Upload esol.csv

esol.csv

@@ -0,0 +1,1129 @@
+SMILES,label
+OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O ,-0.77
+Cc1occc1C(=O)Nc2ccccc2,-3.3
+CC(C)=CCCC(C)=CC(=O),-2.06
+c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,-7.87
+c1ccsc1,-1.33
+c2ccc1scnc1c2 ,-1.5
+Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,-7.32
+CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,-5.03
+ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-6.29
+COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C ,-4.42
+O=C1CCCN1,1.07
+Clc1ccc2ccccc2c1,-4.14
+CCCC=C,-2.68
+CCC1(C(=O)NCNC1=O)c2ccccc2,-2.64
+CCCCCCCCCCCCCC,-7.96
+CC(C)Cl,-1.41
+CCC(C)CO,-0.47
+N#Cc1ccccc1,-1
+CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,-3.64
+CCCCCCCCCC(C)O,-2.94
+Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,-7.43
+O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3,-4.594
+CCOP(=S)(OCC)SCSCC,-4.11
+CCOc1ccc(NC(=O)C)cc1,-2.35
+CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,-5.47
+CCCCCCCO,-1.81
+Cn1c(=O)n(C)c2nc[nH]c2c1=O,-1.39
+CCCCC1(CC)C(=O)NC(=O)NC1=O,-1.661
+ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-6.9
+CCCCCCCC(=O)OC,-3.17
+CCc1ccc(CC)cc1,-3.75
+CCOP(=S)(OCC)SCSC(C)(C)C,-4.755
+COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,-4.805
+ClC(=C)Cl,-1.64
+Cc1cccc2c1Cc3ccccc32,-5.22
+CCCCC=O,-0.85
+N(c1ccccc1)c2ccccc2,-3.504
+CN(C)C(=O)SCCCCOc1ccccc1,-3.927
+CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,-4.15
+CCCCCCCI,-4.81
+c1c(Cl)cccc1c2ccccc2,-4.88
+OCCCC=C,-0.15
+O=C2NC(=O)C1(CCC1)C(=O)N2,-1.655
+CC(C)C1CCC(C)CC1O ,-2.53
+CC(C)OC=O,-0.63
+CCCCCC(C)O,-1.55
+CC(=O)Nc1ccc(Br)cc1,-3.083
+c1ccccc1n2ncc(N)c(Br)c2(=O),-3.127
+COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C ,-4.76
+c2c(C)cc1nc(C)ccc1c2 ,-1.94
+CCCCCCC#C,-3.66
+CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 ,-2.17
+c1ccc2c(c1)ccc3c4ccccc4ccc23,-8.057
+CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O ,-2.523
+Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-8.6
+Cc1ccccc1O,-0.62
+CC(C)CCC(C)(C)C,-5.05
+Cc1ccc(C)c2ccccc12,-4.14
+Cc1cc2c3ccccc3ccc2c4ccccc14,-6.57
+CCCC(=O)C,-0.19
+Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-9.15
+CCCOC(=O)CC,-0.82
+CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO,-3.68
+Nc1ccc(O)cc1,-0.8
+O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,-2.81
+OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O,-5.931
+CCNc1nc(Cl)nc(n1)N(CC)CC,-4.06
+NC(=O)c1cnccn1,-0.667
+CCC(Br)(CC)C(=O)NC(N)=O,-2.68
+Clc1ccccc1c2ccccc2Cl ,-5.27
+O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 ,-3.38
+Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,-5.46
+CC1(C)C2CCC1(C)C(=O)C2,-1.96
+O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1,-2.369
+CCCCC(=O)OCC,-2.25
+CC(C)CCOC(=O)C,-1.92
+O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-5.886
+Clc1cccc(c1)c2cc(Cl)ccc2Cl ,-6.01
+CCCBr,-1.73
+CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,-3.493
+COP(=S)(OC)SCC(=O)N(C)C=O,-1.995
+Cc1ncnc2nccnc12,-0.466
+NC(=S)N,0.32
+Cc1ccc(C)cc1,-2.77
+CCc1ccccc1CC,-3.28
+ClC(Cl)(Cl)C(Cl)(Cl)Cl,-3.67
+CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3,-6.876
+CCCN(=O)=O,-0.8
+CC(C)C1CCC(C)CC1=O,-2.35
+CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 ,-5.36
+O=N(=O)c1c(Cl)c(Cl)ccc1,-3.48
+CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,-3.46
+c1ccc2c(c1)c3cccc4cccc2c34,-6
+CCCOC(C)C,-1.34
+Cc1cc(C)c2ccccc2c1,-4.29
+CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 ,-4.07
+c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1,-5.64
+Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,-7.25
+C1OC1c2ccccc2 ,-1.6
+CC(C)c1ccccc1,-3.27
+CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,-3.45
+c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) ,-5.43
+C1OC(O)C(O)C(O)C1O,0.39
+ClCCl,-0.63
+CCc1cccc2ccccc12,-4.17
+COC=O,0.58
+Oc1ccccc1N(=O)=O,-1.74
+Cc1c[nH]c(=O)[nH]c1=O ,-1.506
+CC(C)C,-2.55
+OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,-1.23
+Oc1c(I)cc(C#N)cc1I,-3.61
+Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,-4.7
+CCCCC,-3.18
+c1ccccc1O,0
+Nc3ccc2cc1ccccc1cc2c3 ,-5.17
+Cn1cnc2n(C)c(=O)[nH]c(=O)c12 ,-2.523
+c1ccc2cnccc2c1,-1.45
+COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,-4.432
+CCCCCCc1ccccc1,-5.21
+Clc1ccccc1c2ccccc2,-4.54
+CCCC(=C)C,-3.03
+CC(C)C(C)C(C)C,-4.8
+Clc1cc(Cl)c(Cl)c(Cl)c1Cl,-5.65
+Oc1cccc(c1)N(=O)=O,-1.01
+CCCCCCCCC=C,-5.51
+CC(=O)OCC(COC(=O)C)OC(=O)C,-0.6
+CCCCc1c(C)nc(nc1O)N(C)C ,-2.24
+CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2,-7.337
+c1ccncc1,0.76
+CCCCCCCBr,-4.43
+Cc1ccncc1C,0.36
+CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO ,-3.43
+CCSCc1ccccc1OC(=O)NC ,-2.09
+CCOC(=O)CC(=O)OCC,-0.82
+CC1=CCC(CC1)C(C)=C,-4.26
+C1Cc2ccccc2C1,-3.04
+CC(C)(C)c1ccc(O)cc1,-2.41
+O=C2NC(=O)C1(CC1)C(=O)N2 ,-1.886
+Clc1cccc(I)c1,-3.55
+Brc1cccc2ccccc12,-4.35
+CC/C=C/C,-2.54
+Cc1cccc(C)n1,0.45
+ClC=C(Cl)Cl,-1.96
+Nc1cccc2ccccc12,-1.92
+Cc1cccc(C)c1,-2.82
+Oc2ncc1nccnc1n2,-1.947
+CO,1.57
+CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,-2.468
+CCC(=O)C,0.52
+Fc1c[nH]c(=O)[nH]c1=O ,-1.077
+Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O ,-1.95
+Oc1cccc(O)c1,0.81
+CCCCCCO,-1.24
+CCCCCCl,-2.73
+C=CC=C,-1.87
+CCCOC(=O)C,-0.72
+Oc2ccc1CCCCc1c2 ,-1.99
+NC(=O)CCl ,-0.02
+COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,-6.62
+Cc1ccc(Cl)cc1,-3.08
+CSc1nnc(c(=O)n1N)C(C)(C)C,-2.253
+Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,-6.01
+CCCCCC=O,-1.3
+CCCCOC(=O)c1ccc(N)cc1,-3.082
+O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,-3.043
+CC(C)=CCC/C(C)=C\CO,-2.46
+Clc1ccc(cc1)c2ccccc2Cl ,-5.28
+O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-6.523
+CCN(=O)=O,-0.22
+CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-6.124
+Clc1ccc(Cl)c(Cl)c1Cl,-4.57
+CCCC(C)(COC(N)=O)COC(N)=O ,-1.807
+CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C ,-4.65
+CI,-1
+CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 ,-1.13
+O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-6.301
+CC1=CC(=O)CC(C)(C)C1 ,-1.06
+O=C1NC(=O)NC(=O)C1(CC)C(C)CC,-2.39
+CCCCC(=O)CCCC,-2.58
+CCC1(CCC(=O)NC1=O)c2ccccc2 ,-2.337
+CCC(C)CC,-3.68
+CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,-8.6
+Cc1ccccc1n3c(C)nc2ccccc2c3=O,-2.925
+ClCC#N,-0.092
+CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,-5.752
+CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C ,-5.66
+c1ccnnc1,1.1
+Clc1cc(Cl)c(Cl)c(Cl)c1,-4.63
+C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21,-7.32
+Nc1ccccc1O,-0.72
+CCCCCCCCC(=O)OCC,-3.8
+COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C ,-1.601
+CNC(=O)Oc1ccccc1OC(C)C,-2.05
+CCC(C)Cl,-1.96
+Oc1ccc2ccccc2c1,-2.28
+CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,-5.696
+CCCCC#C,-2.36
+CCCCCCCC#C,-4.24
+Cc1ccccc1Cl,-3.52
+CC(C)OC(C)C,-1.1
+Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,-3.094
+CNN,1.34
+CC#C,-0.41
+CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,-4.862
+CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C,-3.408
+C=CC=O,0.57
+O=c1[nH]cnc2nc[nH]c12 ,-2.296
+Oc2ccc1ncccc1c2 ,-2.16
+Fc1ccccc1,-1.8
+CCCCl,-1.47
+CCOC(=O)C,-0.04
+CCCC(C)(C)C,-4.36
+Cc1cc(C)c(C)c(C)c1C,-4
+CC12CCC(CC1)C(C)(C)O2 ,-1.64
+CCCCOC(=O)CCCCCCCCC(=O)OCCCC,-3.896
+Clc1ccc(cc1)c2ccc(Cl)cc2 ,-6.56
+Cc1cccnc1C,0.38
+CC(=C)C1CC=C(C)C(=O)C1,-2.06
+CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,-5.736
+COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67,-3.571
+c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,-8.804
+Cc1ccc(cc1N(=O)=O)N(=O)=O,-2.82
+c1c(Br)ccc2ccccc12 ,-4.4
+CNC(=O)Oc1cccc(N=CN(C)C)c1,-2.34
+COc2cnc1ncncc1n2,-1.139
+Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 ,-3.19
+CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,-3.658
+CC(=C)C=C,-2.03
+CC(C)=CCCC(O)(C)C=C,-1.99
+COP(=S)(OC)Oc1ccc(SC)c(C)c1,-4.57
+OC1CCCCC1,-0.44
+O=C1NC(=O)NC(=O)C1(C)CC=C,-1.16
+CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,-4.16
+OCC(O)C(O)C(O)C(O)CO ,0.06
+Cc1ccc(cc1)c2ccccc2,-4.62
+CCNc1nc(Cl)nc(NC(C)C)n1,-3.85
+NC(=S)Nc1ccccc1,-1.77
+CCCC(=O)CCC,-1.3
+CC(=O)C(C)(C)C,-0.72
+Oc1ccc(Cl)cc1,-0.7
+O=C1CCCCC1,-0.6
+Cc1cccc(N)c1,-0.85
+ClC(Cl)(Cl)C#N,-2.168
+CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl,-4.046
+CCCCCCCCC(=O)C,-3.3
+CCN(CC)c1nc(Cl)nc(NC(C)C)n1,-3.785
+CCOC(=O)c1ccc(N)cc1,-2.616
+Clc1ccc(Cl)c(Cl)c1,-3.59
+Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,-4.09
+Oc1ccccc1O,0.62
+CCN2c1ncccc1N(C)C(=O)c3cccnc23 ,-2.62
+CSC,-0.45
+Cc1ccccc1Br,-2.23
+CCOC(=O)N,0.85
+CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O ,-5.35
+CC(C)C(O)C(C)C,-1.22
+c1ccc2ccccc2c1,-3.6
+CCNc1ccccc1,-1.7
+O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,-4.097
+Cc1c2ccccc2c(C)c3ccc4ccccc4c13,-7.02
+CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,-6.34
+COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,-6.89
+Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F ,-7.28
+O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.678
+CN(C)C(=O)Nc1ccc(Cl)cc1,-2.89
+OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,-3.37
+CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O ,-4.13
+CCCCBr,-2.37
+Brc1cc(Br)c(Br)cc1Br,-6.98
+CC(C)CC(=O)C,-0.74
+CCSC(=O)N(CC)C1CCCCC1 ,-3.4
+COc1ccc(Cl)cc1,-2.78
+CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.402
+CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,-2.016
+COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,-4.04
+Ic1cccc2ccccc12,-4.55
+OCC(O)C(O)C(O)C(O)CO,1.09
+CCS,-0.6
+ClCC(Cl)Cl,-1.48
+CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,-2.09
+NC(=O)c1ccccc1O,-1.82
+Cc1ccccc1N(=O)=O,-2.33
+O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C,-2.766
+CCc1ccccc1C,-3.21
+CCCCCCCCl,-4
+O=C1NC(=O)NC(=O)C1(CC)CC,-2.4
+C(Cc1ccccc1)c2ccccc2,-4.62
+ClC(Cl)C(Cl)Cl,-1.74
+CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 ,-5.153
+Cc1ccc2c(ccc3ccccc32)c1,-5.84
+CCCCOC(=O)c1ccccc1C(=O)OCCCC ,-4.4
+COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl ,-4.02
+CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl,0.523
+CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,-5.282
+CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,-4.576
+COc1ccc(cc1)N(=O)=O,-2.41
+CCCCCCCl,-3.12
+Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-9.16
+OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,-0.41
+CCCCCCCCCCCCCCCCCCCCCCCCCC,-8.334
+CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,-3.324
+CC(Cl)Cl,-1.29
+Nc1ccc(cc1)S(N)(=O)=O,-1.34
+CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,-6.49
+ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,-4.64
+CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,-4.194
+Clc1cccc(Cl)c1Cl,-4
+ClC(Cl)(Cl)Cl,-2.31
+O=N(=O)c1cc(Cl)c(Cl)cc1,-3.2
+OC1CCCCCCC1,-1.29
+CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,-3.999
+CCOc1ccc(NC(N)=O)cc1,-2.17
+C/C1CCC(\C)CC1,-4.47
+c1cnc2c(c1)ccc3ncccc23,-2.68
+COC(C)(C)C,-0.24
+COc1ccc(C=CC)cc1,-3.13
+CCCCCCCCCCCCCCCCO,-7
+O=c1cc[nH]c(=O)[nH]1 ,-1.488
+Nc1ncnc2nc[nH]c12 ,-2.12
+Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,-7.21
+COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,-2.596
+c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,-8.23
+O=C(Nc1ccccc1)Nc2ccccc2,-3.15
+CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,-2.322
+Clc1ccc(cc1)c2cccc(Cl)c2Cl ,-6.29
+CC(C)c1ccc(NC(=O)N(C)C)cc1,-3.536
+CCN(CC)C(=O)CSc1ccc(Cl)nn1,-1.716
+CCC(C)(C)CO,-1.04
+CCCOC(=O)CCC,-1.75
+Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,-3.22
+CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,-4.2
+C1CCCCCC1,-3.51
+CCCOC=O,-0.49
+CC(C)c1ccccc1C,-3.76
+Nc1cccc(Cl)c1,-1.37
+CC(C)CC(C)C,-4.26
+o1c2ccccc2c3ccccc13,-4.6
+CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,-3.42
+CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,-3.43
+c3ccc2nc1ccccc1cc2c3,-3.67
+CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,-3.11
+OCC1OC(O)C(O)C(O)C1O,0.74
+Cc1cccc(O)c1,-0.68
+CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,-3.586
+CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 ,-6.005
+O=N(=O)c1ccc(cc1)N(=O)=O,-3.39
+CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,-2.696
+CCCCCCCCCC(=O)OCC,-4.1
+CN(C)C(=O)Nc1ccccc1,-1.6
+CCCOCC,-0.66
+CC(C)O,0.43
+Cc1ccc2ccccc2c1,-3.77
+ClC(Br)Br,-1.9
+CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,-4.43
+CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,-3.37
+ClCc1ccccc1,-2.39
+C/C=C/C=O,0.32
+CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,-3.924
+Cc1c2ccccc2c(C)c3ccccc13,-6.57
+CCCCCC(=O)OC,-1.87
+CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,-4.328
+CC(=O)Nc1ccc(F)cc1,-1.78
+CCc1cccc(CC)c1N(COC)C(=O)CCl ,-3.26
+C1CCC=CC1,-2.59
+CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,-3.09
+c1cncnc1,1.1
+Clc1ccc(cc1)N(=O)=O,-2.92
+CCC(=O)OC,-0.14
+Clc1ccccc1N(=O)=O,-2.55
+CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-4.77
+CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,-1.877
+O=N(=O)c1ccccc1,-1.8
+Ic1ccccc1,-3.01
+CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,-3.78
+COc1ccccc1OCC(O)COC(N)=O,-0.985
+CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC ,-4.19
+Oc1cccc(Cl)c1Cl,-1.3
+CCCC(=O)OC,-1.92
+CCC(=O)Nc1ccc(Cl)c(Cl)c1,-3
+Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,-2.404
+CCCCCC(=O)OCC,-2.35
+OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,-1.84
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+COc1nc(NC(C)C)nc(NC(C)C)n1,-2.478
+CCCCCCC=C,-4.44
+Cc1ccc(N)cc1,-1.21
+Nc1nccs1 ,-0.36
+c1ccccc1(OC(=O)NC),-1.803
+CCCC(O)CC,-0.8
+c3ccc2c(O)c1ccccc1cc2c3 ,-4.73
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+Cc1cccc(C)c1C,-3.2
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+CCCCCCCC(C)O,-2.74
+CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,-3.35
+CCCC(=O)CC,-0.83
+Oc1c(Br)cc(C#N)cc1Br ,-3.33
+Clc1ccc(cc1Cl)c2ccccc2 ,-6.39
+CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,-4.873
+Oc1cccc2ncccc12 ,-2.54
+CC1=C(SCCO1)C(=O)Nc2ccccc2,-3.14
+CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,-3.81
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+ClCBr,-0.89
+CCC1(CC)C(=O)NC(=O)N(C)C1=O ,-2.23
+CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-4.63
+NC(=O)NCc1ccccc1 ,-0.95
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+OC1CCCCCC1,-0.88
+CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl ,-2.154
+CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,-3.36
+CC(=O)Nc1nnc(s1)S(N)(=O)=O ,-2.36
+Oc1ccc(cc1)N(=O)=O,-0.74
+ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,-6.307
+C1CCOC1,0.49
+Nc1ccccc1N(=O)=O,-1.96
+Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,-7.28
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+CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,-4.42
+CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,-4.411
+ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,-5.4
+c1(Br)c(Br)cc(Br)cc1,-4.5
+OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,-3.952
+O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,-2.356
+c1(O)c(C)ccc(C(C)C)c1,-2.08
+C1SC(=S)NC1(=O),-1.77
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+ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,-5.259
+CCN(CC)C(=S)SSC(=S)N(CC)CC,-4.86
+C1CCCCC1,-3.1
+ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,-7.278
+CN(C)C=Nc1ccc(Cl)cc1C,-2.86
+CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,-5.24
+CCCCCCCCO,-2.39
+CCSCC,-1.34
+ClCCCl,-1.06
+CCC(C)(C)Cl,-2.51
+ClCCBr,-1.32
+Nc1ccc(cc1)N(=O)=O,-2.37
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+CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,-2.86
+Clc1ccccc1,-2.38
+CCCCCCCC=C,-5.05
+Brc1ccc(I)cc1,-4.56
+CCC(C)(O)CC,-0.36
+CCCCCc1ccccc1,-4.64
+NC(=O)NC1NC(=O)NC1=O ,-1.6
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+CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-5.184
+Clc1cccc2ccccc12,-3.93
+CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,-4.749
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+CCCCCO,-0.6
+CCN(CC)c1ccccc1,-3.03
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+ClCCC#N ,-0.29
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+Nc1nc[nH]n1,0.522
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+Nc2cccc3nc1ccccc1cc23 ,-4.22
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+COc1ncnc2nccnc12 ,-1.11
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+O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.47
+CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,-1.981
+Cc1c[nH]c2ccccc12 ,-2.42
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+CC#N,0.26
+CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,-4.7
+CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C ,-3.59
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+CCCCO,0
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+Clc1cc(Cl)cc(Cl)c1,-4.48
+O=Cc1ccco1,-0.1
+CC(C)CCO,-0.51
+O=Cc2ccc1OCOc1c2 ,-1.63
+CC(=C)C,-2.33
+O=Cc1ccccc1,-1.19
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+CCCCCCCC(=O)OCC,-3.39
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+CCOCCOCC,-0.77
+Clc1cc(Cl)c(Cl)cc1Cl,-5.56
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+CCCCCC=C,-3.73
+CCCCc1c(C)nc(NCC)[nH]c1=O,-3.028
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+BrC(Cl)Cl,-1.54
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+Oc1ccc(C=O)cc1,-0.96
+CBr,-0.79
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+CCc1ccc2ccccc2c1,-4.29
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+CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,-4.16
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+C1CCCC1,-2.64
+Cc1ccccc1N,-2.21
+c1(OC)ccc(CC=C)cc1,-2.92
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+Clc1ccccc1Cl,-3.05
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+CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,-3.57
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+CCCC(=O)OCC,-1.36
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+Cc1ccnc(C)c1,0.38
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+BrCBr,-1.17
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+O=N(=O)OCC(CON(=O)=O)ON(=O)=O ,-2.22
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+Nc3cc2c1ccccc1ccc2c4ccccc34 ,-6.2
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+CCC#CCC,-1.99
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+Oc1cccc2cccnc12 ,-2.42
+C1CCc2ccccc2C1,-4.37
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+COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,-5.72
+Cc1cc(=O)[nH]c(=S)[nH]1,-2.436
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+c1cc2ccc3cccc4ccc(c1)c2c34,-6.176
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+FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,-4.047
+c1ccc2ncccc2c1,-1.3
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+OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,-1.8
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+O=C1NC(=O)C(=O)C(=O)N1 ,-1.25
+ClCCCCl,-1.62
+Fc1cccc(Br)c1,-2.67
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+CCC#N,0.28
+ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl ,-6.51
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+CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,-4.8
+c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,-9.018
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+OCC(O)CO,1.12
+COc1ccccc1O ,-1.96
+CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl ,-5.67
+Cc1c2ccccc2cc3ccccc13,-5.89
+Cc1cc(=O)n(c2ccccc2)n1C,0.715
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+CC(C)c1ccc(C)cc1,-3.77
+Oc1c(Cl)cccc1Cl,-1.79
+OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,0.79
+OC1C(O)C(O)C(O)C(O)C1O,0.35
+Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O,-0.17
+OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,-2.111
+CCC(O)(CC)CC,-0.85
+CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,-5.41
+Brc1ccccc1Br,-3.5
+Oc1c(Cl)cc(Cl)cc1Cl,-2.34
+CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,-5.16
+C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,-4.799
+CC(C)C(=O)C(C)C,-1.3
+O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C,-2.593
+c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),-2.943
+Cn1cnc2n(C)c(=O)n(C)c(=O)c12,-0.876
+CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45,-4.173
+Cc1ccc(O)cc1C,-1.38
+O(c1ccccc1)c2ccccc2,-3.96
+Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl ,-8.56
+NC(=O)c1cccnc1 ,0.61
+Sc1ccccc1,-2.12
+CNC(=O)Oc1cc(C)cc(C)c1,-2.581
+ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-6.86
+CSSC,-1.44
+NC(=O)c1ccccc1,-0.96
+Clc1ccccc1Br,-3.19
+COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,-0.742
+CCCCC(O)CC,-1.47
+CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 ,-4.554
+Oc1cc(Cl)cc(Cl)c1,-1.34
+Cc1cccc2c1ccc3ccccc32,-5.85
+CCCCC(CC)CO,-2.11
+CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,-4.286
+Cc1ccccc1,-2.21
+Clc1cccc(n1)C(Cl)(Cl)Cl,-3.76
+C1CCC=CCC1,-3.18
+CN(C)C(=S)SSC(=S)N(C)C ,-3.9
+COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,-3.246
+CCCCCCCCCCO,-3.63
+CCC(C)(C)CC,-4.23
+CNC(=O)C(C)SCCSP(=O)(OC)(OC),1.144
+Oc1cc(Cl)c(Cl)c(Cl)c1Cl,-3.15
+CCCC=O,-0.01
+CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O ,-4.9
+CCCC,-2.57
+COc1ccccc1O,-1.96
+CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14,-4.099
+ClC(Cl)C(Cl)(Cl)Cl,-2.6
+CCOC(=O)c1ccccc1C(=O)OCC,-2.35
+CC(C)CO,0.1
+CC(C)Cc1ccccc1,-4.12
+ICI,-2.34
+CCCC(O)CCC,-1.4
+CCCCCOC(=O)C,-1.89
+Oc1c(Cl)c(Cl)cc(Cl)c1Cl,-3.37
+CCCc1ccccc1,-3.37
+FC(F)(Cl)C(F)(F)Cl,-2.74
+CC=CC=O,0.32
+CN(C)C(=O)N(C)C ,0.94
+Cc1cc(C)c(C)cc1C,-4.59
+CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,-4.8
+CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O,-3.35
+c1ccccc1NC(=O)c2c(O)cccc2,-3.59
+CCN(CC)C(=S)SCC(Cl)=C,-3.39
+ClCC,-1.06
+CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,-3.24
+O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,-3.46
+CC/C=C\C,-2.54
+CNC(=O)ON=C(CSC)C(C)(C)C ,-1.62
+O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,-2.982
+c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1,-4.24
+Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,-3.62
+O=C(c1ccccc1)c2ccccc2,-3.12
+CCCCCCCCCCCCCCCCCCCC,-8.172
+N(Nc1ccccc1)c2ccccc2 ,-2.92
+CCC(CC)CO,-1.17
+Oc1ccncc1,1.02
+Cl\C=C/Cl,-1.3
+CC1CCCC1,-3.3
+CC(C)CC(C)O,-0.8
+O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 ,-3.928
+CC(C)(C)CO,-0.4
+CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,-3.61
+Cc1cc(no1)C(=O)NNCc2ccccc2,-2.461
+CC=C,-1.08
+Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,-3.953
+CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,-4.632
+O=C1c2ccccc2C(=O)c3ccccc13,-5.19
+CCCCCCC(C)O,-2.09
+CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,-2.281
+CCCCc1ccccc1,-4.06
+O=C1NC(=O)C(=O)N1 ,-0.4
+COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,-6.237
+NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,-3.451
+CC(C)COC(=O)C,-1.21
+CC(C)C(C)(C)C,-4.36
+Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl ,-7.66
+N#Cc1ccccc1C#N,-2.38
+Cc1cccc(c1)N(=O)=O,-2.44
+FC(F)(F)C(Cl)Br ,-1.71
+CNC(=O)ON=C(SC)C(=O)N(C)C,0.106
+CCSCCSP(=S)(OC)OC,-3.091
+CCC(C)C,-3.18
+COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,-4.522