(dp1 S'mobley_1323538' p2 (dp3 S'smiles' p4 S'CCOP(=O)(OCC)OCC' p5 sS'notes' p6 (lp7 S'Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.' p8 asS'd_expt' p9 F0.20000000000000001 sS'expt' p10 F-7.5 sS'expt_reference' p11 S'10.1039/P29900000291' p12 sS'nickname' p13 S' triethylphosphate' p14 ssS'mobley_2661134' p15 (dp16 g4 S'c1cc(cc(c1)O)C#N' p17 sg6 (lp18 S'Experimental uncertainty not presently available, so assigned a default value.' p19 asg9 F0.59999999999999998 sg10 F-9.6500000000000004 sg11 S'10.1021/ct050097l' p20 sg13 S' 3-hydroxybenzonitrile' p21 ssS'mobley_6929123' p22 (dp23 g4 S'COC(=O)CCl' p24 sg6 (lp25 g19 asg9 F0.59999999999999998 sg10 F-4 sg11 S'10.1139/v80-201' p26 sg13 S' methyl 2-chloroacetate' p27 ssS'mobley_3395921' p28 (dp29 g4 S'C1CCOCC1' p30 sg6 (lp31 g19 asg9 F0.59999999999999998 sg10 F-3.1200000000000001 sg11 g20 sg13 S' tetrahydropyran' p32 ssS'mobley_5449201' p33 (dp34 g4 S'CCCCC' p35 sg6 (lp36 g8 asg9 F0.20000000000000001 sg10 F2.2999999999999998 sg11 g12 sg13 S' n-pentane' p37 ssS'mobley_5631798' p38 (dp39 g4 S'N' sg6 (lp40 g19 asg9 F0.59999999999999998 sg10 F-4.29 sg11 g20 sg13 S' ammonia' p41 ssS'mobley_1674094' p42 (dp43 g4 S'CCCCC#C' p44 sg6 (lp45 g19 asg9 F0.59999999999999998 sg10 F0.28999999999999998 sg11 g20 sg13 S' hex-1-yne' p46 ssS'mobley_9838013' p47 (dp48 g4 S'CCC(C)(C)O' p49 sg6 (lp50 g19 asg9 F0.59999999999999998 sg10 F-4.4299999999999997 sg11 g20 sg13 S' 2-methylbutan-2-ol' p51 ssS'mobley_1735893' p52 (dp53 g4 S'CCCCCC(=O)O' p54 sg6 (lp55 g19 asg9 F0.59999999999999998 sg10 F-6.21 sg11 g20 sg13 S' hexanoic acid' p56 ssS'mobley_2198613' p57 (dp58 g4 S'CCCl' p59 sg6 (lp60 g19 asg9 F0.59999999999999998 sg10 F-0.63 sg11 g20 sg13 S' chloroethane' p61 ssS'mobley_1449384' p62 (dp63 g4 S'Cc1ccc(cc1)C(C)C' p64 sg6 (lp65 g19 asg9 F0.59999999999999998 sg10 F-0.68000000000000005 sg11 g20 sg13 S' 1-isopropyl-4-methyl-benzene' p66 ssS'mobley_3682850' p67 (dp68 g4 S'C1CCC(=O)CC1' p69 sg6 (lp70 g19 asg9 F0.59999999999999998 sg10 F-4.9100000000000001 sg11 g20 sg13 S' cyclohexanone' p71 ssS'mobley_3264884' p72 (dp73 g4 S'c1ccc2cc(ccc2c1)N' p74 sg6 (lp75 g19 asg9 F0.59999999999999998 sg10 F-7.4699999999999998 sg11 g20 sg13 S' naphthalen-2-amine' p76 ssS'mobley_8614858' p77 (dp78 g4 S'CCCCCCC' p79 sg6 (lp80 g19 asg9 F0.59999999999999998 sg10 F2.6699999999999999 sg11 g20 sg13 S' heptane' p81 ssS'mobley_4043987' p82 (dp83 g4 S'CCCCC(C)C' p84 sg6 (lp85 g19 asg9 F0.59999999999999998 sg10 F2.9300000000000002 sg11 g20 sg13 S' 2-methylhexane' p86 ssS'mobley_2864987' p87 (dp88 g4 S'CCC[C@@H](C)O' p89 sg6 (lp90 S'Renamed mobley_2864987 from pentan-2-ol to (2R)-pentan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p91 asg9 F0.59999999999999998 sg10 F-4.3899999999999997 sg11 g20 sg13 S' pentan-2-ol' p92 ssS'mobley_859464' p93 (dp94 g4 S'CC(C)COC(=O)C' p95 sg6 (lp96 g19 asg9 F0.59999999999999998 sg10 F-2.3599999999999999 sg11 g20 sg13 S' isobutyl acetate' p97 ssS'mobley_3053621' p98 (dp99 g4 S'c1ccccc1' p100 sg6 (lp101 g8 asg9 F0.20000000000000001 sg10 F-0.90000000000000002 sg11 g12 sg13 S' benzene' p102 ssS'mobley_1352110' p103 (dp104 g4 S'CCCCN(CC)C(=O)SCCC' p105 sg6 (lp106 g19 asg9 F1.9299999999999999 sg10 F-3.6400000000000001 sg11 S'10.1021/jp806724u' p107 sg13 S' pebulate' p108 ssS'mobley_4291494' p109 (dp110 g4 S'c1ccnc(c1)Cl' p111 sg6 (lp112 g19 asg9 F0.59999999999999998 sg10 F-4.3899999999999997 sg11 g20 sg13 S' 2-chloropyridine' p113 ssS'mobley_2364370' p114 (dp115 g4 S'CCCCOC(=O)C' p116 sg6 (lp117 g19 asg9 F0.59999999999999998 sg10 F-2.6400000000000001 sg11 g20 sg13 S' butyl acetate' p118 ssS'mobley_1893815' p119 (dp120 g4 S'C(C(Cl)(Cl)Cl)Cl' p121 sg6 (lp122 g19 asg9 F0.10000000000000001 sg10 F-1.4299999999999999 sg11 S'10.1007/s10822-012-9568-8' p123 sg13 S' 1,1,1,2-tetrachloroethane' p124 ssS'mobley_5200358' p125 (dp126 g4 S'CC(C)(/C=N\\OC(=O)NC)SC' p127 sg6 (lp128 S'Renamed mobley_5200358 from aldicarb to [(Z)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p129 asg9 F0.10000000000000001 sg10 F-9.8399999999999999 sg11 g107 sg13 S' aldicarb' p130 ssS'mobley_9246215' p131 (dp132 g4 S'C=CCC=C' p133 sg6 (lp134 g19 asg9 F0.59999999999999998 sg10 F0.93000000000000005 sg11 g20 sg13 S' penta-1,4-diene' p135 ssS'mobley_5110043' p136 (dp137 g4 S'Cc1ccc2cc(ccc2c1)C' p138 sg6 (lp139 g19 asg9 F0.59999999999999998 sg10 F-2.6299999999999999 sg11 g20 sg13 S' 2,6-dimethylnaphthalene' p140 ssS'mobley_6190089' p141 (dp142 g4 S'C(C(Cl)Cl)(Cl)Cl' p143 sg6 (lp144 g19 asg9 F0.10000000000000001 sg10 F-2.3700000000000001 sg11 g123 sg13 S' 1,1,2,2-tetrachloroethane' p145 ssS'mobley_6266306' p146 (dp147 g4 S'C1CNC1' p148 sg6 (lp149 g19 asg9 F0.59999999999999998 sg10 F-5.5599999999999996 sg11 g20 sg13 S' azetidine' p150 ssS'mobley_4219614' p151 (dp152 g4 S'c1cc(c(c(c1Cl)Cl)Cl)Cl' p153 sg6 (lp154 g19 asg9 F0.59999999999999998 sg10 F-1.3400000000000001 sg11 g20 sg13 S' 1,2,3,4-tetrachlorobenzene' p155 ssS'mobley_9246351' p156 (dp157 g4 S'C(Br)Br' p158 sg6 (lp159 g19 asg9 F0.59999999999999998 sg10 F-1.96 sg11 g20 sg13 S' dibromomethane' p160 ssS'mobley_8011706' p161 (dp162 g4 S'CN(C)C=O' p163 sg6 (lp164 g19 asg9 F0.59999999999999998 sg10 F-7.8099999999999996 sg11 g20 sg13 S' N,N-dimethylformamide' p165 ssS'mobley_2577969' p166 (dp167 g4 S'c1cc2ccc3cccc4c3c2c(c1)cc4' p168 sg6 (lp169 g19 asg9 F0.59999999999999998 sg10 F-4.5199999999999996 sg11 g20 sg13 S' pyrene' p170 ssS'mobley_9942801' p171 (dp172 g4 S'CCc1ccc(cc1)C' p173 sg6 (lp174 g19 asg9 F0.59999999999999998 sg10 F-0.94999999999999996 sg11 g20 sg13 S' 1-ethyl-4-methyl-benzene' p175 ssS'mobley_7578802' p176 (dp177 g4 S'C(Br)(Br)Br' p178 sg6 (lp179 g19 asg9 F0.59999999999999998 sg10 F-2.1299999999999999 sg11 g20 sg13 S' bromoform' p180 ssS'mobley_8861672' p181 (dp182 g4 S'Cc1ccnc(c1)C' p183 sg6 (lp184 g19 asg9 F0.59999999999999998 sg10 F-4.8600000000000003 sg11 g20 sg13 S' 2,4-dimethylpyridine' p185 ssS'mobley_194273' p186 (dp187 g4 S'CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br' p188 sg6 (lp189 S'Renamed mobley_194273 from bromacil to 5-bromo-6-methyl-3-[(1S)-1-methylpropyl]-1H-pyrimidine-2,4-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p190 asg9 F1.9299999999999999 sg10 F-9.7300000000000004 sg11 g107 sg13 S' bromacil' p191 ssS'mobley_1244778' p192 (dp193 g4 S'C1CCCC(CC1)O' p194 sg6 (lp195 g19 asg9 F0.59999999999999998 sg10 F-5.4800000000000004 sg11 g20 sg13 S' cycloheptanol' p196 ssS'mobley_468867' p197 (dp198 g4 S'C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl' p199 sg6 (lp200 g19 asg9 F0.10000000000000001 sg10 F-2.5499999999999998 sg11 g107 sg13 S' heptachlor' p201 ssS'mobley_8827942' p202 (dp203 g4 S'c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl' p204 sg6 (lp205 g19 asg9 F0.10000000000000001 sg10 F-4.0499999999999998 sg11 g123 sg13 S' 1,2,4-trichlorodibenzo-p-dioxin' p206 ssS'mobley_3738859' p207 (dp208 g4 S'CCCCCBr' p209 sg6 (lp210 g8 asg9 F0.20000000000000001 sg10 F-0.10000000000000001 sg11 g12 sg13 S' 1-bromo-pentane' p211 ssS'mobley_8427539' p212 (dp213 g4 S'CCC(=O)N' p214 sg6 (lp215 g8 asg9 F0.20000000000000001 sg10 F-9.4000000000000004 sg11 g12 sg13 S' propionamide' p216 ssS'mobley_1107178' p217 (dp218 g4 S'CCI' p219 sg6 (lp220 g19 asg9 F0.59999999999999998 sg10 F-0.73999999999999999 sg11 g20 sg13 S' iodoethane' p221 ssS'mobley_2789243' p222 (dp223 g4 S'c1cc(cnc1)Cl' p224 sg6 (lp225 g19 asg9 F0.59999999999999998 sg10 F-4.0099999999999998 sg11 g20 sg13 S' 3-chloropyridine' p226 ssS'mobley_2008055' p227 (dp228 g4 S'CC' p229 sg6 (lp230 g19 asg9 F0.59999999999999998 sg10 F1.8300000000000001 sg11 g20 sg13 S' ethane' p231 ssS'mobley_1873346' p232 (dp233 g4 S'Cc1ccccc1' p234 sg6 (lp235 g8 asg9 F0.20000000000000001 sg10 F-0.90000000000000002 sg11 g12 sg13 S' toluene' p236 ssS'mobley_7794077' p237 (dp238 g4 S'c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F' p239 sg6 (lp240 g19 asg9 F0.16 sg10 F-15.460000000000001 sg11 S'10.1007/s10822-010-9350-8' p241 sg13 S' 5-trifluoromethyluracil' p242 ssS'mobley_1849020' p243 (dp244 g4 S'CCOP(=S)(OCC)SCSc1ccc(cc1)Cl' p245 sg6 (lp246 g19 aS'Changed IUPAC name from carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization.' p247 asg9 F0.82999999999999996 sg10 F-6.5 sg11 g107 sg13 S' carbophenothion' p248 ssS'mobley_8798016' p249 (dp250 g4 S'c1cnccc1C=O' p251 sg6 (lp252 g19 asg9 F0.59999999999999998 sg10 F-7 sg11 g20 sg13 S' pyridine-4-carbaldehyde' p253 ssS'mobley_5157661' p254 (dp255 g4 S'CC(C)C' p256 sg6 (lp257 g8 asg9 F0.20000000000000001 sg10 F2.2999999999999998 sg11 g12 sg13 S' isobutane' p258 ssS'mobley_6201330' p259 (dp260 g4 S'CCCOC(=O)c1ccc(cc1)O' p261 sg6 (lp262 g19 asg9 F0.22 sg10 F-9.3699999999999992 sg11 g241 sg13 S' propyl paraben' p263 ssS'mobley_4620651' p264 (dp265 g4 S'COC(=O)C1CC1' p266 sg6 (lp267 g19 asg9 F0.59999999999999998 sg10 F-4.0999999999999996 sg11 g20 sg13 S' methyl cyclopropanecarboxylate' p268 ssS'mobley_9717937' p269 (dp270 g4 S'c1ccc(cc1)c2ccccc2Cl' p271 sg6 (lp272 g19 asg9 F0.10000000000000001 sg10 F-2.6899999999999999 sg11 g123 sg13 S' 1-chloro-2-phenyl-benzene' p273 ssS'mobley_6861308' p274 (dp275 g4 S'CN(C)C(=O)Nc1ccccc1' p276 sg6 (lp277 g19 asg9 F1.9299999999999999 sg10 F-9.1300000000000008 sg11 g107 sg13 S' fenuron' p278 ssS'mobley_4630641' p279 (dp280 g4 S'COCCOC' p281 sg6 (lp282 g19 asg9 F0.59999999999999998 sg10 F-4.8399999999999999 sg11 g20 sg13 S' 1,2-dimethoxyethane' p283 ssS'mobley_2636578' p284 (dp285 g4 S'C(CO[N+](=O)[O-])CO[N+](=O)[O-]' p286 sg6 (lp287 g19 aS'IUPAC name and SMILES standardized in v0.2 to match PubChem.\n' p288 asg9 cnumpy.core.multiarray scalar p289 (cnumpy dtype p290 (S'f8' I0 I1 tRp291 (I3 S'<' NNNI-1 I-1 I0 tbS'\xf6(\\\x8f\xc2\xf5\xd8?' tRp292 sg10 g289 (g291 S'333333\x13\xc0' tRp293 sg11 S'SAMPL4_Guthrie' p294 sg13 S' 3-nitrooxypropyl nitrate' p295 ssS'mobley_5571660' p296 (dp297 g4 S'Cc1cccc(c1N)C' p298 sg6 (lp299 g19 asg9 F0.59999999999999998 sg10 F-5.21 sg11 g20 sg13 S' 2,6-dimethylaniline' p300 ssS'mobley_7690440' p301 (dp302 g4 S'CSSC' p303 sg6 (lp304 g19 asg9 F0.59999999999999998 sg10 F-1.8300000000000001 sg11 g20 sg13 S' methyldisulfanylmethane' p305 ssS'mobley_7463799' p306 (dp307 g4 S'c1ccc(cc1)CCCO' p308 sg6 (lp309 g19 asg9 F0.59999999999999998 sg10 F-6.9199999999999999 sg11 g20 sg13 S' 3-phenylpropan-1-ol' p310 ssS'mobley_4479135' p311 (dp312 g4 S'C=C(c1ccccc1)c2ccccc2' p313 sg6 (lp314 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp315 sg10 g289 (g291 S'=\n\xd7\xa3p=\x06\xc0' tRp316 sg11 g294 sg13 S' 1,1-diphenylethene' p317 ssS'mobley_7176248' p318 (dp319 g4 S'CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]' p320 sg6 (lp321 g19 aS'Changed IUPAC name from trifluralin to 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline for better handling/standardization.' p322 asg9 F0.10000000000000001 sg10 F-3.25 sg11 g107 sg13 S' trifluralin' p323 ssS'mobley_2295058' p324 (dp325 g4 S'COC(=O)c1ccc(cc1)O' p326 sg6 (lp327 g19 asg9 F0.26000000000000001 sg10 F-9.5099999999999998 sg11 g241 sg13 S' methyl paraben' p328 ssS'mobley_819018' p329 (dp330 g4 S'CC(=CCC/C(=C/CO)/C)C' p331 sg6 (lp332 g19 aS'IUPAC name standardized in v0.2 to match PubChem.\n' p333 asg9 g289 (g291 S'\xb8\x1e\x85\xebQ\xb8\xce?' tRp334 sg10 g289 (g291 S'\xcd\xcc\xcc\xcc\xcc\xcc\x11\xc0' tRp335 sg11 g294 sg13 S' (2E)-3,7-dimethylocta-2,6-dien-1-ol' p336 ssS'mobley_1976156' p337 (dp338 g4 S'CCCCCCCCC=O' p339 sg6 (lp340 g19 asg9 F0.59999999999999998 sg10 F-2.0699999999999998 sg11 g20 sg13 S' nonanal' p341 ssS'mobley_2197088' p342 (dp343 g4 S'CCCCCCCCCC' p344 sg6 (lp345 g19 asg9 F0.59999999999999998 sg10 F3.1600000000000001 sg11 g20 sg13 S' decane' p346 ssS'mobley_627267' p347 (dp348 g4 S'CC(C)CBr' p349 sg6 (lp350 g19 asg9 F0.59999999999999998 sg10 F-0.029999999999999999 sg11 g20 sg13 S' 1-bromo-2-methyl-propane' p351 ssS'mobley_7415647' p352 (dp353 g4 S'CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]' p354 sg6 (lp355 g19 asg9 F0.59999999999999998 sg10 F-11.949999999999999 sg11 S'10.1139/v92-210' p356 sg13 S' N,N-dimethyl-4-nitro-benzamide' p357 ssS'mobley_6812653' p358 (dp359 g4 S'CCCCCC' p360 sg6 (lp361 g19 asg9 F0.59999999999999998 sg10 F2.48 sg11 g20 sg13 S' hexane' p362 ssS'mobley_5052949' p363 (dp364 g4 S'CCCSCCC' p365 sg6 (lp366 g19 asg9 F0.59999999999999998 sg10 F-1.28 sg11 g20 sg13 S' 1-propylsulfanylpropane' p367 ssS'mobley_3151666' p368 (dp369 g4 S'CCCCCCCCCCO' p370 sg6 (lp371 g19 asg9 F0.59999999999999998 sg10 F-3.6400000000000001 sg11 g20 sg13 S' decan-1-ol' p372 ssS'mobley_1659169' p373 (dp374 g4 S'C1COCCN1' p375 sg6 (lp376 g19 asg9 F0.59999999999999998 sg10 F-7.1699999999999999 sg11 g20 sg13 S' morpholine' p377 ssS'mobley_9534740' p378 (dp379 g4 S'C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O' p380 sg6 (lp381 g19 aS'Changed IUPAC name from d-glucose to (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol for better handling/standardization.' p382 asg9 F0.22 sg10 F-25.469999999999999 sg11 g241 sg13 S' d-glucose' p383 ssS'mobley_994483' p384 (dp385 g4 S'CCBr' p386 sg6 (lp387 g19 asg9 F0.59999999999999998 sg10 F-0.73999999999999999 sg11 g20 sg13 S' bromoethane' p388 ssS'mobley_1189457' p389 (dp390 g4 S'CSc1ccccc1' p391 sg6 (lp392 g19 asg9 F0.59999999999999998 sg10 F-2.73 sg11 g20 sg13 S' methylsulfanylbenzene' p393 ssS'mobley_8260524' p394 (dp395 g4 S'CC#C' p396 sg6 (lp397 g19 asg9 F0.59999999999999998 sg10 F-0.47999999999999998 sg11 g20 sg13 S' prop-1-yne' p398 ssS'mobley_646007' p399 (dp400 g4 S'C1CCNC1' p401 sg6 (lp402 g19 asg9 F0.59999999999999998 sg10 F-5.4800000000000004 sg11 g20 sg13 S' pyrrolidine' p403 ssS'mobley_8436428' p404 (dp405 g4 S'CC(C)CC(C)C' p406 sg6 (lp407 g19 asg9 F0.59999999999999998 sg10 F2.8300000000000001 sg11 g20 sg13 S' 2,4-dimethylpentane' p408 ssS'mobley_6804509' p409 (dp410 g4 S'c1c(c(cc(c1Cl)Cl)Cl)Cl' p411 sg6 (lp412 g19 asg9 F0.59999999999999998 sg10 F-1.3400000000000001 sg11 g20 sg13 S' 1,2,4,5-tetrachlorobenzene' p413 ssS'mobley_6843802' p414 (dp415 g4 S'c1ccc(cc1)O[C@@H](C(F)F)F' p416 sg6 (lp417 S'Renamed mobley_6843802 from 1,2,2-trifluoroethoxybenzene to [(1R)-1,2,2-trifluoroethoxy]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p418 asg9 F0.59999999999999998 sg10 F-1.29 sg11 S'J. Lu, 1994, Ph.D. Thesis, University of Western Ontario' p419 sg13 S' 1,2,2-trifluoroethoxybenzene' p420 ssS'mobley_1922649' p421 (dp422 g4 S'COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]' p423 sg6 (lp424 g19 aS'Changed IUPAC name from methyparathion to methylparathion for better handling/standardization.' p425 asg9 F0.10000000000000001 sg10 F-7.1900000000000004 sg11 g107 sg13 S' methylparathion' p426 ssS'mobley_632905' p427 (dp428 g4 S'CC(=O)c1ccc(cc1)OC' p429 sg6 (lp430 g19 asg9 F0.59999999999999998 sg10 F-4.4000000000000004 sg11 g20 sg13 S' 4-acetylanisole' p431 ssS'mobley_4039055' p432 (dp433 g4 S'c1c(c(=O)[nH]c(=O)[nH]1)Br' p434 sg6 (lp435 g19 asg9 F0.55000000000000004 sg10 F-18.170000000000002 sg11 g241 sg13 S' 5-bromouracil' p436 ssS'mobley_4934872' p437 (dp438 g4 S'CCOC(OCC)Oc1ccccc1' p439 sg6 (lp440 g19 asg9 F0.59999999999999998 sg10 F-5.2300000000000004 sg11 S'J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384' p441 sg13 S' diethoxymethoxybenzene' p442 ssS'mobley_4683624' p443 (dp444 g4 S'CCCc1ccc(cc1)O' p445 sg6 (lp446 g19 aS'Experimental value updated 10/22/13 as the average of -5.90 and -4.52, which are measured experimental values from Varhanickova, D., Shiu, W., Mackay, D., J. Chem. Eng. Data 1995, 40, 448-451 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274., respectively. The uncertainty was taken as the standard deviation across these two measurements.\n' p447 asg9 F0.68999999999999995 sg10 g289 (g291 S'\xd7\xa3p=\n\xd7\x14\xc0' tRp448 sg11 S'10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274' p449 sg13 S' 4-propylphenol' p450 ssS'mobley_6619554' p451 (dp452 g4 S'CCCCC(=O)OCC' p453 sg6 (lp454 g19 asg9 F0.59999999999999998 sg10 F-2.4900000000000002 sg11 g20 sg13 S' ethyl pentanoate' p455 ssS'mobley_486214' p456 (dp457 g4 S'COc1cccc(c1O)OC' p458 sg6 (lp459 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp460 sg10 g289 (g291 S'\xd7\xa3p=\n\xd7\x1b\xc0' tRp461 sg11 g294 sg13 S' 2,6-dimethoxyphenol' p462 ssS'mobley_8426916' p463 (dp464 g4 S'CCNCC' p465 sg6 (lp466 g19 asg9 F0.59999999999999998 sg10 F-4.0700000000000003 sg11 g20 sg13 S' N-ethylethanamine' p467 ssS'mobley_550662' p468 (dp469 g4 S'CC(OC)(OC)OC' p470 sg6 (lp471 g19 asg9 F0.59999999999999998 sg10 F-4.4199999999999999 sg11 S'10.1021/ja00802a021' p472 sg13 S' 1,1,1-trimethoxyethane' p473 ssS'mobley_755351' p474 (dp475 g4 S'COc1cccc(c1)N' p476 sg6 (lp477 g19 asg9 F0.59999999999999998 sg10 F-7.29 sg11 g20 sg13 S' 3-methoxyaniline' p478 ssS'mobley_2751110' p479 (dp480 g4 S'c1cc(ccc1[N+](=O)[O-])O' p481 sg6 (lp482 g19 asg9 F0.59999999999999998 sg10 F-10.640000000000001 sg11 g20 sg13 S' 4-nitrophenol' p483 ssS'mobley_5977084' p484 (dp485 g4 S'Cc1cccnc1' p486 sg6 (lp487 g19 asg9 F0.59999999999999998 sg10 F-4.7699999999999996 sg11 g20 sg13 S' 3-methylpyridine' p488 ssS'mobley_5816127' p489 (dp490 g4 S'COCCO' p491 sg6 (lp492 g19 aS'Updated 10/22/13 using the mean of experimental data from two sources listed as experimental references.\n' p493 asg9 F0.40000000000000002 sg10 g289 (g291 S'z\x14\xaeG\xe1z\x1a\xc0' tRp494 sg11 S'10.1007/BF00646936 and 10.1136/oem.45.8.561' p495 sg13 S' 2-methoxyethanol' p496 ssS'mobley_6257907' p497 (dp498 g4 S'c1cc(cc(c1)Cl)N' p499 sg6 (lp500 g19 asg9 F0.59999999999999998 sg10 F-5.8200000000000003 sg11 g20 sg13 S' 3-chloroaniline' p501 ssS'mobley_1963873' p502 (dp503 g4 S'CC(=O)NC' p504 sg6 (lp505 g19 asg9 F0.59999999999999998 sg10 F-10 sg11 g20 sg13 S' N-methylacetamide' p506 ssS'mobley_7015518' p507 (dp508 g4 S'COC' p509 sg6 (lp510 g19 asg9 F0.59999999999999998 sg10 F-1.9099999999999999 sg11 g20 sg13 S' methoxymethane' p511 ssS'mobley_6195751' p512 (dp513 g4 S'COc1c(c(c(c(c1Cl)C=O)Cl)OC)O' p514 sg6 (lp515 g19 asg9 g289 (g291 S'R\xb8\x1e\x85\xebQ\xe8?' tRp516 sg10 F-8.6799999999999997 sg11 g294 sg13 S' 2,6-dichlorosyringaldehyde' p517 ssS'mobley_5390332' p518 (dp519 g4 S'CCCC(=O)OC' p520 sg6 (lp521 g19 asg9 F0.59999999999999998 sg10 F-2.8300000000000001 sg11 g20 sg13 S' methyl butanoate' p522 ssS'mobley_1017962' p523 (dp524 g4 S'CCCCCC(=O)OC' p525 sg6 (lp526 g19 asg9 F0.59999999999999998 sg10 F-2.4900000000000002 sg11 g20 sg13 S' methyl hexanoate' p527 ssS'mobley_5538249' p528 (dp529 g4 S'c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl' p530 sg6 (lp531 g19 asg9 F0.10000000000000001 sg10 F-2.1600000000000001 sg11 g123 sg13 S' 1,3,5-trichloro-2-phenyl-benzene' p532 ssS'mobley_9741965' p533 (dp534 g4 S'CC(CCO[N+](=O)[O-])O[N+](=O)[O-]' p535 sg6 (lp536 g19 asg9 g289 (g291 S'\xf6(\\\x8f\xc2\xf5\xd8?' tRp537 sg10 g289 (g291 S')\\\x8f\xc2\xf5(\x11\xc0' tRp538 sg11 g294 sg13 S' 1,3-bis-(nitrooxy)butane' p539 ssS'mobley_5616693' p540 (dp541 g4 S'C[C@@H]1CC[C@H](C(=O)C1)C(C)C' p542 sg6 (lp543 g19 asg9 F0.25 sg10 F-2.5299999999999998 sg11 g294 sg13 S' i-menthone' p544 ssS'mobley_9114381' p545 (dp546 g4 S'COC(=O)CC#N' p547 sg6 (lp548 g19 asg9 F0.59999999999999998 sg10 F-6.7199999999999998 sg11 g26 sg13 S' methyl 2-cyanoacetate' p549 ssS'mobley_9209581' p550 (dp551 g4 S'CN(C)C' p552 sg6 (lp553 g19 asg9 F0.59999999999999998 sg10 F-3.2000000000000002 sg11 g20 sg13 S' N,N-dimethylmethanamine' p554 ssS'mobley_52782' p555 (dp556 g4 S'C(CO[N+](=O)[O-])O[N+](=O)[O-]' p557 sg6 (lp558 g19 aS'Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization.' p559 asg9 F0.10000000000000001 sg10 F-5.7300000000000004 sg11 g107 sg13 S' 1,2-dinitroxyethane' p560 ssS'mobley_3515580' p561 (dp562 g4 S'COc1ccccc1O' p563 sg6 (lp564 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp565 sg10 g289 (g291 S'\xc3\xf5(\\\x8f\xc2\x17\xc0' tRp566 sg11 g294 sg13 S' 2-methoxyphenol' p567 ssS'mobley_1571523' p568 (dp569 g4 S'Cc1cccc(c1C)O' p570 sg6 (lp571 g19 asg9 F0.59999999999999998 sg10 F-6.1600000000000001 sg11 g20 sg13 S' 2,3-dimethylphenol' p572 ssS'mobley_2023925' p573 (dp574 g4 S'[C@@H](C(F)(F)F)(OC(F)F)Cl' p575 sg6 (lp576 S'Renamed mobley_2023925 from 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane to (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p577 asg9 F0.59999999999999998 sg10 F0.10000000000000001 sg11 g20 sg13 S' isoflurane' p578 ssS'mobley_8785107' p579 (dp580 g4 S'C[C@H]1CC[C@@H](O1)C' p581 sg6 (lp582 S'Renamed mobley_8785107 from 2,5-dimethyltetrahydrofuran to (2S,5S)-2,5-dimethyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p583 asg9 F0.59999999999999998 sg10 F-2.9199999999999999 sg11 g20 sg13 S' 2,5-dimethyltetrahydrofuran' p584 ssS'mobley_2881590' p585 (dp586 g4 S'CC(C)CO[N+](=O)[O-]' p587 sg6 (lp588 g19 asg9 F0.10000000000000001 sg10 F-1.8799999999999999 sg11 g107 sg13 S' isobutyl nitrate' p589 ssS'mobley_313406' p590 (dp591 g4 S'CCCO' p592 sg6 (lp593 g19 asg9 F0.59999999999999998 sg10 F-4.8499999999999996 sg11 g20 sg13 S' propan-1-ol' p594 ssS'mobley_3274817' p595 (dp596 g4 S'CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]' p597 sg6 (lp598 g19 aS'Changed IUPAC name from dinoseb to 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate for better handling/standardization.' p599 asg9 F1.9299999999999999 sg10 F-6.2300000000000004 sg11 g107 sg13 S' dinoseb' p600 ssS'mobley_9979854' p601 (dp602 g4 S'C[C@H](C(F)(F)F)O' p603 sg6 (lp604 S'Renamed mobley_9979854 from 1,1,1-trifluoropropan-2-ol to (2R)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p605 asg9 F0.20000000000000001 sg10 F-4.2000000000000002 sg11 g12 sg13 S' 111-trifluoropropan-2-ol' p606 ssS'mobley_2126135' p607 (dp608 g4 S'CCc1ccccc1O' p609 sg6 (lp610 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp611 sg10 g289 (g291 S'\xa4p=\n\xd7\xa3\x16\xc0' tRp612 sg11 g294 sg13 S' 2-ethylphenol' p613 ssS'mobley_6743808' p614 (dp615 g4 S'Cc1ccc(cc1C)O' p616 sg6 (lp617 g19 asg9 F0.59999999999999998 sg10 F-6.5 sg11 g20 sg13 S' 3,4-dimethylphenol' p618 ssS'mobley_2493732' p619 (dp620 g4 S'C=C(Cl)Cl' p621 sg6 (lp622 g19 asg9 F0.59999999999999998 sg10 F0.25 sg11 g20 sg13 S' 1,1-dichloroethylene' p623 ssS'mobley_9407874' p624 (dp625 g4 S'CCCCCCC(=O)C' p626 sg6 (lp627 g19 asg9 F0.59999999999999998 sg10 F-2.8799999999999999 sg11 g20 sg13 S' octan-2-one' p628 ssS'mobley_7142697' p629 (dp630 g4 S'CCCCCN' p631 sg6 (lp632 g19 asg9 F0.59999999999999998 sg10 F-4.0899999999999999 sg11 g20 sg13 S' pentan-1-amine' p633 ssS'mobley_8311303' p634 (dp635 g4 S'c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl' p636 sg6 (lp637 g19 asg9 F0.22 sg10 F-4.3799999999999999 sg11 g123 sg13 S" 2,3,3',4',5,6-Hexachlorobiphenyl" p638 ssS'mobley_49274' p639 (dp640 g4 S'CCCCCC#C' p641 sg6 (lp642 g19 asg9 F0.59999999999999998 sg10 F0.59999999999999998 sg11 g20 sg13 S' hept-1-yne' p643 ssS'mobley_4694328' p644 (dp645 g4 S'CCCCCCCC=O' p646 sg6 (lp647 g19 asg9 F0.59999999999999998 sg10 F-2.29 sg11 g20 sg13 S' octanal' p648 ssS'mobley_7913234' p649 (dp650 g4 S'CCCCOC[C@H](C)O' p651 sg6 (lp652 S'Renamed mobley_7913234 from 1-butoxy-2-propanol to (2S)-1-butoxypropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p653 asg9 g289 (g291 S'333333\xc3?' tRp654 sg10 g289 (g291 S'\xecQ\xb8\x1e\x85\xeb\x16\xc0' tRp655 sg11 g294 sg13 S' 1-butoxy-2-propanol' p656 ssS'mobley_2763835' p657 (dp658 g4 S'CCOc1ccccc1' p659 sg6 (lp660 g19 asg9 F0.59999999999999998 sg10 F-2.2200000000000002 sg11 g20 sg13 S' ethoxybenzene' p661 ssS'mobley_951560' p662 (dp663 g4 S'C1CNCCN1' p664 sg6 (lp665 g19 asg9 F0.59999999999999998 sg10 F-7.4000000000000004 sg11 g20 sg13 S' piperazine' p666 ssS'mobley_3211679' p667 (dp668 g4 S'C1CCC=CC1' p669 sg6 (lp670 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp671 sg10 g289 (g291 S'\xecQ\xb8\x1e\x85\xeb\xc1?' tRp672 sg11 g294 sg13 S' cyclohexene' p673 ssS'mobley_6359156' p674 (dp675 g4 S'c1ccc(cc1)c2cc(ccc2Cl)Cl' p676 sg6 (lp677 g19 asg9 F0.10000000000000001 sg10 F-2.46 sg11 g123 sg13 S' 1,4-dichloro-2-phenyl-benzene' p678 ssS'mobley_3234716' p679 (dp680 g4 S'Cc1ccc(cc1)C' p681 sg6 (lp682 g19 asg9 F0.59999999999999998 sg10 F-0.80000000000000004 sg11 g20 sg13 S' p-xylene' p683 ssS'mobley_5286200' p684 (dp685 g4 S'C(CCCl)CCl' p686 sg6 (lp687 g19 asg9 F0.59999999999999998 sg10 F-2.3199999999999998 sg11 g20 sg13 S' 1,4-dichlorobutane' p688 ssS'mobley_2727678' p689 (dp690 g4 S'c1c(c(=O)[nH]c(=O)[nH]1)I' p691 sg6 (lp692 g19 asg9 F0.64000000000000001 sg10 F-18.719999999999999 sg11 g241 sg13 S' 5-iodouracil' p693 ssS'mobley_6973347' p694 (dp695 g4 S'CCOC(=O)C' p696 sg6 (lp697 g19 asg9 F0.59999999999999998 sg10 F-2.9399999999999999 sg11 g20 sg13 S' ethyl acetate' p698 ssS'mobley_9617923' p699 (dp700 g4 S'CCCCCCCCC(=O)C' p701 sg6 (lp702 g19 asg9 F0.59999999999999998 sg10 F-2.3399999999999999 sg11 g20 sg13 S' decan-2-one' p703 ssS'mobley_6309289' p704 (dp705 g4 S'C1CCNCC1' p706 sg6 (lp707 g19 asg9 F0.59999999999999998 sg10 F-5.1100000000000003 sg11 g20 sg13 S' piperidine' p708 ssS'mobley_1235151' p709 (dp710 g4 S'CCCCC[N+](=O)[O-]' p711 sg6 (lp712 g19 asg9 F0.59999999999999998 sg10 F-2.8199999999999998 sg11 g20 sg13 S' 1-nitropentane' p713 ssS'mobley_2689721' p714 (dp715 g4 S'C1CCCCC1' p716 sg6 (lp717 g19 asg9 F0.59999999999999998 sg10 F1.23 sg11 g20 sg13 S' cyclohexane' p718 ssS'mobley_820789' p719 (dp720 g4 S'CCCC(=O)O' p721 sg6 (lp722 g19 asg9 F0.59999999999999998 sg10 F-6.3499999999999996 sg11 g20 sg13 S' butyric acid' p723 ssS'mobley_1838110' p724 (dp725 g4 S'C(C(F)(Cl)Cl)(F)(F)Cl' p726 sg6 (lp727 g19 asg9 F0.59999999999999998 sg10 F1.77 sg11 g20 sg13 S' 1,1,2-Trichlorotrifluoroethane' p728 ssS'mobley_3083321' p729 (dp730 g4 S'COCOC' p731 sg6 (lp732 S'Topology and coordinate files re-generated 10/9/13 from original .mol2 files.' p733 ag19 aS'Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.\n' p734 asg9 F0.20000000000000001 sg10 F-2.9300000000000002 sg11 S'10.1021/jm070549+' p735 sg13 S' dimethoxymethane' p736 ssS'mobley_3572203' p737 (dp738 g4 S'CCCCCOC(=O)CC' p739 sg6 (lp740 g19 asg9 F0.59999999999999998 sg10 F-2.1099999999999999 sg11 g20 sg13 S' pentyl propanoate' p741 ssS'mobley_3843583' p742 (dp743 g4 S'c1ccc2c(c1)cccc2N' p744 sg6 (lp745 g19 asg9 F0.59999999999999998 sg10 F-7.2800000000000002 sg11 g20 sg13 S' naphthalen-1-amine' p746 ssS'mobley_8127829' p747 (dp748 g4 S'CCc1ccccc1' p749 sg6 (lp750 g19 asg9 F0.59999999999999998 sg10 F-0.79000000000000004 sg11 g20 sg13 S' ethylbenzene' p751 ssS'mobley_7983227' p752 (dp753 g4 S'CC[C@@H](C)CO' p754 sg6 (lp755 S'Renamed mobley_7983227 from 2-methylbutan-1-ol to (2R)-2-methylbutan-1-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p756 asg9 F0.59999999999999998 sg10 F-4.4199999999999999 sg11 g20 sg13 S' 2-methylbutan-1-ol' p757 ssS'mobley_2390199' p758 (dp759 g4 S'CCCC(=O)CCC' p760 sg6 (lp761 g19 asg9 F0.59999999999999998 sg10 F-2.9199999999999999 sg11 g20 sg13 S' heptan-4-one' p762 ssS'mobley_2960202' p763 (dp764 g4 S'c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2' p765 sg6 (lp766 g19 asg9 F1 sg10 F-3.71 sg11 g123 sg13 S' 1,2,3,4,7,8-hexachlorodibenzo-p-dioxin' p767 ssS'mobley_5326154' p768 (dp769 g4 S'CN(C)c1ccccc1' p770 sg6 (lp771 g19 asg9 F0.59999999999999998 sg10 F-3.4500000000000002 sg11 g20 sg13 S' N,N-dimethylaniline' p772 ssS'mobley_7176290' p773 (dp774 g4 S'c1cc(cc(c1)O)[N+](=O)[O-]' p775 sg6 (lp776 g19 asg9 F0.59999999999999998 sg10 F-9.6199999999999992 sg11 g20 sg13 S' 3-nitrophenol' p777 ssS'mobley_6334915' p778 (dp779 g4 S'COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC' p780 sg6 (lp781 g19 aS'Changed IUPAC name from trichlorfon to (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol for better handling/standardization.' p782 asg9 F1.9299999999999999 sg10 F-12.74 sg11 g107 sg13 S' trichlorfon' p783 ssS'mobley_6497672' p784 (dp785 g4 S'C/C=C/C=O' p786 sg6 (lp787 S'Renamed mobley_6497672 from but-2-enal to (E)-but-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p788 asg9 F0.59999999999999998 sg10 F-4.2199999999999998 sg11 g20 sg13 S' but-2-enal' p789 ssS'mobley_5665561' p790 (dp791 g4 S'Cc1cc(c2ccccc2c1)C' p792 sg6 (lp793 g19 asg9 F0.59999999999999998 sg10 F-2.4700000000000002 sg11 g20 sg13 S' 1,3-dimethylnaphthalene' p794 ssS'mobley_4850657' p795 (dp796 g4 S'CS(=O)(=O)Cl' p797 sg6 (lp798 g19 asg9 F0.59999999999999998 sg10 F-4.8700000000000001 sg11 S'10.1139/v98-084' p799 sg13 S' methanesulfonyl chloride' p800 ssS'mobley_8809190' p801 (dp802 g4 S'CCCCc1ccccc1' p803 sg6 (lp804 g19 asg9 F0.59999999999999998 sg10 F-0.40000000000000002 sg11 g20 sg13 S' butylbenzene' p805 ssS'mobley_1743409' p806 (dp807 g4 S'CCOC(=O)CCC(=O)OCC' p808 sg6 (lp809 g19 asg9 F0.59999999999999998 sg10 F-5.71 sg11 S'10.1139/v91-2' p810 sg13 S' diethyl butanedioate' p811 ssS'mobley_900088' p812 (dp813 g4 S'CC(=C)C(=C)C' p814 sg6 (lp815 g19 asg9 F0.59999999999999998 sg10 F0.40000000000000002 sg11 g20 sg13 S' 2,3-dimethylbuta-1,3-diene' p816 ssS'mobley_5759258' p817 (dp818 g4 S'CCCCCO' p819 sg6 (lp820 g19 asg9 F0.59999999999999998 sg10 F-4.5700000000000003 sg11 g20 sg13 S' pentan-1-ol' p821 ssS'mobley_7608435' p822 (dp823 g4 S'CCCCCCCC(=O)OC' p824 sg6 (lp825 g19 asg9 F0.59999999999999998 sg10 F-2.04 sg11 g20 sg13 S' methyl octanoate' p826 ssS'mobley_3006808' p827 (dp828 g4 S'C(C(F)(F)F)O' p829 sg6 (lp830 g19 asg9 F0.59999999999999998 sg10 F-4.3099999999999996 sg11 S'10.1039/F19736901577' p831 sg13 S' 2,2,2-trifluoroethanol' p832 ssS'mobley_6303022' p833 (dp834 g4 S'CCc1ccncc1' p835 sg6 (lp836 g19 asg9 F0.59999999999999998 sg10 F-4.7300000000000004 sg11 g20 sg13 S' 4-ethylpyridine' p837 ssS'mobley_7047032' p838 (dp839 g4 S'CC(C)(C)Cl' p840 sg6 (lp841 g19 asg9 F0.59999999999999998 sg10 F1.0900000000000001 sg11 g20 sg13 S' 2-chloro-2-methyl-propane' p842 ssS'mobley_1708457' p843 (dp844 g4 S'CS(=O)(=O)C' p845 sg6 (lp846 g19 asg9 F0.59999999999999998 sg10 F-10.08 sg11 g441 sg13 S' methylsulfonylmethane' p847 ssS'mobley_1079207' p848 (dp849 g4 S'c1cc(cc(c1)Cl)Cl' p850 sg6 (lp851 g19 asg9 F0.59999999999999998 sg10 F-0.97999999999999998 sg11 g20 sg13 S' 1,3-dichlorobenzene' p852 ssS'mobley_8573194' p853 (dp854 g4 S'CCCC=O' p855 sg6 (lp856 g19 asg9 F0.59999999999999998 sg10 F-3.1800000000000002 sg11 g20 sg13 S' butanal' p857 ssS'mobley_7375018' p858 (dp859 g4 S'CCCCCCCCCC(=O)C' p860 sg6 (lp861 g19 asg9 F0.59999999999999998 sg10 F-2.1499999999999999 sg11 g20 sg13 S' undecan-2-one' p862 ssS'mobley_4792268' p863 (dp864 g4 S'CCCCC(=O)O' p865 sg6 (lp866 g19 asg9 F0.59999999999999998 sg10 F-6.1600000000000001 sg11 g20 sg13 S' pentanoic acid' p867 ssS'mobley_1520842' p868 (dp869 g4 S'Cc1ccncc1' p870 sg6 (lp871 g19 asg9 F0.59999999999999998 sg10 F-4.9299999999999997 sg11 g20 sg13 S' 4-methylpyridine' p872 ssS'mobley_5520946' p873 (dp874 g4 S'c1ccc(cc1)S' p875 sg6 (lp876 g19 asg9 F0.59999999999999998 sg10 F-2.5499999999999998 sg11 g20 sg13 S' benzenethiol' p877 ssS'mobley_2005792' p878 (dp879 g4 S'c1ccc(cc1)c2ccccc2' p880 sg6 (lp881 g8 aS'Changed IUPAC name from biphenyle to biphenyl for better handling/standardization.' p882 asg9 F0.20000000000000001 sg10 F-2.7000000000000002 sg11 g12 sg13 S' biphenyl' p883 ssS'mobley_7688753' p884 (dp885 g4 S'c1cc(cc(c1)O)C=O' p886 sg6 (lp887 g19 aS"Experimental value updated 10/22/13 from J. Peter Guthrie's examination of published data. A range of values -7.48 to -9.52 seem possible, but the original experimental data has not yet been located. More work is needed.\n" p888 asg9 F1.8999999999999999 sg10 F-9.5199999999999996 sg11 g20 sg13 S' 3-hydroxybenzaldehyde' p889 ssS'mobley_1723043' p890 (dp891 g4 S'C1(C(C(C1(F)F)(F)F)(F)F)(F)F' p892 sg6 (lp893 g19 asg9 F0.029999999999999999 sg10 F3.4300000000000002 sg11 g241 sg13 S' octafluorocyclobutane' p894 ssS'mobley_7860938' p895 (dp896 g4 S'CCCCNCCCC' p897 sg6 (lp898 g19 asg9 F0.59999999999999998 sg10 F-3.2400000000000002 sg11 g20 sg13 S' N-butylbutan-1-amine' p899 ssS'mobley_4845722' p900 (dp901 g4 S'c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl' p902 sg6 (lp903 g19 asg9 F1.1599999999999999 sg10 F-2.3300000000000001 sg11 g241 sg13 S' hexachlorobenzene' p904 ssS'mobley_3709920' p905 (dp906 g4 S'CCCCCCCC=C' p907 sg6 (lp908 g19 asg9 F0.59999999999999998 sg10 F2.0600000000000001 sg11 g20 sg13 S' non-1-ene' p909 ssS'mobley_7542832' p910 (dp911 g4 S'CCCOCCC' p912 sg6 (lp913 g19 asg9 F0.59999999999999998 sg10 F-1.1599999999999999 sg11 g20 sg13 S' 1-propoxypropane' p914 ssS'mobley_2492140' p915 (dp916 g4 S'C(C(Cl)(Cl)Cl)(Cl)Cl' p917 sg6 (lp918 g19 asg9 F0.10000000000000001 sg10 F-1.23 sg11 g123 sg13 S' 1,1,1,2,2-pentachloroethane' p919 ssS'mobley_8899867' p920 (dp921 g4 S'C1CCC(C1)O' p922 sg6 (lp923 g19 asg9 F0.59999999999999998 sg10 F-5.4900000000000002 sg11 g20 sg13 S' cyclopentanol' p924 ssS'mobley_5371840' p925 (dp926 g4 S'c1ccc2c(c1)Oc3ccc(cc3O2)Cl' p927 sg6 (lp928 g19 asg9 F0.10000000000000001 sg10 F-3.1000000000000001 sg11 g123 sg13 S' 2-chlorodibenzo-p-dioxin' p929 ssS'mobley_2929847' p930 (dp931 g4 S'CC(C)CC(=O)O' p932 sg6 (lp933 g19 asg9 F0.59999999999999998 sg10 F-6.0899999999999999 sg11 g20 sg13 S' 3-methylbutanoic acid' p934 ssS'mobley_8006582' p935 (dp936 g4 S'C1CCCC1' p937 sg6 (lp938 g19 asg9 F0.59999999999999998 sg10 F1.2 sg11 g20 sg13 S' cyclopentane' p939 ssS'mobley_2146331' p940 (dp941 g4 S'C=O' p942 sg6 (lp943 g19 aS'Formaldehyde is covalently hydrated in water. Our value here is the true free energy of hydration (based on the concentration of formaldehyde in gas vs in water) as opposed to the apparent one. See Guthrie, J. P., J. Am. Chem. Soc. 2000, 122, 5529-5538.\n' p944 asg9 F0.59999999999999998 sg10 F-2.75 sg11 g20 sg13 S' formaldehyde' p945 ssS'mobley_2099370' p946 (dp947 g4 S'C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O' p948 sg6 (lp949 S'Renamed mobley_2099370 from ketoprofen to (2S)-2-(3-benzoylphenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p950 asg9 F0.17999999999999999 sg10 F-10.779999999999999 sg11 g241 sg13 S' ketoprofen' p951 ssS'mobley_3968043' p952 (dp953 g4 S'C1CCC(=O)C1' p954 sg6 (lp955 g19 asg9 F0.59999999999999998 sg10 F-4.7000000000000002 sg11 g20 sg13 S' cyclopentanone' p956 ssS'mobley_3323117' p957 (dp958 g4 S'C1CC[S+2](C1)([O-])[O-]' p959 sg6 (lp960 g19 asg9 F0.31 sg10 F-8.6099999999999994 sg11 g241 sg13 S' sulfolane' p961 ssS'mobley_4043951' p962 (dp963 g4 S'CCCC=C' p964 sg6 (lp965 g19 asg9 F0.59999999999999998 sg10 F1.6799999999999999 sg11 g20 sg13 S' pent-1-ene' p966 ssS'mobley_8705848' p967 (dp968 g4 S'CC(C)NC(C)C' p969 sg6 (lp970 g19 asg9 F0.59999999999999998 sg10 F-3.2200000000000002 sg11 g20 sg13 S' 2-Propanamine' p971 ssS'mobley_2484519' p972 (dp973 g4 S'c1ccc(cc1)CCl' p974 sg6 (lp975 g733 ag19 ag734 asg9 F0.20000000000000001 sg10 F-1.9299999999999999 sg11 g735 sg13 S' benzyl chloride' p976 ssS'mobley_547634' p977 (dp978 g4 S'Cc1cc2ccccc2cc1C' p979 sg6 (lp980 g19 asg9 F0.59999999999999998 sg10 F-2.7799999999999998 sg11 g20 sg13 S' 2,3-dimethylnaphthalene' p981 ssS'mobley_8311321' p982 (dp983 g4 S'C(F)(F)Cl' p984 sg6 (lp985 g19 asg9 F0.59999999999999998 sg10 F-0.5 sg11 g20 sg13 S' chloro-difluoro-methane' p986 ssS'mobley_3318135' p987 (dp988 g4 S'CCCCC(=O)CCCC' p989 sg6 (lp990 g19 asg9 F0.59999999999999998 sg10 F-2.6400000000000001 sg11 g20 sg13 S' nonan-5-one' p991 ssS'mobley_3761215' p992 (dp993 g4 S'CC(Cl)(Cl)Cl' p994 sg6 (lp995 g19 asg9 F0.59999999999999998 sg10 F-0.19 sg11 g20 sg13 S' 1,1,1-trichloroethane' p996 ssS'mobley_282648' p997 (dp998 g4 S'c1ccc2ccccc2c1' p999 sg6 (lp1000 g19 asg9 F0.59999999999999998 sg10 F-2.3999999999999999 sg11 g20 sg13 S' naphthalene' p1001 ssS'mobley_3183805' p1002 (dp1003 g4 S'Cc1ccc(c(c1)C)C' p1004 sg6 (lp1005 g19 asg9 F0.59999999999999998 sg10 F-0.85999999999999999 sg11 g20 sg13 S' 1,2,4-trimethylbenzene' p1006 ssS'mobley_1717215' p1007 (dp1008 g4 S'COC=O' p1009 sg6 (lp1010 g19 asg9 F0.59999999999999998 sg10 F-2.7799999999999998 sg11 g20 sg13 S' methyl formate' p1011 ssS'mobley_5600967' p1012 (dp1013 g4 S'CN(C)C(=O)c1ccc(cc1)OC' p1014 sg6 (lp1015 g19 asg9 F0.59999999999999998 sg10 F-11.01 sg11 g356 sg13 S' 4-methoxy-N,N-dimethyl-benzamide' p1016 ssS'mobley_6794076' p1017 (dp1018 g4 S'CC(=O)c1ccncc1' p1019 sg6 (lp1020 g19 asg9 F0.59999999999999998 sg10 F-7.6200000000000001 sg11 g20 sg13 S' 1-(4-pyridyl)ethanone' p1021 ssS'mobley_6055410' p1022 (dp1023 g4 S'c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O' p1024 sg6 (lp1025 g19 asg9 F0.20000000000000001 sg10 F-9.4000000000000004 sg11 g241 sg13 S' diflunisal' p1026 ssS'mobley_7393673' p1027 (dp1028 g4 S'COc1ccc(cc1)C(=O)OC' p1029 sg6 (lp1030 g19 asg9 F0.59999999999999998 sg10 F-5.3300000000000001 sg11 g356 sg13 S' methyl 4-methoxybenzoate' p1031 ssS'mobley_7676709' p1032 (dp1033 g4 S'CC1=CC(=O)[C@@H](CC1)C(C)C' p1034 sg6 (lp1035 S'Renamed mobley_7676709 from 6-isopropyl-3-methyl-1-cyclohex-2-enone to (6S)-6-isopropyl-3-methyl-cyclohex-2-en-1-one (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1036 asg9 F0.10000000000000001 sg10 F-4.5099999999999998 sg11 g294 sg13 S' d-piperitone' p1037 ssS'mobley_2845466' p1038 (dp1039 g4 S'c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl' p1040 sg6 (lp1041 g19 asg9 F1 sg10 F-3.3700000000000001 sg11 g123 sg13 S' 2,3,7,8-tetrachlorodibenzo-p-dioxin' p1042 ssS'mobley_9197172' p1043 (dp1044 g4 S'CCCCCCC=C' p1045 sg6 (lp1046 g19 asg9 F0.59999999999999998 sg10 F1.9199999999999999 sg11 g20 sg13 S' oct-1-ene' p1047 ssS'mobley_9055303' p1048 (dp1049 g4 S'C' sg6 (lp1050 g8 asg9 F0.20000000000000001 sg10 F2 sg11 g12 sg13 S' methane' p1051 ssS'mobley_6935906' p1052 (dp1053 g4 S'CC(=CCC[C@](C)(C=C)OC(=O)C)C' p1054 sg6 (lp1055 g19 asg9 g289 (g291 S'333333\xeb?' tRp1056 sg10 g289 (g291 S'\xecQ\xb8\x1e\x85\xeb\x03\xc0' tRp1057 sg11 g294 sg13 S' AC1L9CWH' p1058 ssS'mobley_7239499' p1059 (dp1060 g4 S'c1ccc2c(c1)Oc3cccc(c3O2)Cl' p1061 sg6 (lp1062 g19 asg9 F0.10000000000000001 sg10 F-3.52 sg11 g123 sg13 S' 1-chlorodibenzo-p-dioxin' p1063 ssS'mobley_4193752' p1064 (dp1065 g4 S'c1ccc(cc1)[N+](=O)[O-]' p1066 sg6 (lp1067 g19 asg9 F0.59999999999999998 sg10 F-4.1200000000000001 sg11 g20 sg13 S' nitrobenzene' p1068 ssS'mobley_2844990' p1069 (dp1070 g4 S'c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl' p1071 sg6 (lp1072 g19 asg9 F1 sg10 F-3.8399999999999999 sg11 g123 sg13 S' 1,2,3,7-tetrachlorodibenzo-p-dioxin' p1073 ssS'mobley_2925352' p1074 (dp1075 g4 S'Cc1ccc(cc1)O' p1076 sg6 (lp1077 g19 asg9 F0.59999999999999998 sg10 F-6.1299999999999999 sg11 g20 sg13 S' p-cresol' p1078 ssS'mobley_5346580' p1079 (dp1080 g4 S'CC(=O)C(C)(C)C' p1081 sg6 (lp1082 g19 asg9 F0.59999999999999998 sg10 F-3.1099999999999999 sg11 g20 sg13 S' 3,3-dimethylbutan-2-one' p1083 ssS'mobley_1923244' p1084 (dp1085 g4 S'CCCC' p1086 sg6 (lp1087 g8 asg9 F0.20000000000000001 sg10 F2.1000000000000001 sg11 g12 sg13 S' n-butane' p1088 ssS'mobley_3690931' p1089 (dp1090 g4 S'CCCC(=O)OCCC' p1091 sg6 (lp1092 g19 asg9 F0.59999999999999998 sg10 F-2.2799999999999998 sg11 g20 sg13 S' propyl butanoate' p1093 ssS'mobley_6359135' p1094 (dp1095 g4 S'C(Cl)(Cl)(Cl)Cl' p1096 sg6 (lp1097 g19 asg9 F0.59999999999999998 sg10 F0.080000000000000002 sg11 g20 sg13 S' carbon tetrachloride' p1098 ssS'mobley_1857976' p1099 (dp1100 g4 S'C(CCl)Cl' p1101 sg6 (lp1102 g19 asg9 F0.59999999999999998 sg10 F-1.79 sg11 g20 sg13 S' 1,2-dichloroethane' p1103 ssS'mobley_718988' p1104 (dp1105 g4 S'CCCCCCCN' p1106 sg6 (lp1107 g19 asg9 F0.59999999999999998 sg10 F-3.79 sg11 g20 sg13 S' heptan-1-amine' p1108 ssS'mobley_1160109' p1109 (dp1110 g4 S'C[C@@H]1CC[C@H](CC1=O)C(=C)C' p1111 sg6 (lp1112 g19 asg9 F0.20999999999999999 sg10 F-3.75 sg11 g294 sg13 S' (E)-dihydrocarvone' p1113 ssS'mobley_4584540' p1114 (dp1115 g4 S'Cc1cccc(n1)C' p1116 sg6 (lp1117 g19 asg9 F0.59999999999999998 sg10 F-4.5899999999999999 sg11 g20 sg13 S' 2,6-dimethylpyridine' p1118 ssS'mobley_7573149' p1119 (dp1120 g4 S'CCCOC(=O)C' p1121 sg6 (lp1122 g19 asg9 F0.59999999999999998 sg10 F-2.79 sg11 g20 sg13 S' propyl acetate' p1123 ssS'mobley_7758918' p1124 (dp1125 g4 S'CCC(=O)O' p1126 sg6 (lp1127 g19 asg9 F0.59999999999999998 sg10 F-6.46 sg11 g20 sg13 S' propionic acid' p1128 ssS'mobley_1178614' p1129 (dp1130 g4 S'c1ccc(c(c1)O)Cl' p1131 sg6 (lp1132 g19 asg9 F0.59999999999999998 sg10 F-4.5499999999999998 sg11 g20 sg13 S' 2-chlorophenol' p1133 ssS'mobley_4218209' p1134 (dp1135 g4 S'COc1ccc(cc1)N' p1136 sg6 (lp1137 g19 asg9 F0.59999999999999998 sg10 F-7.4800000000000004 sg11 g20 sg13 S' 4-methoxyaniline' p1138 ssS'mobley_7988076' p1139 (dp1140 g4 S'c1cc(ccc1C=O)O' p1141 sg6 (lp1142 g19 asg9 F0.59999999999999998 sg10 F-8.8300000000000001 sg11 g20 sg13 S' 4-hydroxybenzaldehyde' p1143 ssS'mobley_6854178' p1144 (dp1145 g4 S'CC(C)OC=O' p1146 sg6 (lp1147 g19 asg9 F0.59999999999999998 sg10 F-2.02 sg11 g20 sg13 S' isopropyl formate' p1148 ssS'mobley_6175884' p1149 (dp1150 g4 S'Cc1ccc(cc1)C=O' p1151 sg6 (lp1152 g19 asg9 F0.59999999999999998 sg10 F-4.2699999999999996 sg11 g20 sg13 S' 4-methylbenzaldehyde' p1153 ssS'mobley_6235784' p1154 (dp1155 g4 S'CC[C@H](C)Cl' p1156 sg6 (lp1157 S'Renamed mobley_6235784 from 2-chlorobutane to (2S)-2-chlorobutane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1158 asg9 F0.59999999999999998 sg10 F0 sg11 g20 sg13 S' 2-chlorobutane' p1159 ssS'mobley_9100956' p1160 (dp1161 g4 S'CC1CCCCC1' p1162 sg6 (lp1163 g19 asg9 F0.59999999999999998 sg10 F1.7 sg11 g20 sg13 S' methylcyclohexane' p1164 ssS'mobley_5026370' p1165 (dp1166 g4 S'c1cnccc1C#N' p1167 sg6 (lp1168 g19 asg9 F0.59999999999999998 sg10 F-6.0199999999999996 sg11 g20 sg13 S' pyridine-4-carbonitrile' p1169 ssS'mobley_3762186' p1170 (dp1171 g4 S'C(Cl)Cl' p1172 sg6 (lp1173 g19 asg9 F0.59999999999999998 sg10 F-1.3100000000000001 sg11 g20 sg13 S' dichloromethane' p1174 ssS'mobley_1977493' p1175 (dp1176 g4 S'CCCCl' p1177 sg6 (lp1178 g19 asg9 F0.59999999999999998 sg10 F-0.33000000000000002 sg11 g20 sg13 S' 1-chloropropane' p1179 ssS'mobley_9626434' p1180 (dp1181 g4 S'CCOCCO' p1182 sg6 (lp1183 g19 asg9 F0.59999999999999998 sg10 F-6.6900000000000004 sg11 g20 sg13 S' 2-ethoxyethanol' p1184 ssS'mobley_1396156' p1185 (dp1186 g4 S'c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O' p1187 sg6 (lp1188 g19 asg9 F0.25 sg10 F-5.2199999999999998 sg11 g241 sg13 S' pentachloronitrobenzene' p1189 ssS'mobley_9507933' p1190 (dp1191 g4 S'Cc1ccc(nc1)C' p1192 sg6 (lp1193 g19 asg9 F0.59999999999999998 sg10 F-4.7199999999999998 sg11 g20 sg13 S' 2,5-dimethylpyridine' p1194 ssS'mobley_9913368' p1195 (dp1196 g4 S'C(=C/Cl)\\Cl' p1197 sg6 (lp1198 S'Renamed mobley_9913368 from (E)-1,2-dichloroethylene to (E)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1199 asg9 F0.59999999999999998 sg10 F-0.78000000000000003 sg11 g20 sg13 S' (E)-1,2-dichloroethylene' p1200 ssS'mobley_3167746' p1201 (dp1202 g4 S'CCCCCCCC' p1203 sg6 (lp1204 g19 asg9 F0.59999999999999998 sg10 F2.8799999999999999 sg11 g20 sg13 S' octane' p1205 ssS'mobley_2725802' p1206 (dp1207 g4 S'CC(=O)N1CCCC1' p1208 sg6 (lp1209 g19 asg9 F0.59999999999999998 sg10 F-9.8000000000000007 sg11 g20 sg13 S' 1-pyrrolidin-1-ylethanone' p1210 ssS'mobley_4678740' p1211 (dp1212 g4 S'c1cc(cc(c1)C(F)(F)F)C(F)(F)F' p1213 sg6 (lp1214 g733 ag19 aS'Changed IUPAC name from m-bis(trifluoromethyl)benzene to 1,3-bis(trifluoromethyl)benzene for better handling/standardization.' p1215 ag734 asg9 F0.20000000000000001 sg10 F1.0700000000000001 sg11 g735 sg13 S' m-bis(trifluoromethyl)benzene' p1216 ssS'mobley_242480' p1217 (dp1218 g4 S'c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N' p1219 sg6 (lp1220 g19 asg9 g289 (g291 S'ffffff\xd6?' tRp1221 sg10 g289 (g291 S"33333\xb3'\xc0" tRp1222 sg11 g294 sg13 S' disperse violet' p1223 ssS'mobley_5445548' p1224 (dp1225 g4 S'CC(C)c1ccccc1' p1226 sg6 (lp1227 g19 asg9 F0.59999999999999998 sg10 F-0.29999999999999999 sg11 g20 sg13 S' cumene' p1228 ssS'mobley_8823527' p1229 (dp1230 g4 S'c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl' p1231 sg6 (lp1232 g19 asg9 F0.13 sg10 F-3.6099999999999999 sg11 g123 sg13 S" 2,3',4',5,5'-pentachloro-biphenyl" p1233 ssS'mobley_1019269' p1234 (dp1235 g4 S'CCCCO' p1236 sg6 (lp1237 g19 asg9 F0.59999999999999998 sg10 F-4.7199999999999998 sg11 g20 sg13 S' butan-1-ol' p1238 ssS'mobley_1755375' p1239 (dp1240 g4 S'Cc1cccc(c1O)C' p1241 sg6 (lp1242 g19 asg9 F0.59999999999999998 sg10 F-5.2599999999999998 sg11 g20 sg13 S' 2,6-dimethylphenol' p1243 ssS'mobley_4371692' p1244 (dp1245 g4 S'c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N' p1246 sg6 (lp1247 g19 asg9 g289 (g291 S'\xecQ\xb8\x1e\x85\xeb\xd1?' tRp1248 sg10 g289 (g291 S'\x8f\xc2\xf5(\\\x0f#\xc0' tRp1249 sg11 g294 sg13 S' 1-amino-4-hydroxyanthraquinone' p1250 ssS'mobley_1139153' p1251 (dp1252 g4 S'CC(C)CC(C)(C)C' p1253 sg6 (lp1254 g19 asg9 F0.59999999999999998 sg10 F2.8900000000000001 sg11 g20 sg13 S' 2,2,4-trimethylpentane' p1255 ssS'mobley_5471704' p1256 (dp1257 g4 S'CC(C)CCOC(=O)C' p1258 sg6 (lp1259 g19 asg9 F0.59999999999999998 sg10 F-2.21 sg11 g20 sg13 S' isopentyl acetate' p1260 ssS'mobley_6060301' p1261 (dp1262 g4 S'CCCCCCN' p1263 sg6 (lp1264 g19 asg9 F0.59999999999999998 sg10 F-3.9500000000000002 sg11 g20 sg13 S' hexan-1-amine' p1265 ssS'mobley_588781' p1266 (dp1267 g4 S'CCCCCCc1ccccc1' p1268 sg6 (lp1269 g19 asg9 F0.59999999999999998 sg10 F-0.040000000000000001 sg11 g20 sg13 S' hexylbenzene' p1270 ssS'mobley_2354112' p1271 (dp1272 g4 S'CCc1cccc(c1)O' p1273 sg6 (lp1274 g19 asg9 F0.59999999999999998 sg10 F-6.25 sg11 g20 sg13 S' 3-ethylphenol' p1275 ssS'mobley_5747188' p1276 (dp1277 g4 S'Cc1ccccc1[N+](=O)[O-]' p1278 sg6 (lp1279 g19 asg9 F0.59999999999999998 sg10 F-3.5800000000000001 sg11 g20 sg13 S' 1-methyl-2-nitro-benzene' p1280 ssS'mobley_8772587' p1281 (dp1282 g4 S'CCCCI' p1283 sg6 (lp1284 g19 asg9 F0.59999999999999998 sg10 F-0.25 sg11 g20 sg13 S' 1-iodobutane' p1285 ssS'mobley_5456566' p1286 (dp1287 g4 S'c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl' p1288 sg6 (lp1289 g19 asg9 F1 sg10 F-2.98 sg11 g123 sg13 S' decachlorobiphenyl' p1290 ssS'mobley_2371092' p1291 (dp1292 g4 S'Cc1ccncc1C' p1293 sg6 (lp1294 g19 asg9 F0.59999999999999998 sg10 F-5.2199999999999998 sg11 g20 sg13 S' 3,4-dimethylpyridine' p1295 ssS'mobley_1328936' p1296 (dp1297 g4 S'COC(=O)c1ccc(cc1)[N+](=O)[O-]' p1298 sg6 (lp1299 g19 asg9 F0.59999999999999998 sg10 F-6.8799999999999999 sg11 g356 sg13 S' methyl 4-nitrobenzoate' p1300 ssS'mobley_5499659' p1301 (dp1302 g4 S'Cn1ccnc1' p1303 sg6 (lp1304 g19 asg9 F0.59999999999999998 sg10 F-8.4100000000000001 sg11 g20 sg13 S' 1-methylimidazole' p1305 ssS'mobley_2792521' p1306 (dp1307 g4 S'CCC/C=C/C=O' p1308 sg6 (lp1309 S'Renamed mobley_2792521 from hex-2-enal to (E)-hex-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1310 aS'Experimental value provided by J. Peter Guthrie, University of Western Ontario, 10/23/2013, as a weighted average of the Buttery et al. and Karl et al. values noted in the experimental reference field.' p1311 asg9 F0.59999999999999998 sg10 F-3.6800000000000002 sg11 S'10.1021/jf60178a004 and 10.1016/S1387-3806(02)00927-2' p1312 sg13 S' (2E)-hex-2-enal' p1313 ssS'mobley_9974966' p1314 (dp1315 g4 S'CC(C)SC(C)C' p1316 sg6 (lp1317 g19 asg9 F0.59999999999999998 sg10 F-1.21 sg11 g20 sg13 S' 2-isopropylsulfanylpropane' p1318 ssS'mobley_6733657' p1319 (dp1320 g4 S'C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl' p1321 sg6 (lp1322 g19 asg9 F0.10000000000000001 sg10 F-3.4399999999999999 sg11 g107 sg13 S' chlordane' p1323 ssS'mobley_6082662' p1324 (dp1325 g4 S'c1cc(ccc1N)N(=O)=O' p1326 sg6 (lp1327 g19 asg9 F0.10000000000000001 sg10 F-9.8200000000000003 sg11 g241 sg13 S' 4-nitroaniline' p1328 ssS'mobley_2310185' p1329 (dp1330 g4 S'CCO' p1331 sg6 (lp1332 g19 asg9 F0.59999999999999998 sg10 F-5 sg11 g20 sg13 S' ethanol' p1333 ssS'mobley_7099614' p1334 (dp1335 g4 S'C=CCCl' p1336 sg6 (lp1337 g19 asg9 F0.59999999999999998 sg10 F-0.56999999999999995 sg11 g20 sg13 S' 3-chloroprop-1-ene' p1338 ssS'mobley_7859387' p1339 (dp1340 g4 S'CCCCCCC=O' p1341 sg6 (lp1342 g19 asg9 F0.59999999999999998 sg10 F-2.6699999999999999 sg11 g20 sg13 S' heptanal' p1343 ssS'mobley_63712' p1344 (dp1345 g4 S'CN1CCCCC1' p1346 sg6 (lp1347 g19 asg9 F0.59999999999999998 sg10 F-3.8799999999999999 sg11 g20 sg13 S' 1-methylpiperidine' p1348 ssS'mobley_3060426' p1349 (dp1350 g4 S'CC(C)CCC(C)(C)C' p1351 sg6 (lp1352 g19 asg9 F0.59999999999999998 sg10 F2.9300000000000002 sg11 g20 sg13 S' 2,2,5-trimethylhexane' p1353 ssS'mobley_7360181' p1354 (dp1355 g4 S'COC(C(F)(F)F)(OC)OC' p1356 sg6 (lp1357 g19 aS'Changed IUPAC name from trimethyl orthotrifluoroacetate to 1,1,1-trifluoro-2,2,2-trimethoxyethane for better handling/standardization.' p1358 asg9 F0.20000000000000001 sg10 F-0.80000000000000004 sg11 g241 sg13 S' 1,1,1-trifluoro-2,2,2-trimethoxyethane' p1359 ssS'mobley_5282042' p1360 (dp1361 g4 S'CN(C)CCC=C1c2ccccc2CCc3c1cccc3' p1362 sg6 (lp1363 g19 asg9 F0.59999999999999998 sg10 F-7.4299999999999997 sg11 g294 sg13 S' amitriptyline' p1364 ssS'mobley_2607611' p1365 (dp1366 g4 S'CCCCCCOC(=O)C' p1367 sg6 (lp1368 g19 asg9 F0.59999999999999998 sg10 F-2.2599999999999998 sg11 g20 sg13 S' hexyl acetate' p1369 ssS'mobley_1036761' p1370 (dp1371 g4 S'C1CCC(CC1)N' p1372 sg6 (lp1373 g19 asg9 F0.59999999999999998 sg10 F-4.5899999999999999 sg11 g20 sg13 S' cyclohexanamine' p1374 ssS'mobley_4893032' p1375 (dp1376 g4 S'CCCCC#N' p1377 sg6 (lp1378 g19 asg9 F0.59999999999999998 sg10 F-3.52 sg11 g20 sg13 S' pentanenitrile' p1379 ssS'mobley_8558116' p1380 (dp1381 g4 S'CN1CCOCC1' p1382 sg6 (lp1383 g19 asg9 F0.59999999999999998 sg10 F-6.3200000000000003 sg11 g20 sg13 S' 4-methylmorpholine' p1384 ssS'mobley_5518547' p1385 (dp1386 g4 S'Cc1ccc(cc1)N' p1387 sg6 (lp1388 g19 asg9 F0.59999999999999998 sg10 F-5.5700000000000003 sg11 g20 sg13 S' 4-methylaniline' p1389 ssS'mobley_3378420' p1390 (dp1391 g4 S'CCCCCCCCCO' p1392 sg6 (lp1393 g19 asg9 F0.59999999999999998 sg10 F-3.8799999999999999 sg11 g20 sg13 S' nonan-1-ol' p1394 ssS'mobley_9794857' p1395 (dp1396 g4 S'CC(C)(C)OC' p1397 sg6 (lp1398 g19 asg9 F0.59999999999999998 sg10 F-2.21 sg11 g810 sg13 S' 2-methoxy-2-methyl-propane' p1399 ssS'mobley_6456034' p1400 (dp1401 g4 S'CC(C)COC(=O)C(C)C' p1402 sg6 (lp1403 g19 asg9 F0.59999999999999998 sg10 F-1.6899999999999999 sg11 g20 sg13 S' isobutyl 2-methylpropanoate' p1404 ssS'mobley_3573480' p1405 (dp1406 g4 S'CCCCCC(=O)C' p1407 sg6 (lp1408 g19 asg9 F0.59999999999999998 sg10 F-3.04 sg11 g20 sg13 S' heptan-2-one' p1409 ssS'mobley_676247' p1410 (dp1411 g4 S'C(F)(F)(F)F' p1412 sg6 (lp1413 g19 asg9 F0.59999999999999998 sg10 F3.1200000000000001 sg11 g20 sg13 S' tetrafluoromethane' p1414 ssS'mobley_5760563' p1415 (dp1416 g4 S'COS(=O)(=O)OC' p1417 sg6 (lp1418 g19 asg9 F0.59999999999999998 sg10 F-5.0999999999999996 sg11 S'10.1139/v78-385' p1419 sg13 S' dimethyl sulfate' p1420 ssS'mobley_8754702' p1421 (dp1422 g4 S'CCCOC=O' p1423 sg6 (lp1424 g19 asg9 F0.59999999999999998 sg10 F-2.48 sg11 g20 sg13 S' propyl formate' p1425 ssS'mobley_1424265' p1426 (dp1427 g4 S'Cc1cccc(c1)C' p1428 sg6 (lp1429 g19 asg9 F0.59999999999999998 sg10 F-0.82999999999999996 sg11 g20 sg13 S' m-xylene' p1430 ssS'mobley_3169935' p1431 (dp1432 g4 S'c1ccc(c(c1)N)Cl' p1433 sg6 (lp1434 g19 asg9 F0.59999999999999998 sg10 F-4.9100000000000001 sg11 g20 sg13 S' 2-chloroaniline' p1435 ssS'mobley_5311804' p1436 (dp1437 g4 S'c1ccc(cc1)CO' p1438 sg6 (lp1439 g19 asg9 F0.59999999999999998 sg10 F-6.6200000000000001 sg11 g20 sg13 S' phenylmethanol' p1440 ssS'mobley_6115639' p1441 (dp1442 g4 S'COP(=O)(OC)OC' p1443 sg6 (lp1444 g19 asg9 F0.10000000000000001 sg10 F-8.6999999999999993 sg11 g241 sg13 S' trimethyl phosphate' p1445 ssS'mobley_6714389' p1446 (dp1447 g4 S'CN' p1448 sg6 (lp1449 g19 asg9 F0.59999999999999998 sg10 F-4.5499999999999998 sg11 g20 sg13 S' methanamine' p1450 ssS'mobley_9015240' p1451 (dp1452 g4 S'CCCCCCCCBr' p1453 sg6 (lp1454 g19 asg9 F0.59999999999999998 sg10 F0.52000000000000002 sg11 g20 sg13 S' 1-bromooctane' p1455 ssS'mobley_1417007' p1456 (dp1457 g4 S'C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl' p1458 sg6 (lp1459 S'Renamed mobley_1417007 from captan to (3aR,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1460 asg9 F1.9299999999999999 sg10 F-9.0099999999999998 sg11 g107 sg13 S' captan' p1461 ssS'mobley_2681549' p1462 (dp1463 g4 S'c1c(cc(cc1Cl)Cl)Cl' p1464 sg6 (lp1465 g19 asg9 F0.59999999999999998 sg10 F-0.78000000000000003 sg11 g20 sg13 S' 1,3,5-trichlorobenzene' p1466 ssS'mobley_4287564' p1467 (dp1468 g4 S'Cc1ccccn1' p1469 sg6 (lp1470 g19 asg9 F0.59999999999999998 sg10 F-4.6299999999999999 sg11 g20 sg13 S' 2-methylpyridine' p1471 ssS'mobley_2043882' p1472 (dp1473 g4 S'CC(=O)C1CCCCC1' p1474 sg6 (lp1475 g19 asg9 F0.59999999999999998 sg10 F-3.8999999999999999 sg11 g20 sg13 S' 1-cyclohexylethanone' p1476 ssS'mobley_352111' p1477 (dp1478 g4 S'CC(=O)OCCOC(=O)C' p1479 sg6 (lp1480 g19 asg9 F0.59999999999999998 sg10 F-6.3399999999999999 sg11 g20 sg13 S' 2-acetoxyethyl acetate' p1481 ssS'mobley_3686115' p1482 (dp1483 g4 S'CCOC(C)OCC' p1484 sg6 (lp1485 g733 ag19 ag734 asg9 F0.20000000000000001 sg10 F-3.2799999999999998 sg11 g735 sg13 S' 1,1-diethoxyethane' p1486 ssS'mobley_8337722' p1487 (dp1488 g4 S'C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C' p1489 sg6 (lp1490 g19 asg9 F0.28000000000000003 sg10 F-3.2000000000000002 sg11 g294 sg13 S' i-menthol' p1491 ssS'mobley_7326706' p1492 (dp1493 g4 S'CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl' p1494 sg6 (lp1495 g19 asg9 F0.20999999999999999 sg10 F-5.04 sg11 g107 sg13 S' chlorpyrifos' p1496 ssS'mobley_3144334' p1497 (dp1498 g4 S'Cc1ccc(c(c1)O)C' p1499 sg6 (lp1500 g19 asg9 F0.59999999999999998 sg10 F-5.9100000000000001 sg11 g20 sg13 S' 2,5-dimethylphenol' p1501 ssS'mobley_7608462' p1502 (dp1503 g4 S'c1ccc(cc1)Cl' p1504 sg6 (lp1505 g19 asg9 F0.59999999999999998 sg10 F-1.1200000000000001 sg11 g20 sg13 S' chlorobenzene' p1506 ssS'mobley_5973402' p1507 (dp1508 g4 S'CC(C)CCO' p1509 sg6 (lp1510 g19 asg9 F0.59999999999999998 sg10 F-4.4199999999999999 sg11 g20 sg13 S' 3-methylbutan-1-ol' p1511 ssS'mobley_6353617' p1512 (dp1513 g4 S'CC(=O)c1cccnc1' p1514 sg6 (lp1515 g19 asg9 F0.59999999999999998 sg10 F-8.2599999999999998 sg11 g20 sg13 S' 1-(3-pyridyl)ethanone' p1516 ssS'mobley_2261979' p1517 (dp1518 g4 S'c1cc2cccc3c2c(c1)CC3' p1519 sg6 (lp1520 g19 asg9 F0.59999999999999998 sg10 F-3.1499999999999999 sg11 g20 sg13 S' acenaphthene' p1521 ssS'mobley_4715906' p1522 (dp1523 g4 S'C[C@@H]1CCCC[C@@H]1C' p1524 sg6 (lp1525 S'Renamed mobley_4715906 from 1,2-dimethylcyclohexane to (1R,2S)-1,2-dimethylcyclohexane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1526 asg9 F0.59999999999999998 sg10 F1.5800000000000001 sg11 g20 sg13 S' 1,2-dimethylcyclohexane' p1527 ssS'mobley_5952846' p1528 (dp1529 g4 S'C(=C(Cl)Cl)(Cl)Cl' p1530 sg6 (lp1531 g19 asg9 F0.59999999999999998 sg10 F0.10000000000000001 sg11 g20 sg13 S' 1,1,2,2-tetrachloroethylene' p1532 ssS'mobley_1903702' p1533 (dp1534 g4 S'CC[C@H](C)O' p1535 sg6 (lp1536 S'Renamed mobley_1903702 from butan-2-ol to (2S)-butan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1537 asg9 F0.59999999999999998 sg10 F-4.6200000000000001 sg11 g20 sg13 S' butan-2-ol' p1538 ssS'mobley_5220185' p1539 (dp1540 g4 S'CCc1cnccn1' p1541 sg6 (lp1542 g19 asg9 F0.59999999999999998 sg10 F-5.4500000000000002 sg11 g20 sg13 S' 2-ethylpyrazine' p1543 ssS'mobley_5510474' p1544 (dp1545 g4 S'c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2' p1546 sg6 (lp1547 g19 asg9 F0.14000000000000001 sg10 F-3.8100000000000001 sg11 g123 sg13 S' 1,2,3,4-tetrachlorodibenzo-p-dioxin' p1548 ssS'mobley_3980099' p1549 (dp1550 g4 S'c1cc(c(c(c1)Cl)Cl)Cl' p1551 sg6 (lp1552 g19 asg9 F0.59999999999999998 sg10 F-1.24 sg11 g20 sg13 S' 1,2,3-trichlorobenzene' p1553 ssS'mobley_2501588' p1554 (dp1555 g4 S'CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]' p1556 sg6 (lp1557 g19 asg9 F1.3700000000000001 sg10 F-2.4500000000000002 sg11 g107 sg13 S' profluralin' p1558 ssS'mobley_3968739' p1559 (dp1560 g4 S'COC(=O)c1ccccc1' p1561 sg6 (lp1562 g19 asg9 F0.59999999999999998 sg10 F-3.9199999999999999 sg11 g20 sg13 S' methyl benzoate' p1563 ssS'mobley_9897248' p1564 (dp1565 g4 S'CC(=CCC/C(=C\\CO)/C)C' p1566 sg6 (lp1567 g19 aS'Former IUPAC name Nerol replaced with one generated from the 3D structure, (2Z)-3,7-dimethylocta-2,6-dien-1-ol' p1568 asg9 g289 (g291 S'\x00\x00\x00\x00\x00\x00\xd0?' tRp1569 sg10 g289 (g291 S'\x1f\x85\xebQ\xb8\x1e\x13\xc0' tRp1570 sg11 g294 sg13 S' nerol' p1571 ssS'mobley_3727287' p1572 (dp1573 g4 S'C1=CC(=O)C=CC1=O' p1574 sg6 (lp1575 g8 asg9 F0.20000000000000001 sg10 F-6.5 sg11 g12 sg13 S' quinone' p1576 ssS'mobley_4924862' p1577 (dp1578 g4 S'CC(C)CCOC=O' p1579 sg6 (lp1580 g19 asg9 F0.59999999999999998 sg10 F-2.1299999999999999 sg11 g20 sg13 S' isopentyl formate' p1581 ssS'mobley_6620221' p1582 (dp1583 g4 S'CC1(Cc2cccc(c2O1)OC(=O)NC)C' p1584 sg6 (lp1585 g19 asg9 F0.29999999999999999 sg10 F-9.6099999999999994 sg11 g107 sg13 S' carbofuran' p1586 ssS'mobley_3370989' p1587 (dp1588 g4 S'CC(F)F' p1589 sg6 (lp1590 g19 asg9 F0.59999999999999998 sg10 F-0.11 sg11 g20 sg13 S' 1,1-difluoroethane' p1591 ssS'mobley_6232400' p1592 (dp1593 g4 S'c1cc(cnc1)C=O' p1594 sg6 (lp1595 g19 asg9 F0.59999999999999998 sg10 F-7.0999999999999996 sg11 g20 sg13 S' pyridine-3-carbaldehyde' p1596 ssS'mobley_5056289' p1597 (dp1598 g4 S'C[C@H]1CCCO1' p1599 sg6 (lp1600 S'Renamed mobley_5056289 from 2-methyltetrahydrofuran to (2S)-2-methyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1601 asg9 F0.59999999999999998 sg10 F-3.2999999999999998 sg11 g20 sg13 S' 2-methyltetrahydrofuran' p1602 ssS'mobley_6358463' p1603 (dp1604 g4 S'c1ccc(c(c1)C(F)(F)F)C(F)(F)F' p1605 sg6 (lp1606 g19 asg9 F0.59999999999999998 sg10 F1.0700000000000001 sg11 g20 sg13 S' 1,2-bis(trifluoromethyl)benzene' p1607 ssS'mobley_1261349' p1608 (dp1609 g4 S'CC(C)(C)C' p1610 sg6 (lp1611 g19 asg9 F0.59999999999999998 sg10 F2.5099999999999998 sg11 g20 sg13 S' neopentane' p1612 ssS'mobley_1363784' p1613 (dp1614 g4 S'Cc1cc(cnc1)C' p1615 sg6 (lp1616 g19 asg9 F0.59999999999999998 sg10 F-4.8399999999999999 sg11 g20 sg13 S' 3,5-dimethylpyridine' p1617 ssS'mobley_628086' p1618 (dp1619 g4 S'C[C@@H](C(F)(F)F)O' p1620 sg6 (lp1621 S'Renamed mobley_628086 from 1,1,1-trifluoropropan-2-ol to (2S)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1622 asg9 F0.59999999999999998 sg10 F-4.1600000000000001 sg11 g20 sg13 S' 1,1,1-trifluoropropan-2-ol' p1623 ssS'mobley_7599023' p1624 (dp1625 g4 S'c1ccc(cc1)Br' p1626 sg6 (lp1627 g19 asg9 F0.59999999999999998 sg10 F-1.46 sg11 g20 sg13 S' bromobenzene' p1628 ssS'mobley_7039935' p1629 (dp1630 g4 S'c1ccc2c(c1)cccc2O' p1631 sg6 (lp1632 g19 asg9 F0.59999999999999998 sg10 F-7.6699999999999999 sg11 g20 sg13 S' naphthalen-1-ol' p1633 ssS'mobley_1662128' p1634 (dp1635 g4 S'CCC=C' p1636 sg6 (lp1637 g19 asg9 F0.59999999999999998 sg10 F1.3799999999999999 sg11 g20 sg13 S' but-1-ene' p1638 ssS'mobley_9510785' p1639 (dp1640 g4 S'c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl' p1641 sg6 (lp1642 g19 asg9 F1 sg10 F-3.48 sg11 g123 sg13 S' 2,3,4,5-tetrachlorobiphenyl' p1643 ssS'mobley_4465023' p1644 (dp1645 g4 S'C(=C\\Cl)\\Cl' p1646 sg6 (lp1647 S'Renamed mobley_4465023 from (Z)-1,2-dichloroethylene to (Z)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1648 asg9 F0.59999999999999998 sg10 F-1.1699999999999999 sg11 g20 sg13 S' (Z)-1,2-dichloroethylene' p1649 ssS'mobley_4364398' p1650 (dp1651 g4 S'CI' p1652 sg6 (lp1653 g19 asg9 F0.59999999999999998 sg10 F-0.89000000000000001 sg11 g20 sg13 S' iodomethane' p1654 ssS'mobley_6917738' p1655 (dp1656 g4 S'COCCN' p1657 sg6 (lp1658 g19 asg9 F0.59999999999999998 sg10 F-6.5499999999999998 sg11 g20 sg13 S' 2-methoxyethanamine' p1659 ssS'mobley_7943327' p1660 (dp1661 g4 S'CCC(=O)OCC' p1662 sg6 (lp1663 g19 asg9 F0.59999999999999998 sg10 F-2.6800000000000002 sg11 g20 sg13 S' ethyl propanoate' p1664 ssS'mobley_8118832' p1665 (dp1666 g4 S'C=CCO' p1667 sg6 (lp1668 g19 asg9 F0.59999999999999998 sg10 F-5.0300000000000002 sg11 g20 sg13 S' prop-2-en-1-ol' p1669 ssS'mobley_5076071' p1670 (dp1671 g4 S'CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]' p1672 sg6 (lp1673 g19 aS'Changed IUPAC name from dinitramine to 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine for better handling/standardization.' p1674 asg9 F1.9299999999999999 sg10 F-5.6600000000000001 sg11 g107 sg13 S' dinitramine' p1675 ssS'mobley_20524' p1676 (dp1677 g4 S'c1ccc(cc1)O' p1678 sg6 (lp1679 g8 asg9 F0.20000000000000001 sg10 F-6.5999999999999996 sg11 g12 sg13 S' phenol' p1680 ssS'mobley_7378987' p1681 (dp1682 g4 S'Cn1cnc2c1c(=O)n(c(=O)n2C)C' p1683 sg6 (lp1684 g19 asg9 F0.73999999999999999 sg10 F-12.640000000000001 sg11 g241 sg13 S' caffeine' p1685 ssS'mobley_7227357' p1686 (dp1687 g4 S'CCC(CC)O' p1688 sg6 (lp1689 g19 asg9 F0.59999999999999998 sg10 F-4.3499999999999996 sg11 g20 sg13 S' pentan-3-ol' p1690 ssS'mobley_9139060' p1691 (dp1692 g4 S'CC1CCC(CC1)C' p1693 sg6 (lp1694 g19 asg9 F0.59999999999999998 sg10 F2.1099999999999999 sg11 g20 sg13 S' 1,4-dimethylcyclohexane' p1695 ssS'mobley_2996632' p1696 (dp1697 g4 S'C(Cl)(Cl)Cl' p1698 sg6 (lp1699 g19 asg9 F0.59999999999999998 sg10 F-1.0800000000000001 sg11 g20 sg13 S' chloroform' p1700 ssS'mobley_9073553' p1701 (dp1702 g4 S'CSC' p1703 sg6 (lp1704 g19 asg9 F0.59999999999999998 sg10 F-1.6100000000000001 sg11 g20 sg13 S' methylsulfanylmethane' p1705 ssS'mobley_397645' p1706 (dp1707 g4 S'CCOC(=O)c1ccccc1' p1708 sg6 (lp1709 g19 asg9 F0.59999999999999998 sg10 F-3.6400000000000001 sg11 g20 sg13 S' ethyl benzoate' p1710 ssS'mobley_2518989' p1711 (dp1712 g4 S'CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O' p1713 sg6 (lp1714 S'Renamed mobley_2518989 from 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione to 2-[(1S)-2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl]isoindoline-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1715 asg9 F1.9299999999999999 sg10 F-5.7400000000000002 sg11 g107 sg13 S' dialifor' p1716 ssS'mobley_3047364' p1717 (dp1718 g4 S'CCNc1nc(nc(n1)SC)NC(C)C' p1719 sg6 (lp1720 g19 aS'Changed IUPAC name from ametryn to 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine for better handling/standardization.' p1721 asg9 F0.45000000000000001 sg10 F-7.6500000000000004 sg11 g107 sg13 S' ametryne' p1722 ssS'mobley_5857' p1723 (dp1724 g4 S'c1ccc2c(c1)cccn2' p1725 sg6 (lp1726 g19 asg9 F0.59999999999999998 sg10 F-5.7199999999999998 sg11 g20 sg13 S' quinoline' p1727 ssS'mobley_197466' p1728 (dp1729 g4 S'CC(=O)C1CC1' p1730 sg6 (lp1731 g19 asg9 F0.59999999999999998 sg10 F-4.6100000000000003 sg11 g20 sg13 S' 1-cyclopropylethanone' p1732 ssS'mobley_2068538' p1733 (dp1734 g4 S'CCC' p1735 sg6 (lp1736 g8 asg9 F0.20000000000000001 sg10 F2 sg11 g12 sg13 S' propane' p1737 ssS'mobley_967099' p1738 (dp1739 g4 S'CC(C)[N+](=O)[O-]' p1740 sg6 (lp1741 g19 asg9 F0.59999999999999998 sg10 F-3.1299999999999999 sg11 g20 sg13 S' 2-nitropropane' p1742 ssS'mobley_1792062' p1743 (dp1744 g4 S'C(CBr)Br' p1745 sg6 (lp1746 g19 asg9 F0.59999999999999998 sg10 F-2.3300000000000001 sg11 g20 sg13 S' 1,2-dibromoethane' p1747 ssS'mobley_7203421' p1748 (dp1749 g4 S'CCCCCC(=O)N' p1750 sg6 (lp1751 g19 asg9 F0.59999999999999998 sg10 F-9.3100000000000005 sg11 g20 sg13 S' hexanamide' p1752 ssS'mobley_7912193' p1753 (dp1754 g4 S'CCCCOC(=O)c1ccc(cc1)O' p1755 sg6 (lp1756 g19 asg9 F0.27000000000000002 sg10 F-8.7200000000000006 sg11 g241 sg13 S' butyl paraben' p1757 ssS'mobley_7200804' p1758 (dp1759 g4 S'c1ccc(c(c1)O)F' p1760 sg6 (lp1761 g19 asg9 F0.59999999999999998 sg10 F-5.29 sg11 g20 sg13 S' 2-fluorophenol' p1762 ssS'mobley_5094777' p1763 (dp1764 g4 S'c1ccc2c(c1)CCC2' p1765 sg6 (lp1766 g19 asg9 F0.59999999999999998 sg10 F-1.46 sg11 g20 sg13 S' indane' p1767 ssS'mobley_4561957' p1768 (dp1769 g4 S'CC(C)C(C)C' p1770 sg6 (lp1771 g19 asg9 F0.59999999999999998 sg10 F2.3399999999999999 sg11 g20 sg13 S' 2,3-dimethylbutane' p1772 ssS'mobley_5852491' p1773 (dp1774 g4 S'CC1CCCC1' p1775 sg6 (lp1776 g19 asg9 F0.59999999999999998 sg10 F1.5900000000000001 sg11 g20 sg13 S' methylcyclopentane' p1777 ssS'mobley_1987439' p1778 (dp1779 g4 S'Cc1cc(cc(c1)C)C' p1780 sg6 (lp1781 g19 asg9 F0.59999999999999998 sg10 F-0.90000000000000002 sg11 g20 sg13 S' mesitylene' p1782 ssS'mobley_8492526' p1783 (dp1784 g4 S'CCCCC=O' p1785 sg6 (lp1786 g19 asg9 F0.59999999999999998 sg10 F-3.0299999999999998 sg11 g20 sg13 S' pentanal' p1787 ssS'mobley_4494568' p1788 (dp1789 g4 S'Cc1ccc(cc1)Br' p1790 sg6 (lp1791 g19 asg9 F0.59999999999999998 sg10 F-1.3899999999999999 sg11 g20 sg13 S' 1-bromo-4-methyl-benzene' p1792 ssS'mobley_7869158' p1793 (dp1794 g4 S'CC[C@H](C)O[N+](=O)[O-]' p1795 sg6 (lp1796 g19 aS'Changed IUPAC name from 2-butyl nitrate to [(2S)-butan-2-yl] nitrate for better handling/standardization.' p1797 asg9 F0.10000000000000001 sg10 F-1.8200000000000001 sg11 g107 sg13 S' [(2S)-butan-2-yl] nitrate' p1798 ssS'mobley_7893124' p1799 (dp1800 g4 S'CC(C)(C)c1ccccc1' p1801 sg6 (lp1802 g19 asg9 F0.59999999999999998 sg10 F-0.44 sg11 g20 sg13 S' tert-butylbenzene' p1803 ssS'mobley_5880265' p1804 (dp1805 g4 S'CCCCOCCO' p1806 sg6 (lp1807 g19 asg9 F0.59999999999999998 sg10 F-6.25 sg11 g20 sg13 S' 2-butoxyethanol' p1808 ssS'mobley_8691603' p1809 (dp1810 g4 S'Cc1cccc(c1)O' p1811 sg6 (lp1812 g19 asg9 F0.59999999999999998 sg10 F-5.4900000000000002 sg11 g20 sg13 S' m-cresol' p1813 ssS'mobley_2693089' p1814 (dp1815 g4 S'CC(C)Cc1cnccn1' p1816 sg6 (lp1817 g19 asg9 F0.59999999999999998 sg10 F-5.04 sg11 g20 sg13 S' 2-isobutylpyrazine' p1818 ssS'mobley_8525830' p1819 (dp1820 g4 S'CCCCCI' p1821 sg6 (lp1822 g19 asg9 F0.59999999999999998 sg10 F-0.14000000000000001 sg11 g20 sg13 S' 1-iodopentane' p1823 ssS'mobley_6239320' p1824 (dp1825 g4 S'c1(=O)[nH]c(=O)[nH]c(=O)[nH]1' p1826 sg6 (lp1827 g19 asg9 F0.27000000000000002 sg10 F-18.059999999999999 sg11 g241 sg13 S' cyanuric acid' p1828 ssS'mobley_4506634' p1829 (dp1830 g4 S'[C@@H](C(F)(F)F)(Cl)Br' p1831 sg6 (lp1832 S'Renamed mobley_4506634 from 2-bromo-2-chloro-1,1,1-trifluoro-ethane to (2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1833 asg9 F0.59999999999999998 sg10 F-0.11 sg11 g20 sg13 S' 2-bromo-2-chloro-1,1,1-trifluoro-ethane' p1834 ssS'mobley_6430250' p1835 (dp1836 g4 S'CCCc1ccccc1' p1837 sg6 (lp1838 g19 asg9 F0.59999999999999998 sg10 F-0.53000000000000003 sg11 g20 sg13 S' propylbenzene' p1839 ssS'mobley_8685905' p1840 (dp1841 g4 S'[C@@H](C(F)(F)F)(F)Br' p1842 sg6 (lp1843 S'Renamed mobley_8685905 from 2-bromo-1,1,1,2-tetrafluoro-ethane to (2R)-2-bromo-1,1,1,2-tetrafluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1844 asg9 F0.59999999999999998 sg10 F0.5 sg11 g20 sg13 S' teflurane' p1845 ssS'mobley_2451097' p1846 (dp1847 g4 S'c1ccc(cc1)C#N' p1848 sg6 (lp1849 g19 asg9 F0.59999999999999998 sg10 F-4.0999999999999996 sg11 S'10.1039/P29940001777' p1850 sg13 S' benzonitrile' p1851 ssS'mobley_6102880' p1852 (dp1853 g4 S'c1ccc(cc1)Oc2ccccc2' p1854 sg6 (lp1855 g19 asg9 g289 (g291 S'\x14\xaeG\xe1z\x14\xe6?' tRp1856 sg10 g289 (g291 S'\xf6(\\\x8f\xc2\xf5\x06\xc0' tRp1857 sg11 g294 sg13 S' diphenyl ether' p1858 ssS'mobley_337666' p1859 (dp1860 g4 S'c1c(c(=O)[nH]c(=O)[nH]1)F' p1861 sg6 (lp1862 g19 aS'Changed IUPAC name from 5-flurouracil to 5-fluorouracil for better handling/standardization.' p1863 asg9 F0.88 sg10 F-16.920000000000002 sg11 g241 sg13 S' 5-fluorouracil' p1864 ssS'mobley_1893937' p1865 (dp1866 g4 S'CCCCCCCl' p1867 sg6 (lp1868 g19 asg9 F0.59999999999999998 sg10 F0 sg11 g20 sg13 S' 1-chlorohexane' p1869 ssS'mobley_1827204' p1870 (dp1871 g4 S'CCCCCC=O' p1872 sg6 (lp1873 g19 asg9 F0.59999999999999998 sg10 F-2.8100000000000001 sg11 g20 sg13 S' hexanal' p1874 ssS'mobley_2913224' p1875 (dp1876 g4 S'CC(=O)Oc1ccccc1C(=O)O' p1877 sg6 (lp1878 g19 asg9 F0.17999999999999999 sg10 F-9.9399999999999995 sg11 g241 sg13 S' acetylsalicylic acid' p1879 ssS'mobley_5561855' p1880 (dp1881 g4 S'c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl' p1882 sg6 (lp1883 g19 asg9 F0.10000000000000001 sg10 F-1.96 sg11 g123 sg13 S" 2,2',4,6,6'-pentachlorobiphenyl" p1884 ssS'mobley_1592519' p1885 (dp1886 g4 S'CCCCCC(=O)OCC' p1887 sg6 (lp1888 g19 asg9 F0.59999999999999998 sg10 F-2.23 sg11 g20 sg13 S' ethyl hexanoate' p1889 ssS'mobley_2517158' p1890 (dp1891 g4 S'CCCCCCCBr' p1892 sg6 (lp1893 g19 asg9 F0.59999999999999998 sg10 F0.34000000000000002 sg11 g20 sg13 S' 1-bromoheptane' p1894 ssS'mobley_6250025' p1895 (dp1896 g4 S'CCCCCCI' p1897 sg6 (lp1898 g19 asg9 F0.59999999999999998 sg10 F0.080000000000000002 sg11 g20 sg13 S' 1-iodohexane' p1899 ssS'mobley_8789864' p1900 (dp1901 g4 S'COC(CC#N)(OC)OC' p1902 sg6 (lp1903 g19 asg9 F0.59999999999999998 sg10 F-6.4000000000000004 sg11 g26 sg13 S' 3,3,3-trimethoxypropanenitrile' p1904 ssS'mobley_3325209' p1905 (dp1906 g4 S'COC(c1ccccc1)(OC)OC' p1907 sg6 (lp1908 g19 asg9 F0.59999999999999998 sg10 F-4.04 sg11 g26 sg13 S' trimethoxymethylbenzene' p1909 ssS'mobley_1875719' p1910 (dp1911 g4 S'CCC(=O)CC' p1912 sg6 (lp1913 g8 asg9 F0.20000000000000001 sg10 F-3.4100000000000001 sg11 g12 sg13 S' pentan-3-one' p1914 ssS'mobley_9112978' p1915 (dp1916 g4 S'CC/C=C\\C' p1917 sg6 (lp1918 S'Renamed mobley_9112978 from pent-2-ene to (Z)-pent-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p1919 asg9 F0.59999999999999998 sg10 F1.3100000000000001 sg11 g20 sg13 S' pent-2-ene' p1920 ssS'mobley_5692472' p1921 (dp1922 g4 S'CNC' p1923 sg6 (lp1924 g19 asg9 F0.59999999999999998 sg10 F-4.29 sg11 g20 sg13 S' N-methylmethanamine' p1925 ssS'mobley_2972345' p1926 (dp1927 g4 S'c1ccc2c(c1)Cc3ccccc3C2' p1928 sg6 (lp1929 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp1930 sg10 g289 (g291 S'=\n\xd7\xa3p=\x0e\xc0' tRp1931 sg11 g294 sg13 S' 9,10-dihydroanthracene' p1932 ssS'mobley_3976574' p1933 (dp1934 g4 S'c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2' p1935 sg6 (lp1936 g19 asg9 F1 sg10 F-4.1500000000000004 sg11 g123 sg13 S' 1,2,3,4,7-pentachlorodibenzo-p-dioxin' p1937 ssS'mobley_8966374' p1938 (dp1939 g4 S'Cc1cnccn1' p1940 sg6 (lp1941 g19 asg9 F0.59999999999999998 sg10 F-5.5099999999999998 sg11 g20 sg13 S' 2-methylpyrazine' p1942 ssS'mobley_5732611' p1943 (dp1944 g4 S'Cc1c[nH]cn1' p1945 sg6 (lp1946 g19 asg9 F0.59999999999999998 sg10 F-10.27 sg11 S'10.1021/bi00507a030' p1947 sg13 S' 4-methyl-1H-imidazole' p1948 ssS'mobley_7298388' p1949 (dp1950 g4 S'Cc1cccc(c1)[N+](=O)[O-]' p1951 sg6 (lp1952 g19 asg9 F0.59999999999999998 sg10 F-3.4500000000000002 sg11 g20 sg13 S' 1-methyl-3-nitro-benzene' p1953 ssS'mobley_3269819' p1954 (dp1955 g4 S'c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl' p1956 sg6 (lp1957 g19 asg9 F0.10000000000000001 sg10 F-3.1699999999999999 sg11 g123 sg13 S" 2,3,4,5,3',4',5'-heptachlorobiphenyl" p1958 ssS'mobley_3802803' p1959 (dp1960 g4 S'CCCCCCO[N+](=O)[O-]' p1961 sg6 (lp1962 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp1963 sg10 g289 (g291 S'\x8f\xc2\xf5(\\\x8f\xfa\xbf' tRp1964 sg11 g294 sg13 S' hexyl nitrate' p1965 ssS'mobley_7497999' p1966 (dp1967 g4 S'CC(=O)c1ccccc1' p1968 sg6 (lp1969 g19 asg9 F0.59999999999999998 sg10 F-4.5800000000000001 sg11 g20 sg13 S' 1-phenylethanone' p1970 ssS'mobley_8208692' p1971 (dp1972 g4 S'c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl' p1973 sg6 (lp1974 g19 asg9 F0.25 sg10 F-4.6100000000000003 sg11 g123 sg13 S" 2,2',3,3',4,4',5,6'-octachloro-biphenyl" p1975 ssS'mobley_1199854' p1976 (dp1977 g4 S'CCCI' p1978 sg6 (lp1979 g19 asg9 F0.59999999999999998 sg10 F-0.53000000000000003 sg11 g20 sg13 S' 1-iodopropane' p1980 ssS'mobley_3867265' p1981 (dp1982 g4 S'CC(=O)C' p1983 sg6 (lp1984 g19 asg9 F0.59999999999999998 sg10 F-3.7999999999999998 sg11 g20 sg13 S' acetone' p1985 ssS'mobley_5072416' p1986 (dp1987 g4 S'COc1ccccc1N' p1988 sg6 (lp1989 g19 asg9 F0.59999999999999998 sg10 F-6.1200000000000001 sg11 g20 sg13 S' 2-methoxyaniline' p1990 ssS'mobley_2489709' p1991 (dp1992 g4 S'c1ccc(c(c1)Cl)Cl' p1993 sg6 (lp1994 g19 asg9 F0.59999999999999998 sg10 F-1.3600000000000001 sg11 g20 sg13 S' 1,2-dichlorobenzene' p1995 ssS'mobley_2481002' p1996 (dp1997 g4 S'C([N+](=O)[O-])(Cl)(Cl)Cl' p1998 sg6 (lp1999 g19 aS'Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization.' p2000 asg9 F0.10000000000000001 sg10 F-1.45 sg11 g107 sg13 S' trichloro(nitro)methane' p2001 ssS'mobley_1034539' p2002 (dp2003 g4 S'c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl' p2004 sg6 (lp2005 g19 asg9 F0.10000000000000001 sg10 F-3.04 sg11 g123 sg13 S" 2,3,3',4,4',5-hexachlorobiphenyl" p2006 ssS'mobley_9460824' p2007 (dp2008 g4 S'CCOP(=S)(OCC)SCSCC' p2009 sg6 (lp2010 g19 aS'Changed IUPAC name from phorate to diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane for better handling/standardization.' p2011 asg9 F0.10000000000000001 sg10 F-4.3700000000000001 sg11 g107 sg13 S' phorate' p2012 ssS'mobley_8882696' p2013 (dp2014 g4 S'C1CCOC1' p2015 sg6 (lp2016 g19 asg9 F0.59999999999999998 sg10 F-3.4700000000000002 sg11 g20 sg13 S' tetrahydrofuran' p2017 ssS'mobley_8916409' p2018 (dp2019 g4 S'CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC' p2020 sg6 (lp2021 g19 aS'Changed IUPAC name from malathion to diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate for better handling/standardization.' p2022 asg9 F0.20999999999999999 sg10 F-8.1500000000000004 sg11 g107 sg13 S' butanedioic acid' p2023 ssS'mobley_1770205' p2024 (dp2025 g4 S'COP(=S)(OC)SCn1c(=O)c2ccccc2nn1' p2026 sg6 (lp2027 g19 aS'Changed IUPAC name from azinphosmethyl to 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one for better handling/standardization.' p2028 asg9 F1.3700000000000001 sg10 F-10.029999999999999 sg11 g107 sg13 S' azinphos-methyl' p2029 ssS'mobley_3982371' p2030 (dp2031 g4 S'CC(=O)OC' p2032 sg6 (lp2033 g19 asg9 F0.59999999999999998 sg10 F-3.1299999999999999 sg11 g20 sg13 S' methyl acetate' p2034 ssS'mobley_2659552' p2035 (dp2036 g4 S'Cc1ccc(cc1)C(=O)N(C)C' p2037 sg6 (lp2038 g733 ag19 ag734 asg9 F0.20000000000000001 sg10 F-9.7599999999999998 sg11 g735 sg13 S' N,N-4-trimethylbenzamide' p2039 ssS'mobley_2422586' p2040 (dp2041 g4 S'CCCOC' p2042 sg6 (lp2043 g19 asg9 F0.59999999999999998 sg10 F-1.6599999999999999 sg11 g20 sg13 S' 1-methoxypropane' p2044 ssS'mobley_2725215' p2045 (dp2046 g4 S'CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]' p2047 sg6 (lp2048 g19 asg9 F1.9299999999999999 sg10 F-7.9800000000000004 sg11 g107 sg13 S' nitralin' p2049 ssS'mobley_9571888' p2050 (dp2051 g4 S'C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl' p2052 sg6 (lp2053 g19 asg9 F0.26000000000000001 sg10 F-4.2300000000000004 sg11 g107 sg13 S' endosulfan alpha' p2054 ssS'mobley_3777264' p2055 (dp2056 g4 S'c1cc(cc(c1)[N+](=O)[O-])N' p2057 sg6 (lp2058 g19 asg9 F0.59999999999999998 sg10 F-8.8399999999999999 sg11 g20 sg13 S' 3-nitroaniline' p2059 ssS'mobley_6006813' p2060 (dp2061 g4 S'CCCC[N+](=O)[O-]' p2062 sg6 (lp2063 g19 asg9 F0.59999999999999998 sg10 F-3.0899999999999999 sg11 g20 sg13 S' 1-nitrobutane' p2064 ssS'mobley_1636752' p2065 (dp2066 g4 S'CO' p2067 sg6 (lp2068 g19 asg9 F0.59999999999999998 sg10 F-5.0999999999999996 sg11 g20 sg13 S' methanol' p2069 ssS'mobley_3525176' p2070 (dp2071 g4 S'CCCCCc1ccccc1' p2072 sg6 (lp2073 g19 asg9 F0.59999999999999998 sg10 F-0.23000000000000001 sg11 g20 sg13 S' pentylbenzene' p2074 ssS'mobley_1905088' p2075 (dp2076 g4 S'c1ccc(cc1)CBr' p2077 sg6 (lp2078 g733 ag19 ag734 asg9 F0.20000000000000001 sg10 F-2.3799999999999999 sg11 g735 sg13 S' benzyl bromide' p2079 ssS'mobley_637522' p2080 (dp2081 g4 S'c1ccc2cc3ccccc3cc2c1' p2082 sg6 (lp2083 g19 asg9 F0.59999999999999998 sg10 F-3.9500000000000002 sg11 g20 sg13 S' anthracene' p2084 ssS'mobley_1615431' p2085 (dp2086 g4 S'CC(C)OC(C)C' p2087 sg6 (lp2088 g19 asg9 F0.59999999999999998 sg10 F-0.53000000000000003 sg11 g20 sg13 S' 2-isopropoxypropane' p2089 ssS'mobley_9281946' p2090 (dp2091 g4 S'CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]' p2092 sg6 (lp2093 g19 aS'Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization.' p2094 asg9 F0.10000000000000001 sg10 F-6.7400000000000002 sg11 g107 sg13 S' parathion' p2095 ssS'mobley_1469079' p2096 (dp2097 g4 S'c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl' p2098 sg6 (lp2099 g19 asg9 F1 sg10 F-3.5600000000000001 sg11 g123 sg13 S' 2,3-dichlorodibenzo-p-dioxin' p2100 ssS'mobley_4603202' p2101 (dp2102 g4 S'C(CCl)OCCCl' p2103 sg6 (lp2104 g733 ag19 aS'Changed IUPAC name from bis-2-chloroethyl ether to 1-chloro-2-(2-chloroethoxy)ethane for better handling/standardization.' p2105 ag734 asg9 F0.20000000000000001 sg10 F-4.2300000000000004 sg11 g735 sg13 S" 2,2'-dichlorodiethyl ether" p2106 ssS'mobley_2341732' p2107 (dp2108 g4 S'CCCCC(=O)OC' p2109 sg6 (lp2110 g19 asg9 F0.59999999999999998 sg10 F-2.5600000000000001 sg11 g20 sg13 S' methyl pentanoate' p2111 ssS'mobley_6981465' p2112 (dp2113 g4 S'CC(C)OC(=O)C' p2114 sg6 (lp2115 g19 asg9 F0.59999999999999998 sg10 F-2.6400000000000001 sg11 g20 sg13 S' isopropyl acetate' p2116 ssS'mobley_1527293' p2117 (dp2118 g4 S'C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O' p2119 sg6 (lp2120 S'Renamed mobley_1527293 from flurbiprofen to (2S)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p2121 asg9 F0.16 sg10 F-8.4199999999999999 sg11 g241 sg13 S' flurbiprofen' p2122 ssS'mobley_2328633' p2123 (dp2124 g4 S'CCCCCC1CCCC1' p2125 sg6 (lp2126 g19 asg9 F0.59999999999999998 sg10 F2.5499999999999998 sg11 g20 sg13 S' pentylcyclopentane' p2127 ssS'mobley_3259411' p2128 (dp2129 g4 S'C(C(CO)O)O' p2130 sg6 (lp2131 g19 asg9 F1 sg10 F-13.43 sg11 g241 sg13 S' glycerol' p2132 ssS'mobley_5393242' p2133 (dp2134 g4 S'CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C' p2135 sg6 (lp2136 g19 asg9 F0.13 sg10 F-6.4800000000000004 sg11 g107 sg13 S' diazinon' p2137 ssS'mobley_9624458' p2138 (dp2139 g4 S'C(CCl)CCl' p2140 sg6 (lp2141 g19 asg9 F0.59999999999999998 sg10 F-1.8899999999999999 sg11 g20 sg13 S' 1,3-dichloropropane' p2142 ssS'mobley_2316618' p2143 (dp2144 g4 S'c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO' p2145 sg6 (lp2146 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xf1?' tRp2147 sg10 g289 (g291 S'\xecQ\xb8\x1e\x85k,\xc0' tRp2148 sg11 g294 sg13 S' 9,10-anthracenedione' p2149 ssS'mobley_349850' p2150 (dp2151 g4 S'Cc1ccc(cc1)C(=O)C' p2152 sg6 (lp2153 g19 asg9 F0.59999999999999998 sg10 F-4.7000000000000002 sg11 g20 sg13 S' 1-(p-tolyl)ethanone' p2154 ssS'mobley_186894' p2155 (dp2156 g4 S'CCCS' p2157 sg6 (lp2158 g8 asg9 F0.20000000000000001 sg10 F-1.1000000000000001 sg11 g12 sg13 S' propanethiol' p2159 ssS'mobley_7463408' p2160 (dp2161 g4 S'CCC(=O)Nc1ccc(c(c1)Cl)Cl' p2162 sg6 (lp2163 g19 aS'Changed IUPAC name from propanil to N-(3,4-dichlorophenyl)propanimidic acid for better handling/standardization.' p2164 asg9 F1.9299999999999999 sg10 F-7.7800000000000002 sg11 g107 sg13 S' propanil' p2165 ssS'mobley_4609460' p2166 (dp2167 g4 S'CCOC(=O)c1ccc(cc1)O' p2168 sg6 (lp2169 g19 asg9 F0.29999999999999999 sg10 F-9.1999999999999993 sg11 g241 sg13 S' ethyl paraben' p2170 ssS'mobley_2049967' p2171 (dp2172 g4 S'CCSC' p2173 sg6 (lp2174 g8 aS'Changed IUPAC name from ethylmethylsulfide to methylsulfanylethane for better handling/standardization.' p2175 asg9 F0.20000000000000001 sg10 F-1.5 sg11 g12 sg13 S' methylsulfanylethane' p2176 ssS'mobley_4759887' p2177 (dp2178 g4 S'CCCCCCCI' p2179 sg6 (lp2180 g19 asg9 F0.59999999999999998 sg10 F0.27000000000000002 sg11 g20 sg13 S' 1-iodoheptane' p2181 ssS'mobley_4395315' p2182 (dp2183 g4 S'Cc1cc(ccc1Cl)O' p2184 sg6 (lp2185 g19 asg9 F0.59999999999999998 sg10 F-6.79 sg11 g20 sg13 S' 4-chloro-3-methyl-phenol' p2186 ssS'mobley_2850833' p2187 (dp2188 g4 S'c1ccc(c(c1)C=O)O' p2189 sg6 (lp2190 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp2191 sg10 g289 (g291 S'\xb8\x1e\x85\xebQ\xb8\x12\xc0' tRp2192 sg11 g294 sg13 S' 2-hydroxybenzaldehyde' p2193 ssS'mobley_511661' p2194 (dp2195 g4 S'C=CC=C' p2196 sg6 (lp2197 g8 asg9 F0.20000000000000001 sg10 F0.56000000000000005 sg11 S'10.1021/jo00891a006' p2198 sg13 S' butadiene' p2199 ssS'mobley_4463913' p2200 (dp2201 g4 S'CC(OC(=O)C)OC(=O)C' p2202 sg6 (lp2203 g19 asg9 F0.59999999999999998 sg10 F-4.9699999999999998 sg11 g810 sg13 S' 1-acetoxyethyl acetate' p2204 ssS'mobley_6632459' p2205 (dp2206 g4 S'CCC=O' p2207 sg6 (lp2208 g19 asg9 F0.59999999999999998 sg10 F-3.4300000000000002 sg11 g20 sg13 S' propanal' p2209 ssS'mobley_2183616' p2210 (dp2211 g4 S'CC[C@H](C)c1ccccc1' p2212 sg6 (lp2213 S'Renamed mobley_2183616 from sec-butylbenzene to [(1S)-1-methylpropyl]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p2214 asg9 F0.59999999999999998 sg10 F-0.45000000000000001 sg11 g20 sg13 S' sec-butylbenzene' p2215 ssS'mobley_6416775' p2216 (dp2217 g4 S'CCCC1CCCC1' p2218 sg6 (lp2219 g19 asg9 F0.59999999999999998 sg10 F2.1299999999999999 sg11 g20 sg13 S' propylcyclopentane' p2220 ssS'mobley_902954' p2221 (dp2222 g4 S'CCCCO[N+](=O)[O-]' p2223 sg6 (lp2224 g19 asg9 F0.10000000000000001 sg10 F-2.0899999999999999 sg11 g107 sg13 S' butyl nitrate' p2225 ssS'mobley_2523689' p2226 (dp2227 g4 S'c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl' p2228 sg6 (lp2229 g19 aS'Changed IUPAC name from pyrazon to 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one for better handling/standardization.' p2230 asg9 F1.9299999999999999 sg10 F-16.43 sg11 g107 sg13 S' pyrazon' p2231 ssS'mobley_3969312' p2232 (dp2233 g4 S'c1ccc(cc1)C=O' p2234 sg6 (lp2235 g19 asg9 F0.59999999999999998 sg10 F-4.0199999999999996 sg11 g20 sg13 S' benzaldehyde' p2236 ssS'mobley_6248915' p2237 (dp2238 g4 S'CCCCCCCCN' p2239 sg6 (lp2240 g19 asg9 F0.59999999999999998 sg10 F-3.6499999999999999 sg11 g20 sg13 S' octan-1-amine' p2241 ssS'mobley_1881249' p2242 (dp2243 g4 S'CCCC(=O)C' p2244 sg6 (lp2245 g19 asg9 F0.59999999999999998 sg10 F-3.52 sg11 g20 sg13 S' pentan-2-one' p2246 ssS'mobley_8449031' p2247 (dp2248 g4 S'CCN(CC)CC' p2249 sg6 (lp2250 g19 asg9 F0.59999999999999998 sg10 F-3.2200000000000002 sg11 g20 sg13 S' N,N-diethylethanamine' p2251 ssS'mobley_5467162' p2252 (dp2253 g4 S'CC(C)(C)c1ccc(cc1)O' p2254 sg6 (lp2255 g19 asg9 F0.59999999999999998 sg10 F-5.9100000000000001 sg11 g20 sg13 S' 4-tert-butylphenol' p2256 ssS'mobley_6522117' p2257 (dp2258 g4 S'CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl' p2259 sg6 (lp2260 S'Renamed mobley_6522117 from 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate to [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p2261 asg9 F1.3700000000000001 sg10 F-7.0700000000000003 sg11 g107 sg13 S' Chlorfenvinphos' p2262 ssS'mobley_7977115' p2263 (dp2264 g4 S'CCC[C@H](CC)O' p2265 sg6 (lp2266 S'Renamed mobley_7977115 from hexan-3-ol to (3S)-hexan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p2267 asg9 F0.59999999999999998 sg10 F-4.0599999999999996 sg11 g20 sg13 S' hexan-3-ol' p2268 ssS'mobley_8809274' p2269 (dp2270 g4 S'c1ccc(cc1)C(F)(F)F' p2271 sg6 (lp2272 g19 asg9 F0.59999999999999998 sg10 F-0.25 sg11 S'10.1039/P29940001777' p2273 sg13 S' trifluoromethylbenzene' p2274 ssS'mobley_5063386' p2275 (dp2276 g4 S'c1ccc(c(c1)[N+](=O)[O-])O' p2277 sg6 (lp2278 g19 asg9 F0.59999999999999998 sg10 F-4.5800000000000001 sg11 g20 sg13 S' 2-nitrophenol' p2279 ssS'mobley_2958326' p2280 (dp2281 g4 S'CCCNCCC' p2282 sg6 (lp2283 g19 asg9 F0.59999999999999998 sg10 F-3.6499999999999999 sg11 g20 sg13 S' N-propylpropan-1-amine' p2284 ssS'mobley_8052240' p2285 (dp2286 g4 S'c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N' p2287 sg6 (lp2288 g19 asg9 g289 (g291 S'\xaeG\xe1z\x14\xae\xe7?' tRp2289 sg10 g289 (g291 S'\xe1z\x14\xaeG\xe1"\xc0' tRp2290 sg11 g294 sg13 S' 1-aminoanthraquinone' p2291 ssS'mobley_1760914' p2292 (dp2293 g4 S'Cc1ccccc1Cl' p2294 sg6 (lp2295 g19 asg9 F0.59999999999999998 sg10 F-1.1399999999999999 sg11 g20 sg13 S' 1-chloro-2-methyl-benzene' p2296 ssS'mobley_2402487' p2297 (dp2298 g4 S'CCOC(=O)CC(=O)OCC' p2299 sg6 (lp2300 g19 asg9 F0.59999999999999998 sg10 F-6 sg11 g810 sg13 S' diethyl propanedioate' p2301 ssS'mobley_4059279' p2302 (dp2303 g4 S'CN1CCN(CC1)C' p2304 sg6 (lp2305 g19 asg9 F0.59999999999999998 sg10 F-7.5800000000000001 sg11 g810 sg13 S' 1,4-dimethylpiperazine' p2306 ssS'mobley_9733743' p2307 (dp2308 g4 S'CCCCN' p2309 sg6 (lp2310 g19 asg9 F0.59999999999999998 sg10 F-4.2400000000000002 sg11 g20 sg13 S' butan-1-amine' p2311 ssS'mobley_252413' p2312 (dp2313 g4 S'CCCC(C)(C)C' p2314 sg6 (lp2315 g19 asg9 F0.59999999999999998 sg10 F2.8799999999999999 sg11 g20 sg13 S' 2,2-dimethylpentane' p2316 ssS'mobley_1144156' p2317 (dp2318 g4 S'CCOCC' p2319 sg6 (lp2320 g19 asg9 F0.59999999999999998 sg10 F-1.5900000000000001 sg11 g20 sg13 S' ethoxyethane' p2321 ssS'mobley_2972906' p2322 (dp2323 g4 S'c1ccsc1' p2324 sg6 (lp2325 g8 asg9 F0.20000000000000001 sg10 F-1.3999999999999999 sg11 g12 sg13 S' thiophene' p2326 ssS'mobley_3266352' p2327 (dp2328 g4 S'CN(CC(F)(F)F)c1ccccc1' p2329 sg6 (lp2330 g19 asg9 F0.59999999999999998 sg10 F-1.9199999999999999 sg11 S'10.1139/v93-262' p2331 sg13 S' N-methyl-N-(2,2,2-trifluoroethyl)aniline' p2332 ssS'mobley_1231151' p2333 (dp2334 g4 S'CC(C)Cl' p2335 sg6 (lp2336 g19 asg9 F0.59999999999999998 sg10 F-0.25 sg11 g20 sg13 S' 2-chloropropane' p2337 ssS'mobley_4035953' p2338 (dp2339 g4 S'Cc1ccccc1O' p2340 sg6 (lp2341 g8 asg9 F0.20000000000000001 sg10 F-5.9000000000000004 sg11 g12 sg13 S' o-cresol' p2342 ssS'mobley_1650157' p2343 (dp2344 g4 S'CC(C)(C)O' p2345 sg6 (lp2346 g19 asg9 F0.59999999999999998 sg10 F-4.4699999999999998 sg11 g20 sg13 S' 2-methylpropan-2-ol' p2347 ssS'mobley_299266' p2348 (dp2349 g4 S'CC(=C)C' p2350 sg6 (lp2351 g19 asg9 F0.59999999999999998 sg10 F1.1599999999999999 sg11 g20 sg13 S' 2-methylprop-1-ene' p2352 ssS'mobley_7774695' p2353 (dp2354 g4 S'CNc1ccccc1' p2355 sg6 (lp2356 g19 asg9 F0.59999999999999998 sg10 F-4.6900000000000004 sg11 g20 sg13 S' N-methylaniline' p2357 ssS'mobley_7066554' p2358 (dp2359 g4 S'c1cc(ccc1O)Cl' p2360 sg6 (lp2361 g19 asg9 F0.59999999999999998 sg10 F-7.0300000000000002 sg11 g20 sg13 S' 4-chlorophenol' p2362 ssS'mobley_7326982' p2363 (dp2364 g4 S'CC(C)O' p2365 sg6 (lp2366 g19 asg9 F0.59999999999999998 sg10 F-4.7400000000000002 sg11 g20 sg13 S' propan-2-ol' p2367 ssS'mobley_7009711' p2368 (dp2369 g4 S'Cc1cc(cc(c1)O)C' p2370 sg6 (lp2371 g19 asg9 F0.59999999999999998 sg10 F-6.2699999999999996 sg11 g20 sg13 S' 3,5-dimethylphenol' p2372 ssS'mobley_9705941' p2373 (dp2374 g4 S'Cc1cccs1' p2375 sg6 (lp2376 g19 asg9 F0.59999999999999998 sg10 F-1.3799999999999999 sg11 g20 sg13 S' 2-methylthiophene' p2377 ssS'mobley_4149784' p2378 (dp2379 g4 S'c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl' p2380 sg6 (lp2381 g19 asg9 F0.12 sg10 F-3.6699999999999999 sg11 g123 sg13 S' 2,7-dichlorodibenzo-p-dioxin' p2382 ssS'mobley_2213823' p2383 (dp2384 g4 S'CCC(C)CC' p2385 sg6 (lp2386 g19 asg9 F0.59999999999999998 sg10 F2.5099999999999998 sg11 g20 sg13 S' 3-methylpentane' p2387 ssS'mobley_7754849' p2388 (dp2389 g4 S'CCOP(=S)(OCC)SCSP(=S)(OCC)OCC' p2390 sg6 (lp2391 g19 asg9 F1.3700000000000001 sg10 F-6.0999999999999996 sg11 g107 sg13 S' ethion' p2392 ssS'mobley_8885088' p2393 (dp2394 g4 S'C1CC=CC1' p2395 sg6 (lp2396 g19 asg9 F0.59999999999999998 sg10 F0.56000000000000005 sg11 g20 sg13 S' cyclopentene' p2397 ssS'mobley_3359593' p2398 (dp2399 g4 S'CCCc1ccc(c(c1)OC)O' p2400 sg6 (lp2401 g19 asg9 F0.17999999999999999 sg10 F-5.2599999999999998 sg11 g294 sg13 S' 4-propylguaiacol' p2402 ssS'mobley_7417968' p2403 (dp2404 g4 S'CCOCCOC(=O)C' p2405 sg6 (lp2406 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp2407 sg10 g289 (g291 S'=\n\xd7\xa3p=\x15\xc0' tRp2408 sg11 g294 sg13 S' 2-ethoxyethyl acetate' p2409 ssS'mobley_9653690' p2410 (dp2411 g4 S'CC1=CC[C@H](C[C@@H]1O)C(=C)C' p2412 sg6 (lp2413 g19 asg9 F0.42999999999999999 sg10 F-4.4400000000000004 sg11 g294 sg13 S' trans-carveol' p2414 ssS'mobley_4699732' p2415 (dp2416 g4 S'C[C@@H](CCl)Cl' p2417 sg6 (lp2418 S'Renamed mobley_4699732 from 1,2-dichloropropane to (2S)-1,2-dichloropropane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p2419 asg9 F0.59999999999999998 sg10 F-1.27 sg11 g20 sg13 S' 1,2-dichloropropane' p2420 ssS'mobley_4305650' p2421 (dp2422 g4 S'CCC#N' p2423 sg6 (lp2424 g19 asg9 F0.59999999999999998 sg10 F-3.8399999999999999 sg11 g20 sg13 S' propanenitrile' p2425 ssS'mobley_628951' p2426 (dp2427 g4 S'c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl' p2428 sg6 (lp2429 g19 asg9 F0.12 sg10 F-2.2799999999999998 sg11 g123 sg13 S" 2,2',6,6'-tetrachlorobiphenyl" p2430 ssS'mobley_4883284' p2431 (dp2432 g4 S'c1ccc(cc1)N' p2433 sg6 (lp2434 g19 asg9 F0.59999999999999998 sg10 F-5.4900000000000002 sg11 g20 sg13 S' aniline' p2435 ssS'mobley_3210206' p2436 (dp2437 g4 S'C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]' p2438 sg6 (lp2439 g19 asg9 F0.10000000000000001 sg10 F-4.9500000000000002 sg11 g107 sg13 S' 1,2-dinitroxypropane' p2440 ssS'mobley_2802855' p2441 (dp2442 g4 S'CCCCBr' p2443 sg6 (lp2444 g19 asg9 F0.59999999999999998 sg10 F-0.40000000000000002 sg11 g20 sg13 S' 1-bromobutane' p2445 ssS'mobley_1803862' p2446 (dp2447 g4 S'CCC(C)C' p2448 sg6 (lp2449 g19 asg9 F0.59999999999999998 sg10 F2.3799999999999999 sg11 g20 sg13 S' isopentane' p2450 ssS'mobley_1858644' p2451 (dp2452 g4 S'c1ccc(cc1)CCO' p2453 sg6 (lp2454 g19 asg9 F0.59999999999999998 sg10 F-6.79 sg11 g20 sg13 S' 2-phenylethanol' p2455 ssS'mobley_8467917' p2456 (dp2457 g4 S'CCCC/C=C/C' p2458 sg6 (lp2459 S'Renamed mobley_8467917 from hept-2-ene to (E)-hept-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p2460 asg9 F0.59999999999999998 sg10 F1.6799999999999999 sg11 g20 sg13 S' hept-2-ene' p2461 ssS'mobley_7017274' p2462 (dp2463 g4 S'c1ccc2c(c1)ccc3c2cccc3' p2464 sg6 (lp2465 g19 asg9 F0.59999999999999998 sg10 F-3.8799999999999999 sg11 g20 sg13 S' phenanthrene' p2466 ssS'mobley_8746821' p2467 (dp2468 g4 S'Cc1cccnc1C' p2469 sg6 (lp2470 g19 asg9 F0.59999999999999998 sg10 F-4.8200000000000003 sg11 g20 sg13 S' 2,3-dimethylpyridine' p2471 ssS'mobley_4177472' p2472 (dp2473 g4 S'CC(C)C(C)C(C)C' p2474 sg6 (lp2475 g19 asg9 F0.59999999999999998 sg10 F2.5600000000000001 sg11 g20 sg13 S' 2,3,4-trimethylpentane' p2476 ssS'mobley_8522124' p2477 (dp2478 g4 S'CCCCCCC#C' p2479 sg6 (lp2480 g19 asg9 F0.59999999999999998 sg10 F0.70999999999999996 sg11 g20 sg13 S' oct-1-yne' p2481 ssS'mobley_1896013' p2482 (dp2483 g4 S'C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O' p2484 sg6 (lp2485 g19 aS'Changed IUPAC name from d-xylose to (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol for better handling/standardization.' p2486 asg9 F0.27000000000000002 sg10 F-20.52 sg11 g241 sg13 S' xylose' p2487 ssS'mobley_2245668' p2488 (dp2489 g4 S'CC(C)CO' p2490 sg6 (lp2491 g19 asg9 F0.59999999999999998 sg10 F-4.5 sg11 g20 sg13 S' 2-methylpropan-1-ol' p2492 ssS'mobley_8723116' p2493 (dp2494 g4 S'c1cc(ccc1N)Cl' p2495 sg6 (lp2496 g19 asg9 F0.59999999999999998 sg10 F-5.9000000000000004 sg11 g20 sg13 S' 4-chloroaniline' p2497 ssS'mobley_129464' p2498 (dp2499 g4 S'CCCCOCCCC' p2500 sg6 (lp2501 g19 asg9 F0.59999999999999998 sg10 F-0.82999999999999996 sg11 g20 sg13 S' 1-butoxybutane' p2502 ssS'mobley_9434451' p2503 (dp2504 g4 S'CC(C)Br' p2505 sg6 (lp2506 g19 asg9 F0.59999999999999998 sg10 F-0.47999999999999998 sg11 g20 sg13 S' 2-bromopropane' p2507 ssS'mobley_7261305' p2508 (dp2509 g4 S'NN' p2510 sg6 (lp2511 g19 asg9 F0.59999999999999998 sg10 F-9.3000000000000007 sg11 g20 sg13 S' hydrazine' p2512 ssS'mobley_8191186' p2513 (dp2514 g4 S'C(C(F)(F)F)Cl' p2515 sg6 (lp2516 g19 asg9 F0.59999999999999998 sg10 F0.059999999999999998 sg11 g20 sg13 S' 2-chloro-1,1,1-trifluoro-ethane' p2517 ssS'mobley_4434915' p2518 (dp2519 g4 S'CCl' p2520 sg6 (lp2521 g19 asg9 F0.59999999999999998 sg10 F-0.55000000000000004 sg11 g20 sg13 S' chloromethane' p2522 ssS'mobley_667278' p2523 (dp2524 g4 S'c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl' p2525 sg6 (lp2526 g19 asg9 F0.10000000000000001 sg10 F-4.4000000000000004 sg11 g123 sg13 S" 2,2',3,3',4,4',5-heptachlorobiphenyl" p2527 ssS'mobley_6911232' p2528 (dp2529 g4 S'CCOC' p2530 sg6 (lp2531 g19 asg9 F0.59999999999999998 sg10 F-2.1000000000000001 sg11 g20 sg13 S' methoxyethane' p2532 ssS'mobley_8057732' p2533 (dp2534 g4 S'c1cc(cc(c1)Cl)O' p2535 sg6 (lp2536 g19 asg9 F0.59999999999999998 sg10 F-6.6200000000000001 sg11 g20 sg13 S' 3-chlorophenol' p2537 ssS'mobley_5310099' p2538 (dp2539 g4 S'CCCCC=C' p2540 sg6 (lp2541 g19 asg9 F0.59999999999999998 sg10 F1.5800000000000001 sg11 g20 sg13 S' hex-1-ene' p2542 ssS'mobley_5006685' p2543 (dp2544 g4 S'CC(=C)[C@H]1CCC(=CC1)C=O' p2545 sg6 (lp2546 S'Renamed mobley_5006685 from 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde to (4S)-4-isopropenylcyclohexene-1-carbaldehyde (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p2547 asg9 g289 (g291 S'\xc3\xf5(\\\x8f\xc2\xc5?' tRp2548 sg10 g289 (g291 S'\\\x8f\xc2\xf5(\\\x10\xc0' tRp2549 sg11 g294 sg13 S' perillaldehyde' p2550 ssS'mobley_6198745' p2551 (dp2552 g4 S'CC(=O)OCC(COC(=O)C)OC(=O)C' p2553 sg6 (lp2554 g733 ag19 aS'Changed IUPAC name from glycerol triacetate to 2,3-diacetoxypropyl acetate for better handling/standardization.' p2555 ag734 asg9 F0.20000000000000001 sg10 F-8.8399999999999999 sg11 g735 sg13 S' 2,3-diacetoxypropyl acetate' p2556 ssS'mobley_3201701' p2557 (dp2558 g4 S'Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C' p2559 sg6 (lp2560 g19 aS'Changed IUPAC name from pirimor to 2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate for better handling/standardization.' p2561 asg9 F1.9299999999999999 sg10 F-9.4100000000000001 sg11 g107 sg13 S' pirimor' p2562 ssS'mobley_4690963' p2563 (dp2564 g4 S'CCOCCOCC' p2565 sg6 (lp2566 g19 asg9 F0.59999999999999998 sg10 F-3.54 sg11 g20 sg13 S' 1,2-diethoxyethane' p2567 ssS'mobley_3746675' p2568 (dp2569 g4 S'CC(=C)c1ccccc1' p2570 sg6 (lp2571 g19 asg9 F0.59999999999999998 sg10 F-1.24 sg11 g20 sg13 S' isopropenylbenzene' p2572 ssS'mobley_1929982' p2573 (dp2574 g4 S'S' sg6 (lp2575 g19 asg9 F0.59999999999999998 sg10 F-0.69999999999999996 sg11 g20 sg13 S' hydrogen sulfide' p2576 ssS'mobley_3187514' p2577 (dp2578 g4 S'Cc1ccccc1N' p2579 sg6 (lp2580 g19 asg9 F0.59999999999999998 sg10 F-5.5300000000000002 sg11 g20 sg13 S' 2-methylaniline' p2581 ssS'mobley_4964807' p2582 (dp2583 g4 S'CC(=O)CO[N+](=O)[O-]' p2584 sg6 (lp2585 g19 asg9 F0.10000000000000001 sg10 F-5.9900000000000002 sg11 g107 sg13 S' nitroxyacetone' p2586 ssS'mobley_210639' p2587 (dp2588 g4 S'CC(C)I' p2589 sg6 (lp2590 g19 asg9 F0.59999999999999998 sg10 F-0.46000000000000002 sg11 g20 sg13 S' 2-iodopropane' p2591 ssS'mobley_1075836' p2592 (dp2593 g4 S'CCC(=O)OC' p2594 sg6 (lp2595 g19 asg9 F0.59999999999999998 sg10 F-2.9300000000000002 sg11 g20 sg13 S' methyl propanoate' p2596 ssS'mobley_6091882' p2597 (dp2598 g4 S'C=C' p2599 sg6 (lp2600 g19 asg9 F0.59999999999999998 sg10 F1.28 sg11 g20 sg13 S' ethylene' p2601 ssS'mobley_8514745' p2602 (dp2603 g4 S'CCCCCOC(=O)C' p2604 sg6 (lp2605 g19 asg9 F0.59999999999999998 sg10 F-2.5099999999999998 sg11 g20 sg13 S' pentyl acetate' p2606 ssS'mobley_8668219' p2607 (dp2608 g4 S'CC[C@@H](C)C(C)C' p2609 sg6 (lp2610 S'Renamed mobley_8668219 from 2,3-dimethylpentane to (3R)-2,3-dimethylpentane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p2611 asg9 F0.59999999999999998 sg10 F2.52 sg11 g20 sg13 S' 2,3-dimethylpentane' p2612 ssS'mobley_9729792' p2613 (dp2614 g4 S'C1C=CC=CC=C1' p2615 sg6 (lp2616 g19 asg9 F0.59999999999999998 sg10 F-0.98999999999999999 sg11 g20 sg13 S' cyclohepta-1,3,5-triene' p2617 ssS'mobley_2784376' p2618 (dp2619 g4 S'C1CC1' p2620 sg6 (lp2621 g19 asg9 F0.59999999999999998 sg10 F0.75 sg11 g20 sg13 S' cyclopropane' p2622 ssS'mobley_8739734' p2623 (dp2624 g4 S'CC(C)C(=O)C' p2625 sg6 (lp2626 g19 asg9 F0.59999999999999998 sg10 F-3.2400000000000002 sg11 g20 sg13 S' 3-methylbutan-2-one' p2627 ssS'mobley_6338073' p2628 (dp2629 g4 S'CCNc1nc(nc(n1)SC)NC(C)(C)C' p2630 sg6 (lp2631 g19 aS'Changed IUPAC name from terbutryn to 2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine for better handling/standardization.' p2632 asg9 F0.41999999999999998 sg10 F-6.6799999999999997 sg11 g107 sg13 S' terbutryn' p2633 ssS'mobley_4884177' p2634 (dp2635 g4 S'CCc1cccnc1' p2636 sg6 (lp2637 g19 asg9 F0.59999999999999998 sg10 F-4.5899999999999999 sg11 g20 sg13 S' 3-ethylpyridine' p2638 ssS'mobley_6081058' p2639 (dp2640 g4 S'CCCCC/C=C/C=O' p2641 sg6 (lp2642 S'Renamed mobley_6081058 from oct-2-enal to (E)-oct-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p2643 asg9 F0.59999999999999998 sg10 F-3.4300000000000002 sg11 g20 sg13 S' oct-2-enal' p2644 ssS'mobley_9257453' p2645 (dp2646 g4 S'c1cc(c(cc1O)Cl)Cl' p2647 sg6 (lp2648 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp2649 sg10 g289 (g291 S')\\\x8f\xc2\xf5(\x1d\xc0' tRp2650 sg11 g294 sg13 S' 3,4-dichlorophenol' p2651 ssS'mobley_36119' p2652 (dp2653 g4 S'CCCCCCCCO' p2654 sg6 (lp2655 g19 asg9 F0.59999999999999998 sg10 F-4.0899999999999999 sg11 g20 sg13 S' octan-1-ol' p2656 ssS'mobley_5079234' p2657 (dp2658 g4 S'CCCCCCCO' p2659 sg6 (lp2660 g19 asg9 F0.59999999999999998 sg10 F-4.21 sg11 g20 sg13 S' heptan-1-ol' p2661 ssS'mobley_2487143' p2662 (dp2663 g4 S'CCCCC(=O)C' p2664 sg6 (lp2665 g19 asg9 F0.59999999999999998 sg10 F-3.2799999999999998 sg11 g20 sg13 S' hexan-2-one' p2666 ssS'mobley_430089' p2667 (dp2668 g4 S'CCCC#C' p2669 sg6 (lp2670 g19 asg9 F0.59999999999999998 sg10 F0.01 sg11 g20 sg13 S' pent-1-yne' p2671 ssS'mobley_7829570' p2672 (dp2673 g4 S'CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]' p2674 sg6 (lp2675 g19 aS'Changed IUPAC name from benefin to N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline for better handling/standardization.' p2676 asg9 F1.9299999999999999 sg10 F-3.5099999999999998 sg11 g107 sg13 S' benefin' p2677 ssS'mobley_5890803' p2678 (dp2679 g4 S'CCCOC(=O)CC' p2680 sg6 (lp2681 g19 asg9 F0.59999999999999998 sg10 F-2.4399999999999999 sg11 g20 sg13 S' propyl propanoate' p2682 ssS'mobley_3269565' p2683 (dp2684 g4 S'CC(C)OC' p2685 sg6 (lp2686 g19 asg9 F0.59999999999999998 sg10 F-2.0099999999999998 sg11 g20 sg13 S' 2-methoxypropane' p2687 ssS'mobley_1722522' p2688 (dp2689 g4 S'CCCC(=O)OCC' p2690 sg6 (lp2691 g19 asg9 F0.59999999999999998 sg10 F-2.4900000000000002 sg11 g20 sg13 S' ethyl butanoate' p2692 ssS'mobley_766666' p2693 (dp2694 g4 S'C(=C(Cl)Cl)Cl' p2695 sg6 (lp2696 g19 asg9 F0.59999999999999998 sg10 F-0.44 sg11 g20 sg13 S' 1,1,2-trichloroethylene' p2697 ssS'mobley_4188615' p2698 (dp2699 g4 S'CN(C)C(=O)c1ccccc1' p2700 sg6 (lp2701 g19 asg9 F0.59999999999999998 sg10 F-9.2899999999999991 sg11 g356 sg13 S' N,N-dimethylbenzamide' p2702 ssS'mobley_3999471' p2703 (dp2704 g4 S'CC(Cl)Cl' p2705 sg6 (lp2706 g19 asg9 F0.59999999999999998 sg10 F-0.83999999999999997 sg11 g20 sg13 S' 1,1-dichloroethane' p2707 ssS'mobley_5747981' p2708 (dp2709 g4 S'COCC(OC)(OC)OC' p2710 sg6 (lp2711 g19 asg9 F0.59999999999999998 sg10 F-5.7300000000000004 sg11 g26 sg13 S' 1,1,1,2-tetramethoxyethane' p2712 ssS'mobley_9671033' p2713 (dp2714 g4 S'CCC[N+](=O)[O-]' p2715 sg6 (lp2716 g19 asg9 F0.59999999999999998 sg10 F-3.3399999999999999 sg11 g20 sg13 S' 1-nitropropane' p2717 ssS'mobley_525934' p2718 (dp2719 g4 S'CS' p2720 sg6 (lp2721 g8 asg9 F0.20000000000000001 sg10 F-1.2 sg11 g12 sg13 S' methanethiol' p2722 ssS'mobley_8578590' p2723 (dp2724 g4 S'CS(=O)C' p2725 sg6 (lp2726 g19 aS'Updated 10/22/13 using the mean of experimental data from two sources from J. Peter Guthrie -- Watts & Brimblecombe (1987) and Taft & Abraham et al. (1985). Uncertainty taken as the standard deviation across the two datapoints..\n' p2727 asg9 g289 (g291 S'8\n\xd7\xa3p=\xe2?' tRp2728 sg10 g289 (g291 S'\x90\xc2\xf5(\\\x8f"\xc0' tRp2729 sg11 S'10.1080/09593338709384509 and 10.1038/313384a0' p2730 sg13 S' methylsulfinylmethane' p2731 ssS'mobley_1821184' p2732 (dp2733 g4 S'Cc1c[nH]c2c1cccc2' p2734 sg6 (lp2735 g19 asg9 F0.59999999999999998 sg10 F-5.8799999999999999 sg11 g1947 sg13 S' 3-methyl-1H-indole' p2736 ssS'mobley_6571751' p2737 (dp2738 g4 S'CC1=CCCCC1' p2739 sg6 (lp2740 g19 asg9 F0.59999999999999998 sg10 F0.67000000000000004 sg11 g20 sg13 S' 1-methylcyclohexene' p2741 ssS'mobley_4553008' p2742 (dp2743 g4 S'c1cc(ccc1Cl)Cl' p2744 sg6 (lp2745 g19 asg9 F0.59999999999999998 sg10 F-1.01 sg11 g20 sg13 S' 1,4-dichlorobenzene' p2746 ssS'mobley_5690766' p2747 (dp2748 g4 S'C=CCCC=C' p2749 sg6 (lp2750 g19 asg9 F0.59999999999999998 sg10 F1.01 sg11 g20 sg13 S' hexa-1,5-diene' p2751 ssS'mobley_7532833' p2752 (dp2753 g4 S'CC#N' p2754 sg6 (lp2755 g19 asg9 F0.59999999999999998 sg10 F-3.8799999999999999 sg11 S'10.1021/jp0264477' p2756 sg13 S' acetonitrile' p2757 ssS'mobley_3398536' p2758 (dp2759 g4 S'c1ccc(cc1)I' p2760 sg6 (lp2761 g19 asg9 F0.59999999999999998 sg10 F-1.74 sg11 g20 sg13 S' iodobenzene' p2762 ssS'mobley_3546460' p2763 (dp2764 g4 S'CCCCCCO' p2765 sg6 (lp2766 g19 asg9 F0.59999999999999998 sg10 F-4.4000000000000004 sg11 g20 sg13 S' hexan-1-ol' p2767 ssS'mobley_7106722' p2768 (dp2769 g4 S'CCCC(C)C' p2770 sg6 (lp2771 g19 asg9 F0.59999999999999998 sg10 F2.5099999999999998 sg11 g20 sg13 S' isohexane' p2772 ssS'mobley_7814642' p2773 (dp2774 g4 S'c1cc(c(cc1Cl)Cl)Cl' p2775 sg6 (lp2776 g19 asg9 F0.59999999999999998 sg10 F-1.1200000000000001 sg11 g20 sg13 S' 1,2,4-trichlorobenzene' p2777 ssS'mobley_6727159' p2778 (dp2779 g4 S'C(CO[N+](=O)[O-])O' p2780 sg6 (lp2781 g19 aS'Changed IUPAC name from ethyleneglycol mononitrate to 2-(nitrooxy)ethan-1-ol for better handling/standardization.' p2782 asg9 F0.10000000000000001 sg10 F-8.1799999999999997 sg11 g107 sg13 S' 2-(nitrooxy)ethan-1-ol' p2783 ssS'mobley_4639255' p2784 (dp2785 g4 S'C(CO)O' p2786 sg6 (lp2787 g19 asg9 F0.59999999999999998 sg10 F-9.3000000000000007 sg11 g20 sg13 S' ethylene glycol' p2788 ssS'mobley_3034976' p2789 (dp2790 g4 S'CC(=O)O' p2791 sg6 (lp2792 g19 asg9 F0.59999999999999998 sg10 F-6.6900000000000004 sg11 g20 sg13 S' acetic acid' p2793 ssS'mobley_9565165' p2794 (dp2795 g4 S'c1ccc-2c(c1)Cc3c2cccc3' p2796 sg6 (lp2797 g19 asg9 F0.59999999999999998 sg10 F-3.3500000000000001 sg11 g20 sg13 S' 9H-fluorene' p2798 ssS'mobley_2609604' p2799 (dp2800 g4 S'CCC(C)(C)CC' p2801 sg6 (lp2802 g19 asg9 F0.59999999999999998 sg10 F2.5600000000000001 sg11 g20 sg13 S' 3,3-dimethylpentane' p2803 ssS'mobley_7455579' p2804 (dp2805 g4 S'CC(C)COC=O' p2806 sg6 (lp2807 g19 asg9 F0.59999999999999998 sg10 F-2.2200000000000002 sg11 g20 sg13 S' isobutyl formate' p2808 ssS'mobley_1967551' p2809 (dp2810 g4 S'CC=O' p2811 sg6 (lp2812 g19 asg9 F0.59999999999999998 sg10 F-3.5 sg11 g20 sg13 S' acetaldehyde' p2813 ssS'mobley_4587267' p2814 (dp2815 g4 S'C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O' p2816 sg6 (lp2817 g19 asg9 g289 (g291 S'{\x14\xaeG\xe1z\xd4?' tRp2818 sg10 g289 (g291 S'\x1f\x85\xebQ\xb8\x9e7\xc0' tRp2819 sg11 g294 sg13 S' mannitol' p2820 ssS'mobley_172879' p2821 (dp2822 g4 S'c1ccc2c(c1)Oc3ccccc3O2' p2823 sg6 (lp2824 g19 asg9 F0.10000000000000001 sg10 F-3.1499999999999999 sg11 g123 sg13 S' dibenzo-p-dioxin' p2825 ssS'mobley_2457863' p2826 (dp2827 g4 S'COc1cccc(c1)O' p2828 sg6 (lp2829 g19 asg9 F0.59999999999999998 sg10 F-7.6600000000000001 sg11 g20 sg13 S' 3-methoxyphenol' p2830 ssS'mobley_2143011' p2831 (dp2832 g4 S'CC(C)C=C' p2833 sg6 (lp2834 g19 asg9 F0.59999999999999998 sg10 F1.8300000000000001 sg11 g2756 sg13 S' 3-methylbut-1-ene' p2835 ssS'mobley_2837389' p2836 (dp2837 g4 S'c1cc[nH]c1' p2838 sg6 (lp2839 g19 asg9 F0.59999999999999998 sg10 F-4.7800000000000002 sg11 g20 sg13 S' pyrrole' p2840 ssS'mobley_8789465' p2841 (dp2842 g4 S'c1ccc(c(c1)O)I' p2843 sg6 (lp2844 g19 asg9 F0.59999999999999998 sg10 F-6.2000000000000002 sg11 g20 sg13 S' 2-iodophenol' p2845 ssS'mobley_2859600' p2846 (dp2847 g4 S'C=Cc1ccccc1' p2848 sg6 (lp2849 g19 asg9 F0.59999999999999998 sg10 F-1.24 sg11 g20 sg13 S' styrene' p2850 ssS'mobley_1855337' p2851 (dp2852 g4 S'c1c(cc(c(c1Cl)Cl)Cl)Cl' p2853 sg6 (lp2854 g19 asg9 F0.59999999999999998 sg10 F-1.6200000000000001 sg11 g20 sg13 S' 1,2,3,5-tetrachlorobenzene' p2855 ssS'mobley_9740891' p2856 (dp2857 g4 S'c1cc(c(c(c1)Cl)C#N)Cl' p2858 sg6 (lp2859 g19 asg9 F1.9299999999999999 sg10 F-4.71 sg11 g107 sg13 S' dichlobenil' p2860 ssS'mobley_2771569' p2861 (dp2862 g4 S'CN1CCNCC1' p2863 sg6 (lp2864 g19 asg9 F0.59999999999999998 sg10 F-7.7699999999999996 sg11 g20 sg13 S' 1-methylpiperazine' p2865 ssS'mobley_8221999' p2866 (dp2867 g4 S'CCCC#N' p2868 sg6 (lp2869 g19 asg9 F0.59999999999999998 sg10 F-3.6400000000000001 sg11 g20 sg13 S' butanenitrile' p2870 ssS'mobley_4762983' p2871 (dp2872 g4 S'CCCCCC=C' p2873 sg6 (lp2874 g19 asg9 F0.59999999999999998 sg10 F1.6599999999999999 sg11 g20 sg13 S' hept-1-ene' p2875 ssS'mobley_2279874' p2876 (dp2877 g4 S'COC(OC)OC' p2878 sg6 (lp2879 g19 asg9 F0.59999999999999998 sg10 F-4.4199999999999999 sg11 g831 sg13 S' trimethoxymethane' p2880 ssS'mobley_8764620' p2881 (dp2882 g4 S'c1cc(cnc1)C#N' p2883 sg6 (lp2884 g19 asg9 F0.59999999999999998 sg10 F-6.75 sg11 g20 sg13 S' pyridine-3-carbonitrile' p2885 ssS'mobley_4613090' p2886 (dp2887 g4 S'c1ccc(cc1)Cn2ccnc2' p2888 sg6 (lp2889 g19 asg9 g289 (g291 S'\xb8\x1e\x85\xebQ\xb8\xbe?' tRp2890 sg10 g289 (g291 S'\x85\xebQ\xb8\x1e\x85\x1e\xc0' tRp2891 sg11 g294 sg13 S' 1-benzylimidazole' p2892 ssS'mobley_6978427' p2893 (dp2894 g4 S'COC(=O)C1CCCCC1' p2895 sg6 (lp2896 g19 asg9 F0.59999999999999998 sg10 F-3.2999999999999998 sg11 g20 sg13 S' methyl cyclohexanecarboxylate' p2897 ssS'mobley_6739648' p2898 (dp2899 g4 S'C1COCCO1' p2900 sg6 (lp2901 g19 asg9 F0.59999999999999998 sg10 F-5.0599999999999996 sg11 g20 sg13 S' 1,4-dioxane' p2902 ssS'mobley_1800170' p2903 (dp2904 g4 S'CCS' p2905 sg6 (lp2906 g19 asg9 F0.59999999999999998 sg10 F-1.1399999999999999 sg11 g20 sg13 S' ethanethiol' p2907 ssS'mobley_1046331' p2908 (dp2909 g4 S'c1ccc(cc1)OC=O' p2910 sg6 (lp2911 g19 asg9 F0.59999999999999998 sg10 F-3.8199999999999998 sg11 g441 sg13 S' phenyl formate' p2912 ssS'mobley_9821936' p2913 (dp2914 g4 S'c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2' p2915 sg6 (lp2916 g19 asg9 F1 sg10 F-4.5300000000000002 sg11 g123 sg13 S' octachlorodibenzo-p-dioxin' p2917 ssS'mobley_4983965' p2918 (dp2919 g4 S'CCSCC' p2920 sg6 (lp2921 g19 asg9 F0.59999999999999998 sg10 F-1.46 sg11 g20 sg13 S' ethylsulfanylethane' p2922 ssS'mobley_1781152' p2923 (dp2924 g4 S'CC(C)(C)C(=O)OC' p2925 sg6 (lp2926 g19 asg9 F0.59999999999999998 sg10 F-2.3999999999999999 sg11 g20 sg13 S' methyl 2,2-dimethylpropanoate' p2927 ssS'mobley_4483973' p2928 (dp2929 g4 S'c1ccc(cc1)F' p2930 sg6 (lp2931 g19 asg9 F0.59999999999999998 sg10 F-0.80000000000000004 sg11 g20 sg13 S' fluorobenzene' p2932 ssS'mobley_4780078' p2933 (dp2934 g4 S'Cc1ccc(c(c1)C)O' p2935 sg6 (lp2936 g19 asg9 F0.59999999999999998 sg10 F-6.0099999999999998 sg11 g20 sg13 S' 2,4-dimethylphenol' p2937 ssS'mobley_2294995' p2938 (dp2939 g4 S'CCOC=O' p2940 sg6 (lp2941 g19 asg9 F0.59999999999999998 sg10 F-2.5600000000000001 sg11 g20 sg13 S' ethyl formate' p2942 ssS'mobley_303222' p2943 (dp2944 g4 S'CC=C' p2945 sg6 (lp2946 g19 asg9 F0.59999999999999998 sg10 F1.3200000000000001 sg11 g20 sg13 S' prop-1-ene' p2947 ssS'mobley_1563176' p2948 (dp2949 g4 S'CCCCS' p2950 sg6 (lp2951 g19 asg9 F0.59999999999999998 sg10 F-0.98999999999999999 sg11 g20 sg13 S' butane-1-thiol' p2952 ssS'mobley_4375719' p2953 (dp2954 g4 S'CCCCCCCCC' p2955 sg6 (lp2956 g19 asg9 F0.59999999999999998 sg10 F3.1299999999999999 sg11 g20 sg13 S' nonane' p2957 ssS'mobley_8117218' p2958 (dp2959 g4 S'C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl' p2960 sg6 (lp2961 g19 asg9 F0.10000000000000001 sg10 F-4.8200000000000003 sg11 g107 sg13 S' endrin' p2962 ssS'mobley_8765203' p2963 (dp2964 g4 S'CC(=C)C=C' p2965 sg6 (lp2966 g19 asg9 F0.59999999999999998 sg10 F0.68000000000000005 sg11 g20 sg13 S' isoprene' p2967 ssS'mobley_1278715' p2968 (dp2969 g4 S'C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl' p2970 sg6 (lp2971 g19 asg9 F0.10000000000000001 sg10 F-0.64000000000000001 sg11 g241 sg13 S' hexachloroethane' p2972 ssS'mobley_2269032' p2973 (dp2974 g4 S'C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O' p2975 sg6 (lp2976 g19 asg9 F0.17999999999999999 sg10 F-10.210000000000001 sg11 g241 sg13 S' naproxen' p2977 ssS'mobley_929676' p2978 (dp2979 g4 S'CCCCCCBr' p2980 sg6 (lp2981 g19 asg9 F0.59999999999999998 sg10 F0.17999999999999999 sg11 g20 sg13 S' 1-bromohexane' p2982 ssS'mobley_1328465' p2983 (dp2984 g4 S'C(C(Cl)Cl)Cl' p2985 sg6 (lp2986 g19 asg9 F0.59999999999999998 sg10 F-1.99 sg11 g20 sg13 S' 1,1,2-trichloroethane' p2987 ssS'mobley_296847' p2988 (dp2989 g4 S'c1ccncc1' p2990 sg6 (lp2991 g19 asg9 F0.59999999999999998 sg10 F-4.6900000000000004 sg11 g20 sg13 S' pyridine' p2992 ssS'mobley_3663158' p2993 (dp2994 g4 S'c1ccc2cc(ccc2c1)O' p2995 sg6 (lp2996 g19 asg9 F0.59999999999999998 sg10 F-8.1099999999999994 sg11 g20 sg13 S' naphthalen-2-ol' p2997 ssS'mobley_9121449' p2998 (dp2999 g4 S'CCC#C' p3000 sg6 (lp3001 g19 asg9 F0.59999999999999998 sg10 F-0.16 sg11 g20 sg13 S' but-1-yne' p3002 ssS'mobley_7295828' p3003 (dp3004 g4 S'COc1ccccc1' p3005 sg6 (lp3006 g19 asg9 F0.59999999999999998 sg10 F-2.4500000000000002 sg11 g20 sg13 S' anisole' p3007 ssS'mobley_3425174' p3008 (dp3009 g4 S'C(F)Cl' p3010 sg6 (lp3011 g19 asg9 F0.59999999999999998 sg10 F-0.77000000000000002 sg11 g20 sg13 S' chloro-fluoro-methane' p3012 ssS'mobley_2923700' p3013 (dp3014 g4 S'CCc1ccc(cc1)O' p3015 sg6 (lp3016 g19 asg9 F0.59999999999999998 sg10 F-6.1299999999999999 sg11 g20 sg13 S' 4-ethylphenol' p3017 ssS'mobley_2123854' p3018 (dp3019 g4 S'c1cc(ccc1C#N)O' p3020 sg6 (lp3021 g19 asg9 F0.59999999999999998 sg10 F-10.17 sg11 g20 sg13 S' 4-hydroxybenzonitrile' p3022 ssS'mobley_3589456' p3023 (dp3024 g4 S'COC(CCl)(OC)OC' p3025 sg6 (lp3026 g19 asg9 F0.59999999999999998 sg10 F-4.5899999999999999 sg11 g26 sg13 S' 2-chloro-1,1,1-trimethoxy-ethane' p3027 ssS'mobley_2078467' p3028 (dp3029 g4 S'C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O' p3030 sg6 (lp3031 g19 asg9 F0.64000000000000001 sg10 F-7 sg11 g241 sg13 S' ibuprofen' p3032 ssS'mobley_3265457' p3033 (dp3034 g4 S'COc1cc(c(c(c1O)OC)Cl)C=O' p3035 sg6 (lp3036 g19 asg9 g289 (g291 S'\xa4p=\n\xd7\xa3\xe8?' tRp3037 sg10 g289 (g291 S'\x1f\x85\xebQ\xb8\x1e\x1f\xc0' tRp3038 sg11 g294 sg13 S' 2-chlorosyringaldehyde' p3039 ssS'mobley_9028462' p3040 (dp3041 g4 S'COC(=O)C(F)(F)F' p3042 sg6 (lp3043 g19 asg9 F0.59999999999999998 sg10 F-1.1000000000000001 sg11 S'10.1139/v76-032' p3044 sg13 S' methyl 2,2,2-trifluoroacetate' p3045 ssS'mobley_1944394' p3046 (dp3047 g4 S'CN(C)CCOC(c1ccccc1)c2ccccc2' p3048 sg6 (lp3049 g19 asg9 g289 (g291 S'\xd7\xa3p=\n\xd7\xe3?' tRp3050 sg10 g289 (g291 S'\xaeG\xe1z\x14\xae"\xc0' tRp3051 sg11 g294 sg13 S' benadryl' p3052 ssS'mobley_7735340' p3053 (dp3054 g4 S'c1cnc[nH]1' p3055 sg6 (lp3056 g19 asg9 F0.59999999999999998 sg10 F-9.6300000000000008 sg11 g20 sg13 S' imidazole' p3057 ssS'mobley_5948990' p3058 (dp3059 g4 S'c1ccc(c(c1)N)[N+](=O)[O-]' p3060 sg6 (lp3061 g19 asg9 F0.59999999999999998 sg10 F-7.3700000000000001 sg11 g20 sg13 S' 2-nitroaniline' p3062 ssS'mobley_3452749' p3063 (dp3064 g4 S'Cc1cccc(c1C)C' p3065 sg6 (lp3066 g19 asg9 F0.59999999999999998 sg10 F-1.21 sg11 g20 sg13 S' 1,2,3-trimethylbenzene' p3067 ssS'mobley_9414831' p3068 (dp3069 g4 S'Cc1cccc2c1cccc2' p3070 sg6 (lp3071 g19 asg9 F0.59999999999999998 sg10 F-2.4399999999999999 sg11 g20 sg13 S' 1-methylnaphthalene' p3072 ssS'mobley_8207196' p3073 (dp3074 g4 S'CCNc1nc(nc(n1)Cl)NCC' p3075 sg6 (lp3076 g19 asg9 F0.10000000000000001 sg10 F-10.220000000000001 sg11 g107 sg13 S' simazine' p3077 ssS'mobley_9557440' p3078 (dp3079 g4 S'c1c(c(=O)[nH]c(=O)[nH]1)Cl' p3080 sg6 (lp3081 g19 asg9 F0.78000000000000003 sg10 F-17.739999999999998 sg11 g241 sg13 S' 5-chlorouracil' p3082 ssS'mobley_6474572' p3083 (dp3084 g4 S'C=CCl' p3085 sg6 (lp3086 g19 asg9 F0.59999999999999998 sg10 F-0.58999999999999997 sg11 g20 sg13 S' chloroethylene' p3087 ssS'mobley_6988468' p3088 (dp3089 g4 S'CCc1ccccn1' p3090 sg6 (lp3091 g19 asg9 F0.59999999999999998 sg10 F-4.3300000000000001 sg11 g20 sg13 S' 2-ethylpyridine' p3092 ssS'mobley_7150646' p3093 (dp3094 g4 S'c1cc(ccc1Br)Br' p3095 sg6 (lp3096 g19 asg9 F0.59999999999999998 sg10 F-2.2999999999999998 sg11 g20 sg13 S' 1,4-dibromobenzene' p3097 ssS'mobley_5708811' p3098 (dp3099 g4 S'COc1c(ccc(c1C(=O)O)Cl)Cl' p3100 sg6 (lp3101 g19 asg9 F1.9299999999999999 sg10 F-9.8599999999999994 sg11 g107 sg13 S' dicamba' p3102 ssS'mobley_6688723' p3103 (dp3104 g4 S'COc1c(cc(c(c1O)OC)Cl)Cl' p3105 sg6 (lp3106 g19 asg9 g289 (g291 S'R\xb8\x1e\x85\xebQ\xd8?' tRp3107 sg10 F-6.4400000000000004 sg11 g294 sg13 S' 3,5-Dichlorosyringol' p3108 ssS'mobley_4252724' p3109 (dp3110 g4 S'CC(C)Cc1ccccc1' p3111 sg6 (lp3112 g19 asg9 F0.59999999999999998 sg10 F0.16 sg11 g20 sg13 S' isobutylbenzene' p3113 ssS'mobley_8983100' p3114 (dp3115 g4 S'CBr' p3116 sg6 (lp3117 g19 asg9 F0.59999999999999998 sg10 F-0.81999999999999995 sg11 g20 sg13 S' bromomethane' p3118 ssS'mobley_1952272' p3119 (dp3120 g4 S'C[N+](=O)[O-]' p3121 sg6 (lp3122 g19 asg9 F0.59999999999999998 sg10 F-4.0199999999999996 sg11 g20 sg13 S' nitromethane' p3123 ssS'mobley_9007496' p3124 (dp3125 g4 S'CNC(=O)Oc1cccc2c1cccc2' p3126 sg6 (lp3127 g19 aS'Changed IUPAC name from carbaryl to naphthalen-1-yl N-methylcarbamate for better handling/standardization.' p3128 asg9 F0.10000000000000001 sg10 F-9.4499999999999993 sg11 g107 sg13 S' carbaryl' p3129 ssS'mobley_8124669' p3130 (dp3131 g4 S'CCc1cccc(c1N(COC)C(=O)CCl)CC' p3132 sg6 (lp3133 g19 asg9 F0.28999999999999998 sg10 F-8.2100000000000009 sg11 g107 sg13 S' alachlor' p3134 ssS'mobley_1728386' p3135 (dp3136 g4 S'c1ccc(cc1)C(=O)N' p3137 sg6 (lp3138 g8 asg9 F0.20000000000000001 sg10 F-11 sg11 g12 sg13 S' benzamide' p3139 ssS'mobley_5627459' p3140 (dp3141 g4 S'CC(C)C=O' p3142 sg6 (lp3143 g19 asg9 F0.59999999999999998 sg10 F-2.8599999999999999 sg11 g20 sg13 S' 2-methylpropanal' p3144 ssS'mobley_7768165' p3145 (dp3146 g4 S'C(CBr)Cl' p3147 sg6 (lp3148 g19 asg9 F0.59999999999999998 sg10 F-1.95 sg11 g20 sg13 S' 1-bromo-2-chloro-ethane' p3149 ssS'mobley_664966' p3150 (dp3151 g4 S'C(I)I' p3152 sg6 (lp3153 g19 asg9 F0.59999999999999998 sg10 F-2.4900000000000002 sg11 g20 sg13 S' diiodomethane' p3154 ssS'mobley_852937' p3155 (dp3156 g4 S'c1cc(ccc1O)F' p3157 sg6 (lp3158 g19 asg9 F0.59999999999999998 sg10 F-6.1900000000000004 sg11 g20 sg13 S' 4-fluorophenol' p3159 ssS'mobley_4687447' p3160 (dp3161 g4 S'CCCOCCO' p3162 sg6 (lp3163 g19 asg9 F0.59999999999999998 sg10 F-6.4000000000000004 sg11 g20 sg13 S' 2-propoxyethanol' p3164 ssS'mobley_7364468' p3165 (dp3166 g4 S'CC1=CC(=O)CC(C1)(C)C' p3167 sg6 (lp3168 g19 aS'Changed IUPAC name from isophorone to 3,5,5-trimethylcyclohex-2-en-1-one for better handling/standardization.' p3169 asg9 F1.3700000000000001 sg10 F-5.1799999999999997 sg11 g107 sg13 S' 3,5,5-trimethylcyclohex-2-en-1-one' p3170 ssS'mobley_3414356' p3171 (dp3172 g4 S'CCCC(C)(C)O' p3173 sg6 (lp3174 g19 asg9 F0.59999999999999998 sg10 F-3.9199999999999999 sg11 g20 sg13 S' 2-methylpentan-2-ol' p3175 ssS'mobley_778352' p3176 (dp3177 g4 S'CC=C(C)C' p3178 sg6 (lp3179 g19 asg9 F0.59999999999999998 sg10 F1.3100000000000001 sg11 g2756 sg13 S' 2-methylbut-2-ene' p3180 ssS'mobley_7708038' p3181 (dp3182 g4 S'CCCBr' p3183 sg6 (lp3184 g19 asg9 F0.59999999999999998 sg10 F-0.56000000000000005 sg11 g20 sg13 S' 1-bromopropane' p3185 ssS'mobley_6896128' p3186 (dp3187 g4 S'CCCC[C@@H](C)CC' p3188 sg6 (lp3189 S'Renamed mobley_6896128 from 3-methylheptane to (3S)-3-methylheptane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p3190 asg9 F0.59999999999999998 sg10 F2.9700000000000002 sg11 g20 sg13 S' 3-methylheptane' p3191 ssS'mobley_7610437' p3192 (dp3193 g4 S'CC[C@H](C(C)C)O' p3194 sg6 (lp3195 S'Renamed mobley_7610437 from 2-methylpentan-3-ol to (3R)-2-methylpentan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p3196 asg9 F0.59999999999999998 sg10 F-3.8799999999999999 sg11 g20 sg13 S' 2-methylpentan-3-ol' p3197 ssS'mobley_5123639' p3198 (dp3199 g4 S'C[C@H](CC(C)C)O' p3200 sg6 (lp3201 g19 asg9 F0.59999999999999998 sg10 F-3.73 sg11 g20 sg13 S' 4-methylpentan-2-ol' p3202 ssS'mobley_8713762' p3203 (dp3204 g4 S'CCCN(CCC)C(=O)SCCC' p3205 sg6 (lp3206 g19 aS'Changed IUPAC name from vernolate to N,N-dipropyl(propylsulfanyl)formamide for better handling/standardization.' p3207 asg9 F1.3600000000000001 sg10 F-4.1299999999999999 sg11 g107 sg13 S' vernolate' p3208 ssS'mobley_2178600' p3209 (dp3210 g4 S'CCCCCCl' p3211 sg6 (lp3212 g8 asg9 F0.20000000000000001 sg10 F-0.10000000000000001 sg11 g12 sg13 S' 1-chloro-pentane' p3213 ssS'mobley_4936555' p3214 (dp3215 g4 S'Cc1cccc(c1C)Nc2ccccc2C(=O)O' p3216 sg6 (lp3217 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp3218 sg10 g289 (g291 S'\x1f\x85\xebQ\xb8\x1e\x1b\xc0' tRp3219 sg11 g294 sg13 S' mefenamic acid' p3220 ssS'mobley_590519' p3221 (dp3222 g4 S'CCSSCC' p3223 sg6 (lp3224 g19 asg9 F0.59999999999999998 sg10 F-1.6399999999999999 sg11 g20 sg13 S' ethyldisulfanylethane' p3225 ssS'mobley_9883303' p3226 (dp3227 g4 S'CCC[C@H](C)CC' p3228 sg6 (lp3229 S'Renamed mobley_9883303 from 3-methylhexane to (3R)-3-methylhexane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n' p3230 asg9 F0.59999999999999998 sg10 F2.71 sg11 g20 sg13 S' 3-methylhexane' p3231 ssS'mobley_9029594' p3232 (dp3233 g4 S'CF' p3234 sg6 (lp3235 g19 asg9 F0.59999999999999998 sg10 F-0.22 sg11 g20 sg13 S' fluoromethane' p3236 ssS'mobley_1502181' p3237 (dp3238 g4 S'CCCCCCCC(=O)C' p3239 sg6 (lp3240 g19 asg9 F0.59999999999999998 sg10 F-2.4900000000000002 sg11 g20 sg13 S' nonan-2-one' p3241 ssS'mobley_9478823' p3242 (dp3243 g4 S'Cc1ccccc1C' p3244 sg6 (lp3245 g19 asg9 F0.59999999999999998 sg10 F-0.90000000000000002 sg11 g20 sg13 S' o-xylene' p3246 ssS'mobley_9201263' p3247 (dp3248 g4 S'COS(=O)(=O)C' p3249 sg6 (lp3250 g19 asg9 F0.59999999999999998 sg10 F-4.8700000000000001 sg11 g799 sg13 S' methyl methanesulfonate' p3251 ssS'mobley_2613240' p3252 (dp3253 g4 S'COc1ccccc1OC' p3254 sg6 (lp3255 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp3256 sg10 g289 (g291 S'R\xb8\x1e\x85\xebQ\x15\xc0' tRp3257 sg11 g294 sg13 S' 1,2-dimethoxybenzene' p3258 ssS'mobley_7769613' p3259 (dp3260 g4 S'CC(C)(C)Br' p3261 sg6 (lp3262 g19 asg9 F0.59999999999999998 sg10 F0.83999999999999997 sg11 g20 sg13 S' 2-bromo-2-methyl-propane' p3263 ssS'mobley_3040612' p3264 (dp3265 g4 S'CCc1ccccc1C' p3266 sg6 (lp3267 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp3268 sg10 g289 (g291 S'333333\xeb\xbf' tRp3269 sg11 g294 sg13 S' 1-ethyl-2-methylbenzene' p3270 ssS'mobley_2410897' p3271 (dp3272 g4 S'CCN' p3273 sg6 (lp3274 g19 asg9 F0.59999999999999998 sg10 F-4.5 sg11 g20 sg13 S' ethanamine' p3275 ssS'mobley_5003962' p3276 (dp3277 g4 S'c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N' p3278 sg6 (lp3279 g19 asg9 g289 (g291 S'\x8f\xc2\xf5(\\\x8f\xd2?' tRp3280 sg10 g289 (g291 S"\x8f\xc2\xf5(\\\x0f'\xc0" tRp3281 sg11 g294 sg13 S' 2-amino-9,10-anthraquinone' p3282 ssS'mobley_1899443' p3283 (dp3284 g4 S'CCCC(=C)C' p3285 sg6 (lp3286 g19 asg9 F0.59999999999999998 sg10 F1.47 sg11 g20 sg13 S' 2-methylpent-1-ene' p3287 ssS'mobley_4338603' p3288 (dp3289 g4 S'c1c(=O)[nH]c(=O)[nH]c1Cl' p3290 sg6 (lp3291 g19 asg9 F1.22 sg10 F-15.83 sg11 g241 sg13 S' 6-chlorouracil' p3292 ssS'mobley_5935995' p3293 (dp3294 g4 S'CCC(C)(C)C' p3295 sg6 (lp3296 g19 asg9 F0.59999999999999998 sg10 F2.5099999999999998 sg11 g20 sg13 S' 2,2-dimethylbutane' p3297 ssS'mobley_8048190' p3298 (dp3299 g4 S'CC(=O)N' p3300 sg6 (lp3301 g19 asg9 F0.59999999999999998 sg10 F-9.7100000000000009 sg11 g20 sg13 S' acetamide' p3302 ssS'mobley_5917842' p3303 (dp3304 g4 S'Cc1ccc(c(c1)OC)O' p3305 sg6 (lp3306 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp3307 sg10 g289 (g291 S'333333\x17\xc0' tRp3308 sg11 g294 sg13 S' 4-methyl-2-methoxyphenol' p3309 ssS'mobley_4013838' p3310 (dp3311 g4 S'CC(C)C(=O)C(C)C' p3312 sg6 (lp3313 g19 asg9 F0.59999999999999998 sg10 F-2.7400000000000002 sg11 g20 sg13 S' 2,4-dimethylpentan-3-one' p3314 ssS'mobley_8883511' p3315 (dp3316 g4 S'Cc1ccccc1C=O' p3317 sg6 (lp3318 g19 asg9 g289 (g291 S'\x9a\x99\x99\x99\x99\x99\xb9?' tRp3319 sg10 g289 (g291 S'q=\n\xd7\xa3p\x0f\xc0' tRp3320 sg11 g294 sg13 S' 2-methylbenzaldehyde' p3321 ssS'mobley_7732703' p3322 (dp3323 g4 S'C(F)(F)(F)Br' p3324 sg6 (lp3325 g19 asg9 F0.59999999999999998 sg10 F1.79 sg11 g20 sg13 S' bromo-trifluoro-methane' p3326 ssS'mobley_3639400' p3327 (dp3328 g4 S'CCCCCl' p3329 sg6 (lp3330 g19 asg9 F0.59999999999999998 sg10 F-0.16 sg11 g20 sg13 S' 1-chlorobutane' p3331 ssS'mobley_9185328' p3332 (dp3333 g4 S'CCCN' p3334 sg6 (lp3335 g19 asg9 F0.59999999999999998 sg10 F-4.3899999999999997 sg11 g20 sg13 S' propan-1-amine' p3336 ssS'mobley_3105103' p3337 (dp3338 g4 S'Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl' p3339 sg6 (lp3340 g19 asg9 F1.9299999999999999 sg10 F-11.140000000000001 sg11 g107 sg13 S' terbacil' p3341 ssS'mobley_8337977' p3342 (dp3343 g4 S'CC(C)CC(=O)C' p3344 sg6 (lp3345 g19 asg9 F0.59999999999999998 sg10 F-3.0499999999999998 sg11 g20 sg13 S' 4-methylpentan-2-one' p3346 ssS'mobley_5347550' p3347 (dp3348 g4 S'COC(C(Cl)Cl)(F)F' p3349 sg6 (lp3350 g19 asg9 F0.59999999999999998 sg10 F-1.1200000000000001 sg11 g20 sg13 S' methoxyflurane' p3351 ssS'mobley_1733799' p3352 (dp3353 g4 S'c1cc(ccc1O)Br' p3354 sg6 (lp3355 g19 aS'Experimental value updated 10/22/13 from J. Peter Guthrie (University of Western Ontario) taken as a weighted average of the values -7.13 from a Cabani review, and -5.24 from experimental data from Parsons, Rochester, and Wood (see reference). The weighting gives preference to the latter since it gives source data.\n' p3356 asg9 F0.82999999999999996 sg10 F-5.8499999999999996 sg11 S'10.1039/J29710000533 and 10.1007/BF00646936' p3357 sg13 S' 4-bromophenol' p3358 ssS'mobley_5494918' p3359 (dp3360 g4 S'C(=C(F)F)(C(F)(F)F)F' p3361 sg6 (lp3362 S'Updated correcting an error in the Rizzo/Mobley sets that had arisen from confusing the abbreviation HFP with hexafluoropropan-2-ol versus hexafluoropropene. Reference: Wilhelm, E., Battino, R., Wilcock, R. J., Chem. Rev. 1977, 77, 223-262.\n' p3363 ag19 asg9 F0.59999999999999998 sg10 F2.9300000000000002 sg11 S'10.1021/cr60306a003' p3364 sg13 S' 1,1,2,3,3,3-hexafluoroprop-1-ene' p3365 ssS'mobley_7010316' p3366 (dp3367 g4 S'C1CCC(CC1)O' p3368 sg6 (lp3369 g19 asg9 F0.59999999999999998 sg10 F-5.46 sg11 g20 sg13 S' cyclohexanol' p3370 ssS'mobley_8320545' p3371 (dp3372 g4 S'CC[N+](=O)[O-]' p3373 sg6 (lp3374 g19 asg9 F0.59999999999999998 sg10 F-3.71 sg11 g20 sg13 S' 1-nitroethane' p3375 ssS'mobley_3775790' p3376 (dp3377 g4 S'Cn1cccc1' p3378 sg6 (lp3379 g19 asg9 F0.59999999999999998 sg10 F-2.8900000000000001 sg11 g20 sg13 S' 1-methylpyrrole' p3380 ssS'mobley_7157427' p3381 (dp3382 g4 S'CCCCCCCCl' p3383 sg6 (lp3384 g19 asg9 F0.59999999999999998 sg10 F0.28999999999999998 sg11 g20 sg13 S' 1-chloroheptane' p3385 ssS'mobley_2782339' p3386 (dp3387 g4 S'c1ccc2c(c1)C(=O)NC2=O' p3388 sg6 (lp3389 g19 asg9 F0.5 sg10 F-9.6099999999999994 sg11 g241 sg13 S' phthalimide' p3390 ssS'mobley_3715043' p3391 (dp3392 g4 S'Cc1ccc(c2c1cccc2)C' p3393 sg6 (lp3394 g19 asg9 F0.59999999999999998 sg10 F-2.8199999999999998 sg11 g20 sg13 S' 1,4-dimethylnaphthalene' p3395 ssS'mobley_5263791' p3396 (dp3397 g4 S'CCc1cccc2c1cccc2' p3398 sg6 (lp3399 g19 asg9 F0.59999999999999998 sg10 F-2.3999999999999999 sg11 g20 sg13 S' 1-ethylnaphthalene' p3400 ss.