| Compound ID,measured log(solubility:mol/L),ESOL predicted log(solubility:mol/L),SMILES,SELFIES,InChI | |
| "1,1,1,2-Tetrachloroethane",-2.18,-2.794,ClCC(Cl)(Cl)Cl,[Cl][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2" | |
| "1,1,1-Trichloroethane",-2.0,-2.232,CC(Cl)(Cl)Cl,[C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3" | |
| "1,1,2,2-Tetrachloroethane",-1.74,-2.549,ClC(Cl)C(Cl)Cl,[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl],InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H | |
| "1,1,2-Trichloroethane",-1.48,-1.961,ClCC(Cl)Cl,[Cl][C][C][Branch1][C][Cl][Cl],"InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2" | |
| "1,1,2-Trichlorotrifluoroethane",-3.04,-3.077,FC(F)(Cl)C(F)(Cl)Cl,[F][C][Branch1][C][F][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][Cl][Cl],"InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8" | |
| "1,1-Dichloroethane",-1.29,-1.576,CC(Cl)Cl,[C][C][Branch1][C][Cl][Cl],"InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3" | |
| "1,1-Dichloroethylene",-1.64,-1.939,ClC(=C)Cl,[Cl][C][=Branch1][C][=C][Cl],InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 | |
| "1,1-Diethoxyethane ",-0.43,-0.899,CCOC(C)OCC,[C][C][O][C][Branch1][C][C][O][C][C],"InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3" | |
| "1,2,3,4-Tetrachlorobenzene",-4.57,-4.546,Clc1ccc(Cl)c(Cl)c1Cl,[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H | |
| "1,2,3,4-Tetrahydronapthalene",-4.37,-3.447,C1CCc2ccccc2C1,[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],"InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2" | |
| "1,2,3,5-Tetrachlorobenzene",-4.63,-4.621,Clc1cc(Cl)c(Cl)c(Cl)c1,[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2],InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H | |
| "1,2,3-Trichlorobenzene",-4.0,-4.008,Clc1cccc(Cl)c1Cl,[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H | |
| "1,2,3-Trimethylbenzene ",-3.2,-3.312,Cc1cccc(C)c1C,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C],"InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3" | |
| "1,2,4,5-Tetrabromobenzene",-6.98,-6.001,Brc1cc(Br)c(Br)cc1Br,[Br][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br],InChI=1S/C6H2Br4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H | |
| "1,2,4,5-Tetrachlorobenzene",-5.56,-4.621,Clc1cc(Cl)c(Cl)cc1Cl,[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H | |
| "1,2,4,5-Tetramethylbenzene",-4.59,-3.664,Cc1cc(C)c(C)cc1C,[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C],"InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3" | |
| "1,2,4-tribromobenzene",-4.5,-5.144,c1(Br)c(Br)cc(Br)cc1,[C][Branch1][C][Br][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch2],InChI=1S/C6H3Br3/c7-4-1-2-5(8)6(9)3-4/h1-3H | |
| "1,2,4-Trichlorobenzene",-3.59,-4.083,Clc1ccc(Cl)c(Cl)c1,[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H | |
| "1,2,4-Trimethylbenzene",-3.31,-3.343,Cc1ccc(C)c(C)c1,[C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],"InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" | |
| "1,2-Benzenediol",0.62,-1.635,Oc1ccccc1O,[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" | |
| "1,2-Dibromobenzene",-3.5,-4.172,Brc1ccccc1Br,[Br][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H | |
| "1,2-Dibromoethane",-1.68,-2.102,BrCCBr,[Br][C][C][Br],InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 | |
| "1,2-Dichlorobenzene",-3.05,-3.482,Clc1ccccc1Cl,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H | |
| "1,2-Dichloroethane",-1.06,-1.374,ClCCCl,[Cl][C][C][Cl],InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 | |
| "1,2-Dichloropropane",-1.6,-1.794,CC(Cl)CCl,[C][C][Branch1][C][Cl][C][Cl],"InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3" | |
| "1,2-Dichlorotetrafluoroethane",-2.74,-2.697,FC(F)(Cl)C(F)(F)Cl,[F][C][Branch1][C][F][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][Cl],"InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" | |
| "1,2-Diethoxyethane ",-0.77,-0.833,CCOCCOCC,[C][C][O][C][C][O][C][C],"InChI=1S/C6H14O2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3" | |
| "1,2-Diethylbenzene",-3.28,-3.601,CCc1ccccc1CC,[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C],"InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3" | |
| "1,2-Dinitrobenzene",-3.1,-2.281,O=N(=O)c1ccccc1N(=O)=O,[O][=N][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H | |
| "1,2-Propylene oxide",-0.59,-0.358,CC1CO1,[C][C][C][O][Ring1][Ring1],"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3" | |
| "1,3,5-Tribromobenzene",-5.6,-5.27,Brc1cc(Br)cc(Br)c1,[Br][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2],InChI=1S/C6H3Br3/c7-4-1-5(8)3-6(9)2-4/h1-3H | |
| "1,3,5-Trichlorobenzene",-4.48,-4.159,Clc1cc(Cl)cc(Cl)c1,[Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H | |
| "1,3,5-Trimethylbenzene ",-3.4,-3.375,Cc1cc(C)cc(C)c1,[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],"InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" | |
| "1,3,5-Trinitrobenzene",-2.89,-2.324,O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,[O][=N][=Branch1][C][=O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][N][=Branch1][C][=O][=O],InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H | |
| "1,3-Benzenediol",0.81,-1.59,Oc1cccc(O)c1,[O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H" | |
| "1,3-Butadiene",-1.87,-1.376,C=CC=C,[C][=C][C][=C],"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2" | |
| "1,3-Dibromobenzene",-3.54,-4.298,Brc1cccc(Br)c1,[Br][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H | |
| "1,3-Dichlorobenzene",-3.04,-3.558,Clc1cccc(Cl)c1,[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H | |
| "1,3-Dichloropropane",-1.62,-1.618,ClCCCCl,[Cl][C][C][C][Cl],InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2 | |
| "1,3-diethylthiourea",-1.46,-1.028,CCNC(=S)NCC,[C][C][N][C][=Branch1][C][=S][N][C][C],"InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)" | |
| "1,3-Difluorobenzene",-2.0,-2.636,Fc1cccc(F)c1,[F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H | |
| "1,3-Dimethylnaphthalene",-4.29,-4.147,Cc1cc(C)c2ccccc2c1,[C][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O],"InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3" | |
| "1,3-Dinitrobenzene",-2.29,-2.281,O=N(=O)c1cccc(c1)N(=O)=O,[O][=N][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H | |
| "1,4-Benzenediol",-0.17,-1.59,Oc1ccc(O)cc1,[O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H" | |
| "1,4-Cyclohexadiene",-2.06,-1.842,C1C=CCC=C1,[C][C][=C][C][C][=C][Ring1][=Branch1],"InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2" | |
| "1,4-Dibromobenzene",-4.07,-4.298,Brc1ccc(Br)cc1,[Br][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H | |
| "1,4-Dichlorobenzene",-3.27,-3.558,Clc1ccc(Cl)cc1,[Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H | |
| "1,4-Diethylbenzene ",-3.75,-3.633,CCc1ccc(CC)cc1,[C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2],"InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3" | |
| "1,4-Difluorobenzene",-1.97,-2.636,Fc1ccc(F)cc1,[F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H | |
| "1,4-Dimethylnaphthalene ",-4.14,-4.147,Cc1ccc(C)c2ccccc12,[C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],"InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" | |
| "1,4-Dinitrobenzene",-3.39,-2.281,O=N(=O)c1ccc(cc1)N(=O)=O,[O][=N][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H | |
| "1,4-Pentadiene ",-2.09,-1.758,C=CCC=C,[C][=C][C][C][=C],"InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2" | |
| "1,5-Dimethlnapthalene",-4.679,-4.147,Cc1cccc2c(C)cccc12,[C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][O][Ring1][#Branch1],"InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3" | |
| "1,5-Hexadiene ",-2.68,-2.112,C=CCCC=C,[C][=C][C][C][C][=C],"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2" | |
| "1,7-phenantroline",-2.68,-2.994,c1cnc2c(c1)ccc3ncccc23,[C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1],InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H | |
| "1,8-Cineole",-1.74,-2.579,CC12CCC(CC1)C(C)(C)O2,[C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2],"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3" | |
| 17a-Methyltestosterone,-3.999,-4.073,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,[C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C],"InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3" | |
| 1-Bromo-2-methylpropane,-2.43,-2.288,CC(C)CBr,[C][C][Branch1][C][C][C][Br],"InChI=1S/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3" | |
| 1-Bromobutane,-2.37,-2.303,CCCCBr,[C][C][C][C][Br],"InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3" | |
| 1-Bromoheptane,-4.43,-3.366,CCCCCCCBr,[C][C][C][C][C][C][C][Br],"InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3" | |
| 1-Bromohexane,-3.81,-3.012,CCCCCCBr,[C][C][C][C][C][C][Br],"InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3" | |
| 1-Bromonapthalene,-4.35,-4.434,Brc1cccc2ccccc12,[Br][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],InChI=1S/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | |
| 1-Bromooctane,-5.06,-3.721,CCCCCCCCBr,[C][C][C][C][C][C][C][C][Br],"InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3" | |
| 1-Bromopentane,-3.08,-2.658,CCCCCBr,[C][C][C][C][C][Br],"InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3" | |
| 1-Bromopropane,-1.73,-1.949,CCCBr,[C][C][C][Br],"InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3" | |
| 1-Butanol,0.0,-0.688,CCCCO,[C][C][C][C][O],"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" | |
| 1-Butene,-1.94,-1.655,CCC=C,[C][C][C][=C],"InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" | |
| 1-Butyne,-1.24,-1.092,CCC#C,[C][C][C][#C],"InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3" | |
| 1-Chloro-2-bromoethane,-1.32,-1.738,ClCCBr,[Cl][C][C][Br],InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2 | |
| 1-Chloro-2-methylpropane,-2.0,-1.924,ClCC(C)C,[Cl][C][C][Branch1][C][C][C],"InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3" | |
| 1-Chlorobutane,-2.03,-1.94,CCCCCl,[C][C][C][C][Cl],"InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" | |
| 1-Chloroheptane,-4.0,-3.003,CCCCCCCCl,[C][C][C][C][C][C][C][Cl],"InChI=1S/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3" | |
| 1-Chlorohexane,-3.12,-2.648,CCCCCCCl,[C][C][C][C][C][C][Cl],"InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3" | |
| 1-Chloronapthalene,-3.93,-4.063,Clc1cccc2ccccc12,[Cl][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | |
| 1-Chloropentane,-2.73,-2.294,CCCCCCl,[C][C][C][C][C][Cl],"InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3" | |
| 1-Chloropropane,-1.47,-1.585,CCCCl,[C][C][C][Cl],"InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3" | |
| 1-Decanol,-3.63,-2.814,CCCCCCCCCCO,[C][C][C][C][C][C][C][C][C][C][O],"InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" | |
| 1-Decene,-5.51,-3.781,CCCCCCCCC=C,[C][C][C][C][C][C][C][C][C][=C],"InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3" | |
| 1-Dodecanol,-4.8,-3.523,CCCCCCCCCCCCO,[C][C][C][C][C][C][C][C][C][C][C][C][O],"InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" | |
| 1-Ethylnaphthalene ,-4.17,-4.1,CCc1cccc2ccccc12,[C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],"InChI=1S/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3" | |
| 1-Heptanol,-1.81,-1.751,CCCCCCCO,[C][C][C][C][C][C][C][O],"InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3" | |
| 1-Heptene,-3.73,-2.718,CCCCCC=C,[C][C][C][C][C][C][=C],"InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3" | |
| 1-Heptyne,-3.01,-2.155,CCCCCC#C,[C][C][C][C][C][C][#C],"InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3" | |
| 1-Hexadecanol,-7.0,-4.94,CCCCCCCCCCCCCCCCO,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],"InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3" | |
| 1-Hexanol,-1.24,-1.397,CCCCCCO,[C][C][C][C][C][C][O],"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" | |
| 1-Hexene,-3.23,-2.364,CCCCC=C,[C][C][C][C][C][=C],"InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3" | |
| 1-Hexene-3-ol,-0.59,-1.199,CCCC(O)C=C,[C][C][C][C][Branch1][C][O][C][=C],"InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3" | |
| 1-Hexyne ,-2.36,-1.801,CCCCC#C,[C][C][C][C][C][#C],"InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3" | |
| 1-Iodobutane,-2.96,-2.841,CCCCI,[C][C][C][C][I],"InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3" | |
| 1-Iodoheptane,-4.81,-3.904,CCCCCCCI,[C][C][C][C][C][C][C][I],"InChI=1S/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3" | |
| 1-Iodonapthalene,-4.55,-4.889,Ic1cccc2ccccc12,[I][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],InChI=1S/C10H7I/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | |
| 1-Iodopropane,-2.29,-2.486,CCCI,[C][C][C][I],"InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3" | |
| 1-Methylcyclohexene ,-3.27,-2.574,CC1=CCCCC1,[C][C][=C][C][C][C][C][Ring1][=Branch1],"InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3" | |
| 1-Methylfluorene,-5.22,-4.478,Cc1cccc2c1Cc3ccccc32,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],"InChI=1S/C14H12/c1-10-5-4-8-13-12-7-3-2-6-11(12)9-14(10)13/h2-8H,9H2,1H3" | |
| 1-Methylnaphthalene,-3.7,-3.802,Cc1cccc2ccccc12,[C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],"InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3" | |
| 1-Methylphenanthrene,-5.85,-4.87,Cc1cccc2c1ccc3ccccc32,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],"InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3" | |
| 1-methyluracil,-0.807,-0.375,Cn1ccc(=O)[nH]c1=O,[C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O],"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)" | |
| 1-Napthol,-2.22,-3.08,Oc1cccc2ccccc12,[O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H" | |
| 1-Napthylamine,-1.92,-2.721,Nc1cccc2ccccc12,[N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2" | |
| 1-Nitronapthalene,-3.54,-3.414,O=N(=O)c1cccc2ccccc12,[O][=N][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | |
| 1-Nitropropane,-0.8,-0.816,CCCN(=O)=O,[C][C][C][N][=Branch1][C][=O][=O],"InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3" | |
| 1-Nonanol,-3.01,-2.46,CCCCCCCCCO,[C][C][C][C][C][C][C][C][C][O],"InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3" | |
| 1-Nonene ,-5.05,-3.427,CCCCCCCC=C,[C][C][C][C][C][C][C][C][=C],"InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3" | |
| 1-Nonyne ,-4.24,-2.864,CCCCCCCC#C,[C][C][C][C][C][C][C][C][#C],"InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3" | |
| 1-Octadecanol,-8.4,-5.649,CCCCCCCCCCCCCCCCCCO,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],"InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3" | |
| 1-Octanol,-2.39,-2.105,CCCCCCCCO,[C][C][C][C][C][C][C][C][O],"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" | |
| 1-Octene ,-4.44,-3.073,CCCCCCC=C,[C][C][C][C][C][C][C][=C],"InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3" | |
| 1-Octyne ,-3.66,-2.509,CCCCCCC#C,[C][C][C][C][C][C][C][#C],"InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3" | |
| 1-Pentadecanol,-6.35,-4.586,CCCCCCCCCCCCCCCO,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],"InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3" | |
| 1-Pentanol,-0.6,-1.042,CCCCCO,[C][C][C][C][C][O],"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" | |
| 1-Pentene ,-2.68,-2.01,CCCC=C,[C][C][C][C][=C],"InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3" | |
| 1-Pentyne,-1.64,-1.446,CCCC#C,[C][C][C][C][#C],"InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3" | |
| 1-Phenylethanol,-0.92,-1.919,CC(O)c1ccccc1,[C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3" | |
| 1-Propanol,0.62,-0.334,CCCO,[C][C][C][O],"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3" | |
| 1-Tetradecanol,-5.84,-4.231,CCCCCCCCCCCCCCO,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],"InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3" | |
| "2,2',3,3',4,4',5,5'-PCB",-9.16,-8.468,Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,[Cl][C][=C][C][=Branch1][=N][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H | |
| "2,2',3,3'-PCB",-7.28,-6.079,Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,[Cl][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],InChI=1S/C12H6Cl4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6H | |
| "2,2',3,4,4',5',6-PCB",-7.92,-7.898,Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,[Cl][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H | |
| "2,2',3,4,5,5',6-PCB",-8.94,-7.898,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,[Cl][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H | |
| "2,2',3,4,5,5'-PCB",-7.68,-7.343,Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,[Cl][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H | |
| "2,2,3-Trimethylbutane",-4.36,-2.922,CC(C)C(C)(C)C,[C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3" | |
| "2,2,4,6,6'-PCB",-7.32,-6.545,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],InChI=1S/C12H5Cl5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H | |
| "2,2,4-Trimethylpentane",-4.74,-3.276,CC(C)CC(C)(C)C,[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3" | |
| "2,2,5-Trimethylhexane",-5.05,-3.631,CC(C)CCC(C)(C)C,[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3" | |
| "2,2-Dimethyl-1-butanol",-1.04,-1.365,CCC(C)(C)CO,[C][C][C][Branch1][C][C][Branch1][C][C][C][O],"InChI=1S/C6H14O/c1-4-6(2,3)5-7/h7H,4-5H2,1-3H3" | |
| "2,2-Dimethylbutane",-3.55,-2.584,CCC(C)(C)C,[C][C][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3" | |
| "2,2-Dimethylpentane",-4.36,-2.938,CCCC(C)(C)C,[C][C][C][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3" | |
| "2,2-Dimethylpentanol",-1.52,-1.719,CCCC(C)(C)CO,[C][C][C][C][Branch1][C][C][Branch1][C][C][C][O],"InChI=1S/C7H16O/c1-4-5-7(2,3)6-8/h8H,4-6H2,1-3H3" | |
| "2,2-Dimethylpropanol",-0.4,-1.011,CC(C)(C)CO,[C][C][Branch1][C][C][Branch1][C][C][C][O],"InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3" | |
| "2,3',4',5-PCB",-7.25,-6.312,Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,[Cl][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],InChI=1S/C12H6Cl4/c13-8-2-4-10(14)9(6-8)7-1-3-11(15)12(16)5-7/h1-6H | |
| "2,3,4,5-Tetrachlorophenol",-3.15,-4.335,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],"InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H" | |
| "2,3,4,6-Tetrachlorophenol",-3.1,-4.203,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],"InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H" | |
| "2,3,4-Trichlorophenol",-2.67,-3.705,Oc1ccc(Cl)c(Cl)c1Cl,[O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],"InChI=1S/C6H3Cl3O/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H" | |
| "2,3,4-Trimethylpentane",-4.8,-3.276,CC(C)C(C)C(C)C,[C][C][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][C],"InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3" | |
| "2,3,5,6-Tetrachlorophenol",-3.37,-4.203,Oc1c(Cl)c(Cl)cc(Cl)c1Cl,[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],"InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H" | |
| "2,3,5-Trichlorophenol",-2.67,-3.78,Oc1cc(Cl)cc(Cl)c1Cl,[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H" | |
| "2,3,6-Trichlorophenol",-2.64,-3.572,Oc1c(Cl)ccc(Cl)c1Cl,[O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],"InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H" | |
| "2,3-Dichloronitrobenzene",-3.48,-3.322,O=N(=O)c1c(Cl)c(Cl)ccc1,[O][=N][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][=C][Ring1][Branch2],InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H | |
| "2,3-Dichlorophenol",-1.3,-3.144,Oc1cccc(Cl)c1Cl,[O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H" | |
| "2,3-Dimethyl-1,3-Butadiene",-2.4,-2.052,CC(=C)C(=C)C,[C][C][=Branch1][C][=C][C][=Branch1][C][=C][C],"InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3" | |
| "2,3-Dimethylbutane",-3.65,-2.584,CC(C)C(C)C,[C][C][Branch1][C][C][C][Branch1][C][C][C],"InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3" | |
| "2,3-Dimethylnaphthalene",-4.72,-4.116,Cc1cc2ccccc2cc1C,[C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C],"InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3" | |
| "2,3-Dimethylpentane",-4.28,-2.938,CCC(C)C(C)C,[C][C][C][Branch1][C][C][C][Branch1][C][C][C],"InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3" | |
| "2,3-Dimethylpyridine",0.38,-2.067,Cc1cccnc1C,[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C],"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3" | |
| "2,4,5-Trichlorophenol ",-2.21,-3.78,Oc1cc(Cl)c(Cl)cc1Cl,[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],"InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" | |
| "2,4,6-Trichlorophenol",-2.34,-3.648,Oc1c(Cl)cc(Cl)cc1Cl,[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" | |
| "2,4,6-Trimethylphenol",-2.05,-2.941,Cc1cc(C)c(O)c(C)c1,[C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2],"InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3" | |
| "2,4,6-Trinitrotoluene",-3.22,-2.606,Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,[C][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][N][=Branch1][C][=O][=O][N][=Branch1][C][=O][=O],"InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3" | |
| "2,4-Dichlorophenol ",-1.55,-3.22,Oc1ccc(Cl)cc1Cl,[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],"InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" | |
| "2,4-Dimethyl-2-pentanol ",-0.92,-1.647,CC(C)CC(C)(C)O,[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O],"InChI=1S/C7H16O/c1-6(2)5-7(3,4)8/h6,8H,5H2,1-4H3" | |
| "2,4-Dimethyl-3-pentanol",-1.22,-1.647,CC(C)C(O)C(C)C,[C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C],"InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3" | |
| "2,4-Dimethyl-3-pentanone",-1.3,-1.752,CC(C)C(=O)C(C)C,[C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C],"InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3" | |
| "2,4-Dimethylpentane",-4.26,-2.938,CC(C)CC(C)C,[C][C][Branch1][C][C][C][C][Branch1][C][C][C],"InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3" | |
| "2,4-Dimethylphenol",-1.19,-2.621,Cc1ccc(O)c(C)c1,[C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2],"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3" | |
| "2,4-Dimethylpyridine",0.38,-2.098,Cc1ccnc(C)c1,[C][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1],"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3" | |
| "2,4-Dinitrotoluene",-2.82,-2.604,Cc1ccc(cc1N(=O)=O)N(=O)=O,[C][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][N][=Branch1][C][=O][=O],"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3" | |
| "2,6-Dichlorophenol",-1.79,-3.012,Oc1c(Cl)cccc1Cl,[O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" | |
| "2,6-Dimethylnaphthalene ",-4.89,-4.147,Cc1ccc2cc(C)ccc2c1,[C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=C][Ring1][O],"InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3" | |
| "2,6-Dimethylphenol",-1.29,-2.589,Cc1cccc(C)c1O,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O],"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3" | |
| "2,6-Dimethylpyridine",0.45,-2.098,Cc1cccc(C)n1,[C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1],"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3" | |
| "2,6-Dinitrotoluene",-3.0,-2.553,Cc1c(cccc1N(=O)=O)N(=O)=O,[C][C][=C][Branch1][N][C][=C][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][N][=Branch1][C][=O][=O],"InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3" | |
| 2-Bromonapthalene,-4.4,-4.434,Brc1ccc2ccccc2c1,[Br][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],InChI=1S/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H | |
| 2-Bromopropane,-1.59,-1.949,CC(C)Br,[C][C][Branch1][C][C][Br],"InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3" | |
| 2-Bromotoluene,-2.23,-3.667,Cc1ccccc1Br,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],"InChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3" | |
| 2-Butanone,0.52,-0.491,CCC(=O)C,[C][C][C][=Branch1][C][=O][C],"InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3" | |
| 2-butenal,0.32,-0.604,CC=CC=O,[C][C][=C][C][=O],"InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3" | |
| 2-Butoxyethanol,-0.42,-0.775,CCCCOCCO,[C][C][C][C][O][C][C][O],"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3" | |
| 2-Chloro-2-methylbutane,-2.51,-2.278,CCC(C)(C)Cl,[C][C][C][Branch1][C][C][Branch1][C][C][Cl],"InChI=1S/C5H11Cl/c1-4-5(2,3)6/h4H2,1-3H3" | |
| 2-Chloroanisole,-2.46,-2.912,COc1ccccc1Cl,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],"InChI=1S/C7H7ClO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3" | |
| 2-Chlorobiphenyl,-4.54,-4.528,Clc1ccccc1c2ccccc2,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H | |
| 2-Chlorobutane,-1.96,-1.94,CCC(C)Cl,[C][C][C][Branch1][C][C][Cl],"InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3" | |
| 2-Chloronapthalene,-4.14,-4.063,Clc1ccc2ccccc2c1,[Cl][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],InChI=1S/C10H7Cl/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H | |
| 2-Chlorophenol,-1.06,-2.553,Oc1ccccc1Cl,[O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H" | |
| 2-Chloropropane,-1.41,-1.585,CC(C)Cl,[C][C][Branch1][C][C][Cl],"InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3" | |
| 2-Chlorotoluene,-3.52,-3.297,Cc1ccccc1Cl,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],"InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3" | |
| 2-Decanone,-3.3,-2.617,CCCCCCCCC(=O)C,[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C],"InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3" | |
| 2-Ethyl pyridine,0.51,-2.051,CCc1ccccn1,[C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],"InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3" | |
| 2-Ethyl-1-butanol,-1.17,-1.381,CCC(CC)CO,[C][C][C][Branch1][Ring1][C][C][C][O],"InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3" | |
| 2-Ethyl-1-hexanol,-2.11,-2.089,CCCCC(CC)CO,[C][C][C][C][C][Branch1][Ring1][C][C][C][O],"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3" | |
| 2-Ethyl-2-hexanal,-2.46,-2.081,CCCC=C(CC)C=O,[C][C][C][C][=C][Branch1][Ring1][C][C][C][=O],"InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3" | |
| 2-Ethylbutanal,-1.52,-1.523,CCC(CC)C=O,[C][C][C][Branch1][Ring1][C][C][C][=O],"InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3" | |
| 2-Ethylhexanal,-2.13,-2.232,CCCCC(CC)C=O,[C][C][C][C][C][Branch1][Ring1][C][C][C][=O],"InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3" | |
| 2-Ethylnaphthalene,-4.29,-4.1,CCc1ccc2ccccc2c1,[C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],"InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3" | |
| 2-Ethyltoluene,-3.21,-3.296,CCc1ccccc1C,[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],"InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3" | |
| 2-Heptanol ,-1.55,-1.678,CCCCCC(C)O,[C][C][C][C][C][C][Branch1][C][C][O],"InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3" | |
| 2-Heptanone,-1.45,-1.554,CCCCCC(=O)C,[C][C][C][C][C][C][=Branch1][C][=O][C],"InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3" | |
| 2-Hexanol,-0.89,-1.324,CCCCC(C)O,[C][C][C][C][C][Branch1][C][C][O],"InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3" | |
| 2-Hexanone,-0.8,-1.2,CCCCC(=O)C,[C][C][C][C][C][=Branch1][C][=O][C],"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3" | |
| 2-hydroxypteridine,-1.947,-1.404,Oc2ncc1nccnc1n2,[O][C][=N][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)" | |
| 2-Hydroxypyridine,1.02,-1.655,Oc1ccccn1,[O][C][=C][C][=C][C][=N][Ring1][=Branch1],"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)" | |
| 2-Iodopropane,-2.09,-2.486,CC(C)I,[C][C][Branch1][C][C][I],"InChI=1S/C3H7I/c1-3(2)4/h3H,1-2H3" | |
| 2-Isopropyltoluene,-3.76,-3.585,CC(C)c1ccccc1C,[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],"InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3" | |
| 2-methoxypteridine,-1.11,-1.589,COc2ncc1nccnc1n2,[C][O][C][=N][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],"InChI=1S/C7H6N4O/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-4H,1H3" | |
| 2-Methy-2-Butene,-2.56,-1.994,CC=C(C)C,[C][C][=C][Branch1][C][C][C],"InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3" | |
| "2-Methyl-1,3-Butadiene ",-2.03,-1.714,CC(=C)C=C,[C][C][=Branch1][C][=C][C][=C],"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3" | |
| 2-Methyl-1-Butene,-2.73,-1.994,CCC(=C)C,[C][C][C][=Branch1][C][=C][C],"InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3" | |
| 2-Methyl-1-Pentene,-3.03,-2.348,CCCC(=C)C,[C][C][C][C][=Branch1][C][=C][C],"InChI=1S/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3" | |
| 2-Methyl-2-heptanol,-1.72,-2.017,CCCCCC(C)(C)O,[C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O],"InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3" | |
| 2-Methyl-2-hexanol,-1.08,-1.663,CCCCC(C)(C)O,[C][C][C][C][C][Branch1][C][C][Branch1][C][C][O],"InChI=1S/C7H16O/c1-4-5-6-7(2,3)8/h8H,4-6H2,1-3H3" | |
| 2-Methyl-2-pentanol,-0.49,-1.308,CCCC(C)(C)O,[C][C][C][C][Branch1][C][C][Branch1][C][C][O],"InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3" | |
| 2-Methyl-3-pentanol,-0.7,-1.308,CCC(O)C(C)C,[C][C][C][Branch1][C][O][C][Branch1][C][C][C],"InChI=1S/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3" | |
| 2-Methylanthracene,-6.96,-4.87,Cc1ccc2cc3ccccc3cc2c1,[C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],"InChI=1S/C15H12/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11/h2-10H,1H3" | |
| 2-Methylbutan-2-ol,0.15,-0.954,CCC(C)(C)O,[C][C][C][Branch1][C][C][Branch1][C][C][O],"InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" | |
| 2-Methylbutane,-3.18,-2.245,CCC(C)C,[C][C][C][Branch1][C][C][C],"InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3" | |
| 2-Methylbutanol,-0.47,-1.027,CCC(C)CO,[C][C][C][Branch1][C][C][C][O],"InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" | |
| 2-Methylheptane,-5.08,-3.308,CCCCCC(C)C,[C][C][C][C][C][C][Branch1][C][C][C],"InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3" | |
| 2-Methylnapthalene,-3.77,-3.802,Cc1ccc2ccccc2c1,[C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],"InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3" | |
| 2-Methylpentane,-3.74,-2.6,CCCC(C)C,[C][C][C][C][Branch1][C][C][C],"InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3" | |
| 2-Methylpentanol,-1.11,-1.381,CCCC(C)CO,[C][C][C][C][Branch1][C][C][C][O],"InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3" | |
| 2-Methylphenanthrene,-5.84,-4.87,Cc1ccc2c(ccc3ccccc32)c1,[C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][=C],"InChI=1S/C15H12/c1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15/h2-10H,1H3" | |
| 2-Methylphenol,-0.62,-2.281,Cc1ccccc1O,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3" | |
| 2-Methylpropan-1-ol,0.1,-0.672,CC(C)CO,[C][C][Branch1][C][C][C][O],"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3" | |
| 2-Methylpropane,-2.55,-1.891,CC(C)C,[C][C][Branch1][C][C][C],"InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3" | |
| 2-Methylpropene,-2.33,-1.573,CC(=C)C,[C][C][=Branch1][C][=C][C],"InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3" | |
| 2-methylpteridine,-0.12,-1.24,Cc2ncc1nccnc1n2,[C][C][=N][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],"InChI=1S/C7H6N4/c1-5-10-4-6-7(11-5)9-3-2-8-6/h2-4H,1H3" | |
| 2-Methyltetrahydrofurane,0.11,-1.034,CC1CCCO1,[C][C][C][C][C][O][Ring1][Branch1],"InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3" | |
| 2-Napthol,-2.28,-3.08,Oc1ccc2ccccc2c1,[O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H" | |
| 2-Nitropropane,-0.62,-0.743,CC(C)N(=O)=O,[C][C][Branch1][C][C][N][=Branch1][C][=O][=O],"InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3" | |
| 2-Nonanol,-2.74,-2.387,CCCCCCCC(C)O,[C][C][C][C][C][C][C][C][Branch1][C][C][O],"InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3" | |
| 2-Nonanone,-2.58,-2.263,CCCCCCCC(=O)C,[C][C][C][C][C][C][C][C][=Branch1][C][=O][C],"InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3" | |
| 2-Octanol,-2.09,-2.033,CCCCCCC(C)O,[C][C][C][C][C][C][C][Branch1][C][C][O],"InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3" | |
| 2-Octanone,-2.05,-1.909,CCCCCCC(=O)C,[C][C][C][C][C][C][C][=Branch1][C][=O][C],"InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3" | |
| 2-Pentanol,-0.29,-0.97,CCCC(C)O,[C][C][C][C][Branch1][C][C][O],"InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3" | |
| 2-Pentanone,-0.19,-0.846,CCCC(=O)C,[C][C][C][C][=Branch1][C][=O][C],"InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3" | |
| 2-Phenoxyethanol,-0.7,-1.761,OCCOc1ccccc1,[O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2" | |
| 2-Propanol,0.43,-0.261,CC(C)O,[C][C][Branch1][C][C][O],"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3" | |
| 2-pyrrolidone,1.07,0.243,O=C1CCCN1,[O][=C][C][C][C][N][Ring1][Branch1],"InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)" | |
| 2-Undecanol,-2.94,-3.096,CCCCCCCCCC(C)O,[C][C][C][C][C][C][C][C][C][C][Branch1][C][C][O],"InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3" | |
| "3,3-Dimethyl-1-butanol",-0.5,-1.365,CC(C)(C)CCO,[C][C][Branch1][C][C][Branch1][C][C][C][C][O],"InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3" | |
| "3,3-Dimethyl-2-butanol",-0.62,-1.292,CC(O)C(C)(C)C,[C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3" | |
| "3,3-Dimethyl-2-butanone",-0.72,-1.25,CC(=O)C(C)(C)C,[C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3" | |
| "3,3-Dimethylpentane",-4.23,-2.938,CCC(C)(C)CC,[C][C][C][Branch1][C][C][Branch1][C][C][C][C],"InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3" | |
| "3,4-Dichloronitrobenzene",-3.2,-3.448,O=N(=O)c1cc(Cl)c(Cl)cc1,[O][=N][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2],InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H | |
| "3,4-Dichlorophenol",-1.25,-3.352,Oc1ccc(Cl)c(Cl)c1,[O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H" | |
| "3,4-Dimethylphenol",-1.38,-2.621,Cc1ccc(O)cc1C,[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C],"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3" | |
| "3,4-Dimethylpyridine",0.36,-2.067,Cc1ccncc1C,[C][C][=C][C][=N][C][=C][Ring1][=Branch1][C],"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3" | |
| "3,5-Dichlorophenol",-1.34,-3.428,Oc1cc(Cl)cc(Cl)c1,[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H" | |
| "3,5-Dimethylphenol",-1.4,-2.652,Cc1cc(C)cc(O)c1,[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2],"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3" | |
| "3,5-Dimethylpyridine",0.38,-2.098,Cc1cncc(C)c1,[C][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1],"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3" | |
| 3-Butanoyloxymethylphenytoin,-5.071,-3.469,O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,[O][=C][N][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][=N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C20H20N2O4/c1-2-9-17(23)26-14-22-18(24)20(21-19(22)25,15-10-5-3-6-11-15)16-12-7-4-8-13-16/h3-8,10-13H,2,9,14H2,1H3,(H,21,25)" | |
| 3-Chloroanisole,-2.78,-3.057,COc1cccc(Cl)c1,[C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],"InChI=1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3" | |
| 3-Chlorobiphenyl,-4.88,-4.685,c1c(Cl)cccc1c2ccccc2,[C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H | |
| 3-Chlorophenol,-0.7,-2.761,Oc1cccc(Cl)c1,[O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H" | |
| 3-Ethanoyloxymethylphenytoin,-4.47,-2.723,O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,[O][=C][N][Branch1][Branch2][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C18H16N2O4/c1-13(21)24-12-20-16(22)18(19-17(20)23,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,19,23)" | |
| 3-Ethyl-3-pentanol,-0.85,-1.663,CCC(O)(CC)CC,[C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][C],"InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3" | |
| 3-Heptanol ,-1.47,-1.678,CCCCC(O)CC,[C][C][C][C][C][Branch1][C][O][C][C],"InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3" | |
| 3-Heptanoyloxymethylphenytoin,-6.301,-4.496,O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,[O][=C][N][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][S][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C23H26N2O4/c1-2-3-4-11-16-20(26)29-17-25-21(27)23(24-22(25)28,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15H,2-4,11,16-17H2,1H3,(H,24,28)" | |
| 3-Hexanol,-0.8,-1.324,CCCC(O)CC,[C][C][C][C][Branch1][C][O][C][C],"InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3" | |
| 3-Hexanone,-0.83,-1.266,CCCC(=O)CC,[C][C][C][C][=Branch1][C][=O][C][C],"InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3" | |
| 3-Hexanoyloxymethylphenyltoin,-5.886,-4.153,O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,[O][=C][N][Branch1][N][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][#C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C22H24N2O4/c1-2-3-6-15-19(25)28-16-24-20(26)22(23-21(24)27,17-11-7-4-8-12-17)18-13-9-5-10-14-18/h4-5,7-14H,2-3,6,15-16H2,1H3,(H,23,27)" | |
| 3-Hexyne,-1.99,-1.933,CCC#CCC,[C][C][C][#C][C][C],"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3" | |
| 3-Methyl-1-Butene,-2.73,-1.994,CC(C)C=C,[C][C][Branch1][C][C][C][=C],"InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3" | |
| 3-Methyl-2-butanol,-0.18,-0.954,CC(C)C(C)O,[C][C][Branch1][C][C][C][Branch1][C][C][O],"InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3" | |
| 3-Methyl-2-butanone,-0.12,-0.912,CC(C)C(=O)C,[C][C][Branch1][C][C][C][=Branch1][C][=O][C],"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3" | |
| 3-Methyl-2-pentanol,-0.72,-1.381,CCC(C)CCO,[C][C][C][Branch1][C][C][C][C][O],"InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3" | |
| 3-Methyl-2-pentanol,-0.71,-1.308,CCC(C)CCO,[C][C][C][Branch1][C][C][C][C][O],"InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3" | |
| 3-Methyl-2-pentanone,-0.67,-1.266,CCC(C)C(=O)C,[C][C][C][Branch1][C][C][C][=Branch1][C][=O][C],"InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3" | |
| 3-Methyl-3-heptanol,-1.6,-2.017,CCCCC(C)(O)CC,[C][C][C][C][C][Branch1][C][C][Branch1][C][O][C][C],"InChI=1S/C8H18O/c1-4-6-7-8(3,9)5-2/h9H,4-7H2,1-3H3" | |
| 3-Methyl-3-hexanol,-0.98,-1.663,CCCC(C)(O)CC,[C][C][C][C][Branch1][C][C][Branch1][C][O][C][C],"InChI=1S/C7H16O/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3" | |
| 3-Methyl-3-pentanol,-0.36,-1.308,CCC(C)(O)CC,[C][C][C][Branch1][C][C][Branch1][C][O][C][C],"InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3" | |
| 3-Methylbutan-1-ol,-0.51,-1.027,CC(C)CCO,[C][C][Branch1][C][C][C][C][O],"InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" | |
| 3-Methylcholanthrene,-7.92,-6.311,c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2,[C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][C][C][C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring1][N][C][=C][Ring1][S],"InChI=1S/C21H16/c1-13-5-8-17-15(11-13)7-9-18-19-10-6-14-3-2-4-16(21(14)19)12-20(17)18/h2-5,7-9,11-12H,6,10H2,1H3" | |
| 3-Methylheptane,-5.16,-3.308,CCCCC(C)CC,[C][C][C][C][C][Branch1][C][C][C][C],"InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3" | |
| 3-Methylpentane,-3.68,-2.6,CCC(C)CC,[C][C][C][Branch1][C][C][C][C],"InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3" | |
| 3-Methylphenol,-0.68,-2.313,Cc1cccc(O)c1,[C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3" | |
| 3-Octanol,-1.98,-2.033,CCCCCC(O)CC,[C][C][C][C][C][C][Branch1][C][O][C][C],"InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3" | |
| 3-Octanoyloxymethylphenytoin,-6.523,-4.84,O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,[O][=C][N][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C24H28N2O4/c1-2-3-4-5-12-17-21(27)30-18-26-22(28)24(25-23(26)29,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16H,2-5,12,17-18H2,1H3,(H,25,29)" | |
| 3-Pentanol,-0.24,-0.97,CCC(O)CC,[C][C][C][Branch1][C][O][C][C],"InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3" | |
| 3-Pentanone,-0.28,-0.912,CCC(=O)CC,[C][C][C][=Branch1][C][=O][C][C],"InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3" | |
| 3-Pentanoyloxymethylphenytoin,-4.678,-3.81,O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,[O][=C][N][Branch1][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C21H22N2O4/c1-2-3-14-18(24)27-15-23-19(25)21(22-20(23)26,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,2-3,14-15H2,1H3,(H,22,26)" | |
| 3-Propanoyloxymethylphenytoin,-4.907,-3.128,O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3,[O][=C][N][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C19H18N2O4/c1-2-16(22)25-13-21-17(23)19(20-18(21)24,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,20,24)" | |
| 4-Bromophenol,-1.09,-3.132,Oc1ccc(Br)cc1,[O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H" | |
| 4-Bromotoluene,-3.19,-3.667,Cc1ccc(Br)cc1,[C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],"InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3" | |
| 4-Chloroanisole,-2.78,-3.057,COc1ccc(Cl)cc1,[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"InChI=1S/C7H7ClO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3" | |
| 4-Chlorophenol ,-0.7,-2.761,Oc1ccc(Cl)cc1,[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H" | |
| 4-Chlorotoluene,-3.08,-3.297,Cc1ccc(Cl)cc1,[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3" | |
| 4-Ethyltoluene,-3.11,-3.328,CCc1ccc(C)cc1,[C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],"InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3" | |
| 4-Heptanol,-1.4,-1.678,CCCC(O)CCC,[C][C][C][C][Branch1][C][O][C][C][C],"InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3" | |
| 4-Heptanone,-1.3,-1.62,CCCC(=O)CCC,[C][C][C][C][=Branch1][C][=O][C][C][C],"InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3" | |
| 4-hexylresorcinol,-2.59,-3.493,c1(O)cc(O)ccc1CCCCCC,[C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][C][C][C][C][C],"InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3" | |
| 4-hydroxypyridine,1.02,-1.655,Oc1ccncc1,[O][C][=C][C][=N][C][=C][Ring1][=Branch1],"InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)" | |
| 4-Isopropyltoluene,-3.77,-3.617,CC(C)c1ccc(C)cc1,[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],"InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3" | |
| 4-Methyl-2-pentanol,-0.8,-1.308,CC(C)CC(C)O,[C][C][Branch1][C][C][C][C][Branch1][C][C][O],"InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3" | |
| 4-Methyl-2-pentanone,-0.74,-1.184,CC(C)CC(=O)C,[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C],"InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3" | |
| 4-Methylbiphenyl,-4.62,-4.424,Cc1ccc(cc1)c2ccccc2,[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3" | |
| 4-Methylpentanol,-1.14,-1.381,CC(C)CCCO,[C][C][Branch1][C][C][C][C][C][O],"InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3" | |
| 4-methylpteridine,-0.466,-1.24,Cc1ncnc2nccnc12,[C][C][=N][C][=N][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],"InChI=1S/C7H6N4/c1-5-6-7(11-4-10-5)9-3-2-8-6/h2-4H,1H3" | |
| 4-Nitroacetanilide,-2.692,-2.219,CC(=O)Nc1ccc(cc1)N(=O)=O,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)" | |
| 4-Pentene-1-ol,-0.15,-0.791,OCCCC=C,[O][C][C][C][C][=C],"InChI=1S/C5H10O/c1-2-3-4-5-6/h2,6H,1,3-5H2" | |
| 5-(3-Methyl-2-butenyl)-5-ethylbarbital,-2.253,-2.126,O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][C][=C][Branch1][C][C][C],"InChI=1S/C11H16N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h5H,4,6H2,1-3H3,(H2,12,13,14,15,16)" | |
| 5-(3-Methyl-2-butenyl)-5-isoPrbarbital,-2.593,-2.465,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][=Branch1][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],"InChI=1S/C12H18N2O3/c1-7(2)5-6-12(8(3)4)9(15)13-11(17)14-10(12)16/h5,8H,6H2,1-4H3,(H2,13,14,15,16,17)" | |
| "5,5-Diallylbarbital",-2.077,-1.471,O=C1NC(=O)NC(=O)C1(CC=C)CC=C,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring2][C][C][=C][C][C][=C],"InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)" | |
| "5,5-Diisopropylbarbital",-2.766,-1.942,O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C],"InChI=1S/C10H16N2O3/c1-5(2)10(6(3)4)7(13)11-9(15)12-8(10)14/h5-6H,1-4H3,(H2,11,12,13,14,15)" | |
| "5,5-Dimethylbarbituric acid",-1.742,-0.556,O=C1NC(=O)NC(=O)C1(C)C,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C],"InChI=1S/C6H8N2O3/c1-6(2)3(9)7-5(11)8-4(6)10/h1-2H3,(H2,7,8,9,10,11)" | |
| "5,6-Dimethylchrysene",-7.01,-6.265,Cc1c(C)c2c3ccccc3ccc2c4ccccc14,[C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],"InChI=1S/C20H16/c1-13-14(2)20-17-9-4-3-7-15(17)11-12-19(20)18-10-6-5-8-16(13)18/h3-12H,1-2H3" | |
| 5-Allyl-5-ethylbarbital,-1.614,-1.368,O=C1NC(=O)NC(=O)C1(CC)CC=C,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][C][=C],"InChI=1S/C9H12N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)" | |
| 5-Allyl-5-isopropylbarbital,-1.708,-1.706,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][=Branch1][C][Branch1][C][C][C][C][C][=C],"InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)" | |
| 5-Allyl-5-methylbarbital,-1.16,-1.013,O=C1NC(=O)NC(=O)C1(C)CC=C,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C][=C],"InChI=1S/C8H10N2O3/c1-3-4-8(2)5(11)9-7(13)10-6(8)12/h3H,1,4H2,2H3,(H2,9,10,11,12,13)" | |
| 5-Allyl-5-phenylbarbital,-2.369,-2.36,O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring2][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)" | |
| 5-Ethyl-5-(3-methylbutyl)barbital,-2.658,-2.312,O=C1NC(=O)NC(=O)C1(CC)CCC(C)C,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][C][C][Branch1][C][C][C],"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)" | |
| 5-Ethyl-5-isopropylbarbituric acid,-2.148,-1.603,O=C1NC(=O)NC(=O)C1(CC)C(C)C,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][Branch1][C][C][C],"InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)" | |
| 5-Ethyl-5-phenylbarbital,-2.322,-2.272,O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)" | |
| 5-Methyl-5-ethylbarbituric acid,-1.228,-0.911,O=C1NC(=O)NC(=O)C1(C)CC,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C],"InChI=1S/C7H10N2O3/c1-3-7(2)4(10)8-6(12)9-5(7)11/h3H2,1-2H3,(H2,8,9,10,11,12)" | |
| 5-Methylchrysene,-6.59,-5.931,c1cccc2c3c(C)cc4ccccc4c3ccc12,[C][=C][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#C],"InChI=1S/C19H14/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18/h2-12H,1H3" | |
| 5-Nonanone,-2.58,-2.329,CCCCC(=O)CCCC,[C][C][C][C][C][=Branch1][C][=O][C][C][C][C],"InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3" | |
| 6-methoxypteridine,-1.139,-1.589,COc2cnc1ncncc1n2,[C][O][C][=C][N][=C][N][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],"InChI=1S/C7H6N4O/c1-12-6-3-9-7-5(11-6)2-8-4-10-7/h2-4H,1H3" | |
| 6-Methylchrysene,-6.57,-5.931,Cc1cc2c3ccccc3ccc2c4ccccc14,[C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],"InChI=1S/C19H14/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17/h2-12H,1H3" | |
| "7,12-Dimethylbenz(a)anthracene",-7.02,-6.297,Cc1c2ccccc2c(C)c3ccc4ccccc4c13,[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][Ring1][#Branch2],"InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3" | |
| 7-methoxypteridine,-0.91,-1.589,COc2cnc1cncnc1n2,[C][O][C][=C][N][=C][C][=N][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],"InChI=1S/C7H6N4O/c1-12-6-3-9-5-2-8-4-10-7(5)11-6/h2-4H,1H3" | |
| 7-methylpteridine,-0.854,-1.24,Cc2cnc1cncnc1n2,[C][C][=C][N][=C][C][=N][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],"InChI=1S/C7H6N4/c1-5-2-9-6-3-8-4-10-7(6)11-5/h2-4H,1H3" | |
| "9,10-Dimethylanthracene",-6.57,-5.228,Cc1c2ccccc2c(C)c3ccccc13,[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],"InChI=1S/C16H14/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16/h3-10H,1-2H3" | |
| 9-Methylanthracene,-5.89,-4.87,Cc1c2ccccc2cc3ccccc13,[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],"InChI=1S/C15H12/c1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13/h2-10H,1H3" | |
| Abate,-6.237,-6.678,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][C][=C][C][=C][Branch1][N][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2],"InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3" | |
| Acenapthene,-4.63,-3.792,C1Cc2cccc3cccc1c23,[C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][O][=C][Ring1][#Branch2][Ring1][=Branch1],"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2" | |
| Acenapthylene,-3.96,-3.682,C1=Cc2cccc3cccc1c23,[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][O][=C][Ring1][#Branch2][Ring1][=Branch1],InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H | |
| Acetamide,1.58,0.494,CC(=O)N,[C][C][=Branch1][C][=O][N],"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)" | |
| Acetanilide,-1.33,-1.857,CC(=O)Nc1ccccc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)" | |
| Acetonitrile,0.26,0.152,CC#N,[C][C][#N],InChI=1S/C2H3N/c1-2-3/h1H3 | |
| Acetophenone,-1.28,-2.078,CC(=O)c1ccccc1,[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" | |
| Acridine,-3.67,-3.846,c3ccc2nc1ccccc1cc2c3,[C][=C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H | |
| Acrolein,0.57,-0.184,C=CC=O,[C][=C][C][=O],"InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2" | |
| Acrylonitrile,0.15,-0.354,C=CC#N,[C][=C][C][#N],"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" | |
| Aldrin,-6.307,-5.511,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][C][C][Branch1][Branch1][C][=C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl],"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2" | |
| allicin,-0.83,-2.045,C=CCS(=O)SCC=C,[C][=C][C][S][=Branch1][C][=O][S][C][C][=C],"InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2" | |
| alloxantin,-1.99,0.919,C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O),[C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][=Branch2][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O],"InChI=1S/C8H6N4O8/c13-1-7(19,2(14)10-5(17)9-1)8(20)3(15)11-6(18)12-4(8)16/h19-20H,(H2,9,10,13,14,17)(H2,11,12,15,16,18)" | |
| Altretamine,-3.364,-2.492,CN(C)c1nc(nc(n1)N(C)C)N(C)C,[C][N][Branch1][C][C][C][=N][C][=Branch1][=N][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C],InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 | |
| Ametryn,-3.04,-3.43,CCNc1nc(NC(C)C)nc(SC)n1,[C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][N],"InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)" | |
| Aminocarb,-2.36,-2.677,CNC(=O)Oc1ccc(N(C)C)c(C)c1,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2],"InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)" | |
| Amitraz,-5.47,-5.533,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,[C][N][Branch1][#C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],"InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3" | |
| Amitrole,0.522,-0.674,Nc1nc[nH]n1,[N][C][N][=C][NH1][N][=Ring1][Branch1],"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)" | |
| Amobarbital,-2.468,-2.312,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O],"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)" | |
| ampyrone,-0.624,-1.192,Cc2c(N)c(=O)n(c1ccccc1)n2C,[C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C],"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3" | |
| Androstenedione,-3.69,-3.393,CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,[C][C][C][C][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],"InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3" | |
| Androsterone,-4.402,-3.882,CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,[C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][=O],"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3" | |
| Anethole,-3.13,-3.254,COc1ccc(C=CC)cc1,[C][O][C][=C][C][=C][Branch1][Ring2][C][=C][C][C][=C][Ring1][=Branch2],"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3" | |
| Aniline ,-0.41,-1.632,Nc1ccccc1,[N][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" | |
| Anilofos,-4.432,-5.106,COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3" | |
| Anisole,-1.85,-2.368,COc1ccccc1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" | |
| Anthracene,-6.35,-4.518,c1ccc2cc3ccccc3cc2c1,[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H | |
| Anthraquinone,-5.19,-3.34,O=C1c2ccccc2C(=O)c3ccccc13,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H | |
| Antipyrene,0.715,-1.733,Cc1cc(=O)n(c2ccccc2)n1C,[C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C],"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3" | |
| "Atovaquone(0,430mg/ml) - neutral",-5.931,-6.269,OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O,[O][C][=C][Branch2][Ring1][=Branch1][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O],"InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2" | |
| Atratone,-2.084,-3.185,CCNc1nc(NC(C)C)nc(OC)n1,[C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][N],"InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)" | |
| Atrazine,-3.85,-3.069,CCNc1nc(Cl)nc(NC(C)C)n1,[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O],"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)" | |
| Azintamide,-1.716,-2.231,CCN(CC)C(=O)CSc1ccc(Cl)nn1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1],"InChI=1S/C10H14ClN3OS/c1-3-14(4-2)10(15)7-16-9-6-5-8(11)12-13-9/h5-6H,3-4,7H2,1-2H3" | |
| Azobenzene,-4.45,-4.034,N(=Nc1ccccc1)c2ccccc2,[N][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H | |
| Azodrin,0.651,-0.949,CNC(=O)C=C(C)OP(=O)(OC)OC,[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],"InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)" | |
| Barban,-4.37,-4.16,ClCC#CCOC(=O)Nc1cccc(Cl)c1,[Cl][C][C][#C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],"InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)" | |
| Barbital,-2.4,-1.265,O=C1NC(=O)NC(=O)C1(CC)CC,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][C],"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)" | |
| Bendroflumethiazide,-3.59,-3.741,NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring1][=N][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F],"InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)" | |
| Benfluralin,-5.53,-5.205,CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,[C][C][C][C][N][Branch1][Ring1][C][C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][C][Branch1][C][F][Branch1][C][F][F][N][=Branch1][C][=O][=O],"InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3" | |
| Benfuracarb,-4.71,-5.133,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,[C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=C][S][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=Ring1][#Branch1][Ring1][O][C][Branch1][C][C][C],"InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3" | |
| benodanil,-4.21,-4.245,c1c(NC(=O)c2ccccc2(I))cccc1,[C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I][C][=C][C][=C][Ring1][S],"InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)" | |
| Benomyl,-4.883,-2.902,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,[C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],"InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)" | |
| Bensulide,-4.2,-4.99,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,[C][C][Branch1][C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][O][C][Branch1][C][C][C][S][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3" | |
| Benzaldehyde,-1.19,-1.999,O=Cc1ccccc1,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H | |
| Benzamide,-0.96,-1.501,NC(=O)c1ccccc1,[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)" | |
| Benzene ,-1.64,-2.418,c1ccccc1,[C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H | |
| benzhydrol,-2.55,-3.033,c1ccccc1C(O)c2ccccc2,[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H" | |
| Benznidazole,-2.81,-2.321,O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,[O][=C][Branch1][=C][C][N][C][=C][N][=C][Ring1][Branch1][N][=Branch1][C][=O][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)" | |
| Benzo(a)fluorene,-6.68,-5.189,C1c2ccccc2c3ccc4ccccc4c13,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][P][Ring1][#Branch2],"InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2" | |
| Benzo(a)pyrene,-8.699,-6.007,c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H | |
| Benzo(b)fluoranthene,-8.23,-6.007,c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H | |
| Benzo(b)fluorene,-8.04,-5.189,C1c2ccccc2c3cc4ccccc4cc13,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Ring1][#Branch2],"InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2" | |
| Benzo(e)pyrene,-7.8,-6.007,c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][=C],InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H | |
| Benzo(j)fluoranthene,-8.0,-6.007,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,[C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][#C][=C][Ring1][#Branch2][Ring1][=Branch1],InChI=1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H | |
| Benzo(k)fluoranthene,-8.49,-6.007,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch1][N][C][Ring1][O][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1][=C][Ring1][=C][Ring1][#Branch2],InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H | |
| Benzo[ghi]perylene,-9.018,-6.446,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Ring1][P][=C][Ring1][#C][C][Ring1][=N][=C][Ring1][O][Ring1][#Branch1],InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H | |
| Benzocaine,-2.616,-2.383,CCOC(=O)c1ccc(N)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3" | |
| benzoin,-2.85,-3.148,OC(C(=O)c1ccccc1)c2ccccc2,[O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H" | |
| Benzonitrile,-1.0,-2.03,N#Cc1ccccc1,[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H | |
| Benzophenone,-3.12,-3.612,O=C(c1ccccc1)c2ccccc2,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H | |
| Benzotriazole,-0.78,-2.21,c2ccc1[nH]nnc1c2,[C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)" | |
| Benzoxazole,-1.16,-2.214,c2ccc1ocnc1c2,[C][=C][C][=C][O][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H | |
| Benzylchloride,-2.39,-2.887,ClCc1ccccc1,[Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2" | |
| Benzyltrifluoride,-2.51,-3.099,FC(F)(F)c1ccccc1,[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H" | |
| Betamethasone-17-valerate,-4.71,-5.062,CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO,[C][C][C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][O][C][Branch1][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][C][=Branch1][C][=O][C][O],"InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3" | |
| Bibenzyl ,-4.62,-4.301,C(Cc1ccccc1)c2ccccc2,[C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2" | |
| Biphenyl,-4.345,-4.079,c1ccc(cc1)c2ccccc2,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H | |
| borneol,-2.32,-2.423,CC1(C)C2CCC1(C)C(O)C2,[C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch1][C][O][C][Ring1][Branch2],"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3" | |
| Bromobenzene,-2.55,-3.345,Brc1ccccc1,[Br][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H | |
| Bromochloromethane,-0.89,-1.519,ClCBr,[Cl][C][Br],InChI=1S/CH2BrCl/c2-1-3/h1H2 | |
| Bromodichloromethane,-1.54,-2.176,BrC(Cl)Cl,[Br][C][Branch1][C][Cl][Cl],InChI=1S/CHBrCl2/c2-1(3)4/h1H | |
| Bromoethane,-1.09,-1.529,CCBr,[C][C][Br],"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3" | |
| Bromomethane,-0.79,-1.109,CBr,[C][Br],InChI=1S/CH3Br/c1-2/h1H3 | |
| Bromophos,-6.09,-5.604,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Cl],"InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3" | |
| brompyrazone,-3.127,-3.005,c1ccccc1n2ncc(N)c(Br)c2(=O),[C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch1][C][N][=C][Branch1][C][Br][C][Ring1][Branch2][=O],"InChI=1S/C10H8BrN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2" | |
| Butabarbital,-2.39,-1.958,O=C1NC(=O)NC(=O)C1(CC)C(C)CC,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][Branch1][C][C][C][C],"InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)" | |
| butacarb,-4.24,-4.642,c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1,[C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Branch2][O][C][=Branch1][C][=O][N][C][=C][Ring2][Ring1][Ring1],"InChI=1S/C16H25NO2/c1-15(2,3)11-8-12(16(4,5)6)10-13(9-11)19-14(18)17-7/h8-10H,1-7H3,(H,17,18)" | |
| Butamben,-3.082,-3.039,CCCCOC(=O)c1ccc(N)cc1,[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],"InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3" | |
| Butan-2-ol,0.47,-0.616,CCC(C)O,[C][C][C][Branch1][C][C][O],"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" | |
| Butane,-2.57,-1.907,CCCC,[C][C][C][C],"InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3" | |
| Butanethiol ,-2.18,-1.676,CCCCS,[C][C][C][C][S],"InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3" | |
| Butethal,-1.661,-1.974,CCCCC1(CC)C(=O)NC(=O)NC1=O,[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],"InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)" | |
| Buthidazole,-1.877,-2.398,CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,[C][N][C][C][Branch1][C][O][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C10H16N4O2S/c1-10(2,3)7-11-12-8(17-7)14-6(15)5-13(4)9(14)16/h6,15H,5H2,1-4H3" | |
| Buturon,-3.9,-3.199,CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,[C][C][Branch1][Ring1][C][#C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)" | |
| Butyl acetate,-1.37,-1.111,CCCCOC=O,[C][C][C][C][O][C][=O],"InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3" | |
| Butylate,-3.68,-3.453,CCSC(=O)N(CC(C)C)CC(C)C,[C][C][S][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C],"InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3" | |
| Butylbenzene,-4.06,-3.585,CCCCc1ccccc1,[C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" | |
| Butyraldehyde,-0.01,-0.749,CCCC=O,[C][C][C][C][=O],"InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" | |
| Caffeine,-0.876,-1.498,Cn1cnc2n(C)c(=O)n(C)c(=O)c12,[C][N][C][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=N][=Ring1][#Branch2],"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" | |
| Camphor,-1.96,-2.158,CC1(C)C2CCC1(C)C(=O)C2,[C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2],"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3" | |
| Caproaldehyde,-1.3,-1.457,CCCCCC=O,[C][C][C][C][C][C][=O],"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3" | |
| Carbanilide,-3.15,-3.611,O=C(Nc1ccccc1)Nc2ccccc2,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)" | |
| Carbaryl,-3.224,-3.087,CNC(=O)Oc1cccc2ccccc12,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)" | |
| Carbazole,-5.27,-3.836,c1ccc2c(c1)[nH]c3ccccc32,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],"InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H" | |
| Carbetamide,-1.83,-2.29,c1c(NC(=O)OC(C)C(=O)NCC)cccc1,[C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Ring1][P],"InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)" | |
| Carbofuran,-2.8,-3.05,CNC(=O)Oc1cccc2CC(C)(C)Oc12,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][O][=Ring1][#Branch1],"InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)" | |
| Carbophenthion,-5.736,-5.828,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3" | |
| Carboxin,-3.14,-2.927,CC1=C(SCCO1)C(=O)Nc2ccccc2,[C][C][=C][Branch1][#Branch1][S][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)" | |
| Carbromal,-2.68,-2.198,CCC(Br)(CC)C(=O)NC(N)=O,[C][C][C][Branch1][C][Br][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O],"InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)" | |
| Carvacrol,-2.08,-3.224,c1(O)c(C)ccc(C(C)C)c1,[C][Branch1][C][O][=C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][O],"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3" | |
| Carvone,-2.06,-2.042,CC(=C)C1CC=C(C)C(=O)C1,[C][C][=Branch1][C][=C][C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2],"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3" | |
| Chloramphenicol,-2.111,-2.613,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,[O][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)" | |
| Chlorazine,-4.411,-3.663,CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,[C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][Cl][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][Branch1][Ring1][C][C][C][C],"InChI=1S/C11H20ClN5/c1-5-16(6-2)10-13-9(12)14-11(15-10)17(7-3)8-4/h5-8H2,1-4H3" | |
| Chlorbromuron,-3.924,-3.938,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2],"InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" | |
| Chlorbufam,-2.617,-3.629,CC(OC(=O)Nc1cccc(Cl)c1)C#C,[C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][#C],"InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)" | |
| Chlordane,-6.86,-6.039,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,[Cl][C][C][C][C][Branch1][Branch1][C][Ring1][Branch1][Cl][C][Branch1][C][Cl][C][=Branch2][Ring1][C][=C][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][C][Ring1][Branch2][Branch1][C][Cl][Cl][Cl],"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2" | |
| chlordimeform,-2.86,-3.164,CN(C)C=Nc1ccc(Cl)cc1C,[C][N][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C],"InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3" | |
| Chlorimuron-ethyl (ph 7),-4.576,-3.719,CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][Branch1][Ring1][C][=O][C][=N][C][Branch1][C][Cl][=C][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2],"InChI=1S/C15H15ClN4O6S/c1-3-26-14(22)10-6-4-5-7-11(10)27(23,24)19-20(9-21)15-17-12(16)8-13(18-15)25-2/h4-9,19H,3H2,1-2H3" | |
| Chloroacetonitrile,-0.092,-0.448,ClCC#N,[Cl][C][C][#N],InChI=1S/C2H2ClN/c3-1-2-4/h1H2 | |
| Chlorobenzene,-2.38,-2.975,Clc1ccccc1,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H | |
| Chlorodibromethane,-1.9,-2.54,ClC(Br)Br,[Cl][C][Branch1][C][Br][Br],InChI=1S/CHBr2Cl/c2-1(3)4/h1H | |
| Chloroethane,-1.06,-1.165,ClCC,[Cl][C][C],"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3" | |
| Chloroethylene,-1.75,-1.188,ClC=C,[Cl][C][=C],"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2" | |
| Chloropham,-3.38,-3.544,CC(C)OC(=O)Nc1cccc(Cl)c1,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],"InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)" | |
| Chloropicrin,-2.0,-1.866,ClC(Cl)(Cl)N(=O)=O,[Cl][C][Branch1][C][Cl][Branch1][C][Cl][N][=Branch1][C][=O][=O],"InChI=1S/CCl3NO2/c2-1(3,4)5(6)7" | |
| chloropropylate,-4.53,-5.093,c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C,[C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C],"InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-6-8-14(18)9-7-12)13-4-3-5-15(19)10-13/h3-11,21H,1-2H3" | |
| Chlorothalonil,-5.64,-3.995,c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1,[C][Branch1][Ring1][C][#N][=C][Branch1][C][Cl][C][Branch1][Ring1][C][#N][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][Ring1][=N],InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14 | |
| Chlorotoluron,-3.46,-3.048,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2],"InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)" | |
| Chloroxuron,-4.89,-4.477,CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],"InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)" | |
| Chlorthalidone,-3.451,-2.564,NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],"InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)" | |
| Chlortoluron,-3.483,-3.048,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2],"InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)" | |
| Chlorzoxazone,-2.831,-2.679,Clc2ccc1oc(=O)[nH]c1c2,[Cl][C][=C][C][=C][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2],"InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)" | |
| Cholanthrene,-7.85,-5.942,C1Cc2c3c1cccc3cc4c2ccc5ccccc54,[C][C][C][=C][C][Ring1][Branch1][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],"InChI=1S/C20H14/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-8,10,12H,9,11H2" | |
| Chrysene,-8.057,-5.568,c1ccc2c(c1)ccc3c4ccccc4ccc23,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring1][#Branch2],InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H | |
| "cis 1,2-Dichloroethylene",-1.3,-1.561,Cl\C=C/Cl,[Cl][\C][=C][/Cl],InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1- | |
| "cis-1,2-Dimethylcyclohexane",-4.3,-3.305,C/C1CCCCC1\C,[C][/C][C][C][C][C][C][Ring1][=Branch1][\C],"InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3" | |
| cis-2-Pentene,-2.54,-2.076,CC/C=C\C,[C][C][/C][=C][\C],"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3-" | |
| citral,-2.06,-2.579,CC(C)=CCCC(C)=CC(=O),[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=O],"InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3" | |
| Clomazone,-2.338,-3.077,CC1(C)CON(Cc2ccccc2Cl)C1=O,[C][C][Branch1][C][C][C][O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][=O],"InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3" | |
| Clonazepam,-3.499,-3.707,Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][N][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)" | |
| Coronene,-9.332,-6.885,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][C][C][Ring1][S][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H | |
| Corticosterone,-3.24,-3.454,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,[C][C][C][C][Branch1][C][O][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][O],"InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3" | |
| Cortisone,-3.11,-2.893,CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,[C][C][C][C][=Branch1][C][=O][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][C][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3" | |
| Coumachlor,-5.839,-4.554,CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O,[C][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],"InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3" | |
| Coumaphos,-5.382,-5.04,CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][C][C][Ring1][=Branch2][=C][Ring1][=N],"InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-12-11(8-10)9(3)13(15)14(16)19-12/h6-8H,4-5H2,1-3H3" | |
| Cyanazine,-3.15,-2.49,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][O][N][C][Branch1][C][C][Branch1][C][C][C][#N][=N][Ring1][=N],"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)" | |
| Cyclobutyl-5-spirobarbituric acid,-1.655,-0.527,O=C2NC(=O)C1(CCC1)C(=O)N2,[O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][Ring1][O],"InChI=1S/C7H8N2O3/c10-4-7(2-1-3-7)5(11)9-6(12)8-4/h1-3H2,(H2,8,9,10,11,12)" | |
| Cycloheptane,-3.51,-2.916,C1CCCCCC1,[C][C][C][C][C][C][C][Ring1][#Branch1],InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 | |
| Cycloheptanol,-0.88,-1.7,OC1CCCCCC1,[O][C][C][C][C][C][C][C][Ring1][#Branch1],"InChI=1S/C7H14O/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2" | |
| Cycloheptene,-3.18,-2.599,C1CCC=CCC1,[C][C][C][C][=C][C][C][Ring1][#Branch1],"InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2" | |
| Cyclohexane,-3.1,-2.477,C1CCCCC1,[C][C][C][C][C][C][Ring1][=Branch1],InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 | |
| Cyclohexanol ,-0.44,-1.261,OC1CCCCC1,[O][C][C][C][C][C][C][Ring1][=Branch1],"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" | |
| Cyclohexanone,-0.6,-0.996,O=C1CCCCC1,[O][=C][C][C][C][C][C][Ring1][=Branch1],InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 | |
| Cyclohexene,-2.59,-2.16,C1CCC=CC1,[C][C][C][C][=C][C][Ring1][=Branch1],"InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" | |
| Cyclohexyl-5-spirobarbituric acid,-3.06,-1.405,O=C2NC(=O)C1(CCCCC1)C(=O)N2,[O][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N],"InChI=1S/C9H12N2O3/c12-6-9(4-2-1-3-5-9)7(13)11-8(14)10-6/h1-5H2,(H2,10,11,12,13,14)" | |
| Cyclooctane,-4.15,-3.355,C1CCCCCCC1,[C][C][C][C][C][C][C][C][Ring1][Branch2],InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2 | |
| Cyclooctanol,-1.29,-2.14,OC1CCCCCCC1,[O][C][C][C][C][C][C][C][C][Ring1][Branch2],"InChI=1S/C8H16O/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2" | |
| Cyclooctyl-5-spirobarbituric acid,-2.982,-2.284,O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,[O][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][#C],"InChI=1S/C11H16N2O3/c14-8-11(9(15)13-10(16)12-8)6-4-2-1-3-5-7-11/h1-7H2,(H2,12,13,14,15,16)" | |
| Cyclopentane ,-2.64,-2.038,C1CCCC1,[C][C][C][C][C][Ring1][Branch1],InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 | |
| Cyclopentene ,-2.1,-1.72,C1CC=CC1,[C][C][C][=C][C][Ring1][Branch1],"InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2" | |
| Cyclopentyl-5-spirobarbituric acid,-2.349,-0.966,O=C2NC(=O)C1(CCCC1)C(=O)N2,[O][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][N],"InChI=1S/C8H10N2O3/c11-5-8(3-1-2-4-8)6(12)10-7(13)9-5/h1-4H2,(H2,9,10,11,12,13)" | |
| Cycluron,-2.218,-2.629,CN(C)C(=O)NC1CCCCCCC1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2],"InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)" | |
| Cyfluthrin,-7.337,-6.84,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2,[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],"InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3" | |
| Cyhalothrin,-8.176,-6.905,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,[C][C][Branch1][C][C][C][Branch1][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],"InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3" | |
| Cypermethrin,-8.017,-6.775,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],"InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3" | |
| Danazol,-5.507,-4.557,CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,[C][C][C][C][C][=N][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][Ring1][=N][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][Branch1][C][O][C][#C],"InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3" | |
| Dapsone,-3.094,-2.464,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],"InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2" | |
| DDD,-7.2,-6.008,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,[Cl][C][Branch1][C][Cl][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H" | |
| DDE,-6.9,-6.553,ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,[Cl][C][Branch1][C][Cl][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H | |
| DDT,-7.15,-6.638,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H" | |
| Decalin,-5.19,-3.715,C1CCC2CCCCC2C1,[C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2],"InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2" | |
| DEF,-5.14,-4.074,CCCCSP(=O)(SCCCC)SCCCC,[C][C][C][C][S][P][=Branch1][C][=O][Branch1][=Branch1][S][C][C][C][C][S][C][C][C][C],"InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3" | |
| Deltamethrin,-8.402,-7.44,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Br][Br][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],"InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3" | |
| Deoxycorticosterone,-3.45,-3.939,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,[C][C][C][C][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][O],"InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3" | |
| Dexamethasone,-3.59,-3.4,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Branch1][C][C][C][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3" | |
| D-fenchone,-1.85,-2.158,CC2(C)C1CCC(C)(C1)C2=O,[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][=O],"InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3" | |
| Di(2-ethylhexyl)-phthalate,-6.96,-7.117,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3" | |
| Dialifor,-6.34,-5.026,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],"InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3" | |
| Dialifos,-6.34,-5.026,CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],"InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3" | |
| Diallate,-4.286,-3.827,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,[C][C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][S][C][C][=Branch1][Ring1][=C][Cl][Cl],"InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3" | |
| Diazepam,-3.754,-4.05,CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23,[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],"InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" | |
| Diazinon,-3.64,-3.989,CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][Branch1][C][C][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][Branch1][C][C][C],"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3" | |
| Dibenzofurane,-4.6,-4.201,o1c2ccccc2c3ccccc13,[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H | |
| Dibenzothiophene,-4.38,-4.597,c1ccc2c(c1)sc3ccccc23,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H | |
| Dibromomethane,-1.17,-1.883,BrCBr,[Br][C][Br],InChI=1S/CH2Br2/c2-1-3/h1H2 | |
| Dibutyl ether ,-1.85,-2.135,CCCCOCCCC,[C][C][C][C][O][C][C][C][C],"InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3" | |
| dibutyl sebacate,-3.896,-4.726,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,[C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C],"InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3" | |
| Dicapthon,-4.31,-4.188,COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][=Branch1][C][=O][=O],"InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-8-4-3-6(10(11)12)5-7(8)9/h3-5H,1-2H3" | |
| Dichloromethane,-0.63,-1.156,ClCCl,[Cl][C][Cl],InChI=1S/CH2Cl2/c2-1-3/h1H2 | |
| Dichlorophen,-3.953,-4.924,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],"InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2" | |
| Dicofol,-5.666,-6.268,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H" | |
| Dieldrin,-6.29,-4.533,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][C][C][Branch1][Branch2][C][O][C][Ring1][=Branch1][Ring1][Ring1][C][Ring1][Branch2][C][Ring1][=C][Branch1][C][Cl][C][Ring1][=N][Branch1][C][Cl][Cl],"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2" | |
| Dienestrol,-4.95,-4.775,CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,[C][C][=C][Branch1][P][C][=Branch1][Ring1][=C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],"InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3" | |
| Dienochlor,-7.278,-7.848,ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][Cl][C][Branch1][C][Cl][C][=Branch1][=N][=C][Branch1][C][Cl][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][Cl][Cl],"InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18" | |
| Diethyl ether ,-0.09,-0.718,CCOCC,[C][C][O][C][C],"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" | |
| Diethyl phthalate ,-2.35,-3.016,CCOC(=O)c1ccccc1C(=O)OCC,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C],"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3" | |
| Diethyl sulfide,-1.34,-1.598,CCSCC,[C][C][S][C][C],"InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" | |
| Diethyldisulfide,-2.42,-2.364,CCSSCC,[C][C][S][S][C][C],"InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3" | |
| Difenoxuron,-4.16,-3.928,COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring1],"InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-4-6-14(7-5-12)21-15-10-8-13(20-3)9-11-15/h4-11H,1-3H3,(H,17,19)" | |
| difluron,-6.02,-4.692,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,[F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)" | |
| Dihexyl phthalate,-6.144,-5.758,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C],"InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3" | |
| Diiodomethane,-2.34,-2.958,ICI,[I][C][I],InChI=1S/CH2I2/c2-1-3/h1H2 | |
| diisooctyl phthalate,-6.637,-7.117,c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1,[C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][Ring2][Ring1][N],"InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3" | |
| Diisopropyl ether ,-1.1,-1.281,CC(C)OC(C)C,[C][C][Branch1][C][C][O][C][Branch1][C][C][C],"InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" | |
| Diisopropylsulfide,-2.24,-2.162,CC(C)SC(C)C,[C][C][Branch1][C][C][S][C][Branch1][C][C][C],"InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3" | |
| Dimecron,0.523,-2.426,CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][Cl],"InChI=1S/C10H19ClNO5P/c1-5-12(6-2)10(13)9(11)7-8-17-18(14,15-3)16-4/h7H,5-6,8H2,1-4H3" | |
| Dimefuron,-4.328,-3.831,CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][N][=C][Branch1][=Branch1][O][C][Ring1][Branch1][=O][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)" | |
| Dimethoxymethane,0.48,0.092,COCOC,[C][O][C][O][C],"InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" | |
| Dimethyl phthalate,-1.66,-2.347,COC(=O)c1ccccc1C(=O)OC,[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],"InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3" | |
| Dimethyl sulfide,-0.45,-0.758,CSC,[C][S][C],InChI=1S/C2H6S/c1-3-2/h1-2H3 | |
| Dimethyldisulfide,-1.44,-1.524,CSSC,[C][S][S][C],InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 | |
| Dinitramine,-5.47,-4.479,CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,[C][C][N][Branch1][Ring1][C][C][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][=N][C][Branch1][C][N][=C][Ring1][#Branch1][N][=Branch1][C][=O][=O][C][Branch1][C][F][Branch1][C][F][F][N][=Branch1][C][=O][=O],"InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3" | |
| d-inositol,0.35,-0.887,OC1C(O)C(O)C(O)C(O)C1O,[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H | |
| Di-n-propylsulfide,-2.58,-2.307,CCCSCCC,[C][C][C][S][C][C][C],"InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3" | |
| Diosgenin,-7.32,-5.681,C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21,[C][C][Branch1][C][O][C][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][Branch1][C][C][C][C][O][C][C][Branch1][C][C][C][C][Ring1][#Branch1][O][C][Ring1][N][C][C][Ring1][S][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=C],"InChI=1S/C27H42O3/c1-16-9-22-23(29-15-16)14-27(4)24(30-22)12-21-20-11-18-10-19(28)6-7-25(18,2)13-17(20)5-8-26(21,27)3/h11,16-17,19-24,28H,5-10,12-15H2,1-4H3" | |
| Dioxacarb,-1.57,-1.614,CNC(=O)Oc1ccccc1C2OCCO2,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1],"InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)" | |
| Diphenyl ether ,-3.96,-4.254,O(c1ccccc1)c2ccccc2,[O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H | |
| Diphenylamine,-3.504,-3.857,N(c1ccccc1)c2ccccc2,[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H" | |
| Diphenylmethane,-4.08,-4.09,C(c1ccccc1)c2ccccc2,[C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2" | |
| Dipropyl ether,-1.62,-1.426,CCCOCCC,[C][C][C][O][C][C][C],"InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3" | |
| Disulfiram,-4.86,-3.862,CCN(CC)C(=S)SSC(=S)N(CC)CC,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C],"InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3" | |
| Disulfoton,-4.23,-3.975,CCOP(=S)(OCC)SCCSCC,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][C][S][C][C],"InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3" | |
| Ditalimfos,-3.35,-3.992,CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],"InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3" | |
| Diuron,-3.8,-3.301,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" | |
| d-Limonene,-4.26,-3.429,CC1=CCC(CC1)C(C)=C,[C][C][=C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][=C],"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" | |
| DNOC,-1.456,-2.818,Cc1cc(cc(N(=O)=O)c1O)N(=O)=O,[C][C][=C][C][=Branch1][=C][=C][C][Branch1][=Branch1][N][=Branch1][C][=O][=O][=C][Ring1][=Branch2][O][N][=Branch1][C][=O][=O],"InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3" | |
| Dulcin,-2.17,-2.167,CCOc1ccc(NC(N)=O)cc1,[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2],"InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)" | |
| Dyphylline,-0.17,-0.847,Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O,[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=Ring1][#Branch2][C][Ring1][S][=O],"InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3" | |
| Eicosane,-8.172,-7.576,CCCCCCCCCCCCCCCCCCCC,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],"InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3" | |
| Endrin,-6.18,-4.533,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][C][C][Branch1][Branch2][C][O][C][Ring1][=Branch1][Ring1][Ring1][C][Ring1][Branch2][C][Ring1][=C][Branch1][C][Cl][C][Ring1][=N][Branch1][C][Cl][Cl],"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2" | |
| Epiandrosterone,-4.16,-3.882,CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3" | |
| Epitostanol,-5.41,-4.545,CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][S][C][Ring1][Ring1][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],"InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3" | |
| Equilenin,-5.24,-3.927,CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,[C][C][C][C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],"InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3" | |
| Equilin,-5.282,-3.555,CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,[C][C][C][C][C][C][=Branch1][S][=C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3" | |
| Eriodictyol,-3.62,-3.152,Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][C][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],"InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2" | |
| Erythritol,0.7,0.675,OCC(O)C(O)CO,[O][C][C][Branch1][C][O][C][Branch1][C][O][C][O],"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2" | |
| Estradiol,-5.03,-4.138,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,[C][C][C][C][C][C][Branch1][S][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][O],"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3" | |
| Estragole,-2.92,-3.074,c1(OC)ccc(CC=C)cc1,[C][Branch1][Ring1][O][C][=C][C][=C][Branch1][Ring2][C][C][=C][C][=C][Ring1][O],"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3" | |
| Estrone,-3.955,-3.872,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,[C][C][C][C][C][C][Branch1][S][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3" | |
| Ethalfluralin,-6.124,-5.063,CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,[C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][C][Branch1][C][F][Branch1][C][F][F][N][=Branch1][C][=O][=O],"InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3" | |
| Ethane,-1.36,-1.132,CC,[C][C],InChI=1S/C2H6/c1-2/h1-2H3 | |
| Ethanethiol,-0.6,-0.968,CCS,[C][C][S],"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3" | |
| Ethanol,1.1,0.02,CCO,[C][C][O],"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3" | |
| Ethion,-5.54,-5.471,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C],"InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3" | |
| Ethirimol,-3.028,-2.732,CCCCc1c(C)nc(NCC)[nH]c1=O,[C][C][C][C][C][=C][Branch1][C][C][N][=C][Branch1][Ring2][N][C][C][NH1][C][Ring1][#Branch2][=O],"InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)" | |
| Ethofumesate,-3.42,-3.184,CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,[C][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][Ring1][=C][Branch1][C][C][C],"InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3" | |
| ethofumesate,-3.42,-3.184,CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,[C][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][Ring1][=C][Branch1][C][C][C],"InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3" | |
| Ethyl acetate,-0.04,-0.77,CCOC(=O)C,[C][C][O][C][=Branch1][C][=O][C],"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" | |
| Ethyl benzoate ,-2.32,-2.775,CCOC(=O)c1ccccc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" | |
| Ethyl butyrate,-1.28,-2.254,CCCCCOC(=O)CC,[C][C][C][C][C][O][C][=Branch1][C][=O][C][C],"InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3" | |
| ethyl cinnamate,-3.0,-3.098,CCOC(=O)C=Cc1ccccc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3" | |
| Ethyl decanoate,-4.1,-3.671,CCCCCCCCCC(=O)OCC,[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],"InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3" | |
| Ethyl formate,0.15,-0.402,CCOC=O,[C][C][O][C][=O],"InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" | |
| Ethyl heptanoate,-2.74,-2.608,CCCCCCC(=O)OCC,[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],"InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3" | |
| Ethyl hexanoate,-2.35,-2.254,CCCCCC(=O)OCC,[C][C][C][C][C][C][=Branch1][C][=O][O][C][C],"InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3" | |
| Ethyl nonanoate,-3.8,-3.316,CCCCCCCCC(=O)OCC,[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],"InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3" | |
| Ethyl octanoate,-3.39,-2.962,CCCCCCCC(=O)OCC,[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],"InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3" | |
| Ethyl pentanoate,-1.75,-1.899,CCCOC(=O)CCC,[C][C][C][O][C][=Branch1][C][=O][C][C][C],"InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3" | |
| Ethyl propionate,-0.66,-1.191,CCOC(=O)CC,[C][C][O][C][=Branch1][C][=O][C][C],"InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3" | |
| Ethyl propyl ether,-0.66,-1.072,CCCOCC,[C][C][C][O][C][C],"InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3" | |
| Ethyl vinyl ether,-0.85,-0.857,CCOC=C,[C][C][O][C][=C],"InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3" | |
| Ethylbenzene,-2.77,-2.988,CCc1ccccc1,[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" | |
| Ethylcyclohexane,-4.25,-3.245,CCC1CCCCC1,[C][C][C][C][C][C][C][C][Ring1][=Branch1],"InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3" | |
| Ethylene,-0.4,-0.815,C=C,[C][=C],InChI=1S/C2H4/c1-2/h1-2H2 | |
| Ethyl-p-aminobenzoate,-2.1,-2.383,CCOC(=O)c1ccc(N)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3" | |
| Ethyl-p-hydroxybenzoate ,-2.35,-2.761,CCOC(=O)c1ccc(O)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3" | |
| Ethyne,0.29,-0.252,C#C,[C][#C],InChI=1S/C2H2/c1-2/h1-2H | |
| Etofenprox,-8.6,-6.896,CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],"InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3" | |
| Etomidate,-4.735,-3.359,CCOC(=O)c1cncn1C(C)c2ccccc2,[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3" | |
| "Etoposide (148-167,25mg/ml)",-3.571,-3.292,COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67,[C][O][C][=C][C][=Branch1][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][C][Branch2][Ring1][#Branch1][O][C][O][C][C][O][C][Branch1][C][C][O][C][Ring1][#Branch1][C][Branch1][C][O][C][Ring1][N][O][C][=C][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring2][Ring1][#C][Ring1][=Branch2],"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3" | |
| Eugenol,-1.56,-2.675,COc1cc(CC=C)ccc1O,[C][O][C][=C][C][Branch1][Ring2][C][C][=C][=C][C][=C][Ring1][=Branch2][O],"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3" | |
| Fenarimol,-4.38,-4.108,OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],"InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H" | |
| Fenfuram,-3.3,-2.885,Cc1occc1C(=O)Nc2ccccc2,[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)" | |
| Fenitrothion,-4.04,-3.845,COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch1][N][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring1][#Branch2],"InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3" | |
| Fenothiocarb,-3.927,-3.297,CN(C)C(=O)SCCCCOc1ccccc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3" | |
| Fenoxycarb,-4.7,-4.662,CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,[C][C][O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],"InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)" | |
| Fenpropathrin,-6.025,-6.15,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,[C][C][Branch1][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][#Branch1][Branch1][C][C][C],"InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3" | |
| Fenthion,-4.57,-4.265,COP(=S)(OC)Oc1ccc(SC)c(C)c1,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][C][=C][Ring1][=Branch2],"InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3" | |
| Fenuron,-1.6,-1.847,CN(C)C(=O)Nc1ccccc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)" | |
| Flucythrinate,-6.876,-6.878,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3,[C][C][Branch1][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],"InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3" | |
| Flucytosine,-0.972,-0.132,Nc1nc(=O)[nH]cc1F,[N][C][=N][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][F],"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)" | |
| Flumethasone,-5.613,-3.539,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,[C][C][C][C][C][C][C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],"InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3" | |
| Flumetralin,-6.78,-6.584,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O,[C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][C][Branch1][C][F][Branch1][C][F][F][N][=Branch1][C][=O][=O],"InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3" | |
| Fluometuron,-3.43,-3.065,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)" | |
| Fluoranthene,-6.0,-4.957,c1ccc2c(c1)c3cccc4cccc2c34,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H | |
| Fluorene ,-5.0,-4.125,C1c2ccccc2c3ccccc13,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],"InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2" | |
| Fluorobenzene,-1.8,-2.514,Fc1ccccc1,[F][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H | |
| Fluoromethalone,-4.099,-3.507,CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14,[C][C][C][C][C][C][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][=Branch2][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][#C][Branch1][C][F][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][#Branch2][Ring1][Branch2],"InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3" | |
| Fluorometuron,-3.32,-3.065,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)" | |
| Fluridone,-4.445,-4.249,Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,[C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][Ring2][=C][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3" | |
| Flurochloridone,-4.047,-4.749,FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][Branch1][Ring1][C][Cl][C][Branch1][C][Cl][C][Ring1][Branch2][=O],"InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2" | |
| Flutriafol,-3.37,-3.569,OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],"InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2" | |
| Fluvalinate,-8.003,-8.057,CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,[C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],"InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3" | |
| Formetanate,-2.34,-1.846,CNC(=O)Oc1cccc(N=CN(C)C)c1,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][=C][N][Branch1][C][C][C][=C][Ring1][O],"InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)" | |
| Formothion,-1.995,-2.087,COP(=S)(OC)SCC(=O)N(C)C=O,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=O],"InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3" | |
| Fructose,0.64,0.471,OCC1OC(O)(CO)C(O)C1O,[O][C][C][O][C][Branch1][C][O][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2" | |
| Furane,-0.82,-1.837,c1ccoc1,[C][C][=C][O][C][=Ring1][Branch1],InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H | |
| Furfural,-0.1,-1.391,O=Cc1ccco1,[O][=C][C][=C][C][=C][O][Ring1][Branch1],InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H | |
| gentisin,-2.943,-1.292,c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),[C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][O][C][Ring1][N][C][=C][Ring1][P][O][C],"InChI=1S/C14H14O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,9,11-13,15-16H,1H3" | |
| Glafenine,-4.571,-5.052,OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,[O][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],"InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)" | |
| glucose,0.74,0.501,OCC1OC(O)C(O)C(O)C1O,[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2" | |
| Glycerol,1.12,0.688,OCC(O)CO,[O][C][C][Branch1][C][O][C][O],"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" | |
| Glyceryl triacetate,-0.6,-1.285,CC(=O)OCC(COC(=O)C)OC(=O)C,[C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C],"InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3" | |
| Griseofulvin,-3.246,-3.328,COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,[C][O][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][Branch2][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Ring1][=C][=O],"InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3" | |
| hematein,-2.7,-1.795,c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21,[C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][O][C][C][Branch1][C][O][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][C][Ring1][Branch2][=C][Ring1][N][C][=Ring1][S][Ring2][Ring1][=Branch1],"InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2" | |
| Heptachlor,-6.317,-5.26,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,[Cl][C][C][=C][C][C][Ring1][Branch1][C][Branch1][C][Cl][C][=Branch2][Ring1][C][=C][Branch1][C][Cl][C][Ring1][Branch2][Branch1][C][Cl][C][Ring1][Branch2][Branch1][C][Cl][Cl][Cl],"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H" | |
| Heptane,-4.53,-2.97,CCCCCCC,[C][C][C][C][C][C][C],"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" | |
| "Hexachloro-1,3-butadiene",-4.92,-4.546,ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,[Cl][C][=Branch1][=C][=C][Branch1][C][Cl][C][=Branch1][=Branch1][=C][Branch1][C][Cl][Cl][Cl][Cl],InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10 | |
| Hexachloroethane,-3.67,-4.215,ClC(Cl)(Cl)C(Cl)(Cl)Cl,[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8" | |
| hexacosane,-8.334,-9.702,CCCCCCCCCCCCCCCCCCCCCCCCCC,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],"InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3" | |
| Hexadecane,-8.4,-6.159,CCCCCCCCCCCCCCCC,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],"InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" | |
| Hexamethylbenzene,-5.23,-4.361,Cc1c(C)c(C)c(C)c(C)c1C,[C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C],InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3 | |
| Hexane ,-3.84,-2.615,CCCCCC,[C][C][C][C][C][C],"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" | |
| Hexestrol,-4.43,-4.854,CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,[C][C][C][Branch1][P][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],"InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3" | |
| Hexylbenzene ,-5.21,-4.22,CCCCCCc1ccccc1,[C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3" | |
| hydrobenzoin,-1.93,-2.645,c1ccccc1C(O)C(O)c2ccccc2,[C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H" | |
| Hydrocortisone ,-3.09,-3.159,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,[C][C][C][C][Branch1][C][O][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][C][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3" | |
| Hydrocortisone 21-acetate,-4.88,-3.692,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][Branch1][C][O][C][C][Ring1][P][Ring2][Ring1][Branch1][C],"InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3" | |
| Hydroxyprogesterone-17a,-3.817,-3.876,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,[C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C],"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3" | |
| Indan,-3.04,-3.057,C1Cc2ccccc2C1,[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2],"InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2" | |
| Indole,-1.52,-2.654,c2ccc1[nH]ccc1c2,[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H" | |
| Inosine,-1.23,-0.834,OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,[O][C][C][O][C][Branch1][=Branch2][C][Branch1][C][O][C][Ring1][=Branch1][O][N][C][=N][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch2][Ring1][#Branch1],"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)" | |
| Iodobenzene,-3.01,-3.8,Ic1ccccc1,[I][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H | |
| Iodoethane,-1.6,-2.066,CCI,[C][C][I],"InChI=1S/C2H5I/c1-2-3/h2H2,1H3" | |
| Iodofenphos,-6.62,-6.148,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][I][C][=C][Ring1][Branch2][Cl],"InChI=1S/C8H8Cl2IO3PS/c1-12-15(16,13-2)14-8-4-5(9)7(11)3-6(8)10/h3-4H,1-2H3" | |
| Iodomethane,-1.0,-1.646,CI,[C][I],InChI=1S/CH3I/c1-2/h1H3 | |
| Ioxynil,-3.61,-4.615,Oc1c(I)cc(C#N)cc1I,[O][C][=C][Branch1][C][I][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][I],"InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" | |
| Ipazine,-3.785,-3.497,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,[C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O],"InChI=1S/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)" | |
| Isazofos,-3.658,-3.76,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][N][=C][Branch1][C][Cl][N][Branch1][Ring2][N][=Ring1][=Branch1][C][Branch1][C][C][C],"InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3" | |
| Isobutyl acetate,-1.21,-1.463,CC(C)COC(=O)C,[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C],"InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3" | |
| Isobutyl formate,-1.01,-1.095,CC(C)COC=O,[C][C][Branch1][C][C][C][O][C][=O],"InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3" | |
| Isobutylbenzene,-4.12,-3.57,CC(C)Cc1ccccc1,[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" | |
| isocarbamid,-2.15,-1.508,C1N(C(=O)NCC(C)C)C(=O)NC1,[C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][=N],"InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13)" | |
| Isocarboxazid,-2.461,-2.251,Cc1cc(no1)C(=O)NNCc2ccccc2,[C][C][=C][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)" | |
| Isofenphos,-4.194,-4.538,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,[C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],"InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)" | |
| Isonazid,0.009,-0.717,c1nccc(C(=O)NN)c1,[C][=N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=C][Ring1][#Branch2],"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)" | |
| Isopentyl acetate,-1.92,-1.817,CC(C)CCOC(=O)C,[C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C],"InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" | |
| Isopentyl formate,-1.52,-1.449,CC(C)CCOC=O,[C][C][Branch1][C][C][C][C][O][C][=O],"InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3" | |
| Isoprocarb,-2.863,-2.734,CNC(=O)Oc1ccccc1C(C)C,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],"InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)" | |
| Isopropalin,-6.49,-5.306,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][C][Branch1][C][C][C][N][=Branch1][C][=O][=O],"InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3" | |
| Isopropyl acetate,-0.55,-1.191,CC(C)OC(=O)C,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C],"InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3" | |
| Isopropyl formate,-0.63,-0.684,CC(C)OC=O,[C][C][Branch1][C][C][O][C][=O],"InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3" | |
| Isopropylbenzene ,-3.27,-3.265,CC(C)c1ccccc1,[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" | |
| Isoproturon,-3.536,-2.867,CC(C)c1ccc(NC(=O)N(C)C)cc1,[C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N],"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)" | |
| Isoquinoline,-1.45,-2.531,c1ccc2cnccc2c1,[C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H | |
| kebuzone,-3.27,-2.645,CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,[C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][S][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3" | |
| Kepone,-5.259,-5.112,ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,[Cl][C][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][Branch2][Cl][C][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Ring1][N][Ring1][#Branch2][Cl],"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20" | |
| Lactose,-0.244,1.071,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][O][C][Ring1][=Branch2][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2" | |
| L-arabinose,0.39,0.601,C1OC(O)C(O)C(O)C1O,[C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2" | |
| Lenacil,-4.594,-3.355,O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3,[O][=C][NH1][C][C][C][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1],"InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)" | |
| linalool,-1.99,-2.399,CC(C)=CCCC(O)(C)C=C,[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][O][Branch1][C][C][C][=C],"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3" | |
| Lindane,-4.64,-4.009,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,[Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][#Branch2][Cl],InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H | |
| Linuron,-3.592,-3.581,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" | |
| Lorazepam,-3.604,-3.75,OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O,[O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][Ring1][=O],"InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)" | |
| Malathion,-3.37,-3.391,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,[C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][O][C][C],"InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3" | |
| Malonic acid diethylester,-0.82,-1.413,CCOC(=O)CC(=O)OCC,[C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C],"InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3" | |
| Maltose,0.358,1.071,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][O][C][Ring1][=Branch2][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2" | |
| m-Chloroaniline,-1.37,-2.392,Nc1cccc(Cl)c1,[N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2" | |
| m-Chlorobromobenzene,-3.21,-3.928,Clc1cccc(Br)c1,[Cl][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],InChI=1S/C6H4BrCl/c7-5-2-1-3-6(8)4-5/h1-4H | |
| m-Chloroiodobenzene,-3.55,-4.384,Clc1cccc(I)c1,[Cl][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1],InChI=1S/C6H4ClI/c7-5-2-1-3-6(8)4-5/h1-4H | |
| m-Chloronitrobenzene ,-2.77,-2.901,Clc1cccc(c1)N(=O)=O,[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H | |
| Mebendazole,-3.88,-4.118,COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)" | |
| Mecarbam,-2.518,-3.738,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,[C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C],"InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3" | |
| meconin,-1.899,-0.825,c1c(OC)c(OC)C2C(=O)OCC2c1,[C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=Ring1][=C],"InChI=1S/C10H12O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4,6,8H,5H2,1-2H3" | |
| Medrogestone,-5.27,-4.593,CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,[C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][=C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][C][C][C][Ring2][Ring1][Branch1][Ring1][P][C],"InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3" | |
| Mefenacet,-4.873,-4.504,CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3" | |
| Mefluidide,-3.24,-3.165,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][C][C][=C][Ring1][#C][C],"InChI=1S/C11H13F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5,16H,1-3H3,(H,15,17)" | |
| Menthone,-2.35,-2.516,CC(C)C1CCC(C)CC1=O,[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=O],"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3" | |
| Methane,-0.9,-0.636,C,[C],InChI=1S/CH4/h1H4 | |
| Methanol,1.57,0.441,CO,[C][O],"InChI=1S/CH4O/c1-2/h2H,1H3" | |
| Methaqualone,-2.925,-3.881,Cc1ccccc1n3c(C)nc2ccccc2c3=O,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],"InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3" | |
| Methazole,-2.82,-3.601,Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,[C][N][C][=Branch1][C][=O][O][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O],"InChI=1S/C9H6Cl2N2O3/c1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3" | |
| Methocarbamol,-0.985,-1.428,COc1ccccc1OCC(O)COC(N)=O,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O][C][Branch1][C][N][=O],"InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)" | |
| Methoprene,-5.19,-4.795,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,[C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],"InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3" | |
| Methoproptryne,-2.928,-3.259,COCCCNc1nc(NC(C)C)nc(SC)n1,[C][O][C][C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][N],"InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)" | |
| Methoxychlor,-6.89,-5.538,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3" | |
| Methyl acetate,0.46,-0.416,COC(=O)C,[C][O][C][=Branch1][C][=O][C],InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 | |
| Methyl acrylate,-0.22,-0.878,COC(=O)C=C,[C][O][C][=Branch1][C][=O][C][=C],"InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3" | |
| Methyl benzoate ,-1.85,-2.462,COC(=O)c1ccccc1,[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3" | |
| Methyl butyl ether ,-0.99,-1.072,CCCCOC,[C][C][C][C][O][C],"InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3" | |
| Methyl butyrate,-0.82,-1.545,CCCOC(=O)CC,[C][C][C][O][C][=Branch1][C][=O][C][C],"InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3" | |
| Methyl decanoate,-4.69,-3.316,CCCCCCCCCC(=O)OC,[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],"InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3" | |
| Methyl formate,0.58,-0.048,COC=O,[C][O][C][=O],"InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3" | |
| Methyl hexanoate,-1.87,-1.899,CCCCCC(=O)OC,[C][C][C][C][C][C][=Branch1][C][=O][O][C],"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3" | |
| Methyl hydrazine,1.34,0.543,CNN,[C][N][N],"InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3" | |
| methyl laurate,-4.69,-4.025,CCCCCCCCCCCC(=O)OC,[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],"InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3" | |
| Methyl nonanoate,-3.38,-2.962,CCCCCCCCC(=O)OC,[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],"InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3" | |
| Methyl octanoate,-3.17,-2.608,CCCCCCCC(=O)OC,[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],"InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3" | |
| Methyl pentanoate,-1.36,-1.545,CCCC(=O)OCC,[C][C][C][C][=Branch1][C][=O][O][C][C],"InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3" | |
| Methyl propionate,-0.14,-0.836,CCC(=O)OC,[C][C][C][=Branch1][C][=O][O][C],"InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3" | |
| Methyl propyl ether ,-0.39,-0.718,CCCOC,[C][C][C][O][C],"InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3" | |
| Methyl t-butyl ether ,-0.24,-0.984,COC(C)(C)C,[C][O][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" | |
| Methylcyclohexane ,-3.85,-2.891,CC1CCCCC1,[C][C][C][C][C][C][C][Ring1][=Branch1],"InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" | |
| Methylcyclopentane,-3.3,-2.452,CC1CCCC1,[C][C][C][C][C][C][Ring1][Branch1],"InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" | |
| Methyldymron,-3.35,-3.863,CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,[C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C17H20N2O/c1-17(2,14-10-6-4-7-11-14)18-16(20)19(3)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,20)" | |
| Methylparaben,-1.827,-2.441,COC(=O)c1ccc(O)cc1,[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3" | |
| methylthiouracil,-2.436,-0.547,Cc1cc(=O)[nH]c(=S)[nH]1,[C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2],"InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)" | |
| Metolcarb,-1.803,-1.947,c1ccccc1(OC(=O)NC),[C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C],"InChI=1S/C8H9NO2/c1-9-8(10)11-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)" | |
| Metoxuron,-2.564,-2.683,COc1ccc(NC(=O)N(C)C)cc1Cl,[C][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Cl],"InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)" | |
| Metribuzin,-2.253,-2.324,CSc1nnc(c(=O)n1N)C(C)(C)C,[C][S][C][=N][N][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][N][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3" | |
| Metronidazole,-1.22,-0.859,Cc1ncc(N(=O)=O)n1CCO,[C][C][=N][C][=C][Branch1][=Branch1][N][=Branch1][C][=O][=O][N][Ring1][Branch2][C][C][O],"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3" | |
| m-Fluorobromobenzene,-2.67,-3.467,Fc1cccc(Br)c1,[F][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],InChI=1S/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4H | |
| Mirex,-6.8,-6.155,ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl,[Cl][C][Branch2][Ring1][=C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl][C][Ring1][Branch2][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Ring2][Ring1][Ring1][Ring1][#C][Cl],"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18" | |
| m-Methylaniline,-0.85,-1.954,Cc1cccc(N)c1,[C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3" | |
| m-Nitroaniline,-2.19,-1.936,Nc1cccc(c1)N(=O)=O,[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2" | |
| m-Nitrophenol,-1.01,-2.318,Oc1cccc(c1)N(=O)=O,[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H" | |
| m-Nitrotoluene,-2.44,-2.64,Cc1cccc(c1)N(=O)=O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3" | |
| Monolinuron,-2.57,-2.948,CON(C)C(=O)Nc1ccc(Cl)cc1,[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)" | |
| Monotropitoside,-0.742,-1.493,COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][C][Branch2][Ring1][C][C][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O],"InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3" | |
| Monuron,-2.89,-2.671,CN(C)C(=O)Nc1ccc(Cl)cc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)" | |
| m-Xylene ,-2.82,-3.035,Cc1cccc(C)c1,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3" | |
| "N,N-Diethylaniline",-3.03,-3.16,CCN(CC)c1ccccc1,[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3" | |
| "N,N-Dimethylacetamide",1.11,0.123,CN(C)C(=O)C,[C][N][Branch1][C][C][C][=Branch1][C][=O][C],InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3 | |
| "N,N-Dimethylaniline",-1.92,-2.542,CN(C)c1ccccc1,[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" | |
| Naled,-2.28,-3.548,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][Branch1][C][Br][C][Branch1][C][Cl][Branch1][C][Cl][Br],"InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3" | |
| Napthacene,-8.6,-5.568,c1ccc2cc3cc4ccccc4cc3cc2c1,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C],InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H | |
| Napthalene,-3.6,-3.468,c1ccc2ccccc2c1,[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H | |
| Neburon,-4.77,-4.157,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)" | |
| Nerol,-2.46,-2.603,CC(C)=CCC/C(C)=C\CO,[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][\C][O],"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-" | |
| N-Ethylaniline,-1.7,-2.389,CCNc1ccccc1,[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3" | |
| Niclosamide,-4.7,-5.032,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][=Branch1][C][=O][=O],"InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)" | |
| Nimetazepam,-3.796,-3.557,CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" | |
| Niridazole,-3.22,-1.948,O=C1NCCN1c2ncc(s2)N(=O)=O,[O][=C][N][C][C][N][Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)" | |
| Nitramine,-3.561,-4.479,CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,[C][C][N][Branch1][Ring1][C][C][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][=N][C][Branch1][C][N][=C][Ring1][#Branch1][N][=Branch1][C][=O][=O][C][Branch1][C][F][Branch1][C][F][F][N][=Branch1][C][=O][=O],"InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3" | |
| Nitrapyrin,-3.76,-3.833,Clc1cccc(n1)C(Cl)(Cl)Cl,[Cl][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H" | |
| Nitrazepam,-3.796,-3.473,O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring1][=Branch1][N][Ring1][P][N][=Branch1][C][=O][=O],"InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)" | |
| Nitrobenzene,-1.8,-2.288,O=N(=O)c1ccccc1,[O][=N][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H | |
| Nitroethane,-0.22,-0.462,CCN(=O)=O,[C][C][N][=Branch1][C][=O][=O],"InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3" | |
| Nitrofen,-5.46,-5.361,Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,[Cl][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][C][Branch1][C][Cl][=C][Ring1][P],InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H | |
| Nitromethane,0.26,-0.042,CN(=O)=O,[C][N][=Branch1][C][=O][=O],InChI=1S/CH3NO2/c1-2(3)4/h1H3 | |
| N-Methylaniline ,-1.28,-2.097,CNc1ccccc1,[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" | |
| Nonane,-5.88,-3.678,CCCCCCCCC,[C][C][C][C][C][C][C][C][C],"InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" | |
| Norea,-3.171,-2.47,CN(C)C(=O)NC1CC2CC1C3CCCC23,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][Ring1][Branch1],"InChI=1S/C13H22N2O/c1-15(2)13(16)14-12-7-8-6-11(12)10-5-3-4-9(8)10/h8-12H,3-7H2,1-2H3,(H,14,16)" | |
| norethindrone acetate,-4.8,-4.241,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,[C][C][=Branch1][C][=O][O][C][Branch2][Ring1][=C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][O][C][C][C][Ring2][Ring1][C][Ring1][#C][C][C][#C],"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3" | |
| Norethisterone,-4.57,-2.669,CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C,[C][C][C][C][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][O][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][Branch1][C][O][C][#C],"InChI=1S/C20H26O3/c1-3-19(22)10-8-16-15-5-4-13-12-14(21)6-11-20(13,23)17(15)7-9-18(16,19)2/h1,12,15-17,22-23H,4-11H2,2H3" | |
| norflurazon,-4.046,-4.029,CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl,[C][N][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=Ring1][P][Cl],"InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3" | |
| o-Aminophenol,-0.72,-1.465,Nc1ccccc1O,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][O],"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2" | |
| o-Chloroaniline,-1.52,-2.392,Nc1ccccc1Cl,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2" | |
| o-Chlorobromobenzene,-3.19,-3.84,Clc1ccccc1Br,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],InChI=1S/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H | |
| o-Chloroiodobenzene,-3.54,-4.384,Clc1ccccc1I,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][I],InChI=1S/C6H4ClI/c7-5-3-1-2-4-6(5)8/h1-4H | |
| o-Chloronitrobenzene,-2.55,-2.775,Clc1ccccc1N(=O)=O,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H | |
| Octane,-5.24,-3.324,CCCCCCCC,[C][C][C][C][C][C][C][C],"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" | |
| O-Ethyl carbamate,0.85,-0.218,CCOC(=O)N,[C][C][O][C][=Branch1][C][=O][N],"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)" | |
| o-Fluorobromobenzene,-2.7,-3.467,Fc1ccccc1Br,[F][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],InChI=1S/C6H4BrF/c7-5-3-1-2-4-6(5)8/h1-4H | |
| o-Hydroxybenzamide,-1.82,-1.942,NC(=O)c1ccccc1O,[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)" | |
| o-Methoxyphenol,-1.96,-1.941,COc1ccccc1O,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" | |
| o-Nitroaniline,-1.96,-2.277,Nc1ccccc1N(=O)=O,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2" | |
| o-Nitroanisole,-1.96,-2.346,COc1ccccc1N(=O)=O,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3" | |
| o-Nitrophenol,-1.74,-2.318,Oc1ccccc1N(=O)=O,[O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H" | |
| o-Nitrotoluene,-2.33,-2.589,Cc1ccccc1N(=O)=O,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3" | |
| oryzalin,-5.16,-3.784,CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][S][Branch1][C][N][=Branch1][C][=O][=O][N][=Branch1][C][=O][=O],"InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)" | |
| o-Toluidine,-2.21,-1.922,Cc1ccccc1N,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N],"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3" | |
| Oxadiazon,-5.696,-5.265,CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,[C][C][Branch1][C][C][O][C][=C][C][=Branch1][#Branch2][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][N][=C][Branch1][=Branch1][O][C][Ring1][Branch1][=O][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3" | |
| Oxamyl,0.106,-0.908,CNC(=O)ON=C(SC)C(=O)N(C)C,[C][N][C][=Branch1][C][=O][O][N][=C][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C],"InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)" | |
| Oxycarboxin,-2.281,-2.169,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][Ring1][P],"InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)" | |
| o-Xylene ,-2.8,-3.004,Cc1ccccc1C,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" | |
| "p,p'-Biphenyldiamine ",-2.7,-2.613,Nc1ccc(cc1)c2ccc(N)cc2,[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2" | |
| "P,P'-DDE",-6.9,-6.553,ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,[Cl][C][Branch1][C][Cl][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H | |
| p-Aminophenol,-0.8,-1.231,Nc1ccc(O)cc1,[N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2" | |
| Parathion,-4.66,-3.949,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" | |
| p-benzidine,-2.7,-2.613,Nc1ccc(cc1)c2ccc(N)cc2,[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2" | |
| p-Bromoacetanilide,-3.083,-3.012,CC(=O)Nc1ccc(Br)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],"InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)" | |
| p-Bromoiodobenzene,-4.56,-4.754,Brc1ccc(I)cc1,[Br][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],InChI=1S/C6H4BrI/c7-5-1-3-6(8)4-2-5/h1-4H | |
| p-Chloroacetanilide,-2.843,-2.642,CC(=O)Nc1ccc(Cl)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)" | |
| p-Chloroaniline,-1.66,-2.392,Nc1ccc(Cl)cc1,[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" | |
| p-Chlorobromobenzene,-3.63,-3.928,Clc1ccc(Br)cc1,[Cl][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H | |
| p-Chloroiodobenzene,-4.03,-4.384,Clc1ccc(I)cc1,[Cl][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],InChI=1S/C6H4ClI/c7-5-1-3-6(8)4-2-5/h1-4H | |
| p-Chloronitrobenzene,-2.92,-2.901,Clc1ccc(cc1)N(=O)=O,[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H | |
| p-Cresol,-0.73,-2.313,Cc1ccc(O)cc1,[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3" | |
| Pebulate,-3.53,-3.131,CCCCN(CC)C(=O)SCCC,[C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][S][C][C][C],"InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3" | |
| Pencycuron,-5.915,-5.126,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],"InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)" | |
| Pentachlorobenzene,-5.65,-5.168,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H | |
| Pentachloroethane,-2.6,-3.382,ClC(Cl)C(Cl)(Cl)Cl,[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H" | |
| Pentachlorophenol,-4.28,-4.835,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H | |
| Pentamethylbenzene,-4.0,-3.993,Cc1cc(C)c(C)c(C)c1C,[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][C],"InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3" | |
| Pentane,-3.18,-2.261,CCCCC,[C][C][C][C][C],"InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" | |
| Pentobarbital,-2.39,-2.312,O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Ring1][C][C][C][Branch1][C][C][C][C][C],"InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)" | |
| Pentyl acetate,-1.89,-1.833,CCCCCOC(=O)C,[C][C][C][C][C][O][C][=Branch1][C][=O][C],"InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3" | |
| Pentyl propanoate,-2.25,-1.899,CCCCC(=O)OCC,[C][C][C][C][C][=Branch1][C][=O][O][C][C],"InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3" | |
| Pentylbenzene,-4.64,-3.899,CCCCCc1ccccc1,[C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3" | |
| Pentylcyclopentane,-6.08,-3.869,CCCCCC1CCCC1,[C][C][C][C][C][C][C][C][C][C][Ring1][Branch1],"InChI=1S/C10H20/c1-2-3-4-7-10-8-5-6-9-10/h10H,2-9H2,1H3" | |
| Perfluidone,-3.8,-4.945,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,[C][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C14H12F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9,18H,1H3" | |
| Permethrin,-6.291,-7.129,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2,[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],"InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3" | |
| Perylene,-8.804,-6.007,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,[C][=C][C][=C][C][=C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Ring1][P][=Ring1][=N][=C][Ring1][=Branch2][Ring1][=N],InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H | |
| p-Fluoroacetanilide,-1.78,-2.181,CC(=O)Nc1ccc(F)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],"InChI=1S/C8H8FNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)" | |
| Phenacetin,-2.35,-2.342,CCOc1ccc(NC(=O)C)cc1,[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch2],"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)" | |
| Phenanthrene,-5.26,-4.518,c1ccc2c(c1)ccc3ccccc32,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H | |
| Phenetole,-2.33,-2.66,CCOc1ccccc1,[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3" | |
| Phenmedipham,-4.805,-4.229,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][P],"InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)" | |
| Phenol,0.0,-1.991,c1ccccc1O,[C][=C][C][=C][C][=C][Ring1][=Branch1][O],"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" | |
| Phenylhydrazine,0.07,-1.866,NNc1ccccc1,[N][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2" | |
| Phenylmethanol,-0.4,-1.699,OCc1ccccc1,[O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" | |
| Phenylthiourea,-1.77,-1.701,NC(=S)Nc1ccccc1,[N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)" | |
| Phenytoin,-4.097,-3.057,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,[O][=C][N][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)" | |
| Phorate,-4.11,-3.747,CCOP(=S)(OCC)SCSCC,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][C],"InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3" | |
| Phosalone,-5.233,-5.024,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],"InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3" | |
| Phoxim,-4.862,-4.557,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][N][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3" | |
| phthalamide,-2.932,-0.636,c1cC2C(=O)NC(=O)C2cc1,[C][=C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][O],"InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-6H,(H,9,10,11)" | |
| Phthalonitrile,-2.38,-1.717,N#Cc1ccccc1C#N,[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H | |
| p-Hydroxyacetanilide,-1.03,-1.495,CC(=O)Nc1ccc(O)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)" | |
| p-Hydroxybenzaldehyde ,-0.96,-2.003,Oc1ccc(C=O)cc1,[O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" | |
| Picene,-7.87,-6.618,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][Ring1][=C],InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H | |
| Piperine,-3.46,-3.659,O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,[O][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1],"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2" | |
| Piperophos,-4.15,-4.637,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,[C][C][C][O][P][=Branch1][C][=S][Branch1][Branch1][O][C][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C],"InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3" | |
| Pirimicarb,-1.95,-2.34,CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=N][C][=Branch1][#Branch2][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C],InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 | |
| p-Methoxybenzaldehyde,-1.49,-2.252,COc1ccc(C=O)cc1,[C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3" | |
| p-Methylaniline ,-1.21,-1.954,Cc1ccc(N)cc1,[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3" | |
| p-Nitroaniline,-2.37,-1.936,Nc1ccc(cc1)N(=O)=O,[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2" | |
| p-Nitroanisole,-2.41,-2.522,COc1ccc(cc1)N(=O)=O,[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3" | |
| p-Nitrophenol,-0.74,-2.318,Oc1ccc(cc1)N(=O)=O,[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H" | |
| p-Nitrotoluene,-2.49,-2.64,Cc1ccc(cc1)N(=O)=O,[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O],"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3" | |
| p-Phenylphenol,-3.48,-3.701,Oc1ccc(cc1)c2ccccc2,[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H" | |
| Prasterone,-4.12,-3.564,CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,[C][C][C][C][C][C][Branch1][P][C][C][=C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3" | |
| Prednisolone,-3.18,-2.974,CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO,[C][C][C][C][Branch1][C][O][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P][C][C][C][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O],"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3" | |
| Primidone,-2.64,-1.897,CCC1(C(=O)NCNC1=O)c2ccccc2,[C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][N][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)" | |
| Procymidone,-4.8,-3.464,CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,[C][C][C][C][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][Branch2][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],"InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3" | |
| Progesterone,-4.42,-4.17,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,[C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3" | |
| Prometon,-2.478,-3.448,COc1nc(NC(C)C)nc(NC(C)C)n1,[C][O][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C],"InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)" | |
| Prometryn,-4.1,-3.693,CSc1nc(NC(C)C)nc(NC(C)C)n1,[C][S][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C],"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)" | |
| Propane,-1.94,-1.553,CCC,[C][C][C],"InChI=1S/C3H8/c1-3-2/h3H2,1-2H3" | |
| Propanil,-3.0,-3.644,CCC(=O)Nc1ccc(Cl)c(Cl)c1,[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)" | |
| Propazine,-4.43,-3.329,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,[C][C][Branch1][C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O],"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)" | |
| Propetamphos,-3.408,-2.826,CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C,[C][C][N][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=Branch1][N][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C],"InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)" | |
| Propiconazole,-3.493,-4.603,CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,[C][C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][Ring2][O][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],"InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3" | |
| Propionaldehyde,0.58,-0.394,CCC=O,[C][C][C][=O],"InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3" | |
| Propionitrile,0.28,-0.269,CCC#N,[C][C][C][#N],"InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3" | |
| Propoxur,-2.05,-2.409,CNC(=O)Oc1ccccc1OC(C)C,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C],"InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)" | |
| Propyl acetate,-0.72,-1.125,CCCOC(=O)C,[C][C][C][O][C][=Branch1][C][=O][C],"InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" | |
| Propyl butyrate,-1.92,-1.191,CCCC(=O)OC,[C][C][C][C][=Branch1][C][=O][O][C],"InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3" | |
| Propyl formate,-0.49,-0.757,CCCOC=O,[C][C][C][O][C][=O],"InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3" | |
| Propyl propanoate,-1.34,-1.545,CCCCC(=O)OC,[C][C][C][C][C][=Branch1][C][=O][O][C],"InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3" | |
| Propylbenzene ,-3.37,-3.281,CCCc1ccccc1,[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" | |
| Propylcyclopentane,-4.74,-3.16,CCCC1CCCC1,[C][C][C][C][C][C][C][C][Ring1][Branch1],"InChI=1S/C8H16/c1-2-5-8-6-3-4-7-8/h8H,2-7H2,1H3" | |
| Propylene,-1.08,-1.235,CC=C,[C][C][=C],"InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" | |
| Propylisopropylether,-1.34,-1.354,CCCOC(C)C,[C][C][C][O][C][Branch1][C][C][C],"InChI=1S/C6H14O/c1-4-5-7-6(2)3/h6H,4-5H2,1-3H3" | |
| Propyne,-0.41,-0.672,CC#C,[C][C][#C],"InChI=1S/C3H4/c1-3-2/h1H,2H3" | |
| p-t-Butylphenol,-2.41,-3.192,CC(C)(C)c1ccc(O)cc1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3" | |
| Pteridine,0.02,-0.906,c2cnc1ncncc1n2,[C][=C][N][=C][N][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H | |
| p-terphenyl,-7.11,-5.741,c1ccc(cc1)c2ccc(cc2)c3ccccc3,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H | |
| p-Toluenesulfonamide ,-1.74,-1.815,Cc1ccc(cc1)S(=O)(=O)N,[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],"InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)" | |
| p-Xylene ,-2.77,-3.035,Cc1ccc(C)cc1,[C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],"InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3" | |
| Pyrazinamide,-0.667,-0.674,NC(=O)c1cnccn1,[N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1],"InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)" | |
| Pyrazon,-2.878,-2.603,Nc2cnn(c1ccccc1)c(=O)c2Cl,[N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl],"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2" | |
| Pyrene,-6.176,-4.957,c1cc2ccc3cccc4ccc(c1)c2c34,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=C][C][Ring1][=N][=C][Ring1][O][Ring1][#Branch1],InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H | |
| Pyridazine,1.1,-0.619,c1ccnnc1,[C][=C][C][=N][N][=C][Ring1][=Branch1],InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H | |
| Pyridine,0.76,-1.481,c1ccncc1,[C][=C][C][=N][C][=C][Ring1][=Branch1],InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H | |
| Pyrimidine,1.1,-0.884,c1cncnc1,[C][=C][N][=C][N][=C][Ring1][=Branch1],InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H | |
| Pyrolan,-2.09,-3.141,CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C13H15N3O2/c1-10-9-12(18-13(17)15(2)3)16(14-10)11-7-5-4-6-8-11/h4-9H,1-3H3" | |
| Quinethazone,-3.29,-2.184,CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][S][Branch1][C][N][=Branch1][C][=O][=O],"InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)" | |
| Quinoline,-1.3,-2.663,c1ccc2ncccc2c1,[C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H | |
| Quinonamid,-5.03,-3.988,ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O,[Cl][C][Branch1][C][Cl][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],"InChI=1S/C13H8Cl3NO3/c14-8(15)5-9(18)17-11-10(16)12(19)6-3-1-2-4-7(6)13(11)20/h1-4,8H,5H2,(H,17,18)" | |
| Quintozene,-5.82,-5.098,Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][=Branch1][N][=Branch1][C][=O][=O][C][Branch1][C][Cl][=C][Ring1][N][Cl],InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9 | |
| Raffinose,-0.41,0.496,OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,[O][C][C][O][C][Branch1][Ring1][C][O][Branch2][Ring2][#Branch2][O][C][O][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2" | |
| Reposal,-2.696,-2.781,CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,[C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][Branch1],"InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-4-8-3-5-9(10)7-8/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)" | |
| rhodanine,-1.77,-0.396,C1SC(=S)NC1(=O),[C][S][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O],"InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)" | |
| Riboflavin,-3.685,-1.865,Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C,[C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)" | |
| Risocaine,-2.452,-2.709,CCCOC(=O)c1ccc(N)cc1,[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],"InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3" | |
| Ronnel,-5.72,-5.247,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],"InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3" | |
| Rovral,-4.376,-4.004,CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],"InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)" | |
| Salicin,-0.85,-0.975,OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,[O][C][C][O][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][P][O],"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2" | |
| Salicylamide,-1.836,-1.942,NC(=O)c1ccccc1O,[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)" | |
| salicylanilide,-3.59,-3.782,c1ccccc1NC(=O)c2c(O)cccc2,[C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1],"InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)" | |
| Santonin,-3.09,-2.43,CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,[C][C][C][C][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=Branch1][N][=C][Ring1][Branch2][C][Ring1][N][O][C][Ring1][#C][=O][C],"InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3" | |
| Secobarbital,-2.356,-2.415,O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,[O][=C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][C][=C],"InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)" | |
| Siduron,-4.11,-3.779,CC1CCCCC1NC(=O)Nc2ccccc2,[C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)" | |
| Simetryn,-2.676,-2.689,CSc1nc(nc(n1)N(C)C)N(C)C,[C][S][C][=N][C][=Branch1][=N][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C],InChI=1S/C8H15N5S/c1-12(2)6-9-7(13(3)4)11-8(10-6)14-5/h1-5H3 | |
| Sorbitol,1.09,0.647,OCC(O)C(O)C(O)C(O)CO,[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2" | |
| "Sparsomycin (3,8mg/ml)",-1.981,-1.57,CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,[C][S][C][S][=Branch1][C][=O][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O],"InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)" | |
| Spironolactone,-4.173,-3.842,CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45,[C][C][=Branch1][C][=O][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][Branch1][#C][C][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][Ring1][#C],"InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3" | |
| Stirofos,-4.522,-4.32,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][=Branch1][Ring1][=C][Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],"InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3" | |
| Styrene,-2.82,-2.85,C=Cc1ccccc1,[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2" | |
| Succinimide,0.3,0.282,O=C1CCC(=O)N1,[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],"InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)" | |
| Sulfallate,-3.39,-3.254,CCN(CC)C(=S)SCC(Cl)=C,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S][C][C][Branch1][C][Cl][=C],"InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3" | |
| Sulfanilamide,-1.34,-0.954,Nc1ccc(cc1)S(N)(=O)=O,[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O],"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)" | |
| Talbutal,-2.016,-2.06,CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O],"InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)" | |
| t-Butylbenzene ,-3.66,-3.554,CC(C)(C)c1ccccc1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3" | |
| t-Crotonaldehyde,0.32,-0.604,C/C=C/C=O,[C][/C][=C][/C][=O],"InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+" | |
| Terbacil,-2.484,-3.033,Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C,[C][C][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=Branch1][C][=O][C][=Ring1][Branch2][Cl][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)" | |
| Terbufos,-4.755,-4.367,CCOP(=S)(OCC)SCSC(C)(C)C,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][Branch1][C][C][Branch1][C][C][C],"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3" | |
| Terbumeton,-3.239,-3.505,CCNc1nc(NC(C)(C)C)nc(OC)n1,[C][C][N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][=N],"InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)" | |
| Terbutryn,-4.0,-3.75,CCNc1nc(NC(C)(C)C)nc(SC)n1,[C][C][N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][=N],"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)" | |
| Testosterone,-4.02,-3.659,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O,[C][C][C][C][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3" | |
| Tetrabromomethane,-3.14,-4.063,BrC(Br)(Br)Br,[Br][C][Branch1][C][Br][Branch1][C][Br][Br],"InChI=1S/CBr4/c2-1(3,4)5" | |
| Tetrachloroethylene,-2.54,-3.063,ClC(=C(Cl)Cl)Cl,[Cl][C][=Branch1][=Branch1][=C][Branch1][C][Cl][Cl][Cl],InChI=1S/C2Cl4/c3-1(4)2(5)6 | |
| Tetrachloromethane,-2.31,-2.607,ClC(Cl)(Cl)Cl,[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"InChI=1S/CCl4/c2-1(3,4)5" | |
| Tetradecane,-7.96,-5.45,CCCCCCCCCCCCCC,[C][C][C][C][C][C][C][C][C][C][C][C][C][C],"InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" | |
| Tetrafluthrin,-7.321,-6.339,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,[C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][Branch1][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][Branch1][C][C][C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2][F],"InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3" | |
| Tetrahydrofurane ,0.49,-0.62,C1CCOC1,[C][C][C][O][C][Ring1][Branch1],InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 | |
| Tetrahydropyran ,-0.03,-0.978,C1CCOCC1,[C][C][C][O][C][C][Ring1][=Branch1],InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2 | |
| Thalidomide,-2.676,-1.944,O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,[O][=C][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],"InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)" | |
| Theophylline,-1.39,-1.452,Cn1c(=O)n(C)c2nc[nH]c2c1=O,[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][O][=O],"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" | |
| thioanisole,-2.39,-2.87,c1ccccc1SC,[C][=C][C][=C][C][=C][Ring1][=Branch1][S][C],"InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" | |
| Thiometon,-3.091,-3.323,CCSCCSP(=S)(OC)OC,[C][C][S][C][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C],"InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3" | |
| Thiophene,-1.33,-2.232,c1ccsc1,[C][C][=C][S][C][=Ring1][Branch1],InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H | |
| Thiophenol ,-2.12,-2.758,Sc1ccccc1,[S][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H" | |
| Thiourea,0.32,0.329,NC(=S)N,[N][C][=Branch1][C][=S][N],"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)" | |
| Thymol,-2.22,-3.129,CC(C)c1ccc(C)cc1O,[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O],"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3" | |
| Toluene ,-2.21,-2.713,Cc1ccccc1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" | |
| t-Pentylbenzene,-4.15,-3.867,CC(C)(C)Cc1ccccc1,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"InChI=1S/C11H16/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3" | |
| "trans-1,4-Dimethylcyclohexane",-4.47,-3.305,C/C1CCC(\C)CC1,[C][/C][C][C][C][Branch1][C][\C][C][C][Ring1][#Branch1],"InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3" | |
| trans-2-Heptene ,-3.82,-2.784,CCCC/C=C/C,[C][C][C][C][/C][=C][/C],"InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+" | |
| trans-2-Pentene ,-2.54,-2.076,CC/C=C/C,[C][C][/C][=C][/C],"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+" | |
| Triadimefon,-3.61,-4.132,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1],"InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3" | |
| Triallate,-4.88,-4.578,CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,[C][C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][S][C][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl],"InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3" | |
| Triamcinolone,-3.68,-2.734,CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO,[C][C][C][C][Branch1][C][O][C][Branch1][C][F][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][N][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],"InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3" | |
| Triamterene,-2.404,-3.051,Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][C][Ring1][=N][=N][Ring2][Ring1][C],"InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)" | |
| Triazolam,-4.09,-3.948,Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,[C][C][=N][N][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],"InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3" | |
| Tribromomethane,-1.91,-2.904,BrC(Br)Br,[Br][C][Branch1][C][Br][Br],InChI=1S/CHBr3/c2-1(3)4/h1H | |
| Trichlorfon,-0.22,-1.866,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3" | |
| Trichloroacetonitrile,-2.168,-2.019,ClC(Cl)(Cl)C#N,[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][#N],"InChI=1S/C2Cl3N/c3-2(4,5)1-6" | |
| Trichloroethylene,-1.96,-2.312,ClC=C(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][Cl],InChI=1S/C2HCl3/c3-1-2(4)5/h1H | |
| Trichloromethane,-1.17,-1.812,ClC(Cl)Cl,[Cl][C][Branch1][C][Cl][Cl],InChI=1S/CHCl3/c2-1(3)4/h1H | |
| Trichloronate,-5.752,-5.225,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,[C][C][O][P][=Branch1][C][=S][Branch1][Ring1][C][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],"InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3" | |
| Triclosan,-4.46,-5.645,Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,[O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H" | |
| Tricresyl phosphate,-6.01,-6.39,Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,[C][C][=C][C][=C][Branch2][Ring1][=C][O][P][=Branch1][C][=O][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch2],"InChI=1S/C21H21O4P/c1-16-11-13-19(14-12-16)23-26(22,24-20-9-6-7-17(2)15-20)25-21-10-5-4-8-18(21)3/h4-15H,1-3H3" | |
| Trietazine,-4.06,-3.233,CCNc1nc(Cl)nc(n1)N(CC)CC,[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][Branch1][Ring1][C][C][C][C],"InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)" | |
| Triethyl phosphate,0.43,-0.953,CCOP(=O)(OCC)OCC,[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C],"InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3" | |
| Trifluralin,-5.68,-5.205,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N][=Branch1][C][=O][=O][C][Branch1][C][F][Branch1][C][F][F][N][=Branch1][C][=O][=O],"InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3" | |
| Triphenylene,-6.726,-5.568,c1ccc2c(c1)c3ccccc3c4ccccc24,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H | |
| Urea,0.96,0.832,NC(=O)N,[N][C][=Branch1][C][=O][N],"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)" | |
| Valeraldehyde,-0.85,-1.103,CCCCC=O,[C][C][C][C][C][=O],"InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3" | |
| vamidothion,1.144,-1.446,CNC(=O)C(C)SCCSP(=O)(OC)(OC),[C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][C][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],"InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)" | |
| Vinclozolin,-4.925,-4.377,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,[C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C],"InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3" | |
| Xipamide,-3.79,-3.642,Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch2][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O],"InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)" | |
| XMC,-2.581,-2.688,CNC(=O)Oc1cc(C)cc(C)c1,[C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],"InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)" | |