| smiles,Compound ID,ESOL predicted log solubility in mols per litre,Minimum Degree,Molecular Weight,Number of H-Bond Donors,Number of Rings,Number of Rotatable Bonds,Polar Surface Area,measured log solubility in mols per litre | |
| CC(C)=CCCC(C)=CC(=O),citral,-2.5789999999999997,1,152.237,0,0,4,17.07,-2.06 | |
| CCCC=C,1-Pentene ,-2.01,1,70.135,0,0,2,0.0,-2.68 | |
| CCCCCCCCCCCCCC,Tetradecane,-5.45,1,198.39399999999995,0,0,11,0.0,-7.96 | |
| CC(C)Cl,2-Chloropropane,-1.585,1,78.542,0,0,0,0.0,-1.41 | |
| CCC(C)CO,2-Methylbutanol,-1.027,1,88.14999999999999,1,0,2,20.23,-0.47 | |
| CCCCCCCCCC(C)O,2-Undecanol,-3.096,1,172.312,1,0,8,20.23,-2.94 | |
| CCOP(=S)(OCC)SCSCC,Phorate,-3.747,1,260.38599999999997,0,0,8,18.46,-4.11 | |
| CCCCCCCO,1-Heptanol,-1.751,1,116.204,1,0,5,20.23,-1.81 | |
| CCCCCCCC(=O)OC,Methyl octanoate,-2.608,1,158.241,0,0,6,26.3,-3.17 | |
| CCOP(=S)(OCC)SCSC(C)(C)C,Terbufos,-4.367,1,288.44,0,0,7,18.46,-4.755 | |
| ClC(=C)Cl,"1,1-Dichloroethylene",-1.939,1,96.944,0,0,0,0.0,-1.64 | |
| CCCCC=O,Valeraldehyde,-1.103,1,86.13399999999999,0,0,3,17.07,-0.85 | |
| CCCCCCCI,1-Iodoheptane,-3.904,1,226.101,0,0,5,0.0,-4.81 | |
| OCCCC=C,4-Pentene-1-ol,-0.7909999999999999,1,86.134,1,0,3,20.23,-0.15 | |
| CC(C)OC=O,Isopropyl formate,-0.684,1,88.106,0,0,2,26.3,-0.63 | |
| CCCCCC(C)O,2-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.55 | |
| CCCCCCC#C,1-Octyne ,-2.509,1,110.2,0,0,4,0.0,-3.66 | |
| CC(C)CCC(C)(C)C,"2,2,5-Trimethylhexane",-3.631,1,128.259,0,0,2,0.0,-5.05 | |
| CCCC(=O)C,2-Pentanone,-0.846,1,86.13399999999999,0,0,2,17.07,-0.19 | |
| CCCOC(=O)CC,Methyl butyrate,-1.545,1,116.15999999999998,0,0,3,26.3,-0.82 | |
| CCC(Br)(CC)C(=O)NC(N)=O,Carbromal,-2.198,1,237.097,2,0,3,72.19,-2.68 | |
| CCCCC(=O)OCC,Pentyl propanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-2.25 | |
| CC(C)CCOC(=O)C,Isopentyl acetate,-1.817,1,130.18699999999998,0,0,3,26.3,-1.92 | |
| CCCBr,1-Bromopropane,-1.949,1,122.993,0,0,1,0.0,-1.73 | |
| COP(=S)(OC)SCC(=O)N(C)C=O,Formothion,-2.0869999999999997,1,257.27299999999997,0,0,6,55.84,-1.995 | |
| NC(=S)N,Thiourea,0.3289999999999999,1,76.12400000000001,2,0,0,52.04,0.32 | |
| ClC(Cl)(Cl)C(Cl)(Cl)Cl,Hexachloroethane,-4.215,1,236.74,0,0,0,0.0,-3.67 | |
| CCCN(=O)=O,1-Nitropropane,-0.816,1,89.09399999999998,0,0,2,43.14,-0.8 | |
| CCCOC(C)C,Propylisopropylether,-1.354,1,102.17699999999998,0,0,3,9.23,-1.34 | |
| ClCCl,Dichloromethane,-1.156,1,84.93299999999999,0,0,0,0.0,-0.63 | |
| COC=O,Methyl formate,-0.048,1,60.05200000000001,0,0,1,26.3,0.58 | |
| CC(C)C,2-Methylpropane,-1.891,1,58.123999999999995,0,0,0,0.0,-2.55 | |
| CCCCC,Pentane,-2.261,1,72.151,0,0,2,0.0,-3.18 | |
| CCCC(=C)C,2-Methyl-1-Pentene,-2.3480000000000003,1,84.16199999999999,0,0,2,0.0,-3.03 | |
| CC(C)C(C)C(C)C,"2,3,4-Trimethylpentane",-3.276,1,114.232,0,0,2,0.0,-4.8 | |
| CCCCCCCCC=C,1-Decene,-3.781,1,140.26999999999998,0,0,7,0.0,-5.51 | |
| CC(=O)OCC(COC(=O)C)OC(=O)C,Glyceryl triacetate,-1.285,1,218.205,0,0,5,78.9,-0.6 | |
| CCCCCCCBr,1-Bromoheptane,-3.366,1,179.101,0,0,5,0.0,-4.43 | |
| CCOC(=O)CC(=O)OCC,Malonic acid diethylester,-1.413,1,160.16899999999998,0,0,4,52.60000000000001,-0.82 | |
| CC/C=C/C,trans-2-Pentene ,-2.076,1,70.135,0,0,1,0.0,-2.54 | |
| ClC=C(Cl)Cl,Trichloroethylene,-2.312,1,131.389,0,0,0,0.0,-1.96 | |
| CO,Methanol,0.441,1,32.042,1,0,0,20.23,1.57 | |
| CCC(=O)C,2-Butanone,-0.491,1,72.107,0,0,1,17.07,0.52 | |
| CCCCCCO,1-Hexanol,-1.3969999999999998,1,102.177,1,0,4,20.23,-1.24 | |
| CCCCCCl,1-Chloropentane,-2.294,1,106.596,0,0,3,0.0,-2.73 | |
| C=CC=C,"1,3-Butadiene",-1.376,1,54.09199999999999,0,0,1,0.0,-1.87 | |
| CCCOC(=O)C,Propyl acetate,-1.125,1,102.13299999999998,0,0,2,26.3,-0.72 | |
| NC(=O)CCl ,chloroacetamide,-0.106,1,93.513,1,0,1,43.09,-0.02 | |
| CCCCCC=O,Caproaldehyde,-1.457,1,100.161,0,0,4,17.07,-1.3 | |
| CC(C)=CCC/C(C)=C\CO,Nerol,-2.603,1,154.253,1,0,4,20.23,-2.46 | |
| CCN(=O)=O,Nitroethane,-0.462,1,75.067,0,0,1,43.14,-0.22 | |
| CCCC(C)(COC(N)=O)COC(N)=O ,Meprobamate,-1.376,1,218.25299999999996,2,0,6,104.64,-1.807 | |
| CI,Iodomethane,-1.646,1,141.939,0,0,0,0.0,-1.0 | |
| CCCCC(=O)CCCC,5-Nonanone,-2.329,1,142.242,0,0,6,17.07,-2.58 | |
| CCC(C)CC,3-Methylpentane,-2.6,1,86.178,0,0,2,0.0,-3.68 | |
| ClCC#N,Chloroacetonitrile,-0.4479999999999999,1,75.498,0,0,0,23.79,-0.092 | |
| CCCCCCCCC(=O)OCC,Ethyl nonanoate,-3.3160000000000003,1,186.295,0,0,8,26.3,-3.8 | |
| CCC(C)Cl,2-Chlorobutane,-1.94,1,92.569,0,0,1,0.0,-1.96 | |
| CCCCC#C,1-Hexyne ,-1.801,1,82.14599999999999,0,0,2,0.0,-2.36 | |
| CCCCCCCC#C,1-Nonyne ,-2.864,1,124.227,0,0,5,0.0,-4.24 | |
| CC(C)OC(C)C,Diisopropyl ether ,-1.281,1,102.177,0,0,2,9.23,-1.1 | |
| CNN,Methyl hydrazine,0.5429999999999999,1,46.073,2,0,0,38.05,1.34 | |
| CC#C,Propyne,-0.672,1,40.065000000000005,0,0,0,0.0,-0.41 | |
| CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C,Propetamphos,-2.826,1,281.314,1,0,7,56.790000000000006,-3.408 | |
| C=CC=O,Acrolein,-0.184,1,56.064,0,0,1,17.07,0.57 | |
| CCCCl,1-Chloropropane,-1.585,1,78.542,0,0,1,0.0,-1.47 | |
| CCOC(=O)C,Ethyl acetate,-0.77,1,88.106,0,0,1,26.3,-0.04 | |
| CCCC(C)(C)C,"2,2-Dimethylpentane",-2.938,1,100.20499999999998,0,0,1,0.0,-4.36 | |
| CCCCOC(=O)CCCCCCCCC(=O)OCCCC,dibutyl sebacate,-4.726,1,314.46600000000007,0,0,15,52.60000000000001,-3.896 | |
| CC(=C)C=C,"2-Methyl-1,3-Butadiene ",-1.714,1,68.11900000000001,0,0,1,0.0,-2.03 | |
| CC(C)=CCCC(O)(C)C=C,linalool,-2.399,1,154.253,1,0,4,20.23,-1.99 | |
| OCC(O)C(O)C(O)C(O)CO ,mannitol,0.647,1,182.172,6,0,5,121.38,0.06 | |
| CCCC(=O)CCC,4-Heptanone,-1.62,1,114.188,0,0,4,17.07,-1.3 | |
| CC(=O)C(C)(C)C,"3,3-Dimethyl-2-butanone",-1.25,1,100.161,0,0,0,17.07,-0.72 | |
| ClC(Cl)(Cl)C#N,Trichloroacetonitrile,-2.019,1,144.388,0,0,0,23.79,-2.168 | |
| CCCCCCCCC(=O)C,2-Decanone,-2.617,1,156.269,0,0,7,17.07,-3.3 | |
| CSC,Dimethyl sulfide,-0.758,1,62.137,0,0,0,0.0,-0.45 | |
| CCOC(=O)N,O-Ethyl carbamate,-0.218,1,89.09400000000001,1,0,1,52.32,0.85 | |
| CC(C)C(O)C(C)C,"2,4-Dimethyl-3-pentanol",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-1.22 | |
| CCCCBr,1-Bromobutane,-2.303,1,137.01999999999998,0,0,2,0.0,-2.37 | |
| CC(C)CC(=O)C,4-Methyl-2-pentanone,-1.1840000000000002,1,100.161,0,0,2,17.07,-0.74 | |
| OCC(O)C(O)C(O)C(O)CO,Sorbitol,0.647,1,182.172,6,0,5,121.38,1.09 | |
| CCS,Ethanethiol,-0.968,1,62.137,1,0,0,0.0,-0.6 | |
| ClCC(Cl)Cl,"1,1,2-Trichloroethane",-1.961,1,133.405,0,0,1,0.0,-1.48 | |
| CCCCCCCCl,1-Chloroheptane,-3.003,1,134.65,0,0,5,0.0,-4.0 | |
| ClC(Cl)C(Cl)Cl,"1,1,2,2-Tetrachloroethane",-2.549,1,167.85,0,0,1,0.0,-1.74 | |
| CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl,Dimecron,-2.426,1,299.6909999999999,0,0,8,65.07000000000001,0.523 | |
| CCCCCCCl,1-Chlorohexane,-2.648,1,120.623,0,0,4,0.0,-3.12 | |
| CCCCCCCCCCCCCCCCCCCCCCCCCC,hexacosane,-9.702,1,366.7180000000002,0,0,23,0.0,-8.334 | |
| CC(Cl)Cl,"1,1-Dichloroethane",-1.5759999999999998,1,98.96,0,0,0,0.0,-1.29 | |
| ClC(Cl)(Cl)Cl,Tetrachloromethane,-2.607,1,153.823,0,0,0,0.0,-2.31 | |
| COC(C)(C)C,Methyl t-butyl ether ,-0.984,1,88.14999999999999,0,0,0,9.23,-0.24 | |
| CCCCCCCCCCCCCCCCO,1-Hexadecanol,-4.94,1,242.44699999999992,1,0,14,20.23,-7.0 | |
| CCC(C)(C)CO,"2,2-Dimethyl-1-butanol",-1.365,1,102.17699999999998,1,0,2,20.23,-1.04 | |
| CCCOC(=O)CCC,Ethyl pentanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-1.75 | |
| CCCOC=O,Propyl formate,-0.757,1,88.10599999999998,0,0,3,26.3,-0.49 | |
| CC(C)CC(C)C,"2,4-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.26 | |
| CCCCCCCCCC(=O)OCC,Ethyl decanoate,-3.671,1,200.32199999999995,0,0,9,26.3,-4.1 | |
| CCCOCC,Ethyl propyl ether,-1.072,1,88.14999999999999,0,0,3,9.23,-0.66 | |
| CC(C)O,2-Propanol,-0.261,1,60.096,1,0,0,20.23,0.43 | |
| ClC(Br)Br,Chlorodibromethane,-2.54,1,208.28,0,0,0,0.0,-1.9 | |
| CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,Malathion,-3.391,1,330.3640000000001,0,0,9,71.06,-3.37 | |
| C/C=C/C=O,t-Crotonaldehyde,-0.604,1,70.09100000000001,0,0,1,17.07,0.32 | |
| CCCCCC(=O)OC,Methyl hexanoate,-1.899,1,130.18699999999998,0,0,4,26.3,-1.87 | |
| CCC(=O)OC,Methyl propionate,-0.836,1,88.106,0,0,1,26.3,-0.14 | |
| CCCC(=O)OC,Propyl butyrate,-1.1909999999999998,1,102.13299999999998,0,0,2,26.3,-1.92 | |
| CCCCCC(=O)OCC,Ethyl hexanoate,-2.254,1,144.21399999999997,0,0,5,26.3,-2.35 | |
| CCCCCCC=C,1-Octene ,-3.073,1,112.216,0,0,5,0.0,-4.44 | |
| CCCC(O)CC,3-Hexanol,-1.324,1,102.177,1,0,3,20.23,-0.8 | |
| CCCCCCCC(C)O,2-Nonanol,-2.387,1,144.258,1,0,6,20.23,-2.74 | |
| CCCC(=O)CC,3-Hexanone,-1.266,1,100.161,0,0,3,17.07,-0.83 | |
| ClCBr,Bromochloromethane,-1.519,1,129.384,0,0,0,0.0,-0.89 | |
| CCN(CC)C(=S)SSC(=S)N(CC)CC,Disulfiram,-3.862,1,296.5520000000001,0,0,4,6.48,-4.86 | |
| CCCCCCCCO,1-Octanol,-2.105,1,130.23100000000002,1,0,6,20.23,-2.39 | |
| CCSCC,Diethyl sulfide,-1.598,1,90.191,0,0,2,0.0,-1.34 | |
| ClCCCl,"1,2-Dichloroethane",-1.374,1,98.96,0,0,1,0.0,-1.06 | |
| CCC(C)(C)Cl,2-Chloro-2-methylbutane,-2.278,1,106.596,0,0,1,0.0,-2.51 | |
| ClCCBr,1-Chloro-2-bromoethane,-1.7380000000000002,1,143.411,0,0,1,0.0,-1.32 | |
| CCCCCCCC=C,1-Nonene ,-3.427,1,126.243,0,0,6,0.0,-5.05 | |
| CCC(C)(O)CC,3-Methyl-3-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.36 | |
| CCCCC(C)O,2-Hexanol,-1.324,1,102.17699999999998,1,0,3,20.23,-0.89 | |
| CCCCCO,1-Pentanol,-1.042,1,88.14999999999999,1,0,3,20.23,-0.6 | |
| ClCCC#N ,3-chloropropionitrile,-0.522,1,89.525,0,0,1,23.79,-0.29 | |
| CC(C)C(C)O,3-Methyl-2-butanol,-0.954,1,88.14999999999999,1,0,1,20.23,-0.18 | |
| CCCCCCCCCC(=O)OC,Methyl decanoate,-3.3160000000000003,1,186.295,0,0,8,26.3,-4.69 | |
| CC(C)CBr,1-Bromo-2-methylpropane,-2.2880000000000003,1,137.01999999999998,0,0,1,0.0,-2.43 | |
| CCI,Iodoethane,-2.066,1,155.966,0,0,0,0.0,-1.6 | |
| CCCCCCBr,1-Bromohexane,-3.012,1,165.074,0,0,4,0.0,-3.81 | |
| CCCC(C)C,2-Methylpentane,-2.6,1,86.178,0,0,2,0.0,-3.74 | |
| BrC(Br)Br,Tribromomethane,-2.904,1,252.731,0,0,0,0.0,-1.91 | |
| COP(=O)(OC)C(O)C(Cl)(Cl)Cl,Trichlorfon,-1.866,1,257.437,1,0,3,55.760000000000005,-0.22 | |
| CC(C)Br,2-Bromopropane,-1.949,1,122.993,0,0,0,0.0,-1.59 | |
| CC(C)CC(C)(C)C,"2,2,4-Trimethylpentane",-3.276,1,114.232,0,0,1,0.0,-4.74 | |
| CCC,Propane,-1.5530000000000002,1,44.096999999999994,0,0,0,0.0,-1.94 | |
| CCOC=C,Ethyl vinyl ether,-0.857,1,72.10700000000001,0,0,2,9.23,-0.85 | |
| CCC#C,1-Butyne,-1.092,1,54.09199999999999,0,0,0,0.0,-1.24 | |
| CCCCC(C)(O)CC,3-Methyl-3-heptanol,-2.017,1,130.23099999999997,1,0,4,20.23,-1.6 | |
| CC#N,Acetonitrile,0.152,1,41.053,0,0,0,23.79,0.26 | |
| ClCC(Cl)(Cl)Cl,"1,1,1,2-Tetrachloroethane",-2.7939999999999996,1,167.85,0,0,0,0.0,-2.18 | |
| CCCCO,1-Butanol,-0.688,1,74.12299999999999,1,0,2,20.23,0.0 | |
| CC(C)CCO,3-Methylbutan-1-ol,-1.027,1,88.14999999999999,1,0,2,20.23,-0.51 | |
| CC(=C)C,2-Methylpropene,-1.5730000000000002,1,56.108,0,0,0,0.0,-2.33 | |
| CC(=C)C(=C)C,"2,3-Dimethyl-1,3-Butadiene",-2.052,1,82.146,0,0,1,0.0,-2.4 | |
| CCCI,1-Iodopropane,-2.486,1,169.993,0,0,1,0.0,-2.29 | |
| CCCO,1-Propanol,-0.3339999999999999,1,60.096,1,0,1,20.23,0.62 | |
| CCCC(C)O,2-Pentanol,-0.97,1,88.14999999999999,1,0,2,20.23,-0.29 | |
| ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,"Hexachloro-1,3-butadiene",-4.546,1,260.762,0,0,1,0.0,-4.92 | |
| CCC(C)CCO,3-Methyl-2-pentanol,-1.308,1,102.177,1,0,3,20.23,-0.71 | |
| CCCCI,1-Iodobutane,-2.841,1,184.02,0,0,2,0.0,-2.96 | |
| CCCCCCCC(=O)OCC,Ethyl octanoate,-2.9619999999999997,1,172.26799999999997,0,0,7,26.3,-3.39 | |
| CCSSCC,Diethyldisulfide,-2.364,1,122.258,0,0,3,0.0,-2.42 | |
| CCOCCOCC,"1,2-Diethoxyethane ",-0.833,1,118.176,0,0,5,18.46,-0.77 | |
| CCCCCC=C,1-Heptene,-2.718,1,98.189,0,0,4,0.0,-3.73 | |
| CCCCN(CC)C(=O)SCCC,Pebulate,-3.131,1,203.35099999999997,0,0,6,20.31,-3.53 | |
| CCCCOC=O,Butyl acetate,-1.111,1,102.13299999999998,0,0,4,26.3,-1.37 | |
| BrC(Cl)Cl,Bromodichloromethane,-2.176,1,163.82899999999998,0,0,0,0.0,-1.54 | |
| CBr,Bromomethane,-1.109,1,94.939,0,0,0,0.0,-0.79 | |
| CC(C)C=C,3-Methyl-1-Butene,-1.994,1,70.135,0,0,1,0.0,-2.73 | |
| CC,Ethane,-1.132,1,30.07,0,0,0,0.0,-1.36 | |
| CC(=O)N,Acetamide,0.494,1,59.068,1,0,0,43.09,1.58 | |
| CC(O)C(C)(C)C,"3,3-Dimethyl-2-butanol",-1.2919999999999998,1,102.177,1,0,0,20.23,-0.62 | |
| CCCC(=O)OCC,Methyl pentanoate,-1.545,1,116.15999999999998,0,0,3,26.3,-1.36 | |
| CCCCCCCCCO,1-Nonanol,-2.46,1,144.258,1,0,7,20.23,-3.01 | |
| BrCBr,Dibromomethane,-1.883,1,173.83499999999998,0,0,0,0.0,-1.17 | |
| CCSC(=O)N(CC(C)C)CC(C)C,Butylate,-3.4530000000000003,1,217.378,0,0,5,20.31,-3.68 | |
| O=N(=O)OCC(CON(=O)=O)ON(=O)=O ,nitroglycerin,-2.029,1,227.085,0,0,8,157.11,-2.22 | |
| CCCCCl,1-Chlorobutane,-1.94,1,92.569,0,0,2,0.0,-2.03 | |
| CCNC(=S)NCC,"1,3-diethylthiourea",-1.028,1,132.232,2,0,2,24.06,-1.46 | |
| CCCCC(=O)OC,Propyl propanoate,-1.545,1,116.15999999999998,0,0,3,26.3,-1.34 | |
| CCCCCOC(=O)CC,Ethyl butyrate,-2.254,1,144.21399999999997,0,0,5,26.3,-1.28 | |
| CCBr,Bromoethane,-1.529,1,108.966,0,0,0,0.0,-1.09 | |
| CCC#CCC,3-Hexyne,-1.933,1,82.14599999999999,0,0,0,0.0,-1.99 | |
| CCC(=C)C,2-Methyl-1-Butene,-1.994,1,70.13499999999999,0,0,1,0.0,-2.73 | |
| CCOC(C)OCC,"1,1-Diethoxyethane ",-0.899,1,118.176,0,0,4,18.46,-0.43 | |
| CCCCOCCO,2-Butoxyethanol,-0.775,1,118.176,1,0,5,29.46,-0.42 | |
| ClCCCCl,"1,3-Dichloropropane",-1.618,1,112.987,0,0,2,0.0,-1.62 | |
| CC(C)C(C)C,"2,3-Dimethylbutane",-2.5839999999999996,1,86.178,0,0,1,0.0,-3.65 | |
| CCC=C,1-Butene,-1.655,1,56.108,0,0,1,0.0,-1.94 | |
| FC(F)(Cl)C(F)(Cl)Cl,"1,1,2-Trichlorotrifluoroethane",-3.077,1,187.37500000000003,0,0,1,0.0,-3.04 | |
| CCC#N,Propionitrile,-0.2689999999999999,1,55.07999999999999,0,0,0,23.79,0.28 | |
| OCC(O)CO,Glycerol,0.688,1,92.094,3,0,2,60.69,1.12 | |
| CCCCOC,Methyl butyl ether ,-1.072,1,88.14999999999999,0,0,3,9.23,-0.99 | |
| CN(C)C(=O)C,"N,N-Dimethylacetamide",0.123,1,87.12199999999999,0,0,0,20.31,1.11 | |
| C=C,Ethylene,-0.815,1,28.053999999999995,0,0,0,0.0,-0.4 | |
| CC(C)(C)CCO,"3,3-Dimethyl-1-butanol",-1.365,1,102.177,1,0,1,20.23,-0.5 | |
| CC(C)SC(C)C,Diisopropylsulfide,-2.162,1,118.245,0,0,2,0.0,-2.24 | |
| CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,Ethion,-5.471,1,384.4870000000002,0,0,12,36.92,-5.54 | |
| CCCC(C)(C)CO,"2,2-Dimethylpentanol",-1.719,1,116.20399999999998,1,0,3,20.23,-1.52 | |
| CCCOC,Methyl propyl ether ,-0.718,1,74.12299999999999,0,0,2,9.23,-0.39 | |
| CC(C)OC(=O)C,Isopropyl acetate,-1.1909999999999998,1,102.133,0,0,1,26.3,-0.55 | |
| ClC=C,Chloroethylene,-1.188,1,62.499,0,0,0,0.0,-1.75 | |
| BrC(Br)(Br)Br,Tetrabromomethane,-4.063,1,331.62699999999995,0,0,0,0.0,-3.14 | |
| CCCCCCCCC,Nonane,-3.678,1,128.259,0,0,6,0.0,-5.88 | |
| CCCCCC(C)C,2-Methylheptane,-3.3080000000000003,1,114.232,0,0,4,0.0,-5.08 | |
| CCC(O)C(C)C,2-Methyl-3-pentanol,-1.308,1,102.177,1,0,2,20.23,-0.7 | |
| CCCCCCC,Heptane,-2.97,1,100.205,0,0,4,0.0,-4.53 | |
| CCCCCC(=O)C,2-Heptanone,-1.554,1,114.188,0,0,4,17.07,-1.45 | |
| COP(=O)(NC(C)=O)SC ,Acephate,-0.416,1,183.169,1,0,3,55.4,0.54 | |
| CCCCSP(=O)(SCCCC)SCCCC,DEF,-4.074,1,314.5220000000001,0,0,12,17.07,-5.14 | |
| CC=C(C)C,2-Methy-2-Butene,-1.994,1,70.13499999999999,0,0,0,0.0,-2.56 | |
| CCCC(C)(O)CC,3-Methyl-3-hexanol,-1.663,1,116.20399999999998,1,0,3,20.23,-0.98 | |
| CCCCCCCC,Octane,-3.324,1,114.232,0,0,5,0.0,-5.24 | |
| CCC=O,Propionaldehyde,-0.3939999999999999,1,58.08,0,0,1,17.07,0.58 | |
| ClC(Cl)Cl,Trichloromethane,-1.812,1,119.378,0,0,0,0.0,-1.17 | |
| CCCCC(CC)C=O,2-Ethylhexanal,-2.232,1,128.21499999999995,0,0,5,17.07,-2.13 | |
| CCC(CC)C=O,2-Ethylbutanal,-1.523,1,100.161,0,0,3,17.07,-1.52 | |
| CCCOCCC,Dipropyl ether,-1.426,1,102.177,0,0,4,9.23,-1.62 | |
| CCCCCCCCCCCCCCO,1-Tetradecanol,-4.231,1,214.39299999999992,1,0,12,20.23,-5.84 | |
| NC(=O)N,Urea,0.8320000000000001,1,60.056,2,0,0,69.11,0.96 | |
| CCCC#C,1-Pentyne,-1.446,1,68.11899999999999,0,0,1,0.0,-1.64 | |
| CCCCCCCCCCCCCCCCCCO,1-Octadecanol,-5.649,1,270.50099999999986,1,0,16,20.23,-8.4 | |
| CC(C)CCOC=O,Isopentyl formate,-1.449,1,116.15999999999998,0,0,4,26.3,-1.52 | |
| CCOP(=O)(OCC)OCC,Triethyl phosphate,-0.953,1,182.156,0,0,6,44.760000000000005,0.43 | |
| CC(C)N(=O)=O,2-Nitropropane,-0.743,1,89.094,0,0,1,43.14,-0.62 | |
| OCC(O)C(O)CO,Erythritol,0.675,1,122.12,4,0,3,80.92,0.7 | |
| CNC(=O)C=C(C)OP(=O)(OC)OC,Azodrin,-0.949,1,223.16499999999996,1,0,5,73.86,0.6509999999999999 | |
| CCC(C)C(C)C,"2,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.28 | |
| CCCCCC#C,1-Heptyne,-2.155,1,96.173,0,0,3,0.0,-3.01 | |
| ClCC(C)C,1-Chloro-2-methylpropane,-1.924,1,92.569,0,0,1,0.0,-2.0 | |
| CCCCCCCCCCCC(=O)OC,methyl laurate,-4.025,1,214.34899999999996,0,0,10,26.3,-4.69 | |
| CCCSCCC,Di-n-propylsulfide,-2.307,1,118.245,0,0,4,0.0,-2.58 | |
| CCCCCBr,1-Bromopentane,-2.658,1,151.047,0,0,3,0.0,-3.08 | |
| CCCC/C=C/C,trans-2-Heptene ,-2.784,1,98.18899999999998,0,0,3,0.0,-3.82 | |
| CC(Cl)(Cl)Cl,"1,1,1-Trichloroethane",-2.232,1,133.405,0,0,0,0.0,-2.0 | |
| CCOCC,Diethyl ether ,-0.718,1,74.123,0,0,2,9.23,-0.09 | |
| COCOC,Dimethoxymethane,0.092,1,76.095,0,0,2,18.46,0.48 | |
| CCC(C)O,Butan-2-ol,-0.616,1,74.12299999999999,1,0,1,20.23,0.47 | |
| C=CCS(=O)SCC=C,allicin,-2.045,1,162.27899999999997,0,0,5,17.07,-0.83 | |
| CC(C)COC=O,Isobutyl formate,-1.095,1,102.13299999999998,0,0,3,26.3,-1.01 | |
| CCCCCC,Hexane ,-2.615,1,86.178,0,0,3,0.0,-3.84 | |
| COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,Naled,-3.548,1,380.784,0,0,5,44.760000000000005,-2.28 | |
| CC(C)CC(C)(C)O,"2,4-Dimethyl-2-pentanol ",-1.6469999999999998,1,116.20399999999998,1,0,2,20.23,-0.92 | |
| CCC(C)(C)C,"2,2-Dimethylbutane",-2.5839999999999996,1,86.17799999999998,0,0,0,0.0,-3.55 | |
| C=CCC=C,"1,4-Pentadiene ",-1.758,1,68.119,0,0,2,0.0,-2.09 | |
| CCCCCC(O)CC,3-Octanol,-2.033,1,130.23099999999997,1,0,5,20.23,-1.98 | |
| CCCC(C)CO,2-Methylpentanol,-1.381,1,102.177,1,0,3,20.23,-1.11 | |
| CCCCC(C)(C)O,2-Methyl-2-hexanol,-1.663,1,116.20399999999998,1,0,3,20.23,-1.08 | |
| COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,Methoprene,-4.795,1,310.47800000000007,0,0,10,35.53,-5.19 | |
| CCOC(=O)CC,Ethyl propionate,-1.1909999999999998,1,102.133,0,0,2,26.3,-0.66 | |
| NC(N)=NC#N ,2-cyanoguanidine,0.361,1,84.082,2,0,0,88.19,-0.31 | |
| ClC(Cl)(Cl)N(=O)=O,Chloropicrin,-1.866,1,164.375,0,0,0,43.14,-2.0 | |
| CCCCCCC(=O)OCC,Ethyl heptanoate,-2.608,1,158.241,0,0,6,26.3,-2.74 | |
| COC(=O)C,Methyl acetate,-0.416,1,74.07900000000001,0,0,0,26.3,0.46 | |
| CCCC(O)C=C,1-Hexene-3-ol,-1.199,1,100.161,1,0,3,20.23,-0.59 | |
| CCCCOCCCC,Dibutyl ether ,-2.135,1,130.231,0,0,6,9.23,-1.85 | |
| CCCCCCCCCCCCO,1-Dodecanol,-3.523,1,186.33899999999997,1,0,10,20.23,-4.8 | |
| CCCC(C)(C)O,2-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.49 | |
| CCCCCC(C)(C)O,2-Methyl-2-heptanol,-2.017,1,130.231,1,0,4,20.23,-1.72 | |
| C,Methane,-0.636,0,16.043,0,0,0,0.0,-0.9 | |
| CCC(C)C(=O)C,3-Methyl-2-pentanone,-1.266,1,100.161,0,0,2,17.07,-0.67 | |
| CN(=O)=O,Nitromethane,-0.042,1,61.040000000000006,0,0,0,43.14,0.26 | |
| CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,Triallate,-4.578,1,304.66999999999996,0,0,4,20.31,-4.88 | |
| C=CCCC=C,"1,5-Hexadiene ",-2.112,1,82.14599999999999,0,0,3,0.0,-2.68 | |
| CCCCC=C,1-Hexene,-2.364,1,84.16199999999999,0,0,3,0.0,-3.23 | |
| CCCCCCCC(=O)C,2-Nonanone,-2.263,1,142.242,0,0,6,17.07,-2.58 | |
| C#C,Ethyne,-0.252,1,26.037999999999997,0,0,0,0.0,0.29 | |
| CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,Mecarbam,-3.738,1,329.3800000000001,0,0,8,65.07000000000001,-2.518 | |
| CC(Cl)CCl,"1,2-Dichloropropane",-1.794,1,112.987,0,0,1,0.0,-1.6 | |
| CCCC=C(CC)C=O,2-Ethyl-2-hexanal,-2.081,1,126.19899999999998,0,0,4,17.07,-2.46 | |
| CCOP(=S)(OCC)SCCSCC,Disulfoton,-3.975,1,274.413,0,0,9,18.46,-4.23 | |
| CCCCCCCCCCCCCCCO,1-Pentadecanol,-4.586,1,228.41999999999993,1,0,13,20.23,-6.35 | |
| CC(C)I,2-Iodopropane,-2.486,1,169.993,0,0,0,0.0,-2.09 | |
| CC(C)C(=O)C,3-Methyl-2-butanone,-0.912,1,86.13399999999999,0,0,1,17.07,-0.12 | |
| CCCCCCCCCCCCCCCC,Hexadecane,-6.159,1,226.44799999999992,0,0,13,0.0,-8.4 | |
| CCCCCCC(=O)C,2-Octanone,-1.909,1,128.21499999999995,0,0,5,17.07,-2.05 | |
| CCCCCCCCC(=O)OC,Methyl nonanoate,-2.9619999999999997,1,172.268,0,0,7,26.3,-3.38 | |
| CCO,Ethanol,0.02,1,46.069,1,0,0,20.23,1.1 | |
| CCCCCCCCBr,1-Bromooctane,-3.721,1,193.128,0,0,6,0.0,-5.06 | |
| CCC(O)CC,3-Pentanol,-0.97,1,88.15,1,0,2,20.23,-0.24 | |
| CC(C)CCCO,4-Methylpentanol,-1.381,1,102.177,1,0,3,20.23,-1.14 | |
| CCC(C)(C)O,2-Methylbutan-2-ol,-0.954,1,88.14999999999998,1,0,1,20.23,0.15 | |
| CCOC=O,Ethyl formate,-0.402,1,74.07900000000001,0,0,2,26.3,0.15 | |
| CCCCS,Butanethiol ,-1.676,1,90.191,1,0,2,0.0,-2.18 | |
| ClC(=C(Cl)Cl)Cl,Tetrachloroethylene,-3.063,1,165.834,0,0,0,0.0,-2.54 | |
| CCC(=O)CC,3-Pentanone,-0.912,1,86.134,0,0,2,17.07,-0.28 | |
| C=CC#N,Acrylonitrile,-0.354,1,53.06399999999999,0,0,0,23.79,0.15 | |
| CCCCC(=O)C,2-Hexanone,-1.2,1,100.161,0,0,3,17.07,-0.8 | |
| CCCCC(C)CC,3-Methylheptane,-3.3080000000000003,1,114.232,0,0,4,0.0,-5.16 | |
| BrCCBr,"1,2-Dibromoethane",-2.102,1,187.862,0,0,1,0.0,-1.68 | |
| COC(=O)C=C,Methyl acrylate,-0.878,1,86.09,0,0,1,26.3,-0.22 | |
| CCC(O)(CC)CC,3-Ethyl-3-pentanol,-1.663,1,116.204,1,0,3,20.23,-0.85 | |
| CC(C)C(=O)C(C)C,"2,4-Dimethyl-3-pentanone",-1.7519999999999998,1,114.18799999999996,0,0,2,17.07,-1.3 | |
| CSSC,Dimethyldisulfide,-1.524,1,94.204,0,0,1,0.0,-1.44 | |
| CCCCC(O)CC,3-Heptanol ,-1.6780000000000002,1,116.20399999999998,1,0,4,20.23,-1.47 | |
| CCCCC(CC)CO,2-Ethyl-1-hexanol,-2.089,1,130.231,1,0,5,20.23,-2.11 | |
| CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,Diallate,-3.827,1,270.225,0,0,4,20.31,-4.2860000000000005 | |
| CN(C)C(=S)SSC(=S)N(C)C ,Thiram,-2.444,1,240.444,0,0,0,6.48,-3.9 | |
| CCCCCCCCCCO,1-Decanol,-2.8139999999999996,1,158.285,1,0,8,20.23,-3.63 | |
| CCC(C)(C)CC,"3,3-Dimethylpentane",-2.938,1,100.20499999999998,0,0,2,0.0,-4.23 | |
| CNC(=O)C(C)SCCSP(=O)(OC)(OC),vamidothion,-1.446,1,287.34299999999996,1,0,8,64.63000000000001,1.144 | |
| CCCC=O,Butyraldehyde,-0.7490000000000001,1,72.107,0,0,2,17.07,-0.01 | |
| CCCC,Butane,-1.907,1,58.123999999999995,0,0,1,0.0,-2.57 | |
| ClC(Cl)C(Cl)(Cl)Cl,Pentachloroethane,-3.3819999999999997,1,202.295,0,0,0,0.0,-2.6 | |
| CC(C)CO,2-Methylpropan-1-ol,-0.672,1,74.12299999999999,1,0,1,20.23,0.1 | |
| ICI,Diiodomethane,-2.958,1,267.835,0,0,0,0.0,-2.34 | |
| CCCC(O)CCC,4-Heptanol,-1.6780000000000002,1,116.204,1,0,4,20.23,-1.4 | |
| CCCCCOC(=O)C,Pentyl acetate,-1.833,1,130.18699999999998,0,0,4,26.3,-1.89 | |
| FC(F)(Cl)C(F)(F)Cl,"1,2-Dichlorotetrafluoroethane",-2.697,1,170.92000000000002,0,0,1,0.0,-2.74 | |
| CC=CC=O,2-butenal,-0.604,1,70.09100000000001,0,0,1,17.07,0.32 | |
| CN(C)C(=O)N(C)C ,tetramethylurea,-0.495,1,116.164,0,0,0,23.550000000000004,0.94 | |
| CCN(CC)C(=S)SCC(Cl)=C,Sulfallate,-3.2539999999999996,1,223.794,0,0,4,3.24,-3.39 | |
| ClCC,Chloroethane,-1.165,1,64.515,0,0,0,0.0,-1.06 | |
| CC/C=C\C,cis-2-Pentene,-2.076,1,70.135,0,0,1,0.0,-2.54 | |
| CNC(=O)ON=C(CSC)C(C)(C)C ,thiofanox,-2.7,1,218.32199999999995,1,0,3,50.69,-1.62 | |
| CCCCCCCCCCCCCCCCCCCC,Eicosane,-7.576,1,282.5559999999999,0,0,17,0.0,-8.172 | |
| CCC(CC)CO,2-Ethyl-1-butanol,-1.381,1,102.177,1,0,3,20.23,-1.17 | |
| Cl\C=C/Cl,"cis 1,2-Dichloroethylene",-1.561,1,96.94400000000002,0,0,0,0.0,-1.3 | |
| CC(C)CC(C)O,4-Methyl-2-pentanol,-1.308,1,102.17699999999998,1,0,2,20.23,-0.8 | |
| CC(C)(C)CO,"2,2-Dimethylpropanol",-1.011,1,88.14999999999999,1,0,0,20.23,-0.4 | |
| CC=C,Propylene,-1.235,1,42.081,0,0,0,0.0,-1.08 | |
| CCCCCCC(C)O,2-Octanol,-2.033,1,130.231,1,0,5,20.23,-2.09 | |
| CC(C)COC(=O)C,Isobutyl acetate,-1.463,1,116.15999999999998,0,0,2,26.3,-1.21 | |
| CC(C)C(C)(C)C,"2,2,3-Trimethylbutane",-2.9219999999999997,1,100.20499999999998,0,0,0,0.0,-4.36 | |
| FC(F)(F)C(Cl)Br ,halothane,-2.608,1,197.381,0,0,0,0.0,-1.71 | |
| CNC(=O)ON=C(SC)C(=O)N(C)C,Oxamyl,-0.908,1,219.266,1,0,1,70.99999999999999,0.106 | |
| CCSCCSP(=S)(OC)OC,Thiometon,-3.323,1,246.359,0,0,7,18.46,-3.091 | |
| CCC(C)C,2-Methylbutane,-2.245,1,72.151,0,0,1,0.0,-3.18 | |
| N#Cc1ccccc1,Benzonitrile,-2.03,1,103.12399999999997,0,1,0,23.79,-1.0 | |
| CCOc1ccc(NC(=O)C)cc1,Phenacetin,-2.342,1,179.219,1,1,3,38.33,-2.35 | |
| CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,Dinitramine,-4.479,1,322.243,1,1,5,115.54000000000002,-5.47 | |
| CCc1ccc(CC)cc1,"1,4-Diethylbenzene ",-3.633,1,134.22199999999998,0,1,2,0.0,-3.75 | |
| CN(C)C(=O)SCCCCOc1ccccc1,Fenothiocarb,-3.2969999999999997,1,253.367,0,1,6,29.540000000000003,-3.927 | |
| CC(=O)Nc1ccc(Br)cc1,p-Bromoacetanilide,-3.012,1,214.062,1,1,1,29.1,-3.083 | |
| Cc1ccccc1O,2-Methylphenol,-2.281,1,108.14,1,1,0,20.23,-0.62 | |
| Nc1ccc(O)cc1,p-Aminophenol,-1.231,1,109.128,2,1,0,46.25,-0.8 | |
| Cc1ccc(C)cc1,p-Xylene ,-3.035,1,106.168,0,1,0,0.0,-2.77 | |
| CCc1ccccc1CC,"1,2-Diethylbenzene",-3.6010000000000004,1,134.22199999999998,0,1,2,0.0,-3.28 | |
| O=N(=O)c1c(Cl)c(Cl)ccc1,"2,3-Dichloronitrobenzene",-3.322,1,192.00100000000003,0,1,1,43.14,-3.48 | |
| c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1,Chlorothalonil,-3.995,1,265.914,0,1,0,47.58,-5.64 | |
| CC(C)c1ccccc1,Isopropylbenzene ,-3.265,1,120.19499999999996,0,1,1,0.0,-3.27 | |
| Oc1ccccc1N(=O)=O,o-Nitrophenol,-2.318,1,139.11,1,1,1,63.37,-1.74 | |
| Oc1c(I)cc(C#N)cc1I,Ioxynil,-4.615,1,370.915,1,1,0,44.02,-3.61 | |
| c1ccccc1O,Phenol,-1.991,1,94.113,1,1,0,20.23,0.0 | |
| COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,Anilofos,-5.106,1,367.86,0,1,7,38.77,-4.4319999999999995 | |
| CCCCCCc1ccccc1,Hexylbenzene ,-4.22,1,162.276,0,1,5,0.0,-5.21 | |
| Clc1cc(Cl)c(Cl)c(Cl)c1Cl,Pentachlorobenzene,-5.167999999999999,1,250.339,0,1,0,0.0,-5.65 | |
| Oc1cccc(c1)N(=O)=O,m-Nitrophenol,-2.318,1,139.11,1,1,1,63.37,-1.01 | |
| CCSCc1ccccc1OC(=O)NC ,ethiofencarb,-2.855,1,225.313,1,1,4,38.33,-2.09 | |
| CC(C)(C)c1ccc(O)cc1,p-t-Butylphenol,-3.1919999999999997,1,150.22099999999998,1,1,0,20.23,-2.41 | |
| Clc1cccc(I)c1,m-Chloroiodobenzene,-4.3839999999999995,1,238.455,0,1,0,0.0,-3.55 | |
| Cc1cccc(C)c1,m-Xylene ,-3.035,1,106.168,0,1,0,0.0,-2.82 | |
| Oc1cccc(O)c1,"1,3-Benzenediol",-1.59,1,110.11199999999998,2,1,0,40.46,0.81 | |
| COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,Iodofenphos,-6.148,1,413.0,0,1,4,27.69,-6.62 | |
| Cc1ccc(Cl)cc1,4-Chlorotoluene,-3.2969999999999997,1,126.586,0,1,0,0.0,-3.08 | |
| CCCCOC(=O)c1ccc(N)cc1,Butamben,-3.0389999999999997,1,193.246,1,1,4,52.32,-3.082 | |
| CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,Ethalfluralin,-5.063,1,333.266,0,1,6,89.51999999999998,-6.124 | |
| Clc1ccc(Cl)c(Cl)c1Cl,"1,2,3,4-Tetrachlorobenzene",-4.546,1,215.894,0,1,0,0.0,-4.57 | |
| CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,Trichloronate,-5.225,1,333.60400000000004,0,1,5,18.46,-5.752000000000001 | |
| Clc1cc(Cl)c(Cl)c(Cl)c1,"1,2,3,5-Tetrachlorobenzene",-4.621,1,215.894,0,1,0,0.0,-4.63 | |
| Nc1ccccc1O,o-Aminophenol,-1.465,1,109.128,2,1,0,46.25,-0.72 | |
| COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C ,metalaxyl,-2.87,1,279.336,0,1,5,55.84,-1.601 | |
| CNC(=O)Oc1ccccc1OC(C)C,Propoxur,-2.4090000000000003,1,209.245,1,1,3,47.56,-2.05 | |
| Cc1ccccc1Cl,2-Chlorotoluene,-3.2969999999999997,1,126.586,0,1,0,0.0,-3.52 | |
| CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,Phoxim,-4.5569999999999995,1,298.304,0,1,7,63.84,-4.862 | |
| Fc1ccccc1,Fluorobenzene,-2.514,1,96.10399999999998,0,1,0,0.0,-1.8 | |
| Cc1cc(C)c(C)c(C)c1C,Pentamethylbenzene,-3.993,1,148.249,0,1,0,0.0,-4.0 | |
| CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,Carbophenthion,-5.827999999999999,1,342.875,0,1,8,18.46,-5.736000000000001 | |
| Cc1ccc(cc1N(=O)=O)N(=O)=O,"2,4-Dinitrotoluene",-2.6039999999999996,1,182.135,0,1,2,86.28,-2.82 | |
| CNC(=O)Oc1cccc(N=CN(C)C)c1,Formetanate,-1.846,1,221.26,1,1,3,53.93,-2.34 | |
| COP(=S)(OC)Oc1ccc(SC)c(C)c1,Fenthion,-4.265,1,278.335,0,1,5,27.69,-4.57 | |
| NC(=S)Nc1ccccc1,Phenylthiourea,-1.7009999999999998,1,152.22199999999998,2,1,1,38.05,-1.77 | |
| Oc1ccc(Cl)cc1,4-Chlorophenol ,-2.761,1,128.558,1,1,0,20.23,-0.7 | |
| Cc1cccc(N)c1,m-Methylaniline,-1.954,1,107.156,1,1,0,26.02,-0.85 | |
| CCOC(=O)c1ccc(N)cc1,Benzocaine,-2.383,1,165.19199999999998,1,1,2,52.32,-2.616 | |
| Clc1ccc(Cl)c(Cl)c1,"1,2,4-Trichlorobenzene",-4.083,1,181.449,0,1,0,0.0,-3.59 | |
| Oc1ccccc1O,"1,2-Benzenediol",-1.635,1,110.11199999999998,2,1,0,40.46,0.62 | |
| Cc1ccccc1Br,2-Bromotoluene,-3.667,1,171.03699999999998,0,1,0,0.0,-2.23 | |
| CCNc1ccccc1,N-Ethylaniline,-2.389,1,121.18299999999996,1,1,2,12.03,-1.7 | |
| CN(C)C(=O)Nc1ccc(Cl)cc1,Monuron,-2.6710000000000003,1,198.653,1,1,1,32.34,-2.89 | |
| Brc1cc(Br)c(Br)cc1Br,"1,2,4,5-Tetrabromobenzene",-6.001,1,393.698,0,1,0,0.0,-6.98 | |
| COc1ccc(Cl)cc1,4-Chloroanisole,-3.057,1,142.585,0,1,1,9.23,-2.78 | |
| COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,Fenitrothion,-3.845,1,277.238,0,1,5,70.83000000000001,-4.04 | |
| NC(=O)c1ccccc1O,o-Hydroxybenzamide,-1.942,1,137.13799999999998,2,1,1,63.32000000000001,-1.82 | |
| Cc1ccccc1N(=O)=O,o-Nitrotoluene,-2.589,1,137.138,0,1,1,43.14,-2.33 | |
| CCc1ccccc1C,2-Ethyltoluene,-3.2960000000000003,1,120.19499999999996,0,1,1,0.0,-3.21 | |
| CCCCOC(=O)c1ccccc1C(=O)OCCCC ,dibutylphthalate,-4.378,1,278.348,0,1,8,52.60000000000001,-4.4 | |
| COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl ,tetrachloroguaiacol,-4.2989999999999995,1,261.919,1,1,1,29.46,-4.02 | |
| COc1ccc(cc1)N(=O)=O,p-Nitroanisole,-2.522,1,153.13699999999997,0,1,2,52.37,-2.41 | |
| Nc1ccc(cc1)S(N)(=O)=O,Sulfanilamide,-0.954,1,172.20899999999995,2,1,1,86.18,-1.34 | |
| CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,Isopropalin,-5.306,1,309.36600000000004,0,1,8,89.51999999999998,-6.49 | |
| CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,Isofenphos,-4.538,1,345.4010000000002,1,1,8,56.790000000000006,-4.194 | |
| Clc1cccc(Cl)c1Cl,"1,2,3-Trichlorobenzene",-4.008,1,181.449,0,1,0,0.0,-4.0 | |
| O=N(=O)c1cc(Cl)c(Cl)cc1,"3,4-Dichloronitrobenzene",-3.448,1,192.001,0,1,1,43.14,-3.2 | |
| CCOc1ccc(NC(N)=O)cc1,Dulcin,-2.167,1,180.20699999999997,2,1,3,64.35,-2.17 | |
| COc1ccc(C=CC)cc1,Anethole,-3.2539999999999996,1,148.20499999999998,0,1,2,9.23,-3.13 | |
| CC(C)c1ccc(NC(=O)N(C)C)cc1,Isoproturon,-2.867,1,206.289,1,1,2,32.34,-3.536 | |
| Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,"2,4,6-Trinitrotoluene",-2.6060000000000003,1,227.132,0,1,3,129.42000000000002,-3.22 | |
| CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,Bensulide,-4.99,1,397.52400000000006,1,1,10,64.63,-4.2 | |
| CC(C)c1ccccc1C,2-Isopropyltoluene,-3.585,1,134.22199999999995,0,1,1,0.0,-3.76 | |
| Nc1cccc(Cl)c1,m-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.37 | |
| CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,Fluometuron,-3.065,1,232.20499999999996,1,1,1,32.34,-3.43 | |
| Cc1cccc(O)c1,3-Methylphenol,-2.313,1,108.14,1,1,0,20.23,-0.68 | |
| O=N(=O)c1ccc(cc1)N(=O)=O,"1,4-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.39 | |
| CN(C)C(=O)Nc1ccccc1,Fenuron,-1.847,1,164.208,1,1,1,32.34,-1.6 | |
| ClCc1ccccc1,Benzylchloride,-2.887,1,126.58599999999996,0,1,1,0.0,-2.39 | |
| CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,Chlorbromuron,-3.938,1,293.548,1,1,2,41.57,-3.924 | |
| CC(=O)Nc1ccc(F)cc1,p-Fluoroacetanilide,-2.181,1,153.156,1,1,1,29.1,-1.78 | |
| CCc1cccc(CC)c1N(COC)C(=O)CCl ,alachlor,-3.319,1,269.77199999999993,0,1,6,29.54,-3.26 | |
| Clc1ccc(cc1)N(=O)=O,p-Chloronitrobenzene,-2.901,1,157.55599999999998,0,1,1,43.14,-2.92 | |
| Clc1ccccc1N(=O)=O,o-Chloronitrobenzene,-2.775,1,157.55599999999998,0,1,1,43.14,-2.55 | |
| CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,Neburon,-4.157,1,275.179,1,1,4,32.34,-4.77 | |
| O=N(=O)c1ccccc1,Nitrobenzene,-2.2880000000000003,1,123.11099999999996,0,1,1,43.14,-1.8 | |
| Ic1ccccc1,Iodobenzene,-3.8,1,204.01,0,1,0,0.0,-3.01 | |
| COc1ccccc1OCC(O)COC(N)=O,Methocarbamol,-1.4280000000000002,1,241.2429999999999,2,1,6,91.01,-0.985 | |
| CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC ,butachlor,-4.3469999999999995,1,311.85300000000007,0,1,9,29.54,-4.19 | |
| Oc1cccc(Cl)c1Cl,"2,3-Dichlorophenol",-3.1439999999999997,1,163.003,1,1,0,20.23,-1.3 | |
| CCC(=O)Nc1ccc(Cl)c(Cl)c1,Propanil,-3.644,1,218.08299999999997,1,1,2,29.1,-3.0 | |
| Cc1ccc(N)cc1,p-Methylaniline ,-1.954,1,107.156,1,1,0,26.02,-1.21 | |
| c1ccccc1(OC(=O)NC),Metolcarb,-1.947,1,151.165,1,1,1,38.33,-1.803 | |
| Cc1cccc(C)c1C,"1,2,3-Trimethylbenzene ",-3.312,1,120.195,0,1,0,0.0,-3.2 | |
| CNC(=O)Oc1ccc(N(C)C)c(C)c1,Aminocarb,-2.677,1,208.26099999999997,1,1,2,41.57,-2.36 | |
| Oc1c(Br)cc(C#N)cc1Br ,bromoxynil,-3.793,1,276.91499999999996,1,1,0,44.02,-3.33 | |
| Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,Pentachlorophenol,-4.835,1,266.33799999999997,1,1,0,20.23,-4.28 | |
| NC(=O)NCc1ccccc1 ,benzylurea,-1.509,1,150.18099999999998,2,1,2,55.120000000000005,-0.95 | |
| CN(C)C(=O)Nc1ccc(C)c(Cl)c1,Chlortoluron,-3.048,1,212.68,1,1,1,32.34,-3.483 | |
| CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,Linuron,-3.5810000000000004,1,249.097,1,1,2,41.57,-3.592 | |
| CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl ,Thiamphenicol,-1.936,1,356.2270000000001,3,1,6,103.70000000000002,-2.154 | |
| Oc1ccc(cc1)N(=O)=O,p-Nitrophenol,-2.318,1,139.11,1,1,1,63.37,-0.74 | |
| Nc1ccccc1N(=O)=O,o-Nitroaniline,-2.2769999999999997,1,138.126,1,1,1,69.16,-1.96 | |
| Cc1c(cccc1N(=O)=O)N(=O)=O,"2,6-Dinitrotoluene",-2.553,1,182.135,0,1,2,86.28,-3.0 | |
| c1(Br)c(Br)cc(Br)cc1,"1,2,4-tribromobenzene",-5.144,1,314.802,0,1,0,0.0,-4.5 | |
| c1(O)c(C)ccc(C(C)C)c1,Carvacrol,-3.224,1,150.22099999999998,1,1,1,20.23,-2.08 | |
| CN(C)C=Nc1ccc(Cl)cc1C,chlordimeform,-3.1639999999999997,1,196.681,0,1,2,15.6,-2.86 | |
| Nc1ccc(cc1)N(=O)=O,p-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.37 | |
| Clc1ccccc1,Chlorobenzene,-2.975,1,112.55899999999995,0,1,0,0.0,-2.38 | |
| Brc1ccc(I)cc1,p-Bromoiodobenzene,-4.754,1,282.90599999999995,0,1,0,0.0,-4.56 | |
| CCCCCc1ccccc1,Pentylbenzene,-3.899,1,148.249,0,1,4,0.0,-4.64 | |
| Oc1ccc(Cl)c(Cl)c1,"3,4-Dichlorophenol",-3.352,1,163.003,1,1,0,20.23,-1.25 | |
| CCN(CC)c1ccccc1,"N,N-Diethylaniline",-3.16,1,149.237,0,1,3,3.24,-3.03 | |
| Fc1cccc(F)c1,"1,3-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-2.0 | |
| CC(C)(C)Cc1ccccc1,t-Pentylbenzene,-3.867,1,148.249,0,1,1,0.0,-4.15 | |
| Clc1ccccc1I,o-Chloroiodobenzene,-4.3839999999999995,1,238.455,0,1,0,0.0,-3.54 | |
| Cc1cccc(C)c1O,"2,6-Dimethylphenol",-2.589,1,122.167,1,1,0,20.23,-1.29 | |
| COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,Dicapthon,-4.188,1,297.656,0,1,5,70.83000000000001,-4.31 | |
| CCc1cccc(C)c1N(C(C)COC)C(=O)CCl ,Metolachlor,-3.431,1,283.7989999999999,0,1,6,29.54,-2.73 | |
| OCc1ccccc1,Phenylmethanol,-1.699,1,108.13999999999996,1,1,1,20.23,-0.4 | |
| Oc1ccc(Br)cc1,4-Bromophenol,-3.1319999999999997,1,173.009,1,1,0,20.23,-1.09 | |
| O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,"1,3,5-Trinitrobenzene",-2.324,1,213.10499999999996,0,1,3,129.42000000000002,-2.89 | |
| Brc1ccc(Br)cc1,"1,4-Dibromobenzene",-4.298,1,235.906,0,1,0,0.0,-4.07 | |
| Clc1ccc(Cl)cc1,"1,4-Dichlorobenzene",-3.5580000000000003,1,147.00400000000002,0,1,0,0.0,-3.27 | |
| Clc1cc(Cl)cc(Cl)c1,"1,3,5-Trichlorobenzene",-4.159,1,181.449,0,1,0,0.0,-4.48 | |
| O=Cc1ccccc1,Benzaldehyde,-1.999,1,106.12399999999997,0,1,1,17.07,-1.19 | |
| NC(=N)NS(=O)(=O)c1ccc(N)cc1 ,sulfaguanidine,-0.706,1,214.25,4,1,2,122.06,-1.99 | |
| COC(=O)c1ccc(O)cc1,Methylparaben,-2.441,1,152.149,1,1,1,46.53,-1.827 | |
| Cc1ccc(O)c(C)c1,"2,4-Dimethylphenol",-2.6210000000000004,1,122.167,1,1,0,20.23,-1.19 | |
| Clc1cccc(c1)N(=O)=O,m-Chloronitrobenzene ,-2.901,1,157.55599999999998,0,1,1,43.14,-2.77 | |
| FC(F)(F)c1ccccc1,Benzyltrifluoride,-3.099,1,146.111,0,1,0,0.0,-2.51 | |
| CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,Dihexyl phthalate,-5.757999999999999,1,334.45600000000024,0,1,12,52.60000000000001,-6.144 | |
| COC(=O)c1ccccc1C(=O)OC,Dimethyl phthalate,-2.347,1,194.18599999999995,0,1,2,52.60000000000001,-1.66 | |
| Clc1cc(Cl)c(Cl)cc1Cl,"1,2,4,5-Tetrachlorobenzene",-4.621,1,215.894,0,1,0,0.0,-5.56 | |
| Nc1ccccc1Cl,o-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.52 | |
| COc1cccc(Cl)c1,3-Chloroanisole,-3.057,1,142.58499999999998,0,1,1,9.23,-2.78 | |
| Oc1ccc(C=O)cc1,p-Hydroxybenzaldehyde ,-2.003,1,122.12299999999998,1,1,1,37.3,-0.96 | |
| Fc1ccccc1Br,o-Fluorobromobenzene,-3.467,1,175.0,0,1,0,0.0,-2.7 | |
| Oc1ccc(Cl)cc1Cl,"2,4-Dichlorophenol ",-3.22,1,163.003,1,1,0,20.23,-1.55 | |
| Cc1ccccc1N,o-Toluidine,-1.922,1,107.156,1,1,0,26.02,-2.21 | |
| c1(OC)ccc(CC=C)cc1,Estragole,-3.074,1,148.205,0,1,3,9.23,-2.92 | |
| CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 ,karbutilate,-2.655,1,279.34,2,1,2,70.67,-2.93 | |
| Clc1ccccc1Cl,"1,2-Dichlorobenzene",-3.482,1,147.00399999999996,0,1,0,0.0,-3.05 | |
| Nc1cccc(c1)N(=O)=O,m-Nitroaniline,-1.936,1,138.126,1,1,1,69.16,-2.19 | |
| Oc1cc(Cl)cc(Cl)c1Cl,"2,3,5-Trichlorophenol",-3.78,1,197.448,1,1,0,20.23,-2.67 | |
| Nc1ccccc1,Aniline ,-1.632,1,93.129,1,1,0,26.02,-0.41 | |
| Brc1cc(Br)cc(Br)c1,"1,3,5-Tribromobenzene",-5.27,1,314.802,0,1,0,0.0,-5.6 | |
| COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,Ronnel,-5.247000000000001,1,321.549,0,1,4,27.69,-5.72 | |
| COc1cc(CC=C)ccc1O,Eugenol,-2.675,1,164.204,1,1,3,29.46,-1.56 | |
| Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl,Quintozene,-5.098,1,295.336,0,1,1,43.14,-5.82 | |
| COC(=O)c1cc(O)c(O)c(O)c1 ,methyl gallate,-1.913,1,184.147,3,1,1,86.99000000000001,-1.24 | |
| Fc1cccc(Br)c1,m-Fluorobromobenzene,-3.467,1,175.0,0,1,0,0.0,-2.67 | |
| Clc1ccc(Br)cc1,p-Chlorobromobenzene,-3.928,1,191.455,0,1,0,0.0,-3.63 | |
| COc1ccccc1N(=O)=O,o-Nitroanisole,-2.346,1,153.13699999999997,0,1,2,52.37,-1.96 | |
| CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O ,Dinoseb,-3.715,1,240.21499999999995,1,1,4,106.51000000000002,-3.38 | |
| COc1ccccc1O ,Guaiacol,-1.941,1,124.13899999999995,1,1,1,29.46,-1.96 | |
| Oc1ccc(Cl)c(Cl)c1Cl,"2,3,4-Trichlorophenol",-3.705,1,197.448,1,1,0,20.23,-2.67 | |
| COc1ccccc1,Anisole,-2.3680000000000003,1,108.13999999999996,0,1,1,9.23,-1.85 | |
| CCc1ccc(C)cc1,4-Ethyltoluene,-3.3280000000000003,1,120.19499999999996,0,1,1,0.0,-3.11 | |
| O=N(=O)c1cccc(c1)N(=O)=O,"1,3-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-2.29 | |
| Nc1ccc(Cl)cc1,p-Chloroaniline,-2.392,1,127.574,1,1,0,26.02,-1.66 | |
| CC(C)(C)c1ccccc1,t-Butylbenzene ,-3.554,1,134.22199999999998,0,1,0,0.0,-3.66 | |
| Brc1ccccc1,Bromobenzene,-3.345,1,157.01,0,1,0,0.0,-2.55 | |
| CCOC(=O)c1ccc(O)cc1,Ethyl-p-hydroxybenzoate ,-2.761,1,166.176,1,1,2,46.53,-2.35 | |
| COC(=O)c1ccccc1,Methyl benzoate ,-2.4619999999999997,1,136.14999999999998,0,1,1,26.3,-1.85 | |
| CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,Diuron,-3.301,1,233.098,1,1,1,32.34,-3.8 | |
| Oc1ccccc1Cl,2-Chlorophenol,-2.553,1,128.558,1,1,0,20.23,-1.06 | |
| CCOc1ccccc1,Phenetole,-2.66,1,122.16699999999996,0,1,2,9.23,-2.33 | |
| CCOC(=O)C=Cc1ccccc1,ethyl cinnamate,-3.0980000000000003,1,176.215,0,1,3,26.3,-3.0 | |
| Cc1ccc(cc1)S(=O)(=O)N,p-Toluenesulfonamide ,-1.815,1,171.22099999999998,1,1,1,60.16,-1.74 | |
| CC(OC(=O)Nc1cccc(Cl)c1)C#C,Chlorbufam,-3.629,1,223.659,1,1,2,38.33,-2.617 | |
| CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O ,fensulfothion,-3.283,1,308.36100000000005,0,1,7,44.760000000000005,-2.3 | |
| Cc1ccc(C)c(C)c1,"1,2,4-Trimethylbenzene",-3.343,1,120.195,0,1,0,0.0,-3.31 | |
| Oc1cc(Cl)c(Cl)cc1Cl,"2,4,5-Trichlorophenol ",-3.78,1,197.448,1,1,0,20.23,-2.21 | |
| NNc1ccccc1,Phenylhydrazine,-1.866,1,108.14399999999998,2,1,1,38.05,0.07 | |
| Oc1c(Cl)ccc(Cl)c1Cl,"2,3,6-Trichlorophenol",-3.572,1,197.448,1,1,0,20.23,-2.64 | |
| Brc1cccc(Br)c1,"1,3-Dibromobenzene",-4.298,1,235.906,0,1,0,0.0,-3.54 | |
| CC(=O)Nc1ccccc1,Acetanilide,-1.857,1,135.16599999999997,1,1,1,29.1,-1.33 | |
| CC(=O)c1ccccc1,Acetophenone,-2.0780000000000003,1,120.15099999999995,0,1,1,17.07,-1.28 | |
| CCCOC(=O)c1ccc(N)cc1,Risocaine,-2.7089999999999996,1,179.21899999999997,1,1,3,52.32,-2.452 | |
| CCOC(=O)c1ccccc1,Ethyl benzoate ,-2.775,1,150.177,0,1,2,26.3,-2.32 | |
| CON(C)C(=O)Nc1ccc(Cl)cc1,Monolinuron,-2.948,1,214.652,1,1,2,41.57,-2.57 | |
| Cc1ccc(Br)cc1,4-Bromotoluene,-3.667,1,171.03700000000003,0,1,0,0.0,-3.19 | |
| CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,Benfluralin,-5.205,1,335.28200000000004,0,1,7,89.51999999999998,-5.53 | |
| Cc1cc(C)c(O)c(C)c1,"2,4,6-Trimethylphenol",-2.9410000000000003,1,136.194,1,1,0,20.23,-2.05 | |
| c1ccccc1,Benzene ,-2.418,2,78.11399999999999,0,1,0,0.0,-1.64 | |
| Clc1ccc(I)cc1,p-Chloroiodobenzene,-4.3839999999999995,1,238.455,0,1,0,0.0,-4.03 | |
| COc1ccc(NC(=O)N(C)C)cc1Cl,Metoxuron,-2.6830000000000003,1,228.67899999999997,1,1,2,41.57,-2.5639999999999996 | |
| CC(C)N(C(=O)CCl)c1ccccc1 ,propachlor,-3.018,1,211.69200000000004,0,1,3,20.31,-2.48 | |
| C=Cc1ccccc1,Styrene,-2.85,1,104.15199999999996,0,1,1,0.0,-2.82 | |
| Cc1ccccc1C,o-Xylene ,-3.0039999999999996,1,106.168,0,1,0,0.0,-2.8 | |
| Oc1ccc(O)cc1,"1,4-Benzenediol",-1.59,1,110.11199999999998,2,1,0,40.46,-0.17 | |
| c1(O)cc(O)ccc1CCCCCC,4-hexylresorcinol,-3.4930000000000003,1,194.27399999999992,2,1,5,40.46,-2.59 | |
| Oc1c(Cl)cc(Cl)c(Cl)c1Cl,"2,3,4,6-Tetrachlorophenol",-4.203,1,231.89299999999997,1,1,0,20.23,-3.1 | |
| Clc1cccc(Cl)c1,"1,3-Dichlorobenzene",-3.5580000000000003,1,147.004,0,1,0,0.0,-3.04 | |
| c1ccccc1SC,thioanisole,-2.87,1,124.208,0,1,1,0.0,-2.39 | |
| CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,Di(2-ethylhexyl)-phthalate,-7.117000000000001,1,390.5640000000003,0,1,14,52.60000000000001,-6.96 | |
| Cc1cc(C)cc(O)c1,"3,5-Dimethylphenol",-2.6519999999999997,1,122.16699999999996,1,1,0,20.23,-1.4 | |
| ClCC#CCOC(=O)Nc1cccc(Cl)c1,Barban,-4.16,1,258.104,1,1,2,38.33,-4.37 | |
| CC(=O)Nc1ccc(Cl)cc1,p-Chloroacetanilide,-2.642,1,169.611,1,1,1,29.1,-2.843 | |
| CNc1ccccc1,N-Methylaniline ,-2.097,1,107.15599999999998,1,1,1,12.03,-1.28 | |
| Cc1cc(cc(N(=O)=O)c1O)N(=O)=O,DNOC,-2.818,1,198.134,1,1,2,106.51000000000002,-1.456 | |
| Oc1cccc(Cl)c1,3-Chlorophenol,-2.761,1,128.558,1,1,0,20.23,-0.7 | |
| Clc1cccc(Br)c1,m-Chlorobromobenzene,-3.928,1,191.455,0,1,0,0.0,-3.21 | |
| OCCOc1ccccc1,2-Phenoxyethanol,-1.761,1,138.16599999999997,1,1,3,29.46,-0.7 | |
| CCc1ccccc1,Ethylbenzene,-2.988,1,106.16799999999996,0,1,1,0.0,-2.77 | |
| CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,Buturon,-3.199,1,236.702,1,1,2,32.34,-3.9 | |
| COc1ccc(C=O)cc1,p-Methoxybenzaldehyde,-2.252,1,136.14999999999998,0,1,2,26.3,-1.49 | |
| CC(=O)Nc1ccc(cc1)N(=O)=O,4-Nitroacetanilide,-2.219,1,180.163,1,1,2,72.24000000000001,-2.6919999999999997 | |
| CC(=O)Nc1ccc(O)cc1,p-Hydroxyacetanilide,-1.495,1,151.165,2,1,1,49.33,-1.03 | |
| CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC ,stadacaine,-5.127999999999999,1,293.40700000000004,0,1,9,38.77,-3.84 | |
| Cc1c(C)c(C)c(C)c(C)c1C,Hexamethylbenzene,-4.361000000000001,1,162.27599999999998,0,1,0,0.0,-5.23 | |
| CC(C)c1ccc(C)cc1O,Thymol,-3.1289999999999996,1,150.22099999999998,1,1,1,20.23,-2.22 | |
| CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,Parathion,-3.949,1,291.26500000000004,0,1,7,70.83000000000001,-4.66 | |
| CC(C)OC(=O)Nc1cccc(Cl)c1,Chloropham,-3.5439999999999996,1,213.664,1,1,2,38.33,-3.38 | |
| CC(O)c1ccccc1,1-Phenylethanol,-1.919,1,122.16699999999996,1,1,1,20.23,-0.92 | |
| c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1,diisooctyl phthalate,-7.117000000000001,1,390.5640000000002,0,1,14,52.60000000000001,-6.6370000000000005 | |
| Cc1cc(C)cc(C)c1,"1,3,5-Trimethylbenzene ",-3.375,1,120.19499999999998,0,1,0,0.0,-3.4 | |
| CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC ,dioctyl phthalate,-7.148,1,390.5640000000003,0,1,16,52.60000000000001,-5.115 | |
| O=N(=O)c1ccccc1N(=O)=O,"1,2-Dinitrobenzene",-2.281,1,168.10799999999995,0,1,2,86.28,-3.1 | |
| Fc1ccc(F)cc1,"1,4-Difluorobenzene",-2.636,1,114.094,0,1,0,0.0,-1.97 | |
| CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,Trifluralin,-5.205,1,335.28200000000004,0,1,7,89.51999999999998,-5.68 | |
| c1c(NC(=O)OC(C)C(=O)NCC)cccc1,Carbetamide,-2.29,1,236.271,2,1,4,67.42999999999999,-1.83 | |
| Cc1ccc(cc1)N(=O)=O,p-Nitrotoluene,-2.64,1,137.138,0,1,1,43.14,-2.49 | |
| Cc1ccc(O)cc1,p-Cresol,-2.313,1,108.14,1,1,0,20.23,-0.73 | |
| CN(C)c1ccccc1,"N,N-Dimethylaniline",-2.542,1,121.18299999999996,0,1,1,3.24,-1.92 | |
| CNC(=O)Oc1ccccc1C(C)C,Isoprocarb,-2.734,1,193.246,1,1,2,38.33,-2.863 | |
| COc1ccccc1Cl,2-Chloroanisole,-2.912,1,142.58499999999998,0,1,1,9.23,-2.46 | |
| COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,Bromophos,-5.604,1,366.0,0,1,4,27.69,-6.09 | |
| CC(C)c1ccc(C)cc1,4-Isopropyltoluene,-3.617,1,134.22199999999998,0,1,1,0.0,-3.77 | |
| Oc1c(Cl)cccc1Cl,"2,6-Dichlorophenol",-3.012,1,163.003,1,1,0,20.23,-1.79 | |
| OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,Chloramphenicol,-2.613,1,323.13200000000006,3,1,6,112.70000000000002,-2.111 | |
| Brc1ccccc1Br,"1,2-Dibromobenzene",-4.172,1,235.906,0,1,0,0.0,-3.5 | |
| Oc1c(Cl)cc(Cl)cc1Cl,"2,4,6-Trichlorophenol",-3.648,1,197.448,1,1,0,20.23,-2.34 | |
| CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,oryzalin,-3.784,1,346.3650000000001,1,1,8,149.67999999999998,-5.16 | |
| Cc1ccc(O)cc1C,"3,4-Dimethylphenol",-2.6210000000000004,1,122.167,1,1,0,20.23,-1.38 | |
| Sc1ccccc1,Thiophenol ,-2.758,1,110.18099999999995,1,1,0,0.0,-2.12 | |
| CNC(=O)Oc1cc(C)cc(C)c1,XMC,-2.688,1,179.219,1,1,1,38.33,-2.5810000000000004 | |
| NC(=O)c1ccccc1,Benzamide,-1.501,1,121.13899999999995,1,1,1,43.09,-0.96 | |
| Clc1ccccc1Br,o-Chlorobromobenzene,-3.84,1,191.455,0,1,0,0.0,-3.19 | |
| Oc1cc(Cl)cc(Cl)c1,"3,5-Dichlorophenol",-3.428,1,163.003,1,1,0,20.23,-1.34 | |
| Cc1ccccc1,Toluene ,-2.713,1,92.141,0,1,0,0.0,-2.21 | |
| Oc1cc(Cl)c(Cl)c(Cl)c1Cl,"2,3,4,5-Tetrachlorophenol",-4.335,1,231.893,1,1,0,20.23,-3.15 | |
| COc1ccccc1O,o-Methoxyphenol,-1.941,1,124.13899999999995,1,1,1,29.46,-1.96 | |
| CCOC(=O)c1ccccc1C(=O)OCC,Diethyl phthalate ,-3.016,1,222.23999999999995,0,1,4,52.60000000000001,-2.35 | |
| CC(C)Cc1ccccc1,Isobutylbenzene,-3.57,1,134.22199999999998,0,1,2,0.0,-4.12 | |
| Oc1c(Cl)c(Cl)cc(Cl)c1Cl,"2,3,5,6-Tetrachlorophenol",-4.203,1,231.893,1,1,0,20.23,-3.37 | |
| CCCc1ccccc1,Propylbenzene ,-3.281,1,120.19499999999996,0,1,2,0.0,-3.37 | |
| Cc1cc(C)c(C)cc1C,"1,2,4,5-Tetramethylbenzene",-3.664,1,134.22199999999998,0,1,0,0.0,-4.59 | |
| CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,Mefluidide,-3.165,1,310.297,2,1,3,75.27000000000001,-3.24 | |
| c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1,butacarb,-4.6419999999999995,1,263.381,1,1,1,38.33,-4.24 | |
| CCCCc1ccccc1,Butylbenzene,-3.585,1,134.22199999999998,0,1,3,0.0,-4.06 | |
| N#Cc1ccccc1C#N,Phthalonitrile,-1.717,1,128.13399999999996,0,1,0,47.58,-2.38 | |
| Cc1cccc(c1)N(=O)=O,m-Nitrotoluene,-2.64,1,137.138,0,1,1,43.14,-2.44 | |
| COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,Stirofos,-4.32,1,365.96400000000006,0,1,5,44.760000000000005,-4.522 | |
| Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,"2,2,4,6,6'-PCB",-6.545,1,326.437,0,2,1,0.0,-7.32 | |
| Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,"2,2',3,4,6-PCB",-6.627000000000001,1,326.437,0,2,1,0.0,-7.43 | |
| c1c(Cl)cccc1c2ccccc2,3-Chlorobiphenyl,-4.685,1,188.657,0,2,1,0.0,-4.88 | |
| Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,"2,2',3,3',5,6-PCB",-7.185,1,360.88200000000006,0,2,1,0.0,-8.6 | |
| Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,"2,2',3,3',5,5',6,6'-PCB",-8.304,1,429.77200000000016,0,2,1,0.0,-9.15 | |
| Clc1ccccc1c2ccccc2Cl ,"2,2'-PCB",-4.984,1,223.102,0,2,1,0.0,-5.27 | |
| Clc1cccc(c1)c2cc(Cl)ccc2Cl ,"2,3',5-PCB",-5.7620000000000005,1,257.547,0,2,1,0.0,-6.01 | |
| Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,"2,3',4',5-PCB",-6.312,1,291.992,0,2,1,0.0,-7.25 | |
| Clc1ccccc1c2ccccc2,2-Chlorobiphenyl,-4.5280000000000005,1,188.657,0,2,1,0.0,-4.54 | |
| Clc1ccc(cc1)c2ccccc2Cl ,"2,4'-PCB",-5.142,1,223.102,0,2,1,0.0,-5.28 | |
| Clc1ccc(cc1)c2ccc(Cl)cc2 ,"4,4'-PCB",-5.2989999999999995,1,223.102,0,2,1,0.0,-6.56 | |
| Cc1ccc(cc1)c2ccccc2,4-Methylbiphenyl,-4.4239999999999995,1,168.239,0,2,1,0.0,-4.62 | |
| Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,"2,2',3,3',4,4',5,5'-PCB",-8.468,1,429.77200000000016,0,2,1,0.0,-9.16 | |
| Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,"2,2',3,4,5-PCB",-6.709,1,326.437,0,2,1,0.0,-7.21 | |
| Clc1ccc(cc1)c2cccc(Cl)c2Cl ,"2',3,4-PCB",-5.686,1,257.547,0,2,1,0.0,-6.29 | |
| Clc1ccc(cc1Cl)c2ccccc2 ,"3,4-PCB",-5.223,1,223.102,0,2,1,0.0,-6.39 | |
| Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,"2,2',3,3'-PCB",-6.079,1,291.99199999999996,0,2,1,0.0,-7.28 | |
| Oc1ccc(cc1)c2ccccc2,p-Phenylphenol,-3.701,1,170.211,1,2,1,20.23,-3.48 | |
| Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl ,"2,2',4,5'-PCB",-6.23,1,291.99199999999996,0,2,1,0.0,-6.57 | |
| Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl ,"2,3',4,4'-PCB",-6.709,1,326.437,0,2,1,0.0,-7.8 | |
| Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl ,"2,2',3,3',4,4'-PCB",-7.192,1,360.88200000000006,0,2,1,0.0,-8.01 | |
| Nc1ccc(cc1)c2ccc(N)cc2,p-benzidine,-2.613,1,184.242,2,2,1,52.04,-2.7 | |
| Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl ,"2,3,4,5,6-PCB",-6.785,1,326.437,0,2,1,0.0,-7.92 | |
| Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl ,"2,2',3,3',4,4',5,5',6,6'-PCB",-9.589,1,498.66200000000026,0,2,1,0.0,-11.6 | |
| Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,"2,2',3,4,4',5',6-PCB",-7.898,1,395.3270000000001,0,2,1,0.0,-7.92 | |
| Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,"2,2',3,4,5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.68 | |
| Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl ,"2,2',3,5'-PCB",-6.155,1,291.9920000000001,0,2,1,0.0,-6.47 | |
| Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl ,"2,2',3,5,5',6-PCB",-7.261,1,360.88200000000006,0,2,1,0.0,-7.42 | |
| Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl ,"2,3,3',4,4',5-PCB",-7.425,1,360.88200000000006,0,2,1,0.0,-7.82 | |
| c1ccc(cc1)c2ccccc2,Biphenyl,-4.079,2,154.21199999999996,0,2,1,0.0,-4.345 | |
| Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl ,"2,2',4,4',6,6'-PCB",-7.178999999999999,1,360.88200000000006,0,2,1,0.0,-8.71 | |
| Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,"2,2',3,4,5,5',6-PCB",-7.898,1,395.3270000000001,0,2,1,0.0,-8.94 | |
| Clc1ccc(cc1)c2cc(Cl)ccc2Cl ,"2,4',5-PCB",-5.7620000000000005,1,257.547,0,2,1,0.0,-6.25 | |
| Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl ,"2,3',4,4',5-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-7.39 | |
| Clc1cccc(Cl)c1c2ccccc2 ,"2,6-PCB",-4.984,1,223.102,0,2,1,0.0,-5.21 | |
| Clc1ccc(cc1)c2c(Cl)cccc2Cl ,"2,4,6-PCB",-5.604,1,257.547,0,2,1,0.0,-6.14 | |
| Clc1cccc(Cl)c1c2c(Cl)cccc2Cl ,"2,2',6,6'-PCB",-5.915,1,291.99199999999996,0,2,1,0.0,-7.39 | |
| Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl ,"2,2',4,4',5,5'-PCB",-7.343,1,360.88200000000006,0,2,1,0.0,-8.56 | |
| Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl ,"2,3,3',4,4'6-PCB",-7.746,1,395.3270000000001,0,2,1,0.0,-7.66 | |
| Clc1ccc2ccccc2c1,2-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-4.14 | |
| Cc1ccc(C)c2ccccc12,"1,4-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.14 | |
| Cc1cc(C)c2ccccc2c1,"1,3-Dimethylnaphthalene",-4.147,1,156.22799999999998,0,2,0,0.0,-4.29 | |
| CCc1cccc2ccccc12,1-Ethylnaphthalene ,-4.1,1,156.22799999999998,0,2,1,0.0,-4.17 | |
| Brc1cccc2ccccc12,1-Bromonapthalene,-4.434,1,207.07,0,2,0,0.0,-4.35 | |
| Nc1cccc2ccccc12,1-Napthylamine,-2.721,1,143.189,1,2,0,26.02,-1.92 | |
| Oc1ccc2ccccc2c1,2-Napthol,-3.08,1,144.17299999999997,1,2,0,20.23,-2.28 | |
| c1c(Br)ccc2ccccc12 ,2-bromonaphthalene,-4.434,1,207.07,0,2,0,0.0,-4.4 | |
| c1ccc2ccccc2c1,Napthalene,-3.468,2,128.17399999999995,0,2,0,0.0,-3.6 | |
| Ic1cccc2ccccc12,1-Iodonapthalene,-4.888999999999999,1,254.07,0,2,0,0.0,-4.55 | |
| Cc1ccc2ccccc2c1,2-Methylnapthalene,-3.802,1,142.201,0,2,0,0.0,-3.77 | |
| Clc1cccc2ccccc12,1-Chloronapthalene,-4.063,1,162.61899999999997,0,2,0,0.0,-3.93 | |
| Brc1ccc2ccccc2c1,2-Bromonapthalene,-4.434,1,207.07,0,2,0,0.0,-4.4 | |
| CCc1ccc2ccccc2c1,2-Ethylnaphthalene,-4.1,1,156.22799999999998,0,2,1,0.0,-4.29 | |
| Cc1cccc2ccccc12,1-Methylnaphthalene,-3.802,1,142.201,0,2,0,0.0,-3.7 | |
| CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,Napropamide,-4.088,1,271.36,0,2,5,29.540000000000003,-3.57 | |
| Cc1ccc2cc(C)ccc2c1,"2,6-Dimethylnaphthalene ",-4.147,1,156.228,0,2,0,0.0,-4.89 | |
| Cc1cccc2c(C)cccc12,"1,5-Dimethlnapthalene",-4.147,1,156.228,0,2,0,0.0,-4.678999999999999 | |
| Oc1cccc2ccccc12,1-Napthol,-3.08,1,144.17299999999997,1,2,0,20.23,-2.22 | |
| Cc1cc2ccccc2cc1C,"2,3-Dimethylnaphthalene",-4.1160000000000005,1,156.22799999999998,0,2,0,0.0,-4.72 | |
| O=N(=O)c1cccc2ccccc12,1-Nitronapthalene,-3.4139999999999997,1,173.171,0,2,1,43.14,-3.54 | |
| CNC(=O)Oc1cccc2ccccc12,Carbaryl,-3.0869999999999997,1,201.225,1,2,1,38.33,-3.224 | |
| CCCCC1(CC)C(=O)NC(=O)NC1=O,Butethal,-1.974,1,212.249,2,1,4,75.27000000000001,-1.661 | |
| CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,Amobarbital,-2.312,1,226.276,2,1,4,75.27000000000001,-2.468 | |
| O=C1NC(=O)NC(=O)C1(CC)C(C)CC,Butabarbital,-1.958,1,212.24899999999997,2,1,3,75.27000000000001,-2.39 | |
| O=C1NC(=O)NC(=O)C1(C)CC=C,5-Allyl-5-methylbarbital,-1.013,1,182.17899999999997,2,1,2,75.27000000000001,-1.16 | |
| CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,Talbutal,-2.06,1,224.26,2,1,4,75.27000000000001,-2.016 | |
| O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C,"5,5-Diisopropylbarbital",-1.942,1,212.249,2,1,2,75.27000000000001,-2.766 | |
| O=C1NC(=O)NC(=O)C1(CC)CC,Barbital,-1.265,1,184.19499999999996,2,1,2,75.27000000000001,-2.4 | |
| CCC1(CC)C(=O)NC(=O)N(C)C1=O ,metharbital,-1.658,1,198.222,1,1,2,66.48,-2.23 | |
| O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,Secobarbital,-2.415,1,238.28699999999995,2,1,5,75.27000000000001,-2.356 | |
| O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,Pentobarbital,-2.312,1,226.27599999999995,2,1,4,75.27000000000001,-2.39 | |
| O=C1NC(=O)NC(=O)C1(C(C)C)CC=C,5-Allyl-5-isopropylbarbital,-1.706,1,210.233,2,1,3,75.27000000000001,-1.7080000000000002 | |
| O=C1NC(=O)NC(=O)C1(CC)CC=C,5-Allyl-5-ethylbarbital,-1.368,1,196.20599999999996,2,1,3,75.27000000000001,-1.614 | |
| CCC1(C(C)C)C(=O)NC(=O)NC1=O ,probarbital,-1.6030000000000002,1,198.222,2,1,2,75.27000000000001,-2.21 | |
| O=C1NC(=O)NC(=O)C1(CC=C)CC=C,"5,5-Diallylbarbital",-1.471,1,208.21699999999996,2,1,4,75.27000000000001,-2.077 | |
| O=C1NC(=O)NC(=O)C1(CC)CCC(C)C,5-Ethyl-5-(3-methylbutyl)barbital,-2.312,1,226.27599999999995,2,1,4,75.27000000000001,-2.658 | |
| O=C1NC(=O)NC(=O)C1(CC)C(C)C,5-Ethyl-5-isopropylbarbituric acid,-1.6030000000000002,1,198.222,2,1,2,75.27000000000001,-2.148 | |
| O=C1NC(=O)NC(=O)C1(C)CC,5-Methyl-5-ethylbarbituric acid,-0.911,1,170.16799999999998,2,1,1,75.27000000000001,-1.228 | |
| O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C,5-(3-Methyl-2-butenyl)-5-ethylbarbital,-2.126,1,224.25999999999996,2,1,3,75.27000000000001,-2.253 | |
| CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O ,butallylonal,-2.766,1,303.156,2,1,4,75.27000000000001,-2.647 | |
| O=C1NC(=O)NC(=O)C1(C)C,"5,5-Dimethylbarbituric acid",-0.556,1,156.141,2,1,0,75.27000000000001,-1.742 | |
| O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C,5-(3-Methyl-2-butenyl)-5-isoPrbarbital,-2.465,1,238.287,2,1,3,75.27000000000001,-2.593 | |
| CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,Deoxycorticosterone,-3.939,1,330.4680000000001,1,4,2,54.370000000000005,-3.45 | |
| CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO ,Fludrocortisone,-3.1719999999999997,1,380.4560000000002,3,4,2,94.83,-3.43 | |
| CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C ,Ethisterone,-3.858,1,312.45300000000003,1,4,0,37.3,-5.66 | |
| CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,17a-Methyltestosterone,-4.073,1,302.4580000000001,1,4,0,37.3,-3.999 | |
| CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,Hydrocortisone ,-3.159,1,362.4660000000002,3,4,2,94.83,-3.09 | |
| CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,deoxycorticosterone acetate,-4.4719999999999995,1,372.5050000000002,0,4,3,60.440000000000005,-4.63 | |
| CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,Progesterone,-4.17,1,314.46900000000005,0,4,1,34.14,-4.42 | |
| CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,testosterone acetate,-4.449,1,330.4680000000001,0,4,1,43.370000000000005,-5.184 | |
| CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,Hydroxyprogesterone-17a,-3.876,1,330.4680000000001,1,4,1,54.37,-3.817 | |
| CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O ,aldosterone,-3.0660000000000003,1,360.4500000000001,2,4,3,91.67000000000002,-3.85 | |
| CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,testosterone propionate,-4.87,1,344.4950000000001,0,4,2,43.370000000000005,-5.37 | |
| CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O,Testosterone,-3.659,1,288.431,1,4,0,37.3,-4.02 | |
| CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,Hydrocortisone 21-acetate,-3.692,1,404.5030000000002,2,4,3,100.90000000000002,-4.88 | |
| CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,methyltestosterone acetate,-4.863,1,344.4950000000001,0,4,1,43.370000000000005,-5.284 | |
| CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,Corticosterone,-3.4539999999999997,1,346.46700000000016,2,4,2,74.6,-3.24 | |
| CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C,Norethisterone,-2.6689999999999996,1,314.42500000000007,2,4,0,57.53,-4.57 | |
| CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,norethindrone acetate,-4.2410000000000005,1,340.4630000000001,0,4,1,43.370000000000005,-4.8 | |
| CCNc1nc(Cl)nc(n1)N(CC)CC,Trietazine,-3.233,1,229.71499999999995,1,1,5,53.940000000000005,-4.06 | |
| CCNc1nc(Cl)nc(NC(C)C)n1,Atrazine,-3.069,1,215.688,2,1,4,62.73,-3.85 | |
| CCN(CC)c1nc(Cl)nc(NC(C)C)n1,Ipazine,-3.497,1,243.742,1,1,5,53.940000000000005,-3.785 | |
| COc1nc(NC(C)C)nc(NC(C)C)n1,Prometon,-3.448,1,225.296,2,1,5,71.96000000000001,-2.478 | |
| CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,Chlorazine,-3.663,1,257.76899999999995,0,1,6,45.150000000000006,-4.4110000000000005 | |
| CCNc1nc(NC(C)C)nc(SC)n1,Ametryn,-3.43,1,227.337,2,1,5,62.73,-3.04 | |
| CCNc1nc(NC(C)(C)C)nc(SC)n1,Terbutryn,-3.75,1,241.364,2,1,4,62.73,-4.0 | |
| CCNc1nc(NC(C)C)nc(OC)n1,Atratone,-3.185,1,211.269,2,1,5,71.96000000000001,-2.084 | |
| CCNc1nc(Cl)nc(NCC)n1 ,simazine,-2.8110000000000004,1,201.661,2,1,4,62.73,-4.55 | |
| CSc1nc(nc(n1)N(C)C)N(C)C,Simetryn,-2.6889999999999996,1,213.31,0,1,3,45.150000000000006,-2.676 | |
| COCCCNc1nc(NC(C)C)nc(SC)n1,Methoproptryne,-3.259,1,271.39,2,1,8,71.96000000000001,-2.928 | |
| CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,Cyanazine,-2.49,1,240.698,2,1,4,86.52,-3.15 | |
| CN(C)c1nc(nc(n1)N(C)C)N(C)C,Altretamine,-2.492,1,210.285,0,1,3,48.39000000000001,-3.364 | |
| CC(C)Nc1nc(Cl)nc(NC(C)C)n1,Propazine,-3.3289999999999997,1,229.71500000000003,2,1,4,62.73,-4.43 | |
| CSc1nc(NC(C)C)nc(NC(C)C)n1,Prometryn,-3.693,1,241.364,2,1,5,62.73,-4.1 | |
| CCNc1nc(NC(C)(C)C)nc(OC)n1,Terbumeton,-3.505,1,225.296,2,1,4,71.96000000000001,-3.239 | |
| c1ccncc1,Pyridine,-1.481,2,79.10199999999998,0,1,0,12.89,0.76 | |
| Cc1ccncc1C,"3,4-Dimethylpyridine",-2.0669999999999997,1,107.156,0,1,0,12.89,0.36 | |
| Cc1cccc(C)n1,"2,6-Dimethylpyridine",-2.0980000000000003,1,107.156,0,1,0,12.89,0.45 | |
| Cc1cccnc1C,"2,3-Dimethylpyridine",-2.0669999999999997,1,107.156,0,1,0,12.89,0.38 | |
| Oc1ccccn1,2-Hydroxypyridine,-1.655,1,95.101,1,1,0,33.120000000000005,1.02 | |
| Cc1ccnc(C)c1,"2,4-Dimethylpyridine",-2.0980000000000003,1,107.156,0,1,0,12.89,0.38 | |
| CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl ,chlorpyrifos,-4.9719999999999995,1,350.591,0,1,6,40.58,-5.67 | |
| c1nccc(C(=O)NN)c1,Isonazid,-0.7170000000000001,1,137.14200000000002,2,1,1,68.01,0.009 | |
| COC(=O)c1cccnc1 ,methyl nicotinate,-1.621,1,137.138,0,1,1,39.19,-0.46 | |
| CCc1ccccn1,2-Ethyl pyridine,-2.051,1,107.15599999999998,0,1,1,12.89,0.51 | |
| Cc1cncc(C)c1,"3,5-Dimethylpyridine",-2.0980000000000003,1,107.15599999999998,0,1,0,12.89,0.38 | |
| NC(=O)c1cccnc1 ,nicotinamide,-0.964,1,122.12699999999997,1,1,1,55.98,0.61 | |
| Clc1cccc(n1)C(Cl)(Cl)Cl,Nitrapyrin,-3.833,1,230.909,0,1,0,12.89,-3.76 | |
| Oc1ccncc1,4-hydroxypyridine,-1.655,1,95.10099999999998,1,1,0,33.120000000000005,1.02 | |
| COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,Methoxychlor,-5.537999999999999,1,345.6529999999999,0,2,4,18.46,-6.89 | |
| ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,DDD,-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2 | |
| c1ccccc1C(O)c2ccccc2,benzhydrol,-3.033,1,184.238,1,2,2,20.23,-2.55 | |
| OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,Dicofol,-6.268,1,370.49,1,2,2,20.23,-5.666 | |
| ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl ,"O,P'-DDD",-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-6.51 | |
| c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C,chloropropylate,-5.093,1,339.21800000000013,1,2,4,46.53,-4.53 | |
| CN(C)C(=O)C(c1ccccc1)c2ccccc2 ,diphenamid,-3.147,1,239.318,0,2,3,20.31,-2.98 | |
| Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,DDT,-6.638,1,354.491,0,2,2,0.0,-7.15 | |
| C(c1ccccc1)c2ccccc2,Diphenylmethane,-4.09,2,168.239,0,2,2,0.0,-4.08 | |
| CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 ,bromopropylate,-5.832999999999999,1,428.12000000000006,1,2,4,46.53,-4.93 | |
| ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 ,"P,P'-DDD",-6.007999999999999,1,320.04600000000005,0,2,3,0.0,-7.2 | |
| Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,Dichlorophen,-4.9239999999999995,1,269.127,2,2,2,40.46,-3.953 | |
| CC(C)C1CCC(C)CC1O ,menthol,-2.782,1,156.269,1,1,1,20.23,-2.53 | |
| OC1CCCCC1,Cyclohexanol ,-1.261,1,100.161,1,1,0,20.23,-0.44 | |
| CCSC(=O)N(CC)C1CCCCC1 ,cycloate,-3.35,1,215.3619999999999,0,1,3,20.31,-3.4 | |
| ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,Lindane,-4.0089999999999995,1,290.832,0,1,0,0.0,-4.64 | |
| C/C1CCC(\C)CC1,"trans-1,4-Dimethylcyclohexane",-3.305,1,112.216,0,1,0,0.0,-4.47 | |
| C1CCCCC1,Cyclohexane,-2.477,2,84.162,0,1,0,0.0,-3.1 | |
| CC1CCCCC1,Methylcyclohexane ,-2.891,1,98.189,0,1,0,0.0,-3.85 | |
| C/C1CCCCC1\C,"cis-1,2-Dimethylcyclohexane",-3.305,1,112.216,0,1,0,0.0,-4.3 | |
| CCC1CCCCC1,Ethylcyclohexane,-3.245,1,112.216,0,1,1,0.0,-4.25 | |
| OC1C(O)C(O)C(O)C(O)C1O,d-inositol,-0.887,1,180.156,6,1,0,121.38,0.35 | |
| Cc1ncnc2nccnc12,4-methylpteridine,-1.24,1,146.15299999999996,0,2,0,51.56,-0.466 | |
| Oc2ncc1nccnc1n2,2-hydroxypteridine,-1.404,1,148.125,1,2,0,71.79,-1.947 | |
| COc2cnc1ncncc1n2,6-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.139 | |
| COc1ncnc2nccnc12 ,4-methoxypteridine,-1.589,1,162.15200000000002,0,2,1,60.790000000000006,-1.11 | |
| COc2ncc1nccnc1n2,2-methoxypteridine,-1.589,1,162.152,0,2,1,60.790000000000006,-1.11 | |
| Cc2ncc1nccnc1n2,2-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.12 | |
| Cc2cnc1cncnc1n2,7-methylpteridine,-1.24,1,146.153,0,2,0,51.56,-0.8540000000000001 | |
| COc2cnc1cncnc1n2,7-methoxypteridine,-1.589,1,162.152,0,2,1,60.790000000000006,-0.91 | |
| c2cnc1ncncc1n2,Pteridine,-0.906,2,132.12599999999998,0,2,0,51.56,0.02 | |
| CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO,Triamcinolone,-2.734,1,394.43900000000014,4,4,2,115.06000000000002,-3.68 | |
| CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O ,triamcinolone diacetate,-3.876,1,478.51300000000026,2,4,4,127.20000000000002,-4.13 | |
| CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO,Prednisolone,-2.974,1,360.4500000000002,3,4,2,94.83,-3.18 | |
| CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,Dexamethasone,-3.4,1,392.4670000000002,3,4,2,94.83,-3.59 | |
| CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C ,prednisolone acetate,-3.5069999999999997,1,402.48700000000014,2,4,3,100.90000000000002,-4.37 | |
| CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO,Betamethasone-17-valerate,-5.062,1,476.5850000000002,2,4,6,100.90000000000002,-4.71 | |
| CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,Flumethasone,-3.5389999999999997,1,410.4570000000002,3,4,2,94.83,-5.6129999999999995 | |
| CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O ,dexamethasone acetate,-3.933,1,434.5040000000003,2,4,3,100.9,-4.9 | |
| CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14,Fluoromethalone,-3.5069999999999997,1,376.4680000000002,2,4,1,74.6,-4.099 | |
| O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Hexanoyloxymethylphenyltoin,-4.1530000000000005,1,380.444,1,3,8,75.71,-5.886 | |
| O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Octanoyloxymethylphenytoin,-4.84,1,408.498,1,3,10,75.71,-6.523 | |
| O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Heptanoyloxymethylphenytoin,-4.496,1,394.471,1,3,9,75.71,-6.301 | |
| O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,Phenytoin,-3.057,1,252.273,2,3,2,58.2,-4.0969999999999995 | |
| O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Pentanoyloxymethylphenytoin,-3.81,1,366.417,1,3,7,75.71,-4.678 | |
| O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Ethanoyloxymethylphenytoin,-2.7230000000000003,1,324.33600000000007,1,3,4,75.71,-4.47 | |
| O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Propanoyloxymethylphenytoin,-3.128,1,338.36300000000006,1,3,5,75.71,-4.907 | |
| O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,3-Butanoyloxymethylphenytoin,-3.469,1,352.39000000000004,1,3,6,75.71,-5.071000000000001 | |
| CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2,Cyfluthrin,-6.84,1,434.29400000000015,0,3,6,59.32000000000001,-7.337000000000001 | |
| CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,Deltamethrin,-7.44,1,505.20600000000024,0,3,6,59.32000000000001,-8.402000000000001 | |
| CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,Cypermethrin,-6.775,1,416.30400000000014,0,3,6,59.32000000000001,-8.017000000000001 | |
| CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2,Permethrin,-7.129,1,391.2940000000001,0,3,6,35.53,-6.291 | |
| CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,Cyhalothrin,-6.905,1,449.8560000000001,0,3,6,59.32000000000001,-8.176 | |
| CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,Fenpropathrin,-6.15,1,349.43000000000006,0,3,5,59.32000000000001,-6.025 | |
| CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C ,phenothrin,-6.763,1,350.4580000000001,0,3,6,35.53,-5.24 | |
| CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O ,Bromacil,-3.4189999999999996,1,261.11899999999997,1,1,2,54.86,-2.523 | |
| Cc1c[nH]c(=O)[nH]c1=O ,thymine,-0.78,1,126.115,2,1,0,65.72,-1.506 | |
| Fc1c[nH]c(=O)[nH]c1=O ,5-fluorouracil,-0.792,1,130.078,2,1,0,65.72,-1.077 | |
| O=c1cc[nH]c(=O)[nH]1 ,uracil,-0.441,1,112.088,2,1,0,65.72,-1.4880000000000002 | |
| CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,"Sparsomycin (3,8mg/ml)",-1.57,1,361.4450000000001,4,1,8,132.11999999999998,-1.981 | |
| Cn1ccc(=O)[nH]c1=O,1-methyluracil,-0.375,1,126.115,1,1,0,54.86,-0.807 | |
| Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C,Terbacil,-3.033,1,216.668,1,1,0,54.86,-2.484 | |
| OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,Oxazepam,-3.517,1,286.718,2,3,1,61.690000000000005,-3.952 | |
| CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,Nimetazepam,-3.557,1,295.29800000000006,0,3,2,75.81,-3.796 | |
| O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,Nitrazepam,-3.4730000000000003,1,281.271,1,3,2,84.6,-3.796 | |
| Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,Clonazepam,-3.707,1,315.716,1,3,2,84.6,-3.4989999999999997 | |
| CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23,Diazepam,-4.05,1,284.74600000000004,0,3,1,32.67,-3.754 | |
| OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O,Lorazepam,-3.75,1,321.163,2,3,1,61.690000000000005,-3.604 | |
| CCN2c1ncccc1N(C)C(=O)c3cccnc23 ,Reverse Transcriptase inhibitor 1,-2.7939999999999996,1,254.293,0,3,1,49.330000000000005,-2.62 | |
| CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,RTI 2,-3.125,1,268.32,0,3,2,49.330000000000005,-2.86 | |
| CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 ,RTI 13,-4.45,1,322.29,1,3,1,58.120000000000005,-4.207 | |
| CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 ,RTI 6,-3.335,1,313.36100000000005,2,3,4,81.59000000000002,-3.36 | |
| CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 ,RTI 12,-3.446,1,288.73800000000006,0,3,1,49.330000000000005,-4.114 | |
| CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 ,RTI 15,-3.891,1,268.32,1,3,1,58.120000000000005,-4.553999999999999 | |
| Nc3ccc2cc1ccccc1cc2c3 ,2-aminoanthracene,-3.789,1,193.249,1,3,0,26.02,-5.17 | |
| Cc1c2ccccc2c(C)c3ccccc13,"9,10-Dimethylanthracene",-5.228,1,206.288,0,3,0,0.0,-6.57 | |
| c3ccc2c(O)c1ccccc1cc2c3 ,9-anthrol,-4.148,1,194.233,1,3,0,20.23,-4.73 | |
| Cc1ccc2cc3ccccc3cc2c1,2-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-6.96 | |
| Cc1c2ccccc2cc3ccccc13,9-Methylanthracene,-4.87,1,192.261,0,3,0,0.0,-5.89 | |
| c1ccc2cc3ccccc3cc2c1,Anthracene,-4.518,2,178.23399999999995,0,3,0,0.0,-6.35 | |
| Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,Nitrofen,-5.361000000000001,1,284.09799999999996,0,2,3,52.37,-5.46 | |
| CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,Fenoxycarb,-4.662,1,301.34200000000004,1,2,7,56.790000000000006,-4.7 | |
| COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2,Difenoxuron,-3.928,1,286.331,1,2,4,50.8,-4.16 | |
| Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,Triclosan,-5.645,1,289.54499999999996,1,2,2,29.46,-4.46 | |
| CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2,Chloroxuron,-4.477,1,290.75,1,2,3,41.57000000000001,-4.89 | |
| O(c1ccccc1)c2ccccc2,Diphenyl ether ,-4.254,2,170.211,0,2,2,9.23,-3.96 | |
| c1ccc2c(c1)ccc3c4ccccc4ccc23,Chrysene,-5.568,2,228.294,0,4,0,0.0,-8.057 | |
| Cc1cc2c3ccccc3ccc2c4ccccc14,6-Methylchrysene,-5.931,1,242.321,0,4,0,0.0,-6.57 | |
| Nc3cc2c1ccccc1ccc2c4ccccc34 ,6-aminochrysene,-4.849,1,243.309,1,4,0,26.02,-6.2 | |
| c1cccc2c3c(C)cc4ccccc4c3ccc12,5-Methylchrysene,-5.931,1,242.321,0,4,0,0.0,-6.59 | |
| Cc1c(C)c2c3ccccc3ccc2c4ccccc14,"5,6-Dimethylchrysene",-6.265,1,256.348,0,4,0,0.0,-7.01 | |
| c2c(C)cc1nc(C)ccc1c2 ,"2,7-dimethylquinoline",-3.342,1,157.216,0,2,0,12.89,-1.94 | |
| Oc2ccc1ncccc1c2 ,6-hydroxyquinoline,-2.725,1,145.161,1,2,0,33.120000000000005,-2.16 | |
| Oc1cccc2ncccc12 ,5-hydroxyquinoline,-2.725,1,145.161,1,2,0,33.120000000000005,-2.54 | |
| Oc1cccc2cccnc12 ,8-quinolinol,-2.725,1,145.16099999999997,1,2,0,33.120000000000005,-2.42 | |
| c1ccc2ncccc2c1,Quinoline,-2.6630000000000003,2,129.16199999999998,0,2,0,12.89,-1.3 | |
| CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,Diazinon,-3.989,1,304.35200000000003,0,1,7,53.47,-3.64 | |
| CCCCc1c(C)nc(nc1O)N(C)C ,dimethirimol,-3.57,1,209.293,1,1,4,49.25000000000001,-2.24 | |
| c1cncnc1,Pyrimidine,-0.884,2,80.08999999999999,0,1,0,25.78,1.1 | |
| CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,Pirimicarb,-2.34,1,238.29099999999997,0,1,2,58.56000000000001,-1.95 | |
| CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C ,bupirimate,-3.4930000000000003,1,316.4270000000001,1,1,8,84.42,-4.16 | |
| CCCC1CCCC1,Propylcyclopentane,-3.16,1,112.216,0,1,2,0.0,-4.74 | |
| C1CCCC1,Cyclopentane ,-2.0380000000000003,2,70.135,0,1,0,0.0,-2.64 | |
| CCCCCC1CCCC1,Pentylcyclopentane,-3.869,1,140.26999999999998,0,1,4,0.0,-6.08 | |
| CC1CCCC1,Methylcyclopentane,-2.452,1,84.162,0,1,0,0.0,-3.3 | |
| CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,Dialifor,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34 | |
| CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O,Dialifos,-5.026,1,393.85400000000016,0,2,8,55.84,-6.34 | |
| O=C1NC(=O)c2ccccc12 ,phthalimide,-1.882,1,147.13299999999998,1,2,0,46.17,-2.61 | |
| CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O,Ditalimfos,-3.992,1,299.28800000000007,0,2,5,55.84,-3.35 | |
| Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,Niclosamide,-5.032,1,327.1230000000001,2,2,3,92.47,-4.7 | |
| c1c(NC(=O)c2ccccc2(I))cccc1,benodanil,-4.245,1,323.133,1,2,2,29.1,-4.21 | |
| Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O,Xipamide,-3.642,1,354.8150000000001,3,2,3,109.48999999999998,-3.79 | |
| c1ccccc1NC(=O)c2c(O)cccc2,salicylanilide,-3.782,1,213.236,2,2,2,49.33,-3.59 | |
| CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 ,RTI 24,-4.423,1,273.723,1,3,1,45.23,-5.36 | |
| CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 ,RTI 23,-4.228,1,283.331,1,3,2,54.46,-5.153 | |
| CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,RTI 5,-3.471,1,253.30499999999995,0,3,1,36.44,-3.324 | |
| CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 ,RTI 22,-4.408,1,296.374,1,3,2,48.47,-4.871 | |
| Cn1c(=O)n(C)c2nc[nH]c2c1=O,Theophylline,-1.452,1,180.16699999999997,1,2,0,72.68,-1.39 | |
| Cn1cnc2n(C)c(=O)[nH]c(=O)c12 ,theobromine,-1.05,1,180.16699999999997,1,2,0,72.68,-2.523 | |
| Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O,Dyphylline,-0.847,1,254.24599999999995,2,2,3,102.28,-0.17 | |
| Cn1cnc2n(C)c(=O)n(C)c(=O)c12,Caffeine,-1.4980000000000002,1,194.19399999999996,0,2,0,61.82,-0.8759999999999999 | |
| OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl ,hydroxychlordene,-4.156000000000001,1,354.8749999999999,1,3,0,20.23,-5.46 | |
| ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl ,Chlordene,-5.152,1,338.876,0,3,0,0.0,-5.64 | |
| ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,Heptachlor,-5.26,1,373.3209999999999,0,3,0,0.0,-6.317 | |
| Nc1c(C)c[nH]c(=O)n1 ,5-methylcytosine,-0.257,1,125.131,2,1,0,71.77000000000001,-1.4580000000000002 | |
| Nc1cc[nH]c(=O)n1 ,cytosine,0.051,1,111.104,2,1,0,71.77000000000001,-1.155 | |
| Nc1nc(=O)[nH]cc1F,Flucytosine,-0.132,1,129.09399999999997,2,1,0,71.77,-0.972 | |
| Cc2c(N)c(=O)n(c1ccccc1)n2C,ampyrone,-1.192,1,203.245,1,2,1,52.95,-0.624 | |
| Cc1cc(=O)n(c2ccccc2)n1C,Antipyrene,-1.733,1,188.23,0,2,1,26.93,0.715 | |
| CN(C)c2c(C)n(C)n(c1ccccc1)c2=O ,aminopyrine,-2.129,1,231.299,0,2,2,30.17,-0.364 | |
| ON=Cc1ccc(o1)N(=O)=O ,nifuroxime,-1.843,1,156.09699999999998,1,1,2,88.87,-2.19 | |
| O=Cc1ccco1,Furfural,-1.391,1,96.08499999999998,0,1,1,30.21,-0.1 | |
| c1ccoc1,Furane,-1.837,2,68.07499999999999,0,1,0,13.14,-0.82 | |
| CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 ,phenylbutazone,-4.0760000000000005,1,308.38100000000003,0,3,5,40.620000000000005,-3.81 | |
| CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,kebuzone,-2.645,1,322.36400000000003,0,3,5,57.690000000000005,-3.27 | |
| CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 ,oxyphenbutazone,-3.739,1,324.38000000000005,1,3,5,60.85000000000001,-3.73 | |
| C1CCOC1,Tetrahydrofurane ,-0.62,2,72.107,0,1,0,9.23,0.49 | |
| CC1CCCO1,2-Methyltetrahydrofurane,-1.034,1,86.134,0,1,0,9.23,0.11 | |
| OCC1OC(O)(CO)C(O)C1O,Fructose,0.471,1,180.156,5,1,2,110.38,0.64 | |
| CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,ethofumesate,-3.1839999999999997,1,286.34900000000005,0,2,4,61.830000000000005,-3.42 | |
| CNC(=O)Oc1cccc2CC(C)(C)Oc12,Carbofuran,-3.05,1,221.25599999999991,1,2,1,47.56,-2.8 | |
| CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,Benfuracarb,-5.132999999999999,1,410.53600000000023,0,2,8,68.31,-4.71 | |
| OC1CCCCCCC1,Cyclooctanol,-2.14,1,128.215,1,1,0,20.23,-1.29 | |
| C1CCCCCCC1,Cyclooctane,-3.355,2,112.216,0,1,0,0.0,-4.15 | |
| CN(C)C(=O)NC1CCCCCCC1,Cycluron,-2.6289999999999996,1,198.30999999999992,1,1,1,32.34,-2.218 | |
| Cc1ccc2c(ccc3ccccc32)c1,2-Methylphenanthrene,-4.87,1,192.261,0,3,0,0.0,-5.84 | |
| c1ccc2c(c1)ccc3ccccc32,Phenanthrene,-4.518,2,178.23399999999998,0,3,0,0.0,-5.26 | |
| Cc1cccc2c1ccc3ccccc32,1-Methylphenanthrene,-4.87,1,192.261,0,3,0,0.0,-5.85 | |
| C(Cc1ccccc1)c2ccccc2,Bibenzyl ,-4.301,2,182.266,0,2,3,0.0,-4.62 | |
| CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,Hexestrol,-4.854,1,270.372,2,2,5,40.46,-4.43 | |
| c1ccccc1C(O)C(O)c2ccccc2,hydrobenzoin,-2.645,1,214.264,2,2,3,40.46,-1.93 | |
| CC1=CC(=O)CC(C)(C)C1 ,isophorone,-2.015,1,138.20999999999998,0,1,0,17.07,-1.06 | |
| CC(=C)C1CC=C(C)C(=O)C1,Carvone,-2.042,1,150.22099999999998,0,1,1,17.07,-2.06 | |
| CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 ,dimetan,-2.3040000000000003,1,211.2609999999999,0,1,1,46.61,-0.85 | |
| CC1=CCC(CC1)C(C)=C,d-Limonene,-3.429,1,136.238,0,1,1,0.0,-4.26 | |
| C1CCC=CC1,Cyclohexene,-2.16,2,82.146,0,1,0,0.0,-2.59 | |
| CC1=CCCCC1,1-Methylcyclohexene ,-2.574,1,96.17300000000002,0,1,0,0.0,-3.27 | |
| C1OC(O)C(O)C(O)C1O,L-arabinose,0.601,1,150.13,4,1,0,90.15,0.39 | |
| OCC1OC(O)C(O)C(O)C1O,glucose,0.501,1,180.156,5,1,1,110.38,0.74 | |
| C1CCOCC1,Tetrahydropyran ,-0.978,2,86.134,0,1,0,9.23,-0.03 | |
| O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1,5-Allyl-5-phenylbarbital,-2.36,1,244.25,2,2,3,75.27000000000001,-2.369 | |
| CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,phenobarbital,-2.272,1,232.239,2,2,2,75.27000000000001,-2.322 | |
| O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,5-Ethyl-5-phenylbarbital,-2.272,1,232.239,2,2,2,75.27000000000001,-2.322 | |
| c1ccccc1n2ncc(N)c(Br)c2(=O),brompyrazone,-3.005,1,266.098,1,2,1,60.91,-3.127 | |
| CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl,norflurazon,-4.029,1,303.67100000000005,1,2,2,46.92,-4.046 | |
| Nc2cnn(c1ccccc1)c(=O)c2Cl,Pyrazon,-2.603,1,221.647,1,2,1,60.91,-2.878 | |
| CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,Estradiol,-4.138,1,272.388,2,4,0,40.46,-5.03 | |
| CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C ,Ethinyl estradiol,-4.317,1,296.41,2,4,0,40.46,-4.3 | |
| CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O ,estriol,-3.858,1,288.387,3,4,0,60.69,-4.955 | |
| c2ccc1scnc1c2 ,benzothiazole,-2.733,2,135.191,0,2,0,12.89,-1.5 | |
| CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,Ethoxyzolamide,-3.085,1,258.324,1,2,3,82.28,-3.81 | |
| Sc2nc1ccccc1s2 ,mercaptobenzothiazole,-3.411,1,167.25799999999998,1,2,0,12.89,-3.18 | |
| c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O ,osthole,-4.0760000000000005,1,244.2899999999999,0,2,3,39.44,-4.314 | |
| CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2,Coumaphos,-5.04,1,362.7710000000002,0,2,6,57.9,-5.382000000000001 | |
| O2c1ccccc1N(CC)C(=O)c3ccccc23 ,RTI 9,-3.784,1,239.274,0,3,1,29.54,-3.68 | |
| O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 ,RTI 11,-3.125,1,254.289,1,3,0,55.56,-3.928 | |
| C1Cc2c3c1cccc3cc4c2ccc5ccccc54,Cholanthrene,-5.942,2,254.33199999999997,0,5,0,0.0,-7.85 | |
| c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2,3-Methylcholanthrene,-6.311,1,268.3589999999999,0,5,0,0.0,-7.92 | |
| Cc1ncc(N(=O)=O)n1CCO,Metronidazole,-0.8590000000000001,1,171.15599999999998,1,1,3,81.19,-1.22 | |
| Cc1ncc(N(=O)=O)n1CCO ,Metranidazole,-0.8590000000000001,1,171.15599999999998,1,1,3,81.19,-1.26 | |
| NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl ,hydrochlorothiazide,-1.72,1,297.745,3,2,1,118.36,-2.63 | |
| NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl ,Trichlomethiazide,-2.98,1,380.662,3,2,2,118.36,-2.68 | |
| CC2=CC(=O)c1ccccc1C2=O ,Menadione,-2.667,1,172.18299999999996,0,2,0,34.14,-3.03 | |
| ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O,Quinonamid,-3.988,1,332.57000000000005,1,2,3,63.24,-5.03 | |
| CCCCc1c(C)nc(NCC)[nH]c1=O,Ethirimol,-2.732,1,209.293,2,1,5,57.78,-3.028 | |
| Sc1nccc(=O)[nH]1 ,thiouracil,-0.992,1,128.15599999999998,2,1,0,45.75,-2.273 | |
| CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O ,Warfarin,-3.913,1,308.3330000000001,1,3,4,67.50999999999999,-3.893 | |
| CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O,Coumachlor,-4.553999999999999,1,342.7780000000001,1,3,4,67.50999999999999,-5.8389999999999995 | |
| CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,"Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL)",-5.312,1,780.9490000000001,6,8,7,203.05999999999997,-4.081 | |
| CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,Digitoxin,-6.114,1,764.9499999999999,5,8,7,182.83,-5.292999999999999 | |
| Cc1c[nH]c2ccccc12 ,3-methylindole,-2.9810000000000003,1,131.17799999999997,1,2,0,15.79,-2.42 | |
| c2ccc1[nH]ccc1c2,Indole,-2.654,2,117.15099999999995,1,2,0,15.79,-1.52 | |
| CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12,Phosalone,-5.024,1,367.8160000000001,0,2,7,53.6,-5.233 | |
| Clc2ccc1oc(=O)[nH]c1c2,Chlorzoxazone,-2.679,1,169.567,1,2,0,46.0,-2.8310000000000004 | |
| NC(=O)NC1NC(=O)NC1=O ,allantoin,0.652,1,158.117,4,1,1,113.32,-1.6 | |
| O=C1CNC(=O)N1 ,hydantoin,0.603,1,100.077,2,1,0,58.2,-0.4 | |
| CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,Cortisone,-2.893,1,360.45000000000016,2,4,2,91.67,-3.11 | |
| CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ,cortisone acetate,-3.426,1,402.48700000000025,1,4,3,97.74,-4.21 | |
| c3ccc2nc1ccccc1cc2c3,Acridine,-3.846,2,179.22199999999998,0,3,0,12.89,-3.67 | |
| Nc2cccc3nc1ccccc1cc23 ,1-aminoacridine,-3.542,1,194.237,1,3,0,38.91,-4.22 | |
| C1CCCCCC1,Cycloheptane,-2.9160000000000004,2,98.189,0,1,0,0.0,-3.51 | |
| OC1CCCCCC1,Cycloheptanol,-1.7,1,114.188,1,1,0,20.23,-0.88 | |