From 0882c2cd0de934d7377fc9d08c306be98612c88a Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Fri, 16 Nov 2018 18:42:42 +0100 Subject: real datasets for testing, test data cleanup, Daphnia import, upper and lower similarity thresholds --- data/Acute_toxicity-Daphnia_magna.csv | 1094 ++++++++++++++++----------------- 1 file changed, 547 insertions(+), 547 deletions(-) (limited to 'data/Acute_toxicity-Daphnia_magna.csv') diff --git a/data/Acute_toxicity-Daphnia_magna.csv b/data/Acute_toxicity-Daphnia_magna.csv index 8613927..ba84cca 100644 --- a/data/Acute_toxicity-Daphnia_magna.csv +++ b/data/Acute_toxicity-Daphnia_magna.csv @@ -1,547 +1,547 @@ -SMILES,-log[LC50_mmol/L] -BrC(Br)Br,0.7400000000000002 -BrC=C(Br)Br,1.33 -Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,4.019 -Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,3.723 -Brc1ccc(cc1)Oc1ccccc1,2.979 -C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,3.064 -C/C=C/c1ccc(cc1)OC,4.337 -C1=CC2C(C1)C1C=CC2C1,1.0999999999999996 -C1CCC=CC1,0.9409999999999998 -C1CCCC1,0.8090000000000002 -C1CCCCC1,1.3399999999999999 -C1CCCNC1,0.9300000000000002 -C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,4.371 -C=CC#N,0.7799999999999998 -C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,1.112 -C=Cc1ccccc1,0.5329999999999999 -CBr,1.6319999999999997 -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,4.693 -CC(=O)C,-2.327 -CC(=O)CC(=O)C,0.323 -CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,-0.044999999999999894 -CC(=O)Nc1ccc(cc1)O,1.2160000000000002 -CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C,-0.40700000000000003 -CC(C1OCC=CCO1)C,-0.7280000000000002 -CC(CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C)C,2.96 -CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,3.537 -CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,4.1 -CC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C,3.4240000000000004 -CC(Cc1ccc(cc1)C(C(=O)O)C)C,1.3550000000000004 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,2.721 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.1020000000000003 -CC(Cl)(Cl)Cl,0.718 -CC(Cl)(Cl)F,0.577 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,3.458 -CC(NC(C)C)C,-0.6480000000000001 -CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,-0.041999999999999836 -CC(c1cc(/N=N/c2ccc(cc2)S(=O)(=O)c2ccc(cc2)/N=N/c2cc(C(C)C)c(cc2C)O)c(cc1O)C)C,2.4400000000000004 -CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,1.838 -CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl,3.8579999999999997 -CC(c1ccc(cc1)O)(CC(C)(C)C)C,3.3600000000000003 -CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,1.3010000000000002 -CC(c1ccccc1)C,0.7719999999999998 -CCc1ccccc1N,1.1790000000000003 -CC1=CC(=O)CC(C1)(C)C,0.06099999999999994 -CC1=CC=C(CC1)C(C)C,1.867 -CC1=CCC(CC1)C(=C)C,2.373 -CC1=CCC2CC1C2(C)C,0.5219999999999998 -CC=O,-2.45 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.7140000000000004 -CCC(=O)O,0.16999999999999996 -CCC(C(CO)C)O,-1.78 -CCC(Cl)Cl,0.6309999999999998 -CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC,0.7250000000000001 -CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,3.0 -CCC(c1ccccc1OC(=O)NC)C,3.3200000000000003 -CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,-0.7989999999999999 -CCC=O,-0.18500000000000003 -CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O,0.819 -CCCC(=O)O,0.16000000000000017 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.7199999999999998 -CCCC1OC2C(O1)(C(=O)CO)C1(C(C2)C2CCC3=CC(=O)C=CC3(C2C(C1)O)C)C,1.3330000000000002 -CCCCC,0.8700000000000001 -CCCCC(=O)O,0.3580000000000001 -CCCCC(C(=O)O)CC,0.08000000000000007 -CCCCC(CO)CC,0.1150000000000002 -CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,2.7489999999999997 -CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,1.5499999999999998 -CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,3.383 -CCCCCC,1.3399999999999999 -CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,1.8499999999999996 -CCCCCCCCCc1ccc(cc1)O,3.064 -CCCCCCCCc1ccc(cc1)O,3.3600000000000003 -CCCCCCCCn1sccc1=O,3.074 -CCCCCCCO,0.22599999999999995 -CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O,-0.3740000000000001 -CCCCN(C(=O)SCCC)CC,1.4740000000000002 -CCCCN=C=S,2.4290000000000003 -CCCCNC(=O)OCC#CI,3.848 -CCCCNC(=S)N,0.8500000000000001 -CCCCOC(=O)c1ccccc1C(=O)OCCCC,1.8780000000000001 -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,2.1900000000000004 -CCCCOCCCC,0.7000000000000002 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,2.2910000000000004 -CCCCOP(=O)(Oc1ccccc1)OCCCC,3.042 -CCCCc1ccccc1,2.548 -CCCN(C(=O)SCC)CCC,1.6079999999999997 -CCCN(C(=S)SSC(=S)N(CCC)CCC)CCC,3.1879999999999997 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,3.24 -CCCO,-2.065 -CCCOC(=O)NCCCN(C)C,0.25 -CCCS,3.1020000000000003 -CCCSP(=O)(SCCC)OCC,3.5789999999999997 -CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,4.044 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,6.140000000000001 -CCN=C=S,2.308 -CCNC(=S)NCC,-0.16199999999999992 -CCNC(=S)Nc1ccccc1,0.351 -CCNc1nc(NCC)nc(n1)Cl,0.33099999999999996 -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,3.447 -CCO,-2.41 -CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,2.0300000000000002 -CCOC(=O)CC,-0.17300000000000004 -CCOC(=O)CC(=O)OCC,-0.10099999999999999 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,5.349 -CCOC(=O)c1ccccc1C(=O)OCC,0.6030000000000001 -CCOC(=O)c1ocnc1C,-0.3319999999999999 -CCOCC,-1.27 -CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,6.141 -CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,3.442 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,5.564 -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,5.15 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,5.849 -CCOP(=S)(SCSC(C)(C)C)OCC,5.207000000000001 -CCOc1cc(ccc1C(=O)OC)NC(=O)C,0.07200000000000006 -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,2.0359999999999996 -CCP(=S)(Sc1ccccc1)OCC,4.483 -CCS,2.5620000000000003 -CCSC(=O)N1CCCCCC1,1.4370000000000003 -CCSCSP(=S)(OCC)OCC,4.128 -CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O,0.27700000000000014 -CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,0.7949999999999999 -CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(C(O2)C)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC,1.6020000000000003 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.3070000000000004 -CCc1ccc(cc1)N,3.13 -CCc1ccc(nc1)C,0.4809999999999998 -CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,1.6319999999999997 -CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,0.432 -CN(C(=O)N(C)C)C,-1.399 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,4.037 -CN(C(=S)N(C)C)C,-0.7679999999999998 -CN(C(=S)N)C,0.3919999999999999 -CN(C(=S)SC(=S)N(C)C)C,1.8579999999999997 -CN(C(=S)SSC(=S)N(C)C)C,3.059 -CN(C(CSC(=O)N)CSC(=O)N)C,4.378 -CN(P(=O)(N(C)C)N(C)C)C,-1.57 -CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)c(Cl)ccc2O)O)O)C,0.5729999999999998 -CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C,3.4299999999999997 -CN(c1ccccc1)C,1.3849999999999998 -CN(c1ccccc1)C(=S)N,0.298 -CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,-0.31499999999999995 -CN1CCCC1c1cccnc1,1.7329999999999997 -CC1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C(O)=O,0.6739999999999999 -CN1CN(C)CSC1=S,2.4699999999999998 -CNC(=O)/C=C(/OP(=O)(OC)OC)\C,2.76 -CNC(=O)CSP(=S)(OC)OC,2.13 -CNC(=O)O/N=C(/C(=O)N(C)C)\SC,2.12 -CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C,2.9000000000000004 -CNC(=O)O/N=C/C(SC)(C)C,2.551 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,3.5199999999999996 -CNC(=O)Oc1cccc2c1OC(O2)(C)C,3.883 -CNC(=O)Oc1cccc2c1cccc2,2.942 -CNC(=S)N,0.9790000000000001 -CNC(=S)N(C)C,-0.8119999999999998 -CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2,0.008000000000000018 -CNc1ccccc1,2.79 -CO,-2.011 -CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,2.742 -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,3.7560000000000002 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.33 -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.6520000000000001 -COC(=O)c1ccccc1C(=O)OC,0.77 -COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,2.4749999999999996 -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.536 -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,1.3390000000000004 -COCC(O)C,-2.41 -COCC(OC(=O)C)C,-0.4889999999999999 -COCC(OCC(O)C)C,-1.112 -COP(=O)(C(C(Cl)(Cl)Cl)O)OC,4.699 -COP(=O)(NC(=O)C)SC,1.1070000000000002 -COP(=O)(SC)N,3.6180000000000003 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,4.671 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,4.341 -COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,4.858 -COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,4.012 -COc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,3.176 -COc1c(O)cc(c(c1Cl)Cl)Cl,2.527 -COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],2.636 -COc1cc(Cl)c(c(c1O)Cl)Cl,2.372 -COc1ccc(cc1)N,2.5709999999999997 -COc1ccc(cc1Cl)NC(=O)N(C)C,0.1549999999999998 -COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C,0.5939999999999999 -COc1cccc(c1)N,2.6420000000000003 -COc1cccc(c1)O,0.48 -COc1ccccc1,0.432 -COc1ccccc1N,1.0110000000000001 -COc1ccccc1O,0.6800000000000002 -COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O,2.1319999999999997 -CSc1ccc(cc1C)OP(=S)(OC)OC,3.79 -CSc1nc(NC2CC2)nc(n1)NC(C)(C)C,1.4850000000000003 -CSc1nc(nc(n1)N)NC(C)(C)C,1.2880000000000003 -Cc1cc(C)c(cc1C)C,2.45 -Cc1ccc(c(c1)C)C,1.5300000000000002 -Cc1ccc(c(c1)C)O,1.7649999999999997 -Cc1ccc(cc1)C,0.524 -Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,1.1399999999999997 -Cc1ccc(cc1)C(C)C,1.3170000000000002 -Cc1ccc(cc1)Cl,1.9329999999999998 -Cc1ccc(cc1)O,0.71 -Cc1ccc2c(c1)ccc(n2)C,0.6179999999999999 -Cc1ccc2c(c1)cccc2,1.9800000000000004 -Cc1ccc2c(c1)ccs2,1.0250000000000004 -Cc1cccc(c1)C,0.653 -Cc1cccc(c1)N,2.168 -Cc1cccc(c1)O,0.7599999999999998 -Cc1cccc(c1)[N+](=O)[O-],1.04 -Cc1cccc2c1cccc2,2.0010000000000003 -Cc1ccccc1C,0.7909999999999999 -Cc1ccccc1O,0.863 -CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO,-0.641 -Cc1csc2c1cccc2,1.7560000000000002 -ClC(=C(Cl)Cl)Cl,1.0019999999999998 -ClC(=C)Cl,0.27999999999999975 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,5.067 -ClC(=O)C(C)(C)C,-0.42399999999999993 -ClC(C(Cl)(Cl)Cl)(Cl)Cl,1.9269999999999996 -ClC(C(Cl)(Cl)Cl)Cl,1.186 -ClC(C(Cl)Cl)Cl,0.45999999999999996 -ClC(C(F)(F)F)Cl,0.9540000000000002 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,5.271000000000001 -ClC(Cl)(Cl)Cl,0.6429999999999998 -ClC(Cl)Cl,0.254 -ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,3.7199999999999998 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.508 -ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl,2.3 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.21 -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.777 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.623 -ClC=C(Cl)Cl,0.4849999999999998 -ClC=CCl,-0.3580000000000001 -ClCC(CCl)Cl,0.6549999999999998 -ClCC(Cl)(Cl)Cl,0.8420000000000001 -ClCC(Cl)C,0.3389999999999999 -ClCC1CO1,0.5870000000000002 -ClCC=CCl,1.322 -ClCCCl,-0.5099999999999998 -ClCCOCOCCCl,-0.06300000000000017 -ClCCP(=O)(O)O,0.04400000000000002 -Clc1c(Cl)ccc(c1Cl)Cl,2.5999999999999996 -Clc1c(Cl)cccc1Cl,1.75 -Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,2.5599999999999996 -Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl,4.61 -Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl,5.779999999999999 -Clc1cc(C)c(c(c1)Cl)O,2.6319999999999997 -Clc1cc(Cl)c(c(c1)Cl)Cl,1.8739999999999997 -Clc1cc(Cl)c(c(c1)Cl)O,1.495 -Clc1cc(Cl)c(c(c1Cl)Cl)Cl,1.6740000000000004 -Clc1cc(Cl)c(cc1N)Cl,1.7610000000000001 -Clc1cc(Cl)c(cc1O)Cl,1.8639999999999999 -Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl,5.4399999999999995 -Clc1cc(Cl)c(cc1c1ccccc1)Cl,2.6399999999999997 -Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,2.878 -Clc1cc(cc(c1)Cl)[N+](=O)[O-],1.4340000000000002 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,1.2569999999999997 -Clc1ccc(c(c1)C)O,2.691 -Clc1ccc(c(c1)Cl)C,2.42 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.713 -Clc1ccc(c(c1)Cl)Cl,1.83 -Clc1ccc(c(c1)Cl)N,2.4299999999999997 -Clc1ccc(c(c1)Cl)O,1.7969999999999997 -Clc1ccc(c(c1)Cl)[N+](=O)[O-],1.6600000000000001 -Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl,3.989 -Clc1ccc(c(c1)N)Cl,1.742 -Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl,3.109 -Clc1ccc(c(c1)[N+](=O)[O-])C,1.2679999999999998 -Clc1ccc(cc1)/C=N/N/C(=N/N=C/c1ccc(cc1)Cl)/N,3.6500000000000004 -Clc1ccc(cc1)Cl,1.138 -Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,1.992 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.7110000000000003 -Clc1ccc(cc1)[N+](=O)[O-],1.3099999999999996 -Clc1ccc(cc1)c1ccc(cc1Cl)Cl,3.2089999999999996 -Clc1ccc(cc1)c1ccccc1,2.6260000000000003 -Clc1ccc(cc1Cl)c1ccc(c(c1)Cl)Cl,5.16 -Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl,3.99 -Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F,3.2119999999999997 -Clc1ccc2c(c1)cccc2,2.5 -Clc1cccc(c1)Cl,1.3040000000000003 -Clc1cccc(c1)[N+](=O)[O-],0.8399999999999999 -Clc1cccc(c1)c1ccccc1,2.641 -Clc1cccc2c1cccc2,2.0090000000000003 -Clc1ccccc1,0.9180000000000001 -Clc1ccccc1Cl,1.787 -CN1C2=C(C(=O)N(C1=O)C)NC=N2,-0.42799999999999994 -CN1C=C(c2ccccc2)C(=O)C(=C1)c1cccc(c1)C(F)(F)F,1.9000000000000004 -CN1C=NC2=C1C(=O)N(C(=O)N2C)C,0.028000000000000018 -FCC(F)(F)F,-0.9820000000000002 -C1=C(C(=O)NC(=O)N1)F,0.7160000000000002 -OC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O,0.742 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.5789999999999997 -Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2,2.7539999999999996 -CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1,1.835 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,5.582000000000001 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,5.678000000000001 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,6.945 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,6.063000000000001 -N#CN/C(=N\C)/NCCSCc1[nH]cnc1C,-0.467 -N#CSCC(=O)OC1CC2C(C1(C)CC2)(C)C,3.4749999999999996 -N#CSCSC#N,3.2510000000000003 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,6.132999999999999 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,7.047000000000001 -N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F,1.92 -N#Cc1ncccn1,0.33999999999999986 -NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N,-0.07200000000000002 -NC(=O)C=C,-0.351 -NC(=O)CC(C(=O)NC(C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2,1.2699999999999996 -NC(=O)N1c2ccccc2C=Cc2c1cccc2,1.234 -NC(=O)c1c(Cl)cccc1Cl,-0.6520000000000001 -NC(=S)N,0.8839999999999999 -NC(=S)Nc1ccccc1,0.476 -NCC=C,0.13300000000000006 -NCCN,0.3580000000000001 -NNC(=O)c1ccncc1,0.7749999999999999 -Nc1cc(Cl)cc(c1)Cl,2.16 -Nc1ccc(c(c1Cl)Cl)Cl,2.4299999999999997 -Nc1ccc(cc1)Cl,3.409 -Nc1cccc(c1)N,1.263 -Nc1ccccc1,2.3710000000000004 -C1CC(OC1CO)N2C=CC(=NC2=O)N,-0.9279999999999999 -Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,1.404 -O1CC1,-0.6680000000000001 -O1CC1c1ccccc1,1.0179999999999998 -O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],2.301 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,5.112 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,4.802 -O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,4.478 -O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,3.394 -O=C1C=C(C)C(=O)C(=C1C)C,2.0010000000000003 -O=C1C=C(C)C(=O)c2c1cccc2,2.545 -O=C1C=CC2(C(N1)CCC1C2CCC2(C1CCC2C(=O)NC(C)(C)C)C)C,1.2489999999999997 -O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C,2.17 -O=C1CNC(=S)N1,0.7690000000000001 -O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],0.508 -O=C1NCCN1,-1.812 -O=C1OCC(=C1)C1CCC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,0.8839999999999999 -O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,1.5659999999999998 -O=CCCCC=O,0.7879999999999998 -O=CN(C)C,-2.296 -O=Cc1ccc(c(c1O)O)O,0.669 -O=Cc1ccccc1,0.976 -O=N(=O)c1ccccc1O,1.024 -O=NN(c1ccccc1)c1ccccc1,1.4029999999999996 -O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,2.5119999999999996 -O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F,1.2249999999999996 -O=S1(=O)C=Cc2c1cccc2,1.072 -O=S1(=O)c2ccccc2c2c1cccc2,1.5700000000000003 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.075 -O=C1NC(=S)NC=C1,1.221 -O=C1Oc2ccccc2C=C1,1.032 -CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,0.2200000000000002 -O=S1c2ccccc2-c2ccccc12,1.0010000000000003 -OC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C,1.5010000000000003 -OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,0.5990000000000002 -OC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C,1.5599999999999996 -OC(=O)CN(CC(=O)O)CC(=O)O,-0.2639999999999998 -OC(=O)COc1ccc(cc1C)Cl,0.04700000000000018 -OC(=O)COc1ccc(cc1Cl)Cl,0.7829999999999999 -OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,1.1870000000000003 -OC(=O)c1ccccc1O,0.06800000000000007 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.6440000000000001 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.0099999999999998 -OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C,0.9169999999999998 -OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,0.9020000000000002 -OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,0.27700000000000014 -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,1.3049999999999997 -OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2C=C(C2=CC(=O)C=CC12C)Cl,0.9609999999999999 -OCC(C)C,-1.18 -OCC(Cl)(Cl)Cl,0.001999999999999795 -OCCNCCO,-0.04300000000000016 -OCCO,-2.878 -OCCOCC,-1.93 -OCCOCCOCC,-1.47 -OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,0.07699999999999992 -OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,0.024999999999999942 -OCC1OC(C(C1OC1OC(CN)C(C(C1N)O)O)O)OC1C(O)C(N)CC(C1OC1OC(CO)C(C(C1N)O)O)N,0.08800000000000009 -OC1CC(=CC(C1O)O)C(=O)O,0.17700000000000002 -OC1CC2(C)C(CC1O)C(=O)C=C1C2CCC2(C1(O)CCC2C(C(CCC(O)(C)C)O)(O)C)C,2.2910000000000004 -Oc1ccc(c(c1)C)Cl,1.8520000000000003 -Oc1ccc(cc1)Br,1.4640000000000004 -Oc1ccc(cc1)Cl,1.4260000000000002 -Oc1ccc(cc1)[N+](=O)[O-],1.016 -Oc1ccc(cc1)c1ccccc1,1.6680000000000001 -Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C,1.9619999999999997 -Oc1ccc2c(c1)cccc2,1.6100000000000003 -Oc1ccccc1,0.8500000000000001 -Oc1ccccc1Cl,1.2380000000000004 -Oc1ccccc1c1ccccc1,2.38 -S=C1NCCN1,0.589 -S=C=NC(=O)c1ccccc1,1.9320000000000004 -S=C=NCCc1ccccc1,3.099 -S=C=NCc1ccccc1,3.54 -S=C=Nc1ccc(cc1)N=C=S,3.399 -S=C=Nc1ccccc1,3.1310000000000002 -S=C=S,1.5599999999999996 -S=P(N1CC1)(N1CC1)N1CC1,-0.45999999999999996 -SC1=Nc2ccccc2S1,1.4939999999999998 -SCC(C(CS)O)O,0.758 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.1680000000000001 -[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],0.8500000000000001 -[O-][N+](=O)OCCOCCO[N+](=O)[O-],0.3389999999999999 -[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],2.441 -[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.1379999999999999 -[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,1.79 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.3899999999999997 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,0.43000000000000016 -[O-][N+](=O)c1ccc(c(c1)C)C,0.9780000000000002 -[O-][N+](=O)c1ccc(c(c1)Cl)N,1.4889999999999999 -[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,0.718 -[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,2.402 -[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,1.6059999999999999 -[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],0.5910000000000002 -[O-][N+](=O)c1cccc(c1C)C,1.5579999999999998 -[O-][N+](=O)c1cccc(c1C)Cl,1.6109999999999998 -[O-][N+](=O)c1cccc(c1Cl)Cl,1.62 -[O-][N+](=O)c1ccccc1,0.6150000000000002 -[O-][N+](=O)c1ccccc1C,1.1399999999999997 -c1cc2cccc3c2c(c1)CC3,0.5750000000000002 -c1cc[n+]2c(c1)c1cccc[n+]1CC2,2.01 -c1ccc(cc1)Oc1ccccc1,2.433 -c1ccc(cc1)c1ccccc1,1.9089999999999998 -c1ccc2c(c1)[nH]c1c2cccc1,1.7000000000000002 -c1ccc2c(c1)[nH]cc2,2.069 -c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,3.0039999999999996 -c1ccc2c(c1)c1cccc3c1c2ccc3,3.2809999999999997 -c1ccc2c(c1)c1ccccc1cc2,2.4059999999999997 -c1ccc2c(c1)cc1c(c2)cccc1,3.7 -c1ccc2c(c1)ccc1c2c2ccccc2o1,1.737 -c1ccc2c(c1)ccc1c2c2ccccc2s1,3.027 -c1ccc2c(c1)cccc2,1.1470000000000002 -c1ccc2c(c1)cncc2,0.7109999999999999 -c1ccc2c(c1)nc1c(c2)cccc1,1.851 -c1ccc2c(c1)nccc2,0.5299999999999998 -c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,0.6190000000000002 -c1ccc2c(c1)sc1c2cccc1,2.5970000000000004 -c1ccc2c(c1)scc2,0.3570000000000002 -c1cccnc1,-1.185 -c1cccs1,-0.5790000000000002 -c1coc(c1)CNc1ncnc2c1[nH]cn2,2.0540000000000003 -BrC1CCCCC1,0.8900000000000001 -C/C=C/CC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,1.779 -C=C1C2CCC(C1(C)C)C2,0.7919999999999998 -C=CC=O,2.9930000000000003 -CC#N,-1.943 -CC(=O)OC(C1CCC(=CC1)C)(C)C,1.8860000000000001 -CC(=O)OC1CCC2C1(C)C=CC1=C3CCC(=O)C=C3CCC21,2.5410000000000004 -CC(=S)N,0.6379999999999999 -CC(CC(O)(C)C)O,-1.78 -CC(COc1ccccc1)O,-0.3860000000000001 -CC(OC(=O)Nc1cccc(c1)Cl)C,1.7619999999999996 -CC(OP(=O)(OC(C)C)C)C,-0.17099999999999982 -CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,2.37 -CC1CCCCC1,1.819 -CCCCCC=O,1.0389999999999997 -CCCCCCCC,2.4699999999999998 -CCCCCCCCCC,2.2990000000000004 -CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,3.194 -CCCCNC(=S)NCCCC,0.52 -CCCCOP(=O)(OCCCC)OCCCC,1.862 -CCCCSP(=O)(SCCCC)SCCCC,4.676 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.9429999999999996 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-])CCC,4.012 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,2.548 -CCN(C(=O)c1cccc(c1)C)CC,0.07799999999999985 -CCN(C(=S)SSC(=S)N(CC)CC)CC,2.976 -CCNC(=S)N,0.9359999999999999 -CCNCC,0.11799999999999988 -CCNc1ccccc1,2.46 -CCNc1nc(NC(C)C)nc(n1)Cl,0.601 -CCNc1nc(NCC)nc(n1)SC,0.6299999999999999 -CCOC(=O)C,-0.9100000000000001 -CCOP(=O)(N1CCSC1=O)SC(CC)C,2.7619999999999996 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,3.5599999999999996 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,5.1129999999999995 -CCOP(=S)(OP(=S)(OCC)OCC)OCC,6.15 -CCc1ccccc1,1.5019999999999998 -CN(C(=N)N=C(N)N)C,-1.017 -CN(CC/C=C/1\c2ccccc2CCc2c1cccc2)C,2.551 -CN=C=S,2.418 -CNC,-0.041999999999999836 -CNC(=O)ON=C(SC)C,3.9640000000000004 -CNC(=O)Oc1ccccc1OC(C)C,1.9100000000000001 -CNC(=S)NC,0.8250000000000002 -CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F,2.7830000000000004 -CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,3.3890000000000002 -COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OCC(C)C)C,1.0709999999999997 -COC(=O)Nc1nc2c([nH]1)cccc2,3.1189999999999998 -COC1=CC(=O)CC(C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,-0.4940000000000002 -COP(=O)(OC=C(Cl)Cl)OC,6.099 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.5999999999999996 -COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,5.0280000000000005 -COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,4.087 -COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,0.794 -CS(=O)C,-2.505 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.8230000000000004 -Cc1c2ccccc2cc2c1cccc2,3.1900000000000004 -Cc1cc(C)cc(c1)C,1.2999999999999998 -Cc1ccc(cc1)[N+](=O)[O-],1.0099999999999998 -Cc1cccc(c1O)C,1.0380000000000003 -Cc1ccccc1,0.001999999999999795 -Cc1ccccc1N,2.3120000000000003 -ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.513 -ClCC(Cl)Cl,0.492 -ClCCCCl,-0.3919999999999999 -ClCCOCCCl,-0.22199999999999998 -ClCCl,-0.34100000000000014 -ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,2.3890000000000002 -Clc1c(N)cc(c(c1Cl)Cl)Cl,2.559 -Clc1c(O)cc(c(c1Cl)Cl)Cl,2.76 -Clc1cc(Cl)c(c(c1Cl)O)Cl,2.6100000000000003 -Clc1cc(Cl)c(cc1C)Cl,2.55 -Clc1ccc(c(c1)[N+](=O)[O-])Cl,1.2510000000000003 -Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl,4.509 -Clc1ccc(c(c1)c1ccccc1Cl)Cl,3.67 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,2.0199999999999996 -Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,1.8209999999999997 -Clc1ccccc1c1ccccc1,2.4219999999999997 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,3.21 -NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],0.839 -Nc1ccc(c(c1)Cl)Cl,2.4370000000000003 -Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,2.3810000000000002 -Nc1cccc(c1)Cl,3.1079999999999997 -Nc1ccccc1Cl,2.1900000000000004 -NC1=NC(=S)c2nc[nH]c2N1,1.0060000000000002 -O/C=C\1/CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C,1.5350000000000001 -O=C(C1C(C1(C)C)C=C1CCCC1)OCc1coc(c1)Cc1ccccc1,5.164 -O=C1CCCN1C,1.9059999999999997 -O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl,1.0220000000000002 -O=C1NCC(O1)COc1cc(C)cc(c1)C,0.47000000000000014 -O=Cc1ccccc1O,1.4619999999999997 -OC(=O)/C=C\C(=O)O,-0.23600000000000018 -OC(=O)C(Oc1ccc(cc1)Cl)(C)C,0.4740000000000002 -OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.1030000000000002 -OC(=O)CNCP(=O)(O)O,0.9079999999999998 -OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1.1210000000000004 -OCCCl,-0.42099999999999976 -OCCN(C)C,-0.04099999999999992 -OCCOCCOCCO,-2.54 -Oc1c(Cl)cc(c(c1Cl)Cl)Cl,3.1100000000000003 -Oc1cc(Cl)c(c(c1)Cl)Cl,2.4610000000000003 -S=C(Nc1ccccc1)Nc1ccccc1,0.5310000000000001 -S=C1SSC2=NCCN12,2.9219999999999997 -[O-][N+](=O)c1ccccc1Cl,0.6400000000000001 -c1cc2ccc3c4c2c(c1)ccc4ccc3,3.173 -c1ccc(cc1)NNc1ccccc1,1.6509999999999998 -c1ccc2c(c1)Oc1c(C2)cccc1,0.9529999999999998 -c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,3.2190000000000003 -c1ccc2c(c1)oc1c2cccc1,1.995 -c1ccccc1,-0.52 +CAS-RN,SMILES,-log[LC50_mmol/L] +75-25-2,BrC(Br)Br,0.7400000000000002 +598-16-3,BrC=C(Br)Br,1.33 +60348-60-9,Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,4.019 +5436-43-1,Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,3.723 +101-55-3,Brc1ccc(cc1)Oc1ccccc1,2.979 +11141-17-6,C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,3.064 +4180-23-8,C/C=C/c1ccc(cc1)OC,4.337 +77-73-6,C1=CC2C(C1)C1C=CC2C1,1.0999999999999996 +110-83-8,C1CCC=CC1,0.9409999999999998 +287-92-3,C1CCCC1,0.8090000000000002 +110-82-7,C1CCCCC1,1.3399999999999999 +110-89-4,C1CCCNC1,0.9300000000000002 +121-29-9,C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,4.371 +107-13-1,C=CC#N,0.7799999999999998 +224452-66-8,C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,1.112 +100-42-5,C=Cc1ccccc1,0.5329999999999999 +74-83-9,CBr,1.6319999999999997 +26002-80-2,CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,4.693 +67-64-1,CC(=O)C,-2.327 +123-54-6,CC(=O)CC(=O)C,0.323 +81-81-2,CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,-0.044999999999999894 +103-90-2,CC(=O)Nc1ccc(cc1)O,1.2160000000000002 +104227-87-4,CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C,-0.40700000000000003 +5417-35-6,CC(C1OCC=CCO1)C,-0.7280000000000002 +35723-83-2,CC(CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C)C,2.96 +57157-80-9,CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,3.537 +29761-21-5,CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,4.1 +13408-56-5,CC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C,3.4240000000000004 +15687-27-1,CC(Cc1ccc(cc1)C(C(=O)O)C)C,1.3550000000000004 +67306-00-7,CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,2.721 +67564-91-4,CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.1020000000000003 +71-55-6,CC(Cl)(Cl)Cl,0.718 +1717-00-6,CC(Cl)(Cl)F,0.577 +2303-17-5,CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,3.458 +108-18-9,CC(NC(C)C)C,-0.6480000000000001 +3930-20-9,CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,-0.041999999999999836 +5964-62-5,CC(c1cc(/N=N/c2ccc(cc2)S(=O)(=O)c2ccc(cc2)/N=N/c2cc(C(C)C)c(cc2C)O)c(cc1O)C)C,2.4400000000000004 +79-94-7,CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,1.838 +3547-04-4,CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl,3.8579999999999997 +140-66-9,CC(c1ccc(cc1)O)(CC(C)(C)C)C,3.3600000000000003 +80-05-7,CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,1.3010000000000002 +98-82-8,CC(c1ccccc1)C,0.7719999999999998 +578-54-1,CCc1ccccc1N,1.1790000000000003 +78-59-1,CC1=CC(=O)CC(C1)(C)C,0.06099999999999994 +99-86-5,CC1=CC=C(CC1)C(C)C,1.867 +5989-27-5,CC1=CCC(CC1)C(=C)C,2.373 +80-56-8,CC1=CCC2CC1C2(C)C,0.5219999999999998 +75-07-0,CC=O,-2.45 +709-98-8,CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.7140000000000004 +79-09-4,CCC(=O)O,0.16999999999999996 +149-31-5,CCC(C(CO)C)O,-1.78 +78-99-9,CCC(Cl)Cl,0.6309999999999998 +40487-42-1,CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC,0.7250000000000001 +88-85-7,CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,3.0 +3766-81-2,CCC(c1ccccc1OC(=O)NC)C,3.3200000000000003 +50-06-6,CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,-0.7989999999999999 +123-38-6,CCC=O,-0.18500000000000003 +37517-30-9,CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O,0.819 +107-92-6,CCCC(=O)O,0.16000000000000017 +60207-90-1,CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.7199999999999998 +51333-22-3,CCCC1OC2C(O1)(C(=O)CO)C1(C(C2)C2CCC3=CC(=O)C=CC3(C2C(C1)O)C)C,1.3330000000000002 +109-66-0,CCCCC,0.8700000000000001 +109-52-4,CCCCC(=O)O,0.3580000000000001 +149-57-5,CCCCC(C(=O)O)CC,0.08000000000000007 +104-76-7,CCCCC(CO)CC,0.1150000000000002 +103-23-1,CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,2.7489999999999997 +117-81-7,CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,1.5499999999999998 +1241-94-7,CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,3.383 +110-54-3,CCCCCC,1.3399999999999999 +96829-58-2,CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,1.8499999999999996 +104-40-5,CCCCCCCCCc1ccc(cc1)O,3.064 +1806-26-4,CCCCCCCCc1ccc(cc1)O,3.3600000000000003 +26530-20-1,CCCCCCCCn1sccc1=O,3.074 +111-70-6,CCCCCCCO,0.22599999999999995 +154361-50-9,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O,-0.3740000000000001 +1114-71-2,CCCCN(C(=O)SCCC)CC,1.4740000000000002 +592-82-5,CCCCN=C=S,2.4290000000000003 +55406-53-6,CCCCNC(=O)OCC#CI,3.848 +1516-32-1,CCCCNC(=S)N,0.8500000000000001 +84-74-2,CCCCOC(=O)c1ccccc1C(=O)OCCCC,1.8780000000000001 +85-68-7,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,2.1900000000000004 +142-96-1,CCCCOCCCC,0.7000000000000002 +51-03-6,CCCCOCCOCCOCc1cc2OCOc2cc1CCC,2.2910000000000004 +2528-36-1,CCCCOP(=O)(Oc1ccccc1)OCCCC,3.042 +104-51-8,CCCCc1ccccc1,2.548 +759-94-4,CCCN(C(=O)SCC)CCC,1.6079999999999997 +2556-42-5,CCCN(C(=S)SSC(=S)N(CCC)CCC)CCC,3.1879999999999997 +1582-09-8,CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,3.24 +71-23-8,CCCO,-2.065 +24579-73-5,CCCOC(=O)NCCCN(C)C,0.25 +107-03-9,CCCS,3.1020000000000003 +13194-48-4,CCCSP(=O)(SCCC)OCC,3.5789999999999997 +54965-21-8,CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,4.044 +29232-93-7,CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,6.140000000000001 +542-85-8,CCN=C=S,2.308 +105-55-5,CCNC(=S)NCC,-0.16199999999999992 +2741-06-2,CCNC(=S)Nc1ccccc1,0.351 +122-34-9,CCNc1nc(NCC)nc(n1)Cl,0.33099999999999996 +21725-46-2,CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,3.447 +64-17-5,CCO,-2.41 +77501-63-4,CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,2.0300000000000002 +105-37-3,CCOC(=O)CC,-0.17300000000000004 +105-53-3,CCOC(=O)CC(=O)OCC,-0.10099999999999999 +121-75-5,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,5.349 +84-66-2,CCOC(=O)c1ccccc1C(=O)OCC,0.6030000000000001 +20485-39-6,CCOC(=O)c1ocnc1C,-0.3319999999999999 +60-29-7,CCOCC,-1.27 +311-45-5,CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,6.141 +786-19-6,CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,3.442 +333-41-5,CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,5.564 +56-38-2,CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,5.15 +2921-88-2,CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,5.849 +13071-79-9,CCOP(=S)(SCSC(C)(C)C)OCC,5.207000000000001 +59-06-3,CCOc1cc(ccc1C(=O)OC)NC(=O)C,0.07200000000000006 +91-53-2,CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,2.0359999999999996 +944-22-9,CCP(=S)(Sc1ccccc1)OCC,4.483 +75-08-1,CCS,2.5620000000000003 +2212-67-1,CCSC(=O)N1CCCCCC1,1.4370000000000003 +298-02-2,CCSCSP(=S)(OCC)OCC,4.128 +114-07-8,CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O,0.27700000000000014 +83905-01-5,CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,0.7949999999999999 +81103-11-9,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(C(O2)C)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC,1.6020000000000003 +112410-23-8,CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.3070000000000004 +589-16-2,CCc1ccc(cc1)N,3.13 +104-90-5,CCc1ccc(nc1)C,0.4809999999999998 +58-14-0,CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,1.6319999999999997 +98079-51-7,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,0.432 +632-22-4,CN(C(=O)N(C)C)C,-1.399 +23103-98-2,CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,4.037 +2782-91-4,CN(C(=S)N(C)C)C,-0.7679999999999998 +6972-05-0,CN(C(=S)N)C,0.3919999999999999 +97-74-5,CN(C(=S)SC(=S)N(C)C)C,1.8579999999999997 +137-26-8,CN(C(=S)SSC(=S)N(C)C)C,3.059 +15263-53-3,CN(C(CSC(=O)N)CSC(=O)N)C,4.378 +680-31-9,CN(P(=O)(N(C)C)N(C)C)C,-1.57 +57-62-5,CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)c(Cl)ccc2O)O)O)C,0.5729999999999998 +60-54-8,CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C,3.4299999999999997 +121-69-7,CN(c1ccccc1)C,1.3849999999999998 +4104-75-0,CN(c1ccccc1)C(=S)N,0.298 +66357-35-5,CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,-0.31499999999999995 +54-11-5,CN1CCCC1c1cccnc1,1.7329999999999997 +82419-36-1,CC1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C(O)=O,0.6739999999999999 +533-74-4,CN1CN(C)CSC1=S,2.4699999999999998 +6923-22-4,CNC(=O)/C=C(/OP(=O)(OC)OC)\C,2.76 +60-51-5,CNC(=O)CSP(=S)(OC)OC,2.13 +23135-22-0,CNC(=O)O/N=C(/C(=O)N(C)C)\SC,2.12 +1646-88-4,CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C,2.9000000000000004 +116-06-3,CNC(=O)O/N=C/C(SC)(C)C,2.551 +1563-66-2,CNC(=O)Oc1cccc2c1OC(C2)(C)C,3.5199999999999996 +22781-23-3,CNC(=O)Oc1cccc2c1OC(O2)(C)C,3.883 +63-25-2,CNC(=O)Oc1cccc2c1cccc2,2.942 +598-52-7,CNC(=S)N,0.9790000000000001 +2489-77-2,CNC(=S)N(C)C,-0.8119999999999998 +103628-48-4,CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2,0.008000000000000018 +100-61-8,CNc1ccccc1,2.79 +67-56-1,CO,-2.011 +141517-21-7,CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,2.742 +175013-18-0,COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,3.7560000000000002 +23564-05-8,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.33 +13684-63-4,COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.6520000000000001 +131-11-3,COC(=O)c1ccccc1C(=O)OC,0.77 +40596-69-8,COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,2.4749999999999996 +70630-17-0,COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.536 +51218-45-2,COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,1.3390000000000004 +107-98-2,COCC(O)C,-2.41 +108-65-6,COCC(OC(=O)C)C,-0.4889999999999999 +20324-32-7,COCC(OCC(O)C)C,-1.112 +52-68-6,COP(=O)(C(C(Cl)(Cl)Cl)O)OC,4.699 +30560-19-1,COP(=O)(NC(=O)C)SC,1.1070000000000002 +10265-92-6,COP(=O)(SC)N,3.6180000000000003 +122-14-5,COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,4.671 +298-00-0,COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,4.341 +86-50-0,COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,4.858 +1825-21-4,COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,4.012 +2539-17-5,COc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,3.176 +57057-83-7,COc1c(O)cc(c(c1Cl)Cl)Cl,2.527 +83-66-9,COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],2.636 +2668-24-8,COc1cc(Cl)c(c(c1O)Cl)Cl,2.372 +104-94-9,COc1ccc(cc1)N,2.5709999999999997 +19937-59-8,COc1ccc(cc1Cl)NC(=O)N(C)C,0.1549999999999998 +73590-58-6,COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C,0.5939999999999999 +536-90-3,COc1cccc(c1)N,2.6420000000000003 +150-19-6,COc1cccc(c1)O,0.48 +100-66-3,COc1ccccc1,0.432 +90-04-0,COc1ccccc1N,1.0110000000000001 +90-05-1,COc1ccccc1O,0.6800000000000002 +72956-09-3,COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O,2.1319999999999997 +55-38-9,CSc1ccc(cc1C)OP(=S)(OC)OC,3.79 +28159-98-0,CSc1nc(NC2CC2)nc(n1)NC(C)(C)C,1.4850000000000003 +30125-65-6,CSc1nc(nc(n1)N)NC(C)(C)C,1.2880000000000003 +95-93-2,Cc1cc(C)c(cc1C)C,2.45 +95-36-3,Cc1ccc(c(c1)C)C,1.5300000000000002 +105-67-9,Cc1ccc(c(c1)C)O,1.7649999999999997 +106-42-3,Cc1ccc(cc1)C,0.524 +134308-13-7,Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,1.1399999999999997 +99-87-6,Cc1ccc(cc1)C(C)C,1.3170000000000002 +106-43-4,Cc1ccc(cc1)Cl,1.9329999999999998 +106-44-5,Cc1ccc(cc1)O,0.71 +877-43-0,Cc1ccc2c(c1)ccc(n2)C,0.6179999999999999 +91-57-6,Cc1ccc2c(c1)cccc2,1.9800000000000004 +14315-14-1,Cc1ccc2c(c1)ccs2,1.0250000000000004 +108-38-3,Cc1cccc(c1)C,0.653 +108-44-1,Cc1cccc(c1)N,2.168 +108-39-4,Cc1cccc(c1)O,0.7599999999999998 +99-08-1,Cc1cccc(c1)[N+](=O)[O-],1.04 +90-12-0,Cc1cccc2c1cccc2,2.0010000000000003 +95-47-6,Cc1ccccc1C,0.7909999999999999 +95-48-7,Cc1ccccc1O,0.863 +3056-17-5,CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO,-0.641 +1455-18-1,Cc1csc2c1cccc2,1.7560000000000002 +127-18-4,ClC(=C(Cl)Cl)Cl,1.0019999999999998 +75-35-4,ClC(=C)Cl,0.27999999999999975 +52645-53-1,ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,5.067 +3282-30-2,ClC(=O)C(C)(C)C,-0.42399999999999993 +67-72-1,ClC(C(Cl)(Cl)Cl)(Cl)Cl,1.9269999999999996 +76-01-7,ClC(C(Cl)(Cl)Cl)Cl,1.186 +79-34-5,ClC(C(Cl)Cl)Cl,0.45999999999999996 +306-83-2,ClC(C(F)(F)F)Cl,0.9540000000000002 +50-29-3,ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,5.271000000000001 +56-23-5,ClC(Cl)(Cl)Cl,0.6429999999999998 +67-66-3,ClC(Cl)Cl,0.254 +77-47-4,ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,3.7199999999999998 +60-57-1,ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.508 +1031-07-8,ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl,2.3 +1024-57-3,ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.21 +76-44-8,ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.777 +12789-03-6,ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.623 +79-01-6,ClC=C(Cl)Cl,0.4849999999999998 +156-60-5,ClC=CCl,-0.3580000000000001 +96-18-4,ClCC(CCl)Cl,0.6549999999999998 +630-20-6,ClCC(Cl)(Cl)Cl,0.8420000000000001 +78-87-5,ClCC(Cl)C,0.3389999999999999 +106-89-8,ClCC1CO1,0.5870000000000002 +542-75-6,ClCC=CCl,1.322 +107-06-2,ClCCCl,-0.5099999999999998 +111-91-1,ClCCOCOCCCl,-0.06300000000000017 +16672-87-0,ClCCP(=O)(O)O,0.04400000000000002 +634-66-2,Clc1c(Cl)ccc(c1Cl)Cl,2.5999999999999996 +87-61-6 ,Clc1c(Cl)cccc1Cl,1.75 +87-86-5,Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,2.5599999999999996 +18259-05-7,Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl,4.61 +38380-07-3,Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl,5.779999999999999 +1570-65-6,Clc1cc(C)c(c(c1)Cl)O,2.6319999999999997 +634-90-2,Clc1cc(Cl)c(c(c1)Cl)Cl,1.8739999999999997 +88-06-2,Clc1cc(Cl)c(c(c1)Cl)O,1.495 +608-93-5,Clc1cc(Cl)c(c(c1Cl)Cl)Cl,1.6740000000000004 +636-30-6,Clc1cc(Cl)c(cc1N)Cl,1.7610000000000001 +95-95-4,Clc1cc(Cl)c(cc1O)Cl,1.8639999999999999 +35065-27-1,Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl,5.4399999999999995 +15862-07-4,Clc1cc(Cl)c(cc1c1ccccc1)Cl,2.6399999999999997 +1836-77-7,Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,2.878 +618-62-2,Clc1cc(cc(c1)Cl)[N+](=O)[O-],1.4340000000000002 +50594-66-6,Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,1.2569999999999997 +1570-64-5,Clc1ccc(c(c1)C)O,2.691 +95-73-8,Clc1ccc(c(c1)Cl)C,2.42 +112281-77-3,Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.713 +120-82-1,Clc1ccc(c(c1)Cl)Cl,1.83 +554-00-7,Clc1ccc(c(c1)Cl)N,2.4299999999999997 +120-83-2,Clc1ccc(c(c1)Cl)O,1.7969999999999997 +611-06-3,Clc1ccc(c(c1)Cl)[N+](=O)[O-],1.6600000000000001 +2437-79-8,Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl,3.989 +95-82-9,Clc1ccc(c(c1)N)Cl,1.742 +3380-34-5,Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl,3.109 +89-59-8,Clc1ccc(c(c1)[N+](=O)[O-])C,1.2679999999999998 +25875-51-8,Clc1ccc(cc1)/C=N/N/C(=N/N=C/c1ccc(cc1)Cl)/N,3.6500000000000004 +106-46-7,Clc1ccc(cc1)Cl,1.138 +1982-47-4,Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,1.992 +116-29-0,Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.7110000000000003 +100-00-5,Clc1ccc(cc1)[N+](=O)[O-],1.3099999999999996 +7012-37-5,Clc1ccc(cc1)c1ccc(cc1Cl)Cl,3.2089999999999996 +2051-62-9,Clc1ccc(cc1)c1ccccc1,2.6260000000000003 +32598-13-3,Clc1ccc(cc1Cl)c1ccc(c(c1)Cl)Cl,5.16 +35693-99-3,Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl,3.99 +59467-70-8,Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F,3.2119999999999997 +91-58-7,Clc1ccc2c(c1)cccc2,2.5 +541-73-1,Clc1cccc(c1)Cl,1.3040000000000003 +121-73-3,Clc1cccc(c1)[N+](=O)[O-],0.8399999999999999 +2051-61-8,Clc1cccc(c1)c1ccccc1,2.641 +90-13-1,Clc1cccc2c1cccc2,2.0090000000000003 +108-90-7,Clc1ccccc1,0.9180000000000001 +95-50-1,Clc1ccccc1Cl,1.787 +58-55-9,CN1C2=C(C(=O)N(C1=O)C)NC=N2,-0.42799999999999994 +59756-60-4,CN1C=C(c2ccccc2)C(=O)C(=C1)c1cccc(c1)C(F)(F)F,1.9000000000000004 +58-08-2,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,0.028000000000000018 +811-97-2,FCC(F)(F)F,-0.9820000000000002 +51-21-8,C1=C(C(=O)NC(=O)N1)F,0.7160000000000002 +85721-33-1,OC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O,0.742 +133855-98-8,Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.5789999999999997 +61869-08-7,Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2,2.7539999999999996 +106266-06-2,CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1,1.835 +66230-04-4,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,5.582000000000001 +91465-08-6,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,5.678000000000001 +66841-25-6,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,6.945 +67375-30-8,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,6.063000000000001 +51481-61-9,N#CN/C(=N\C)/NCCSCc1[nH]cnc1C,-0.467 +115-31-1,N#CSCC(=O)OC1CC2C(C1(C)CC2)(C)C,3.4749999999999996 +6317-18-6,N#CSCSC#N,3.2510000000000003 +68359-37-5,N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,6.132999999999999 +52918-63-5,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,7.047000000000001 +59729-33-8,N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F,1.92 +14080-23-0,N#Cc1ncccn1,0.33999999999999986 +76824-35-6,NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N,-0.07200000000000002 +79-06-1,NC(=O)C=C,-0.351 +127779-20-8,NC(=O)CC(C(=O)NC(C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2,1.2699999999999996 +298-46-4,NC(=O)N1c2ccccc2C=Cc2c1cccc2,1.234 +2008-58-4,NC(=O)c1c(Cl)cccc1Cl,-0.6520000000000001 +62-56-6,NC(=S)N,0.8839999999999999 +103-85-5,NC(=S)Nc1ccccc1,0.476 +107-11-9,NCC=C,0.13300000000000006 +107-15-3,NCCN,0.3580000000000001 +54-85-3,NNC(=O)c1ccncc1,0.7749999999999999 +626-43-7,Nc1cc(Cl)cc(c1)Cl,2.16 +634-67-3,Nc1ccc(c(c1Cl)Cl)Cl,2.4299999999999997 +106-47-8,Nc1ccc(cc1)Cl,3.409 +108-45-2,Nc1cccc(c1)N,1.263 +62-53-3,Nc1ccccc1,2.3710000000000004 +7481-89-2,C1CC(OC1CO)N2C=CC(=NC2=O)N,-0.9279999999999999 +396-01-0,Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,1.404 +75-21-8,O1CC1,-0.6680000000000001 +96-09-3,O1CC1c1ccccc1,1.0179999999999998 +13311-84-7,O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],2.301 +82657-04-3,O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,5.112 +35367-38-5,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,4.802 +101-20-2,O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,4.478 +143-50-0,O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,3.394 +935-92-2,O=C1C=C(C)C(=O)C(=C1C)C,2.0010000000000003 +58-27-5,O=C1C=C(C)C(=O)c2c1cccc2,2.545 +98319-26-7,O=C1C=CC2(C(N1)CCC1C2CCC2(C1CCC2C(=O)NC(C)(C)C)C)C,1.2489999999999997 +58-22-0,O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C,2.17 +503-87-7,O=C1CNC(=S)N1,0.7690000000000001 +67-20-9,O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],0.508 +120-93-4,O=C1NCCN1,-1.812 +71-63-6,O=C1OCC(=C1)C1CCC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,0.8839999999999999 +20830-75-5,O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,1.5659999999999998 +111-30-8,O=CCCCC=O,0.7879999999999998 +68-12-2,O=CN(C)C,-2.296 +2144-08-3,O=Cc1ccc(c(c1O)O)O,0.669 +100-52-7,O=Cc1ccccc1,0.976 +88-75-5,O=N(=O)c1ccccc1O,1.024 +86-30-6,O=NN(c1ccccc1)c1ccccc1,1.4029999999999996 +115-86-6,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,2.5119999999999996 +103577-45-3,O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F,1.2249999999999996 +825-44-5,O=S1(=O)C=Cc2c1cccc2,1.072 +1016-05-3,O=S1(=O)c2ccccc2c2c1cccc2,1.5700000000000003 +33213-65-9,O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.075 +141-90-2,O=C1NC(=S)NC=C1,1.221 +91-64-5,O=C1Oc2ccccc2C=C1,1.032 +51235-04-2,CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,0.2200000000000002 +1013-23-6,O=S1c2ccccc2-c2ccccc12,1.0010000000000003 +77501-87-2,OC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C,1.5010000000000003 +22071-15-4,OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,0.5990000000000002 +1740-19-8,OC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C,1.5599999999999996 +139-13-9,OC(=O)CN(CC(=O)O)CC(=O)O,-0.2639999999999998 +94-74-6,OC(=O)COc1ccc(cc1C)Cl,0.04700000000000018 +94-75-7,OC(=O)COc1ccc(cc1Cl)Cl,0.7829999999999999 +77-06-5,OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,1.1870000000000003 +69-72-7,OC(=O)c1ccccc1O,0.06800000000000007 +1918-02-1,OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.6440000000000001 +76738-62-0,OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.0099999999999998 +22664-55-7,OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C,0.9169999999999998 +29122-68-7,OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,0.9020000000000002 +42200-33-9,OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,0.27700000000000014 +57775-29-8,OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,1.3049999999999997 +5251-34-3,OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2C=C(C2=CC(=O)C=CC12C)Cl,0.9609999999999999 +78-83-1,OCC(C)C,-1.18 +115-20-8,OCC(Cl)(Cl)Cl,0.001999999999999795 +111-42-2,OCCNCCO,-0.04300000000000016 +107-21-1,OCCO,-2.878 +110-80-5,OCCOCC,-1.93 +111-90-0,OCCOCCOCC,-1.47 +57-92-1,OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,0.07699999999999992 +56-75-7,OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,0.024999999999999942 +7542-37-2,OCC1OC(C(C1OC1OC(CN)C(C(C1N)O)O)O)OC1C(O)C(N)CC(C1OC1OC(CO)C(C(C1N)O)O)N,0.08800000000000009 +138-59-0,OC1CC(=CC(C1O)O)C(=O)O,0.17700000000000002 +5289-74-7,OC1CC2(C)C(CC1O)C(=O)C=C1C2CCC2(C1(O)CCC2C(C(CCC(O)(C)C)O)(O)C)C,2.2910000000000004 +59-50-7,Oc1ccc(c(c1)C)Cl,1.8520000000000003 +106-41-2,Oc1ccc(cc1)Br,1.4640000000000004 +106-48-9,Oc1ccc(cc1)Cl,1.4260000000000002 +100-02-7,Oc1ccc(cc1)[N+](=O)[O-],1.016 +92-69-3,Oc1ccc(cc1)c1ccccc1,1.6680000000000001 +50-28-2,Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C,1.9619999999999997 +135-19-3,Oc1ccc2c(c1)cccc2,1.6100000000000003 +108-95-2,Oc1ccccc1,0.8500000000000001 +95-57-8,Oc1ccccc1Cl,1.2380000000000004 +90-43-7,Oc1ccccc1c1ccccc1,2.38 +96-45-7,S=C1NCCN1,0.589 +532-55-8,S=C=NC(=O)c1ccccc1,1.9320000000000004 +2257-09-2,S=C=NCCc1ccccc1,3.099 +622-78-6,S=C=NCc1ccccc1,3.54 +4044-65-9,S=C=Nc1ccc(cc1)N=C=S,3.399 +103-72-0,S=C=Nc1ccccc1,3.1310000000000002 +75-15-0,S=C=S,1.5599999999999996 +52-24-4,S=P(N1CC1)(N1CC1)N1CC1,-0.45999999999999996 +149-30-4,SC1=Nc2ccccc2S1,1.4939999999999998 +3483-12-3,SCC(C(CS)O)O,0.758 +138261-41-3,[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.1680000000000001 +55-63-0,[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],0.8500000000000001 +693-21-0,[O-][N+](=O)OCCOCCO[N+](=O)[O-],0.3389999999999999 +602-01-7,[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],2.441 +148-01-6,[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.1379999999999999 +534-52-1,[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,1.79 +118-96-7,[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.3899999999999997 +88-89-1,[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,0.43000000000000016 +99-51-4,[O-][N+](=O)c1ccc(c(c1)C)C,0.9780000000000002 +121-87-9,[O-][N+](=O)c1ccc(c(c1)Cl)N,1.4889999999999999 +121-14-2,[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,0.718 +97-00-7,[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,2.402 +51-28-5,[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,1.6059999999999999 +99-65-0,[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],0.5910000000000002 +83-41-0,[O-][N+](=O)c1cccc(c1C)C,1.5579999999999998 +83-42-1,[O-][N+](=O)c1cccc(c1C)Cl,1.6109999999999998 +3209-22-1,[O-][N+](=O)c1cccc(c1Cl)Cl,1.62 +98-95-3,[O-][N+](=O)c1ccccc1,0.6150000000000002 +88-72-2,[O-][N+](=O)c1ccccc1C,1.1399999999999997 +83-32-9,c1cc2cccc3c2c(c1)CC3,0.5750000000000002 +2764-72-9,c1cc[n+]2c(c1)c1cccc[n+]1CC2,2.01 +101-84-8,c1ccc(cc1)Oc1ccccc1,2.433 +92-52-4,c1ccc(cc1)c1ccccc1,1.9089999999999998 +86-74-8,c1ccc2c(c1)[nH]c1c2cccc1,1.7000000000000002 +120-72-9,c1ccc2c(c1)[nH]cc2,2.069 +50-32-8,c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,3.0039999999999996 +206-44-0,c1ccc2c(c1)c1cccc3c1c2ccc3,3.2809999999999997 +85-01-8,c1ccc2c(c1)c1ccccc1cc2,2.4059999999999997 +120-12-7,c1ccc2c(c1)cc1c(c2)cccc1,3.7 +205-39-0,c1ccc2c(c1)ccc1c2c2ccccc2o1,1.737 +205-43-6,c1ccc2c(c1)ccc1c2c2ccccc2s1,3.027 +91-20-3,c1ccc2c(c1)cccc2,1.1470000000000002 +119-65-3,c1ccc2c(c1)cncc2,0.7109999999999999 +260-94-6,c1ccc2c(c1)nc1c(c2)cccc1,1.851 +91-22-5,c1ccc2c(c1)nccc2,0.5299999999999998 +120-78-5,c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,0.6190000000000002 +132-65-0,c1ccc2c(c1)sc1c2cccc1,2.5970000000000004 +95-15-8,c1ccc2c(c1)scc2,0.3570000000000002 +110-86-1,c1cccnc1,-1.185 +110-02-1,c1cccs1,-0.5790000000000002 +525-79-1,c1coc(c1)CNc1ncnc2c1[nH]cn2,2.0540000000000003 +108-85-0,BrC1CCCCC1,0.8900000000000001 +59865-13-3,C/C=C/CC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,1.779 +79-92-5,C=C1C2CCC(C1(C)C)C2,0.7919999999999998 +107-02-8,C=CC=O,2.9930000000000003 +75-05-8,CC#N,-1.943 +586-62-9,CC(=O)OC(C1CCC(=CC1)C)(C)C,1.8860000000000001 +10161-34-9,CC(=O)OC1CCC2C1(C)C=CC1=C3CCC(=O)C=C3CCC21,2.5410000000000004 +62-55-5,CC(=S)N,0.6379999999999999 +107-41-5,CC(CC(O)(C)C)O,-1.78 +770-35-4,CC(COc1ccccc1)O,-0.3860000000000001 +101-21-3,CC(OC(=O)Nc1cccc(c1)Cl)C,1.7619999999999996 +1445-75-6,CC(OP(=O)(OC(C)C)C)C,-0.17099999999999982 +56-53-1,CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,2.37 +108-87-2,CC1CCCCC1,1.819 +66-25-1,CCCCCC=O,1.0389999999999997 +111-65-9,CCCCCCCC,2.4699999999999998 +124-18-5,CCCCCCCCCC,2.2990000000000004 +19295-81-9,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,3.194 +109-46-6,CCCCNC(=S)NCCCC,0.52 +126-73-8,CCCCOP(=O)(OCCCC)OCCCC,1.862 +78-48-8,CCCCSP(=O)(SCCCC)SCCCC,4.676 +67747-09-5,CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.9429999999999996 +33820-53-0,CCCN(c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-])CCC,4.012 +28249-77-6,CCN(C(=O)SCc1ccc(cc1)Cl)CC,2.548 +134-62-3,CCN(C(=O)c1cccc(c1)C)CC,0.07799999999999985 +97-77-8,CCN(C(=S)SSC(=S)N(CC)CC)CC,2.976 +625-53-6,CCNC(=S)N,0.9359999999999999 +109-89-7,CCNCC,0.11799999999999988 +103-69-5,CCNc1ccccc1,2.46 +1912-24-9,CCNc1nc(NC(C)C)nc(n1)Cl,0.601 +1014-70-6,CCNc1nc(NCC)nc(n1)SC,0.6299999999999999 +141-78-6,CCOC(=O)C,-0.9100000000000001 +98886-44-3,CCOP(=O)(N1CCSC1=O)SC(CC)C,2.7619999999999996 +470-90-6,CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,3.5599999999999996 +22224-92-6,CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,5.1129999999999995 +3689-24-5,CCOP(=S)(OP(=S)(OCC)OCC)OCC,6.15 +100-41-4,CCc1ccccc1,1.5019999999999998 +657-24-9,CN(C(=N)N=C(N)N)C,-1.017 +50-48-6,CN(CC/C=C/1\c2ccccc2CCc2c1cccc2)C,2.551 +556-61-6,CN=C=S,2.418 +124-40-3,CNC,-0.041999999999999836 +16752-77-5,CNC(=O)ON=C(SC)C,3.9640000000000004 +114-26-1,CNC(=O)Oc1ccccc1OC(C)C,1.9100000000000001 +534-13-4,CNC(=S)NC,0.8250000000000002 +54910-89-3,CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F,2.7830000000000004 +131860-33-8,CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,3.3890000000000002 +63675-72-9,COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OCC(C)C)C,1.0709999999999997 +10605-21-7,COC(=O)Nc1nc2c([nH]1)cccc2,3.1189999999999998 +126-07-8,COC1=CC(=O)CC(C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,-0.4940000000000002 +62-73-7,COP(=O)(OC=C(Cl)Cl)OC,6.099 +732-11-6,COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.5999999999999996 +83-79-4,COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,5.0280000000000005 +72-43-5,COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,4.087 +22204-53-1,COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,0.794 +67-68-5,CS(=O)C,-2.505 +4685-14-7,C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.8230000000000004 +779-02-2,Cc1c2ccccc2cc2c1cccc2,3.1900000000000004 +108-67-8,Cc1cc(C)cc(c1)C,1.2999999999999998 +99-99-0,Cc1ccc(cc1)[N+](=O)[O-],1.0099999999999998 +576-26-1,Cc1cccc(c1O)C,1.0380000000000003 +108-88-3,Cc1ccccc1,0.001999999999999795 +95-53-4,Cc1ccccc1N,2.3120000000000003 +27304-13-8,ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.513 +79-00-5,ClCC(Cl)Cl,0.492 +142-28-9,ClCCCCl,-0.3919999999999999 +111-44-4,ClCCOCCCl,-0.22199999999999998 +75-09-2,ClCCl,-0.34100000000000014 +58-89-9,ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,2.3890000000000002 +634-83-3,Clc1c(N)cc(c(c1Cl)Cl)Cl,2.559 +4901-51-3,Clc1c(O)cc(c(c1Cl)Cl)Cl,2.76 +935-95-5,Clc1cc(Cl)c(c(c1Cl)O)Cl,2.6100000000000003 +6639-30-1,Clc1cc(Cl)c(cc1C)Cl,2.55 +89-61-2,Clc1ccc(c(c1)[N+](=O)[O-])Cl,1.2510000000000003 +37680-73-2,Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl,4.509 +37680-65-2,Clc1ccc(c(c1)c1ccccc1Cl)Cl,3.67 +107534-96-3,Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,2.0199999999999996 +439-14-5,Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,1.8209999999999997 +2051-60-7,Clc1ccccc1c1ccccc1,2.4219999999999997 +1897-45-6,N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,3.21 +59-87-0,NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],0.839 +95-76-1,Nc1ccc(c(c1)Cl)Cl,2.4370000000000003 +91-94-1,Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,2.3810000000000002 +108-42-9,Nc1cccc(c1)Cl,3.1079999999999997 +95-51-2,Nc1ccccc1Cl,2.1900000000000004 +154-42-7,NC1=NC(=S)c2nc[nH]c2N1,1.0060000000000002 +434-07-1,O/C=C\1/CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C,1.5350000000000001 +22431-62-5,O=C(C1C(C1(C)C)C=C1CCCC1)OCc1coc(c1)Cc1ccccc1,5.164 +872-50-4,O=C1CCCN1C,1.9059999999999997 +1622-61-3,O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl,1.0220000000000002 +1665-48-1,O=C1NCC(O1)COc1cc(C)cc(c1)C,0.47000000000000014 +90-02-8,O=Cc1ccccc1O,1.4619999999999997 +110-16-7,OC(=O)/C=C\C(=O)O,-0.23600000000000018 +882-09-7,OC(=O)C(Oc1ccc(cc1)Cl)(C)C,0.4740000000000002 +60-00-4,OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.1030000000000002 +1071-83-6,OC(=O)CNCP(=O)(O)O,0.9079999999999998 +15307-86-5,OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1.1210000000000004 +107-07-3,OCCCl,-0.42099999999999976 +108-01-0,OCCN(C)C,-0.04099999999999992 +112-27-6,OCCOCCOCCO,-2.54 +58-90-2,Oc1c(Cl)cc(c(c1Cl)Cl)Cl,3.1100000000000003 +609-19-8,Oc1cc(Cl)c(c(c1)Cl)Cl,2.4610000000000003 +102-08-9,S=C(Nc1ccccc1)Nc1ccccc1,0.5310000000000001 +33813-20-6,S=C1SSC2=NCCN12,2.9219999999999997 +88-73-3,[O-][N+](=O)c1ccccc1Cl,0.6400000000000001 +129-00-0,c1cc2ccc3c4c2c(c1)ccc4ccc3,3.173 +122-66-7,c1ccc(cc1)NNc1ccccc1,1.6509999999999998 +92-83-1,c1ccc2c(c1)Oc1c(C2)cccc1,0.9529999999999998 +56-55-3,c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,3.2190000000000003 +132-64-9,c1ccc2c(c1)oc1c2cccc1,1.995 +71-43-2,c1ccccc1,-0.52 -- cgit v1.2.3