |
| 43 | ||
| 44 | sourceDir = sys.argv[1] | |
| 45 | if not os.path.isdir(sourceDir): | |
| 46 | print "Error: "+ sourceDir + ": no such directory" | |
| 47 | sys.exit(1) | |
| 48 | indexFile = sys.argv[2] | |
| 49 | level = int(sys.argv[3]) | |
| 50 | langList = sys.argv[4:] | |
| 51 | ||
| 52 | skip_dir = ['jmol','images','styles'] | |
| 53 | ||
| 54 | current_binary_dir = os.path.abspath(os.curdir) | |
| 55 | ||
| 56 | os.chdir(sourceDir + os.path.sep + "src") | |
| 57 | ||
| 58 | src_list = os.listdir(os.curdir) | |
| 59 | ||
| 60 | name_list = [] | |
| 61 | formula_list = [] | |
| 62 | ||
| 63 | # Parse l10n.xml for l10n support | |
| 64 | l10n_parser = xml.sax.make_parser() | |
| 65 | l10n_handler = l10nhandler.L10NHandler() | |
| 66 | l10n_parser.setContentHandler(l10n_handler) | |
| 67 | l10n_file = sourceDir + os.path.sep + "xml" + os.path.sep + "l10n.xml" | |
| 68 | l10n_parser.parse(l10n_file) | |
| 69 | ||
| 70 | # find the index.xml files in the subdirectories and index the data | |
| 71 | for dir in src_list: | |
| 72 | if os.path.isdir(dir) and dir not in skip_dir: | |
| 73 | os.chdir(dir) | |
| 74 | if os.path.isfile("index.xml"): | |
| 75 | index_parser = xml.sax.make_parser() | |
| 76 | index_parser.setFeature(xml.sax.handler.feature_external_ges, 0) | |
| 77 | index_handler = indexhandler.IndexHandler() | |
| 78 | index_parser.setContentHandler(index_handler) | |
| 79 | print os.path.realpath(os.path.curdir) | |
| 80 | index_parser.parse("index.xml") | |
| 81 | for entry in index_handler.entryList["file"]: | |
| 82 | name_list.append( (entry.name["en"], "./" + dir +"/" + entry.path) ) | |
| 83 | formula_list.append( [(get_formula_ar(entry.path), "./" + dir +"/" + entry.path), entry.name["en"] ]) | |
| 84 | os.chdir(os.pardir) | |
| 85 | os.chdir(current_binary_dir) | |
| 86 | name_list.sort() | |
| 87 | formula_list.sort(formulaCmp) | |
| 88 | data_index = nameindexwriter.DataIndexWriter("name_index",name_list,l10n_handler) | |
| 89 | formula_index = formulaindexwriter.DataIndexWriter("formula_index",formula_list,l10n_handler) | |
| 90 | ||
| 91 | # parse the top index file | |
| 92 | index_parser = xml.sax.make_parser() | |
| 93 | index_parser.setFeature(xml.sax.handler.feature_external_ges, 0) | |
| 94 | index_handler = indexhandler.IndexHandler() | |
| 95 | index_parser.setContentHandler(index_handler) | |
| 96 | index_parser.parse(indexFile) | |
| 97 | index = indexwriter.IndexWriter(indexFile,index_handler,l10n_handler) | |
| 98 | ||
| 99 | for lang in langList: | |
| 100 | data_index.WriteXHTML("Name index", lang) | |
| 101 | formula_index.WriteXHTML("Formula index", lang) | |
| 102 | index = indexwriter.IndexWriter("index_" + lang + ".html",index_handler,l10n_handler) | |
| 103 | index.WriteXHTML(index_handler.title,lang,level) |
| 0 | #!/usr/bin/python | |
| 1 | """This module can transform index file into xhtml file | |
| 2 | ||
| 3 | No class or function are defined | |
| 4 | """ | |
| 5 | import sys | |
| 6 | import os | |
| 7 | import xml.sax | |
| 8 | import l10nhandler | |
| 9 | import indexhandler | |
| 10 | import indexwriter | |
| 11 | import cmlhandler | |
| 12 | import cmlwriter | |
| 13 | ||
| 14 | source_dir = sys.argv[1] | |
| 15 | if not os.path.isdir(source_dir): | |
| 16 | sys.stderror.write("[ERROR] %s: no such directory.\n" % (source_dir)) | |
| 17 | sys.exit(1) | |
| 18 | indexFile = sys.argv[2] | |
| 19 | level = int(sys.argv[3]) | |
| 20 | langList = sys.argv[4:] | |
| 21 | # Get the level into CMake ? | |
| 22 | root = os.path.realpath(os.curdir) | |
| 23 | ||
| 24 | if os.path.isfile(indexFile): | |
| 25 | ||
| 26 | # Parse l10n.xml for l10n support | |
| 27 | l10n_parser = xml.sax.make_parser() | |
| 28 | l10n_handler = l10nhandler.L10NHandler() | |
| 29 | l10n_parser.setContentHandler(l10n_handler) | |
| 30 | l10n_parser.parse(source_dir + "/xml/l10n.xml") | |
| 31 | ||
| 32 | # Parse index file | |
| 33 | index_parser = xml.sax.make_parser() | |
| 34 | index_parser.setFeature(xml.sax.handler.feature_external_ges, 0) | |
| 35 | index_handler = indexhandler.IndexHandler() | |
| 36 | index_parser.setContentHandler(index_handler) | |
| 37 | index_parser.parse(indexFile) | |
| 38 | index = indexwriter.IndexWriter(indexFile,index_handler,l10n_handler) | |
| 39 | for lang in langList: | |
| 40 | index = indexwriter.IndexWriter("index_" + lang \ | |
| 41 | + ".html",index_handler,l10n_handler) | |
| 42 | index.WriteXHTML(index_handler.title,lang,level) | |
| 43 | ||
| 44 | # Add dir entry to the index file | |
| 45 | for index_entry in index_handler.entryList["file"]: | |
| 46 | if index_entry.path != "" and os.path.isfile(index_entry.path + ".cml"): | |
| 47 | cml_parser = xml.sax.make_parser() | |
| 48 | cml_handler = cmlhandler.CMLHandler() | |
| 49 | cml_parser.setContentHandler(cml_handler) | |
| 50 | cml_parser.parse(index_entry.path + ".cml") | |
| 51 | for lang in langList: | |
| 52 | cml = cmlwriter.CMLWriter(index_entry.path + "_" + lang \ | |
| 53 | + ".html", cml_handler,l10n_handler) | |
| 54 | cml.WriteXHTML(index_entry,lang,level) | |
| 55 |
| 0 | import xhtmlwriter | |
| 1 | ||
| 2 | class DataIndexWriter: | |
| 3 | def __init__(self, fout, data_list, l10n_handler): | |
| 4 | self.fout = fout | |
| 5 | self.data_list = data_list | |
| 6 | self.l10n = l10n_handler | |
| 7 | ||
| 8 | def WriteXHTML(self, title, lang): | |
| 9 | size = len(self.data_list) | |
| 10 | xhtmlout = xhtmlwriter.XHTMLWriter() | |
| 11 | xhtmlout.setOutput(self.fout + "_" + lang + ".html") | |
| 12 | xhtmlout.setTitle(title) | |
| 13 | xhtmlout.addHead(' <link rel="stylesheet" type="text/css" href="./styles/style.css" />') | |
| 14 | xhtmlout.addHead(' <link rel="shortcut icon" href="./images/favicon.ico" />') | |
| 15 | xhtmlout.addBody(' <div id="header">') | |
| 16 | xhtmlout.addBody(' <img src="./images/header.png" alt="Header image" />') | |
| 17 | xhtmlout.addBody(' </div>') | |
| 18 | xhtmlout.addBody(' <div id="menu">') | |
| 19 | xhtmlout.addBody(' <div class="path">') | |
| 20 | xhtmlout.addBody(' <a href="./index_' + lang + '.html" title="' + self.l10n.translate('Back to index', lang) + '">' + self.l10n.translate('Back to index', lang) + '</a>') | |
| 21 | xhtmlout.addBody(' </div>') | |
| 22 | xhtmlout.addBody(' <div class="index">') | |
| 23 | xhtmlout.addBody(' ' + self.l10n.translate('Name index', lang) + ' | ') | |
| 24 | xhtmlout.addBody(' <a href="./formula_index_' + lang + '.html" title="' + self.l10n.translate('Formula index', lang) + '">' + self.l10n.translate('Formula index', lang) + '</a>') | |
| 25 | xhtmlout.addBody(' </div>') | |
| 26 | xhtmlout.addBody(' </div>') | |
| 27 | xhtmlout.addBody(' <div id="main">') | |
| 28 | xhtmlout.addBody(' <div id="name_index">') | |
| 29 | xhtmlout.addBody(' <table class="data">') | |
| 30 | for i in range(0, size): | |
| 31 | xhtmlout.addBody(' <tr>') | |
| 32 | xhtmlout.addBody(' <td><a href="' + self.data_list[i][1] + "_" + lang + '.html">' + self.data_list[i][0] + '</a></td>') | |
| 33 | xhtmlout.addBody(' </tr>') | |
| 34 | xhtmlout.addBody(' </table>') | |
| 35 | xhtmlout.addBody(' </div>') | |
| 36 | xhtmlout.addBody(' </div>') | |
| 37 | xhtmlout.write() |
| 0 | import codecs | |
| 1 | ||
| 2 | class XHTMLWriter: | |
| 3 | def __init__(self): | |
| 4 | self.fout = "" | |
| 5 | self.title = "" | |
| 6 | self.stylesheet = "" | |
| 7 | self.head = "" | |
| 8 | self.body = "" | |
| 9 | self.footer = "" | |
| 10 | ||
| 11 | def setOutput(self, fout): | |
| 12 | self.fout = fout | |
| 13 | ||
| 14 | def setTitle(self, title): | |
| 15 | self.title = title | |
| 16 | ||
| 17 | def addHead(self, line): | |
| 18 | self.head = self.head + line + "\n" | |
| 19 | ||
| 20 | def addBody(self, line): | |
| 21 | self.body = self.body + line + "\n" | |
| 22 | ||
| 23 | def addFooter(self, line): | |
| 24 | self.footer = self.footer + line + "\n" | |
| 25 | ||
| 26 | def write(self): | |
| 27 | out = codecs.open(self.fout, encoding='utf-8', mode='w') | |
| 28 | out.write('<?xml version="1.0" encoding="UTF-8"?>' + "\n") | |
| 29 | out.write('<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Strict//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">' + "\n") | |
| 30 | out.write('<html xmlns="http://www.w3.org/1999/xhtml">' + "\n") | |
| 31 | out.write(' <head>' + "\n") | |
| 32 | out.write(' <meta http-equiv="Content-Type" content="text/html; charset=utf-8" />' + "\n") | |
| 33 | out.write(' <title>'+self.title+'</title>' + "\n") | |
| 34 | out.write(self.head) | |
| 35 | out.write(' </head>' + "\n") | |
| 36 | out.write(' <body>' + "\n") | |
| 37 | out.write(self.body) | |
| 38 | out.write(' <!-- Footer Section -->' + "\n") | |
| 39 | out.write(' <div id="footer">' + "\n") | |
| 40 | out.write(self.footer) | |
| 41 | out.write(' </div>' + "\n") | |
| 42 | out.write(' </body>' + "\n") | |
| 43 | out.write('</html>') | |
| 44 | out.close() |
| 0 | <!-- DTD for index (a list of files and directories) --> | |
| 1 | ||
| 2 | <!-- ENTITY DECLARATIONS --> | |
| 3 | ||
| 4 | <!-- Lang attribute value --> | |
| 5 | <!ENTITY % Lang "(en|de|es|fr|nl)"> | |
| 6 | ||
| 7 | <!-- Entry type --> | |
| 8 | <!ENTITY % entry.type "(dirname|filename)"> | |
| 9 | ||
| 10 | <!-- ELEMENT DECLARATION --> | |
| 11 | ||
| 12 | <!-- Root database element --> | |
| 13 | <!ELEMENT index (title+,entry+)> | |
| 14 | <!ELEMENT title (#PCDATA)> | |
| 15 | <!ATTLIST title | |
| 16 | xml:lang NMTOKEN #IMPLIED | |
| 17 | > | |
| 18 | ||
| 19 | <!-- Entry details --> | |
| 20 | <!ELEMENT entry (name*, %entry.type;, synonym*, abbrev*, comments*, authors, date)> | |
| 21 | <!ATTLIST entry | |
| 22 | id CDATA #IMPLIED | |
| 23 | > | |
| 24 | ||
| 25 | <!-- Name describing the entry --> | |
| 26 | <!ELEMENT name (#PCDATA)> | |
| 27 | <!ATTLIST name | |
| 28 | xml:lang NMTOKEN #IMPLIED | |
| 29 | > | |
| 30 | ||
| 31 | <!-- name of the directory or the filename --> | |
| 32 | <!-- directory name --> | |
| 33 | <!ELEMENT dirname (#PCDATA)> | |
| 34 | ||
| 35 | <!-- file name --> | |
| 36 | <!ELEMENT filename (#PCDATA)> | |
| 37 | ||
| 38 | <!-- Synomyms of the name. | |
| 39 | Each synonym can be localized by using the right lang attribut --> | |
| 40 | <!ELEMENT synonym (#PCDATA)> | |
| 41 | <!ATTLIST synonym | |
| 42 | xml:lang %Lang; "en" | |
| 43 | > | |
| 44 | ||
| 45 | <!-- Abbreviation of the name. | |
| 46 | The same abbreviation can be used in many languages. --> | |
| 47 | <!ELEMENT abbrev (#PCDATA)> | |
| 48 | ||
| 49 | <!-- Comments about the entry --> | |
| 50 | <!ELEMENT comments (#PCDATA)> | |
| 51 | <!ATTLIST comments | |
| 52 | xml:lang %Lang; "en" | |
| 53 | > | |
| 54 | ||
| 55 | <!-- Comment describing people who's worked on this entry --> | |
| 56 | <!ELEMENT authors (#PCDATA)> | |
| 57 | ||
| 58 | <!-- Date of the last entry uptade --> | |
| 59 | <!ELEMENT date (#PCDATA)> |
| 0 | <?xml version="1.0" encoding="UTF-8"?> | |
| 1 | <l10n xmlns="http://www.gnome.org/~shaunm/gnome-doc-utils/l10n"> | |
| 2 | <msgset> | |
| 3 | <msgid>Abbreviation:</msgid> | |
| 4 | <msg>Abbreviation:</msg> | |
| 5 | <msg xml:lang="de">Abkürzung:</msg> | |
| 6 | <msg xml:lang="es">Abreviatura :</msg> | |
| 7 | <msg xml:lang="fr">Abréviation :</msg> | |
| 8 | <msg xml:lang="nl">Afkorting:</msg> | |
| 9 | <msg xml:lang="tw">Abbreviation 縮寫: </msg> | |
| 10 | </msgset> | |
| 11 | <msgset> | |
| 12 | <msgid>Abbreviations:</msgid> | |
| 13 | <msg>Abbreviations:</msg> | |
| 14 | <msg xml:lang="de">Abkürzungen:</msg> | |
| 15 | <msg xml:lang="es">Abreviaturas :</msg> | |
| 16 | <msg xml:lang="fr">Abréviations :</msg> | |
| 17 | <msg xml:lang="nl">Afkortingen:</msg> | |
| 18 | <msg xml:lang="tw">Abbreviations 縮寫:</msg> | |
| 19 | </msgset> | |
| 20 | <msgset> | |
| 21 | <msgid>Back to index</msgid> | |
| 22 | <msg>Back to index</msg> | |
| 23 | <msg xml:lang="de">Zurück zum Index</msg> | |
| 24 | <msg xml:lang="es">Regresar al índice</msg> | |
| 25 | <msg xml:lang="fr">Retour à l'index</msg> | |
| 26 | <msg xml:lang="nl">Terug naar de index</msg> | |
| 27 | <msg xml:lang="tw">Back to index 回到目錄</msg> | |
| 28 | </msgset> | |
| 29 | <msgset> | |
| 30 | <msgid>Boiling point: </msgid> | |
| 31 | <msg>Boiling point: </msg> | |
| 32 | <msg xml:lang="de">Siedepunkt: </msg> | |
| 33 | <msg xml:lang="es">Punto de ebullición : </msg> | |
| 34 | <msg xml:lang="fr">Point d'ébullition : </msg> | |
| 35 | <msg xml:lang="nl">Kookpunt: </msg> | |
| 36 | <msg xml:lang="tw">Boiling point 沸點:</msg> | |
| 37 | </msgset> | |
| 38 | <msgset> | |
| 39 | <msgid>Comments</msgid> | |
| 40 | <msg>Comments</msg> | |
| 41 | <msg xml:lang="de">Kommentar</msg> | |
| 42 | <msg xml:lang="es">Comentarios</msg> | |
| 43 | <msg xml:lang="fr">Commentaires</msg> | |
| 44 | <msg xml:lang="nl">Commentaar</msg> | |
| 45 | <msg xml:lang="tw">Comments 備註</msg> | |
| 46 | </msgset> | |
| 47 | <msgset> | |
| 48 | <msgid>Directories</msgid> | |
| 49 | <msg>Directories</msg> | |
| 50 | <msg xml:lang="de">Verzeichnisse</msg> | |
| 51 | <msg xml:lang="es">Directorios</msg> | |
| 52 | <msg xml:lang="fr">Répertoires</msg> | |
| 53 | <msg xml:lang="nl">Mappen</msg> | |
| 54 | <msg xml:lang="tw">Directories 目錄</msg> | |
| 55 | </msgset> | |
| 56 | <msgset> | |
| 57 | <msgid>Formula: </msgid> | |
| 58 | <msg>Formula: </msg> | |
| 59 | <msg xml:lang="de">Formel: </msg> | |
| 60 | <msg xml:lang="es">Fórmula :</msg> | |
| 61 | <msg xml:lang="fr">Formule brute : </msg> | |
| 62 | <msg xml:lang="nl">Molecuulformule:</msg> | |
| 63 | <msg xml:lang="tw">Formula 化學式:</msg> | |
| 64 | </msgset> | |
| 65 | <msgset> | |
| 66 | <msgid>Formula index</msgid> | |
| 67 | <msg>Formula index</msg> | |
| 68 | <msg xml:lang="de">Formelindex</msg> | |
| 69 | <msg xml:lang="es">Índice de fórmulas</msg> | |
| 70 | <msg xml:lang="fr">Index des formules</msg> | |
| 71 | <msg xml:lang="nl">Index met molecuulformules</msg> | |
| 72 | <msg xml:lang="tw">Formula index 依化學式排列</msg> | |
| 73 | </msgset> | |
| 74 | <msgset> | |
| 75 | <msgid>In CML format</msgid> | |
| 76 | <msg>In CML format</msg> | |
| 77 | <msg xml:lang="de">Im CML Format</msg> | |
| 78 | <msg xml:lang="es">En CML formato</msg> | |
| 79 | <msg xml:lang="fr">Au format CML</msg> | |
| 80 | <msg xml:lang="nl">In CML-formaat</msg> | |
| 81 | <msg xml:lang="tw">In CML format (CML 化學檔案格式)</msg> | |
| 82 | </msgset> | |
| 83 | <msgset> | |
| 84 | <msgid>In MOL format</msgid> | |
| 85 | <msg>In MOL format</msg> | |
| 86 | <msg xml:lang="de">Im MOL Format</msg> | |
| 87 | <msg xml:lang="es">En MOL formato </msg> | |
| 88 | <msg xml:lang="fr">Au format MOL</msg> | |
| 89 | <msg xml:lang="nl">In MDL-molfile-formaat</msg> | |
| 90 | <msg xml:lang="tw">In MOL format (MOL 化學檔案格式)</msg> | |
| 91 | </msgset> | |
| 92 | <msgset> | |
| 93 | <msgid>InChI</msgid> | |
| 94 | <msg>InChI</msg> | |
| 95 | <msg xml:lang="de">InChI</msg> | |
| 96 | <msg xml:lang="es">InChI</msg> | |
| 97 | <msg xml:lang="fr">InChI</msg> | |
| 98 | <msg xml:lang="nl">InChI</msg> | |
| 99 | <msg xml:lang="tw">InChI (InChI 文字化學式)</msg> | |
| 100 | </msgset> | |
| 101 | <msgset> | |
| 102 | <msgid>SMILES</msgid> | |
| 103 | <msg>SMILES</msg> | |
| 104 | <msg xml:lang="de">SMILES</msg> | |
| 105 | <msg xml:lang="es">SMILES</msg> | |
| 106 | <msg xml:lang="fr">SMILES</msg> | |
| 107 | <msg xml:lang="nl">SMILES</msg> | |
| 108 | <msg xml:lang="tw">SMILES (SMILES 文字化學式)</msg> | |
| 109 | </msgset> | |
| 110 | <msgset> | |
| 111 | <msgid>InChI:</msgid> | |
| 112 | <msg>InChI:</msg> | |
| 113 | <msg xml:lang="de">InChI:</msg> | |
| 114 | <msg xml:lang="es">InChI :</msg> | |
| 115 | <msg xml:lang="fr">InChI :</msg> | |
| 116 | <msg xml:lang="nl">InChI:</msg> | |
| 117 | <msg xml:lang="tw">InChI (InChI 文字化學式):</msg> | |
| 118 | </msgset> | |
| 119 | <msgset> | |
| 120 | <msgid>IUPAC name: </msgid> | |
| 121 | <msg>IUPAC name: </msg> | |
| 122 | <msg xml:lang="de">IUPAC Name: </msg> | |
| 123 | <msg xml:lang="es">Nombre IUPAC : </msg> | |
| 124 | <msg xml:lang="fr">Nom IUPAC : </msg> | |
| 125 | <msg xml:lang="nl">IUPAC-naam: </msg> | |
| 126 | <msg xml:lang="tw">IUPAC name (IUPAC 化學名):</msg> | |
| 127 | </msgset> | |
| 128 | <msgset> | |
| 129 | <msgid>Melting point: </msgid> | |
| 130 | <msg>Melting point: </msg> | |
| 131 | <msg xml:lang="de">Schmelzpunkt: </msg> | |
| 132 | <msg xml:lang="es">Punto de fusión : </msg> | |
| 133 | <msg xml:lang="fr">Point de fusion : </msg> | |
| 134 | <msg xml:lang="nl">Smeltpunt: </msg> | |
| 135 | <msg xml:lang="tw">Melting point 熔點:</msg> | |
| 136 | </msgset> | |
| 137 | <msgset> | |
| 138 | <msgid>Molecular weight: </msgid> | |
| 139 | <msg>Molecular weight: </msg> | |
| 140 | <msg xml:lang="de">Molekülmasse: </msg> | |
| 141 | <msg xml:lang="es">Masa molecular :</msg> | |
| 142 | <msg xml:lang="fr">Masse moléculaire : </msg> | |
| 143 | <msg xml:lang="nl">Moleculair gewicht:</msg> | |
| 144 | <msg xml:lang="tw">Molecular weight 分子量:</msg> | |
| 145 | </msgset> | |
| 146 | <msgset> | |
| 147 | <msgid>Monoisotopic weight: </msgid> | |
| 148 | <msg>Monoisotopic weight: </msg> | |
| 149 | <msg xml:lang="de">Monoisotopisches Gewicht: </msg> | |
| 150 | <msg xml:lang="es">Masa monoisótopica : </msg> | |
| 151 | <msg xml:lang="fr">Masse monoisotopique : </msg> | |
| 152 | <msg xml:lang="nl">Exacte massa: </msg> | |
| 153 | <msg xml:lang="tw">Monoisotopic weight 單同位素分子量:</msg> | |
| 154 | </msgset> | |
| 155 | <msgset> | |
| 156 | <msgid>Name</msgid> | |
| 157 | <msg>Name</msg> | |
| 158 | <msg xml:lang="de">Name</msg> | |
| 159 | <msg xml:lang="es">Nombre</msg> | |
| 160 | <msg xml:lang="fr">Nom</msg> | |
| 161 | <msg xml:lang="nl">Naam</msg> | |
| 162 | <msg xml:lang="tw">Name 化學名稱</msg> | |
| 163 | </msgset> | |
| 164 | <msgset> | |
| 165 | <msgid>Name: </msgid> | |
| 166 | <msg>Name: </msg> | |
| 167 | <msg xml:lang="de">Name: </msg> | |
| 168 | <msg xml:lang="es">Nombre : </msg> | |
| 169 | <msg xml:lang="fr">Nom : </msg> | |
| 170 | <msg xml:lang="nl">Naam: </msg> | |
| 171 | <msg xml:lang="tw">Name 化學名稱: </msg> | |
| 172 | </msgset> | |
| 173 | <msgset> | |
| 174 | <msgid>Name index</msgid> | |
| 175 | <msg>Name index</msg> | |
| 176 | <msg xml:lang="de">Namensindex</msg> | |
| 177 | <msg xml:lang="es">Índice del nombre</msg> | |
| 178 | <msg xml:lang="fr">Index des noms</msg> | |
| 179 | <msg xml:lang="nl">Index met namen</msg> | |
| 180 | <msg xml:lang="tw">Name index 依化學名稱排列</msg> | |
| 181 | </msgset> | |
| 182 | <msgset> | |
| 183 | <msgid>Names</msgid> | |
| 184 | <msg>Names</msg> | |
| 185 | <msg xml:lang="de">Namen</msg> | |
| 186 | <msg xml:lang="es">Nombres</msg> | |
| 187 | <msg xml:lang="fr">Noms</msg> | |
| 188 | <msg xml:lang="nl">Namen</msg> | |
| 189 | <msg xml:lang="tw">Names 化學名</msg> | |
| 190 | </msgset> | |
| 191 | <msgset> | |
| 192 | <msgid>Previous</msgid> | |
| 193 | <msg>Previous</msg> | |
| 194 | <msg xml:lang="de">Vorgehend</msg> | |
| 195 | <msg xml:lang="es">Anterior</msg> | |
| 196 | <msg xml:lang="fr">Précédent</msg> | |
| 197 | <msg xml:lang="nl">Vorige</msg> | |
| 198 | <msg xml:lang="tw">Previous 前一頁</msg> | |
| 199 | ||
| 200 | </msgset> | |
| 201 | <msgset> | |
| 202 | <msgid>Properties</msgid> | |
| 203 | <msg>Properties</msg> | |
| 204 | <msg xml:lang="de">Eigenschaften</msg> | |
| 205 | <msg xml:lang="es">Propiedades</msg> | |
| 206 | <msg xml:lang="fr">Propriétés</msg> | |
| 207 | <msg xml:lang="nl">Eigenschappen</msg> | |
| 208 | <msg xml:lang="tw">Properties 性質</msg> | |
| 209 | </msgset> | |
| 210 | <msgset> | |
| 211 | <msgid>Structure</msgid> | |
| 212 | <msg>Structure</msg> | |
| 213 | <msg xml:lang="de">Struktur</msg> | |
| 214 | <msg xml:lang="es">Estructura</msg> | |
| 215 | <msg xml:lang="fr">Structure</msg> | |
| 216 | <msg xml:lang="nl">Structuur</msg> | |
| 217 | <msg xml:lang="tw">Structure 立體結構</msg> | |
| 218 | </msgset> | |
| 219 | <msgset> | |
| 220 | <msgid>Synonym:</msgid> | |
| 221 | <msg>Synonym:</msg> | |
| 222 | <msg xml:lang="de">Synonym:</msg> | |
| 223 | <msg xml:lang="es">Sinónimo :</msg> | |
| 224 | <msg xml:lang="fr">Synonyme :</msg> | |
| 225 | <msg xml:lang="nl">Synoniem:</msg> | |
| 226 | <msg xml:lang="tw">Synonym 俗名/別名:</msg> | |
| 227 | </msgset> | |
| 228 | <msgset> | |
| 229 | <msgid>Synonyms</msgid> | |
| 230 | <msg>Synonyms</msg> | |
| 231 | <msg xml:lang="de">Synonyme</msg> | |
| 232 | <msg xml:lang="es">Sinónimos</msg> | |
| 233 | <msg xml:lang="fr">Synonymes</msg> | |
| 234 | <msg xml:lang="nl">Synoniemen</msg> | |
| 235 | <msg xml:lang="tw">Synonyms 俗名/別名</msg> | |
| 236 | </msgset> | |
| 237 | <msgset> | |
| 238 | <msgid>Synonyms:</msgid> | |
| 239 | <msg>Synonyms:</msg> | |
| 240 | <msg xml:lang="de">Synonyme:</msg> | |
| 241 | <msg xml:lang="es">Sinónimos :</msg> | |
| 242 | <msg xml:lang="fr">Synonymes :</msg> | |
| 243 | <msg xml:lang="nl">Synoniemen:</msg> | |
| 244 | <msg xml:lang="tw">Synonyms 俗名/別名:</msg> | |
| 245 | </msgset> | |
| 246 | <msgset> | |
| 247 | <msgid>Structure Download</msgid> | |
| 248 | <msg>Structure Download</msg> | |
| 249 | <msg xml:lang="de">Struktur laden</msg> | |
| 250 | <msg xml:lang="es">Descargar la estructura</msg> | |
| 251 | <msg xml:lang="fr">Téléchargement de la structure</msg> | |
| 252 | <msg xml:lang="nl">De structuur downloaden</msg> | |
| 253 | <msg xml:lang="tw">Structure Download 下載分子結構檔案</msg> | |
| 254 | </msgset> | |
| 255 | <!--template | |
| 256 | <msgset> | |
| 257 | <msgid></msgid> | |
| 258 | <msg></msg> | |
| 259 | <msg xml:lang="de"></msg> | |
| 260 | <msg xml:lang="fr"></msg> | |
| 261 | <msg xml:lang="nl"></msg> | |
| 262 | <msg xml:lang="es"></msg> | |
| 263 | <msg xml:lang="tw"></msg> | |
| 264 | </msgset> | |
| 265 | --> | |
| 266 | </l10n> |