Upload freesolv.csv

freesolv.csv

@@ -0,0 +1,643 @@
+smiles,freesolv
+CN(C)C(=O)c1ccc(cc1)OC,-11.01
+CS(=O)(=O)Cl,-4.87
+CC(C)C=C,1.83
+CCc1cnccn1,-5.45
+CCCCCCCO,-4.21
+Cc1cc(cc(c1)O)C,-6.27
+CC(C)C(C)C,2.34
+CCCC(C)(C)O,-3.92
+C[C@@H]1CCCC[C@@H]1C,1.58
+CC[C@H](C)O,-4.62
+C(Br)Br,-1.96
+CC[C@H](C(C)C)O,-3.88
+CCc1ccccn1,-4.33
+CCCCC(=O)OCC,-2.49
+c1ccc(cc1)S,-2.55
+CC(=CCC/C(=C\CO)/C)C,-4.78
+c1ccc2c(c1)CCC2,-1.46
+CCOc1ccccc1,-2.22
+c1cc(ccc1O)Br,-5.85
+CCCC(C)(C)C,2.88
+CC(=O)OCCOC(=O)C,-6.34
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,-6.1
+C1CCCC(CC1)O,-5.48
+COC(=O)C1CC1,-4.1
+c1ccc(cc1)C#N,-4.1
+CCCCC#N,-3.52
+CC(C)(C)O,-4.47
+CC(C)C(=O)C(C)C,-2.74
+CCC=O,-3.43
+CN(C)C=O,-7.81
+Cc1ccc(cc1)C,-0.8
+C=CCC=C,0.93
+Cc1cccc(c1C)Nc2ccccc2C(=O)O,-6.78
+CN(C)C(=O)c1ccccc1,-9.29
+CCNCC,-4.07
+CC(C)(C)c1ccc(cc1)O,-5.91
+CC(C)CCOC=O,-2.13
+CCCCCCCCCCO,-3.64
+CCC(=O)OCC,-2.68
+CCCCCCCCC,3.13
+CC(=O)NC,-10
+CCCCCCCC=C,2.06
+c1ccc2cc(ccc2c1)O,-8.11
+c1cc(c(cc1Cl)Cl)Cl,-1.12
+C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,-23.62
+CCCC(=O)OC,-2.83
+c1ccc(c(c1)C=O)O,-4.68
+C1CNC1,-5.56
+CCCNCCC,-3.65
+c1ccc(cc1)N,-5.49
+C(F)(F)(F)F,3.12
+CC[C@@H](C)CO,-4.42
+c1ccc(c(c1)O)I,-6.2
+COc1cccc(c1O)OC,-6.96
+CCC#C,-0.16
+c1ccc(cc1)C(F)(F)F,-0.25
+NN,-9.3
+Cc1ccccn1,-4.63
+CCNc1nc(nc(n1)Cl)NCC,-10.22
+c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl,-3.56
+CCCCCCCCN,-3.65
+N,-4.29
+c1ccc(c(c1)C(F)(F)F)C(F)(F)F,1.07
+COC(=O)c1ccc(cc1)O,-9.51
+CCCCCc1ccccc1,-0.23
+CC(F)F,-0.11
+c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl,-16.43
+C=CC=C,0.56
+CN(C)C,-3.2
+CCCCCC(=O)N,-9.31
+CC(C)CO[N+](=O)[O-],-1.88
+c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO,-14.21
+C(CO[N+](=O)[O-])O,-8.18
+CCCCCCC(=O)C,-2.88
+CN1CCNCC1,-7.77
+CCN,-4.5
+C1C=CC=CC=C1,-0.99
+c1ccc2c(c1)Cc3ccccc3C2,-3.78
+CC(Cl)Cl,-0.84
+COc1cccc(c1)O,-7.66
+c1cc2cccc3c2c(c1)CC3,-3.15
+CCCCCCCCBr,0.52
+c1ccc(cc1)CO,-6.62
+c1c(c(=O)[nH]c(=O)[nH]1)Br,-18.17
+CCCC,2.1
+CCl,-0.55
+CC(C)CBr,-0.03
+CC(C)SC(C)C,-1.21
+CCCCCCC,2.67
+c1cnc[nH]1,-9.63
+c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl,-3.84
+CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br,-9.73
+C(I)I,-2.49
+CCCN(CCC)C(=O)SCCC,-4.13
+C[N+](=O)[O-],-4.02
+CCOC,-2.1
+COC(CCl)(OC)OC,-4.59
+CC(C)C,2.3
+CC(C)CC(=O)O,-6.09
+CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl,-7.07
+CCCCl,-0.33
+CCCSCCC,-1.28
+CCC[C@H](CC)O,-4.06
+CC#N,-3.88
+CN(CC(F)(F)F)c1ccccc1,-1.92
+[C@@H](C(F)(F)F)(OC(F)F)Cl,0.1
+C=CCCC=C,1.01
+Cc1cccc(c1)C,-0.83
+CC(=O)OC,-3.13
+COC(c1ccccc1)(OC)OC,-4.04
+CCOC(=O)c1ccccc1,-3.64
+CCCS,-1.1
+CCCCCC(=O)C,-3.04
+CC1(Cc2cccc(c2O1)OC(=O)NC)C,-9.61
+c1ccc(cc1)CBr,-2.38
+CCCCCC(=O)OCC,-2.23
+CCCOC,-1.66
+CN1CCOCC1,-6.32
+c1cc(cc(c1)O)C#N,-9.65
+c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl,-4.38
+CCCc1ccccc1,-0.53
+Cn1cnc2c1c(=O)n(c(=O)n2C)C,-12.64
+CNC,-4.29
+C(=C(F)F)(C(F)(F)F)F,2.93
+c1cc(ccc1O)Cl,-7.03
+C1CCNCC1,-5.11
+c1ccc2c(c1)ccc3c2cccc3,-3.88
+CI,-0.89
+COc1c(cc(c(c1O)OC)Cl)Cl,-6.44
+C(=C/Cl)\Cl,-0.78
+CCCCC,2.3
+CCCC#N,-3.64
+[C@@H](C(F)(F)F)(F)Br,0.5
+CC(C)Cc1cnccn1,-5.04
+CC[C@H](C)O[N+](=O)[O-],-1.82
+c1ccc(cc1)c2cc(ccc2Cl)Cl,-2.46
+c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl,-3.48
+CC[C@@H](C)C(C)C,2.52
+C[C@H](CC(C)C)O,-3.73
+C1CCOCC1,-3.12
+C1CC1,0.75
+c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl,-3.17
+C=C(Cl)Cl,0.25
+CC(C)CO,-4.5
+CCCOC(=O)CC,-2.44
+C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,-0.64
+CSc1ccccc1,-2.73
+CCc1ccccc1O,-5.66
+CC(C)(C)Cl,1.09
+CC(=C)C=C,0.68
+Cc1ccc(cc1)C(C)C,-0.68
+Cn1ccnc1,-8.41
+C(CO)O,-9.3
+c1ccc(c(c1)Cl)Cl,-1.36
+c1c(=O)[nH]c(=O)[nH]c1Cl,-15.83
+CCCOC=O,-2.48
+c1ccc2c(c1)Oc3ccc(cc3O2)Cl,-3.1
+CCCCCC(=O)O,-6.21
+CCOC(=O)CCC(=O)OCC,-5.71
+Cc1ccnc(c1)C,-4.86
+C1CCC=CC1,0.14
+CN1CCN(CC1)C,-7.58
+c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl,-3.04
+C1=CC(=O)C=CC1=O,-6.5
+COC(=O)CCl,-4
+CCCC=O,-3.18
+CCc1ccccc1,-0.79
+C(=C(Cl)Cl)Cl,-0.44
+CCN(CC)CC,-3.22
+c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-4.15
+Cc1ccncc1C,-5.22
+c1(=O)[nH]c(=O)[nH]c(=O)[nH]1,-18.06
+c1ccc(cc1)C=O,-4.02
+c1ccnc(c1)Cl,-4.39
+C=CCCl,-0.57
+Cc1ccc(cc1)C(=O)C,-4.7
+C=O,-2.75
+Cc1ccccc1Cl,-1.14
+CC(=O)N1CCCC1,-9.8
+CC(OC)(OC)OC,-4.42
+CCCCc1ccccc1,-0.4
+CN(C)c1ccccc1,-3.45
+CC(C)OC,-2.01
+c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-4.53
+c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl,-2.98
+C(C(Cl)Cl)Cl,-1.99
+CNc1ccccc1,-4.69
+CC(C)OC(=O)C,-2.64
+c1ccccc1,-0.9
+c1cc(c(c(c1)Cl)Cl)Cl,-1.24
+CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,-6.5
+COP(=S)(OC)SCn1c(=O)c2ccccc2nn1,-10.03
+c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl,-4.05
+CC(=C)C(=C)C,0.4
+CCCCC=C,1.58
+S,-0.7
+CCOCC,-1.59
+CCNc1nc(nc(n1)SC)NC(C)C,-7.65
+CCCCOC(=O)c1ccc(cc1)O,-8.72
+CCCCCCOC(=O)C,-2.26
+C1CCC(=O)C1,-4.7
+CCCCC(=O)O,-6.16
+CCBr,-0.74
+Cc1ccc2cc(ccc2c1)C,-2.63
+CCCCCCO,-4.4
+c1ccc(cc1)c2ccccc2Cl,-2.69
+CC1=CCCCC1,0.67
+CCCCCCO[N+](=O)[O-],-1.66
+C(Br)(Br)Br,-2.13
+CCc1ccc(cc1)O,-6.13
+CCCOCCO,-6.4
+c1ccc(cc1)OC=O,-3.82
+c1c(c(=O)[nH]c(=O)[nH]1)I,-18.72
+CCCC(=O)O,-6.35
+COC(C(F)(F)F)(OC)OC,-0.8
+C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O,-20.52
+C(F)(F)(F)Br,1.79
+CCCCO,-4.72
+c1ccc(cc1)F,-0.8
+CCOC(=O)C,-2.94
+CC(C)COC(=O)C(C)C,-1.69
+CC(C)(C)OC,-2.21
+C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-2.55
+CCC(=O)CC,-3.41
+COC(=O)C(F)(F)F,-1.1
+c1ccc2ccccc2c1,-2.4
+c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl,-4.4
+CC(=O)Oc1ccccc1C(=O)O,-9.94
+CC(=O)C(C)(C)C,-3.11
+COS(=O)(=O)C,-4.87
+CCc1ccncc1,-4.73
+CC(C)NC(C)C,-3.22
+c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl,-3.67
+CCCCCCCN,-3.79
+CC1CCCC1,1.59
+CCC,2
+C[C@H]1CCCO1,-3.3
+CNC(=O)Oc1cccc2c1cccc2,-9.45
+c1cc(cc(c1)O)C=O,-9.52
+c1ccc2cc3ccccc3cc2c1,-3.95
+C(Cl)Cl,-1.31
+CC(C)(C)C(=O)OC,-2.4
+C([N+](=O)[O-])(Cl)(Cl)Cl,-1.45
+C1CC[S+2](C1)([O-])[O-],-8.61
+Cc1cccc(c1O)C,-5.26
+Cc1cccc(c1)O,-5.49
+c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N,-9.53
+c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N,-11.85
+CCCCCCCC(=O)C,-2.49
+CCCCN,-4.24
+CCCC(=O)OCC,-2.49
+Cc1ccc(cc1)N,-5.57
+CCCCCCI,0.08
+C(C(F)(Cl)Cl)(F)(F)Cl,1.77
+COP(=O)(OC)OC,-8.7
+c1cc(cc(c1)Cl)Cl,-0.98
+Cc1cc(c2ccccc2c1)C,-2.47
+CCCC(C)C,2.51
+CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl,-5.04
+C(C(F)(F)F)Cl,0.06
+C=C,1.28
+CCCCCI,-0.14
+COC(OC)OC,-4.42
+CCCCCCCCCC,3.16
+C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-],-4.95
+CC=C,1.32
+Cc1c[nH]c2c1cccc2,-5.88
+COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC,-12.74
+C1CCCCC1,1.23
+CC(=CCC/C(=C/CO)/C)C,-4.45
+CC(C)c1ccccc1,-0.3
+CC(C)C(C)C(C)C,2.56
+CC(C)C(=O)C,-3.24
+CCCCNCCCC,-3.24
+CCCCS,-0.99
+c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-3.81
+COc1c(c(c(c(c1Cl)C=O)Cl)OC)O,-8.68
+C1CCC(CC1)N,-4.59
+C(F)(F)Cl,-0.5
+COC(=O)c1ccc(cc1)[N+](=O)[O-],-6.88
+CC(=O)c1cccnc1,-8.26
+CC#C,-0.48
+CCCCCCCCC=O,-2.07
+CCC(=O)O,-6.46
+C(Cl)(Cl)Cl,-1.08
+Cc1cccc(c1C)C,-1.21
+C,2
+c1ccc(cc1)CCl,-1.93
+CC1CCCCC1,1.7
+Cc1cccs1,-1.38
+c1ccncc1,-4.69
+CCCCCl,-0.16
+C[C@H]1CC[C@@H](O1)C,-2.92
+Cc1ccc(c(c1)OC)O,-5.8
+C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-3.44
+Cc1ccccc1,-0.9
+CC(C)COC=O,-2.22
+CCOC(=O)c1ccc(cc1)O,-9.2
+CCOCCOCC,-3.54
+CCCCCOC(=O)CC,-2.11
+CCCc1ccc(cc1)O,-5.21
+CC=C(C)C,1.31
+C(CCl)Cl,-1.79
+CCC(C)(C)CC,2.56
+Cc1cc2ccccc2cc1C,-2.78
+Cc1cccc(n1)C,-4.59
+COC(C(Cl)Cl)(F)F,-1.12
+CCOCCOC(=O)C,-5.31
+COc1cccc(c1)N,-7.29
+c1cc(cnc1)C=O,-7.1
+CCC(C)(C)O,-4.43
+CCc1cccc(c1N(COC)C(=O)CCl)CC,-8.21
+Cn1cccc1,-2.89
+COCOC,-2.93
+CCC(CC)O,-4.35
+CCCCCCCCCC(=O)C,-2.15
+C(CBr)Cl,-1.95
+c1ccc(cc1)I,-1.74
+CC1=CC(=O)CC(C1)(C)C,-5.18
+CCI,-0.74
+CCCc1ccc(c(c1)OC)O,-5.26
+CC(C)Br,-0.48
+Cc1ccc(cc1)Br,-1.39
+c1cc(ccc1C#N)O,-10.17
+CS(=O)(=O)C,-10.08
+CCc1cccc(c1)O,-6.25
+CC1=CC[C@H](C[C@@H]1O)C(=C)C,-4.44
+c1cc(ccc1Br)Br,-2.3
+COc1c(ccc(c1C(=O)O)Cl)Cl,-9.86
+CC/C=C\C,1.31
+CC,1.83
+COc1ccccc1OC,-5.33
+CCSCC,-1.46
+c1cc(cnc1)C#N,-6.75
+c1cc(c(cc1O)Cl)Cl,-7.29
+COc1ccccc1,-2.45
+Cc1ccc(c(c1)O)C,-5.91
+c1cc(ccc1Cl)Cl,-1.01
+C(F)Cl,-0.77
+CCCC=C,1.68
+c1cc(c(c(c1Cl)Cl)Cl)Cl,-1.34
+CCCCCC#C,0.6
+CCCCCCCCC(=O)C,-2.34
+c1ccc(cc1)Cl,-1.12
+CN(C)CCOC(c1ccccc1)c2ccccc2,-9.34
+CCCCC=O,-3.03
+c1ccc(cc1)Oc2ccccc2,-2.87
+C1CCC(=O)CC1,-4.91
+CCCC[N+](=O)[O-],-3.09
+c1cnccc1C=O,-7
+C(CCl)OCCCl,-4.23
+CC[N+](=O)[O-],-3.71
+c1cc(cnc1)Cl,-4.01
+CBr,-0.82
+CO,-5.1
+CCCCCCC=O,-2.67
+c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl,-2.28
+c1ccc(c(c1)N)[N+](=O)[O-],-7.37
+CN1CCCCC1,-3.88
+CCCCCCCC=O,-2.29
+c1ccc(cc1)[N+](=O)[O-],-4.12
+C[C@@H]1CC[C@H](C(=O)C1)C(C)C,-2.53
+C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,-25.47
+CF,-0.22
+CS(=O)C,-9.280000000000001
+c1ccc2c(c1)Oc3ccccc3O2,-3.15
+Cc1ccccc1N,-5.53
+CCCCBr,-0.4
+CCCCCCCCCO,-3.88
+Cc1ccncc1,-4.93
+C(=C(Cl)Cl)(Cl)Cl,0.1
+CC(C)(C)Br,0.84
+C=C(c1ccccc1)c2ccccc2,-2.78
+CCc1ccc(cc1)C,-0.95
+Cc1cccnc1,-4.77
+COCC(OC)(OC)OC,-5.73
+c1ccc-2c(c1)Cc3c2cccc3,-3.35
+CC(=O)N,-9.71
+COS(=O)(=O)OC,-5.1
+C(C(Cl)Cl)(Cl)Cl,-2.37
+COC(=O)C1CCCCC1,-3.3
+CCCCCCBr,0.18
+CCCCCCCBr,0.34
+c1ccc2c(c1)Oc3cccc(c3O2)Cl,-3.52
+COC(CC#N)(OC)OC,-6.4
+CC[C@H](C)Cl,0
+CCCCCCc1ccccc1,-0.04
+COc1cc(c(c(c1O)OC)Cl)C=O,-7.78
+c1cc(cc(c1)C(F)(F)F)C(F)(F)F,1.07
+c1ccc(cc1)Cn2ccnc2,-7.63
+c1ccc2c(c1)cccc2N,-7.28
+CCOC(=O)CC(=O)OCC,-6
+CC(=O)C1CC1,-4.61
+c1cc[nH]c1,-4.78
+c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O,-9.4
+CC1CCC(CC1)C,2.11
+C1CCC(CC1)O,-5.46
+CN(C)CCC=C1c2ccccc2CCc3c1cccc3,-7.43
+c1cc(ccc1O)F,-6.19
+c1ccc(c(c1)N)Cl,-4.91
+Cc1ccc(c(c1)C)C,-0.86
+CCc1ccccc1C,-0.85
+C[C@@H]1CC[C@H](CC1=O)C(=C)C,-3.75
+c1ccc(cc1)c2ccccc2,-2.7
+Cc1cccc(c1C)O,-6.16
+COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-],-7.19
+CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-],-6.74
+CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],-5.66
+CSC,-1.61
+C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O,-10.78
+C1CCC(C1)O,-5.49
+CCCCC(=O)OC,-2.56
+CCCC(=C)C,1.47
+C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O,-8.42
+CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-],-7.98
+C=CCl,-0.59
+Cc1ccc(cc1)C(=O)N(C)C,-9.76
+CCCC(=O)CCC,-2.92
+COC(=O)c1ccccc1,-3.92
+Cc1ccc(cc1)C=O,-4.27
+CCCC(=O)OCCC,-2.28
+C1CNCCN1,-7.4
+CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O,-5.74
+CCOCCO,-6.69
+CCC(C)CC,2.51
+Cc1cnccn1,-5.51
+CCC[N+](=O)[O-],-3.34
+Cc1cc(cc(c1)C)C,-0.9
+c1c(c(=O)[nH]c(=O)[nH]1)F,-16.92
+CCO,-5
+Cc1ccc(c2c1cccc2)C,-2.82
+c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl,-3.37
+c1cc(c(c(c1)Cl)C#N)Cl,-4.71
+CCOC=O,-2.56
+c1c(c(cc(c1Cl)Cl)Cl)Cl,-1.34
+CCOC(OCC)Oc1ccccc1,-5.23
+c1cc(cc(c1)O)[N+](=O)[O-],-9.62
+CCCCCCCCO,-4.09
+CCC=C,1.38
+C(Cl)(Cl)(Cl)Cl,0.08
+c1ccc(cc1)CCO,-6.79
+CN(C)C(=O)Nc1ccccc1,-9.13
+CSSC,-1.83
+C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl,-9.01
+CC(=O)OCC(COC(=O)C)OC(=O)C,-8.84
+COC,-1.91
+CCCCCC,2.48
+C(CBr)Br,-2.33
+C(C(Cl)(Cl)Cl)(Cl)Cl,-1.23
+c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F,-15.46
+Cc1cccc(c1N)C,-5.21
+CCCOC(=O)C,-2.79
+c1ccc2c(c1)cccn2,-5.72
+CCS,-1.14
+CCSSCC,-1.64
+c1ccsc1,-1.4
+CCc1cccc2c1cccc2,-2.4
+CCCC(=O)C,-3.52
+c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl,-4.61
+CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-2.45
+CC(=O)O,-6.69
+CC=O,-3.5
+c1cc(cc(c1)[N+](=O)[O-])N,-8.84
+CCCCC#C,0.29
+COc1ccccc1N,-6.12
+c1ccc(cc1)O,-6.6
+CCC#N,-3.84
+c1ccc2c(c1)cccc2O,-7.67
+CCCCOC(=O)C,-2.64
+CC(C)(/C=N\OC(=O)NC)SC,-9.84
+Cc1ccccc1O,-5.9
+CC(C)C=O,-2.86
+CCC(=O)N,-9.4
+CCCBr,-0.56
+CC(C)Cl,-0.25
+C(CCl)CCl,-1.89
+c1cc(ccc1[N+](=O)[O-])O,-10.64
+C[C@@H](CCl)Cl,-1.27
+c1cc(ccc1N)Cl,-5.9
+c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N,-9.44
+Cc1cccnc1C,-4.82
+c1cnccc1C#N,-6.02
+CCOP(=S)(OCC)SCSCC,-4.37
+CC(=O)C1CCCCC1,-3.9
+Cc1ccccc1C=O,-3.93
+CC(=O)c1ccncc1,-7.62
+c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-3.71
+CC(=O)C,-3.8
+CC(=C)C,1.16
+c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl,-3.61
+CCCCC[N+](=O)[O-],-2.82
+CCC/C=C/C=O,-3.68
+CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-],-11.95
+C1CCOC1,-3.47
+CCCCCCCC,2.88
+CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-3.25
+CC(=CCC[C@](C)(C=C)OC(=O)C)C,-2.49
+C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-],-4.29
+CC(C)OC(C)C,-0.53
+CCCCC(C)C,2.93
+c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O,-5.22
+[C@@H](C(F)(F)F)(Cl)Br,-0.11
+CCCCOCCCC,-0.83
+CCCCCC1CCCC1,2.55
+CC(C)CC(C)C,2.83
+Cc1ccc(nc1)C,-4.72
+C/C=C/C=O,-4.22
+CCC[C@H](C)CC,2.71
+c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl,-1.96
+c1ccc(cc1)O[C@@H](C(F)F)F,-1.29
+COCCOC,-4.84
+CC[C@H](C)c1ccccc1,-0.45
+c1ccc(cc1)CCCO,-6.92
+CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],-6.23
+COc1ccc(cc1)C(=O)OC,-5.33
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,-7.78
+C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O,-10.21
+C1(C(C(C1(F)F)(F)F)(F)F)(F)F,3.43
+CC(C)CCOC(=O)C,-2.21
+CCCCCCCl,0
+CC(C)CC(=O)C,-3.05
+CCCCCC=O,-2.81
+c1cc(cc(c1)Cl)N,-5.82
+C1COCCN1,-7.17
+CCOC(C)OCC,-3.28
+CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-3.51
+CS,-1.2
+C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,-4.23
+CC(=O)c1ccc(cc1)OC,-4.4
+C=CCO,-5.03
+CCSC,-1.5
+CCCCCOC(=O)C,-2.51
+c1c(cc(c(c1Cl)Cl)Cl)Cl,-1.62
+CC(=O)c1ccccc1,-4.58
+CCCl,-0.63
+CCCC1CCCC1,2.13
+c1c(cc(cc1Cl)Cl)Cl,-0.78
+CCCOC(=O)c1ccc(cc1)O,-9.37
+c1cc(cc(c1)Cl)O,-6.62
+CC(C)CCO,-4.42
+CCCCCN,-4.09
+Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl,-11.14
+CC(C)CCC(C)(C)C,2.93
+CCCCOCCO,-6.25
+C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-4.82
+c1ccc(cc1)C(=O)N,-11
+CC(C)[N+](=O)[O-],-3.13
+C(C(CO)O)O,-13.43
+CCCI,-0.53
+COCCN,-6.55
+C(C(Cl)(Cl)Cl)Cl,-1.43
+CCC(=O)OC,-2.93
+C1CCCC1,1.2
+CCc1cccnc1,-4.59
+Cc1cc(cnc1)C,-4.84
+COCCO,-6.619999999999999
+COC=O,-2.78
+c1ccc2cc(ccc2c1)N,-7.47
+Cc1c[nH]cn1,-10.27
+Cc1cccc(c1)[N+](=O)[O-],-3.45
+C(CCCl)CCl,-2.32
+CC(=O)CO[N+](=O)[O-],-5.99
+CC(C)(C)c1ccccc1,-0.44
+CCCCCC(=O)OC,-2.49
+C[C@@H](C(F)(F)F)O,-4.16
+CCCCCBr,-0.1
+CCCCCCC=C,1.92
+CC1=CC(=O)[C@@H](CC1)C(C)C,-4.51
+CC(C)O,-4.74
+CCCCCCN,-3.95
+C(CO[N+](=O)[O-])CO[N+](=O)[O-],-4.8
+Cc1ccc(c(c1)C)O,-6.01
+CCCCCO,-4.57
+CCC[C@@H](C)O,-4.39
+CCCC[C@@H](C)CC,2.97
+C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O,-7
+CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC,-8.15
+Cc1ccc(cc1C)O,-6.5
+Cc1cc(ccc1Cl)O,-6.79
+CCCC/C=C/C,1.68
+CCCOCCC,-1.16
+C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,-3.2
+CCNc1nc(nc(n1)SC)NC(C)(C)C,-6.68
+CC(C)CC(C)(C)C,2.89
+CCCCC(=O)CCCC,-2.64
+CCCCN(CC)C(=O)SCCC,-3.64
+CCCCCC=C,1.66
+CC(C)OC=O,-2.02
+CC(OC(=O)C)OC(=O)C,-4.97
+c1c(c(=O)[nH]c(=O)[nH]1)Cl,-17.74
+CC(=C)c1ccccc1,-1.24
+CCC(C)C,2.38
+CCCCO[N+](=O)[O-],-2.09
+c1ccc(cc1)Br,-1.46
+CC(Cl)(Cl)Cl,-0.19
+CC(=C)[C@H]1CCC(=CC1)C=O,-4.09
+Cc1ccccc1[N+](=O)[O-],-3.58
+CCCCCCCI,0.27
+c1cc2ccc3cccc4c3c2c(c1)cc4,-4.52
+CCCCCCl,-0.1
+CC(C)COC(=O)C,-2.36
+CCC(C)(C)C,2.51
+c1cc(ccc1N)N(=O)=O,-9.82
+COC(=O)CC#N,-6.72
+COc1ccc(cc1)N,-7.48
+CC(C)Cc1ccccc1,0.16
+c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl,-2.16
+CN,-4.55
+c1ccc(c(c1)O)Cl,-4.55
+c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N,-11.53
+C(=C\Cl)\Cl,-1.17
+CCCCC(=O)C,-3.28
+C(CO[N+](=O)[O-])O[N+](=O)[O-],-5.73
+c1ccc(c(c1)O)F,-5.29
+Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C,-9.41
+C=Cc1ccccc1,-1.24
+CCOP(=O)(OCC)OCC,-7.5
+C(C(F)(F)F)O,-4.31
+CCCCOC[C@H](C)O,-5.73
+CCCO,-4.85
+Cc1ccccc1C,-0.9
+CC(C)(C)C,2.51
+CCCC#C,0.01
+c1ccc2c(c1)C(=O)NC2=O,-9.61
+CCCCI,-0.25
+Cc1ccc(cc1)O,-6.13
+CC(C)I,-0.46
+COc1ccccc1O,-5.94
+C1CC=CC1,0.56
+C[C@H](C(F)(F)F)O,-4.2
+CCCN,-4.39
+c1ccc(c(c1)[N+](=O)[O-])O,-4.58
+Cc1cccc2c1cccc2,-2.44
+c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl,-2.33
+CCCCC/C=C/C=O,-3.43
+CCCCCCC#C,0.71
+CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C,-6.48
+CCCCCCCC(=O)OC,-2.04
+C1CCNC1,-5.48
+c1cc(ccc1C=O)O,-8.83
+CCCCCCCCl,0.29
+C1COCCO1,-5.06