train_regression.csv

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CCCN(CCC)CCc1cccc2c1CC(=O)N2,0.2
CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,0.07
CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21,0.3
CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21,0.25
CCCN1CCOC2c3cc(O)ccc3CCC21,0.26
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CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0.3
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CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O,0.12
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CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12,-1.3
CCCc1nnnn1-c1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1,-0.17
CCCn1c(=O)c2[nH]c(C3CCC(=O)C3)nc2n(CCC)c1=O,-1.4
CCCn1c(=O)c2[nH]c([C@H]3CCC(=O)C3)nc2n(CCC)c1=O,-1.4
CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1,0.88
CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,0.88
CCN(CC)CCC1(c2ccccc2)CCC(=O)NC1=O,1.04
CCN(CC)CCCC(=O)c1cc(Cl)c(N)cc1OC,0.09
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0.9
CCN(CC)CCNC(=O)c1ccc(N)c(Cl)c1,0.14
CCN(CC)CCOC(=O)c1ccc(N)cc1,0.05
CCN(CC)Cc1ccc2c(c1)CCC(N1CCN(CCc3ccc(F)cc3)CC1=O)C2,0.48
CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,-1.11
CCN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O,-0.43
CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O,-0.01
CCNC(=O)C(C(N)=O)c1ccccc1,-0.19
CCNc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,-1.52
CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1,-0.01
CCOC(=O)C1(c2ccccc2)CCN(C)CC1,0.85
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CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](NCOC)[C@@H](N)C1,-1.0
CCOC(=O)Cc1cc2c(c(N)n1)N=C(c1ccccc1)C(C)N2,0.27
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,-0.3
CCOC(=O)N1CSCC1C(=O)O,-1.72
CCOC(=O)NNc1ccc(N(CC(C)O)C(C)C)nn1,-1.0
CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccc(OC)cc1)CN2,0.36
CCOC(=O)ON1C(=O)CCC1=O,1.06
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,-0.3
CCOC(=O)c1ncn2c1CN(CCF)C(=O)c1cc(F)ccc1-2,-0.14
CCOC(C)(C)C,0.22
CCOC(C)=O,0.0
CCOCC,-0.002
CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,-0.45
CCOc1cc(OCCCCOc2ccc(C(=O)CC(C)C)c(O)c2)ccc1CCC(=O)O,0.08
CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1,0.18
CCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12,-1.39
CCOc1ccccc1C(N)=O,-0.05
CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2,-1.15
CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CSc6nncn6C)(c6ccc(Cl)cc6)O5)cc4)CC3)cc2)c1=O,-0.7
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,-0.42
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,-0.29
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N3CCOCC3)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O,0.56
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,-0.07
CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0.85
CC[C@H](C)[C@H]1O[C@@]2(CC[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)C=CC=C3COC4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,0.4
CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,0.3
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,-0.07
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,-1.03
CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)CC3(O)CC,-0.32
CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl,0.51
CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C,0.33
CCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1,-0.47
CCc1ccc(-n2cnc3c(sc4nccc(N(C)CCc5ccccn5)c43)c2=O)cc1,-0.8
CCc1ccc(C(=O)C(C)CN2CCCC2)cc1,1.08
CCc1ccccc1,0.21333333333333335
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,0.65
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,0.49
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,-0.16
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,-1.1
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,-0.66
CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4sc(C)nc4C)o3)cnc21,0.98
CCn1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)n1,-0.8
CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1,-0.51
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1,1.06
CN(C)C(=O)C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,-0.25
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,0.77
CN(C)C(=O)Cn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O,-1.0
CN(C)C1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)CC1,-0.11
CN(C)CC/C=C1\c2ccccc2COc2ccccc21,1.0
CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,1.06
CN(C)CCC=C1c2ccccc2CCc2ccccc21,0.9
CN(C)CCC=C1c2ccccc2COc2ccccc21,1.0
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0.99
CN(C)CCCN1c2ccccc2CCC2CCCCCC21,0.83
CN(C)CCCN1c2ccccc2Cc2ccccc21,0.83
CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,1.44
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,1.06
CN(C)CCCN1c2ccccc2Sc2ccccc21,1.23
CN(C)CCCOc1ccc(CN(C)CCCNC(=O)c2ccc(Cl)c(Cl)c2)cc1,0.24
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,-0.37
CN(C)CCOC(C)(c1ccccc1)c1ccccn1,0.64
CN(C)CCOC(c1ccccc1)c1ccccc1,1.3
CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1,0.64
CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,-1.01
CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,-1.04
CN(C)Cc1ccc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)o1,-0.27
CN(C)Cc1ccc(-c2cccc(Nc3[nH]ccc3[N+](=O)[O-])c2)o1,-0.27
CN(C)Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1,0.88
CN(C)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1,0.77
CN(C)Cc1ccc(CSCCNC2N=CC=C2[N+](=O)[O-])o1,-1.12
CN(C)Cc1ccc(CSCCNc2[nH]cc(Cc3ccccc3)c2[N+](=O)[O-])o1,-0.73
CN(C)Cc1ccc(CSCCNc2[nH]ccc2Cc2ccccc2)o1,-0.73
CN(C)Cc1ccc(CSCCNc2[nH]ccc2[N+](=O)[O-])o1,-1.12
CN(C)Cc1ccc(CSCCNc2cc(Cc3ccccc3)c[nH]2)o1,-0.73
CN(C)Cc1ccc(SCCNc2[nH]cc(Cc3ccccc3)c2[N+](=O)[O-])o1,-0.73
CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N,0.2
CN(C)Cc1ccccc1Sc1ccc(F)cc1N,0.2
CN(C)Cc1ccnc(-c2cccc(NC3N=CC=C3[N+](=O)[O-])c2)c1,-0.28
CN(C)Cc1ccnc(-c2cccc(NC3NC=CC3[N+](=O)[O-])c2)c1,-0.28
CN(C)S(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,-0.37
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,-0.52
CN(C)c1ccnc2sc3c(=O)n(C4CCCCCC4)cnc3c12,0.43
CN(C)c1ccnc2sc3c(=O)n(N4CCCCCC4)cnc3c12,0.43
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,0.1
CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnccc1-c1ccccc1Cl,0.89
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,-1.52
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,-1.5
CN(Cc1nc2ccccc2n1C)S(=O)(=O)c1ccc(F)cc1,1.0
CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)c(F)c2)CC1,0.59
CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1,0.59
CN/C(=C/[N+](=O)[O-])NCCSc1ccc(CN(C)C)o1,-1.23
CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,-1.23
CN/C(=N\C[N+](=O)[O-])NCCSCc1coc(CN(C)C)c1,-1.23
CN1C(=O)C2C(N=CN2C)N(C)C1=O,-0.06
CN1C(=O)C2N=CN=C2N(C)C1=O,-0.29
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,0.3
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,0.5
CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,0.1
CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,0.1
CN1C(=O)NC2=NCN(C)C2C1=O,0.06
CN1C(=O)NC2N=CN(C)C2C1=O,0.06
CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21,1.2
CN1C2=C3N=c4ccccc4=C3CCN2C(=O)c2ccccc21,0.11
CN1C2CC(OC(=O)[C@@H](CO)c3ccccc3)CC1C1OC12,0.23
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,-0.06
CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl,1.26
CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,-0.69
CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,-1.0
CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2C3=CC=CC4NC=CC(=C34)CC21,-1.1
CN1CC(C)(C2=CCCCC2)C(=O)NC1=O,0.1
CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,1.03
CN1CCC(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CC1,0.06
CN1CCC2(O)c3ccccc3Oc3ccc(Cl)cc3C2C1,1.03
CN1CCC23CCCCC2C1Cc1ccc(O)cc13,0.0
CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,-0.2
CN1CCC2c3cc(Cl)ccc3Oc3ccccc3C2C1,1.06
CN1CCCC12CCN(Cc1ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc1)CC2,-0.03
CN1CCCC1c1cccnc1,0.24
CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21,0.2
CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1,0.43
CN1CCC[C@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,-0.52
CN1CCC[C@H]1c1cccnc1,0.4
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,0.8
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,1.4
CN1CCN(CCCN2c3ccccc3Sc3cccc(C(F)(F)F)c32)CC1,1.44
CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)CC1,0.56
CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1,-0.8
CN1CCN(c2ccc(/C=C3/SC(Nc4ccc(Oc5ccccc5)cc4)=NC3=O)cc2)CC1,0.92
CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12,1.0
CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,0.0
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0.35
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,-0.3
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,-2.09
CN1CC[C@]23c4c5ccc(OC6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,-2.15
CN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O,-0.55
CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(I)s3)CC2)C1=O,-0.25
CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3csc(I)c3)CC2)C1=O,-0.25
CN1Cc2c(-c3noc(C(C)(C)O)n3)ncn2-c2cccc(Cl)c2C1=O,-1.34
CN1Cc2c(-c3noc(C(C)(CO)CO)n3)ncn2-c2cccc(Cl)c2C1=O,-1.82
CN1Cc2c(-c3noc(C(C)(O)CO)n3)ncn2-c2cccc(Cl)c2C1=O,-1.82
CN1Cc2c(-c3noc([C@](C)(O)CO)n3)ncn2-c2cccc(Cl)c2C1=O,-1.82
CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1,0.92
CN1[C@H]2CC[C@H]1[C@@H](CC(=O)O)[C@@H](OC(=O)c1ccccc1)C2,-1.35
CN=C(C[N+](=O)[O-])NCCCSc1ccc(CN(C)C)o1,-1.23
CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,-1.23
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,0.08
CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C,0.08
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)NC(C)(C)C1,-0.24
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)=O)CC1,-0.79
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)C)CC1,0.08
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1,0.37
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCNCC1,-0.67
CNC(C)CC1CCCCC1,1.08
CNC(C)Cc1ccccc1,0.9083333316666667
CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,1.6
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0.72
CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21,0.22
CNCCCC12CCC(c3ccccc31)c1ccccc12,1.3
CNCCCN1c2ccccc2CCc2cc(O)ccc21,0.53
CNCCCN1c2ccccc2CCc2ccccc21,1.2
CNCCCN1c2ccccc2Sc2ccc(Cl)cc21,1.4
CNCCCN1c2ccccc2Sc2cccc(Cl)c21,1.37
CNCCCN1c2ccccc2Sc2ccccc21,0.6
CNCCc1ccccn1,-0.33999999999999997
CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1,0.15
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,-0.46
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,-0.4
CN[C@@H](C)Cc1ccccc1,0.96
CN[C@H](C)CC1CCCCC1,1.08
CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O,-1.48
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,1.6
COC(=O)C(c1ccccc1)C1CCCCN1,0.88
COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1C,-0.95
COC(=O)C1C(=O)C=C(Nc2cccc(OC(F)(F)F)c2)CC1C,-0.17
COC(=O)C1C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)CC1C,-1.0
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,0.6
COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cc2)C[C@@H]1C,0.0
COC(=O)[C@@H]1C(=O)C=C(Nc2cccc(OC(F)(F)F)c2)C[C@H]1C,-0.17
COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C,0.6
COC(C)(C)C,0.36000000000000004
COC(C)=O,-0.13
COC(F)(F)C(Cl)Cl,0.17333333333333334
COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21,-2.52
COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,-1.89
COC1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)/C=C(/C)C1OC(N)=O)C2=O,-0.09
COCCCC/C(=N/OCCN)c1ccc(C(F)(F)F)cc1,0.79
COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,0.79
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,0.79
COCCN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1,1.38
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,0.08
COCCc1ccc(OCC(O)CNC(C)C)cc1,1.15
COCCn1c(C)nc(N2CCC(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1=O,0.2
COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1,1.06
CO[C@@H]1CN(CC2Cc3ccc(C#N)cc3C2)CCC1n1c(C(C)(C)O)nc2cc(C)ccc21,-0.05
CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,-1.89
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C/C(C)=C\C=C\[C@@H](C)C(O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C,-1.52
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,-0.09
CO[C@H]1CN(CC2Cc3ccc(NC(=O)C(C)C)cc3C2)CCC1n1c(C)nc2cc(C)ccc21,-1.22
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C,-0.27
COc1cc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC,-0.52
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,-2.0
COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC,-0.22
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCNC[C@@H]1OC,-0.22
COc1cc(N)cn[n+]1-c1ccccc1,-1.0
COc1cc(Nc2nn3c(NC(CO)C(C)C)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1,-0.39
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,-1.5
COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1,1.11
COc1cc2c(c(CNC3CCCNC3c3ccccc3)c1)OCC2,0.39
COc1cc2c(c(CN[C@H]3CCCN[C@@H]3c3ccccc3)c1)OCC2,0.39
COc1cc2c(cc1CNC1C3CCN(C3)C1C(c1ccccc1)c1ccccc1)N(S(C)(=O)=O)CC2,-1.0
COc1cc2c(cc1CNC1CCCNC1c1ccccc1)N(S(C)(=O)=O)C(C)C2,-0.42
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,0.89
COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2,-0.07
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(C)c2cc1OC,-0.66
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,-0.9
COc1cc2oc(C)nc2cc1CNC1CCCNC1c1ccccc1,0.49
COc1cc2sc(-c3ccccc3)nc2cc1CNC1CCCNC1c1ccccc1,1.26
COc1cc2sc(C(C)(C)C)nc2cc1CNC1CCCNC1c1ccccc1,0.85
COc1cc2sc(C)nc2cc1CNC1CCCNC1c1ccccc1,0.48
COc1ccc(-c2cc(NCCO)c3ccccc3n2)cc1,0.9
COc1ccc(-c2nc(-c3cccc(CN(C)C)c3)n(C)n2)cc1,1.26
COc1ccc(-c2nc(-c3cccc(CN(C)C)c3)n(CCO)n2)cc1,0.71
COc1ccc(-n2c(=O)c(CCC(=O)NCCc3ccccc3F)nc3ccccc32)cc1,-0.1
COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1,0.24
COc1ccc(C(C)(C)C)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,0.46
COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1,0.98
COc1ccc(C(C)(C)O)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,-0.89
COc1ccc(C(C)C)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,0.48
COc1ccc(C(C)C)cc1CNC1CCCNC1c1ccccc1,0.92
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,0.62
COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,0.61
COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,0.3
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,-0.7
COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,-0.7
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,1.1
COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,-0.64
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0.5
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,-0.9
COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,1.04
COc1ccc(N(c2nc(C)c(C)s2)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1,-0.37
COc1ccc(N2CCCC2=O)cc1CNC1CCCNC1c1ccccc1,-0.22
COc1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)cc1,-0.45
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,-0.85
COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1,-1.3
COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@@H]1c1ccccc1,1.11
COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,1.11
COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1,-0.52
COc1ccc(S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1,-0.15
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,0.3
COc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1,0.57
COc1ccc2c(c1)C(CC(=O)O)C(C)N2C(=O)c1ccc(Cl)cc1,-1.26
COc1ccc2c(c1)[C@@H](CC(=O)O)[C@H](C)N2C(=O)c1ccc(Cl)cc1,-1.26
COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3,0.22
COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,0.02
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,-1.3
COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,0.6
COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,0.32
COc1ccc2c3c1O[C@@H]1C(O)CC[C@@]4(O)C(C2)NCC[C@]314,-0.6
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314,0.11
COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,0.32
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCNC2,0.18
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4C(C2)N(C)CCC341,0.55
COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)C(C2)N(C)CC[C@]314,-0.6
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,0.1
COc1cccc(CC2CCN(C3CCC(OC)(c4ccc5c(c4)OCO5)CC3)CC2)c1,0.74
COc1cccc(CN)c1O,0.56
COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,0.7
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1,-0.83
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,-0.83
COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,0.37
COc1ccccc1CNC1CCCNC1c1ccccc1,0.87
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1,0.78
COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1,0.09
COc1cnc(-c2ccccn2)nc1NCc1ccc(F)cc1F,-0.27
COn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,-0.92
CS(=O)(=O)N(CCO)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12,-2.15
CS(=O)(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,1.0
CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,-0.81
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,1.01
CSC(=N)N,-0.6
CSc1ccc2c(c1)N(CCC1CCCCN1)c1ccccc1S2,0.8
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,0.2
CSc1ccc2c(c1)N(CCC1CCCNC1)c1ccccc1S2,0.75
CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2,0.24
CSc1nn2c(N3CCNCC3)c3c(nc2c1S(=O)(=O)c1ccccc1)CCC3,-1.0
C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1,1.0
C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F,1.04
C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1,-0.6
C[C@@H]1CN(c2ccc(F)nc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21,-0.34
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,-0.2733333333333334
C[C@@](O)(C(=O)N1CCN(c2cc([N+](=O)[O-])ccn2)CC1)C(F)(F)F,-0.12
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1,0.9
C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,1.04
C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1,0.01
C[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)cc(N2CCOCC2)n1,-0.2
C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12,0.9
C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1,1.26
C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34,1.01
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](F)[C@@H]2O,-0.3
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,-0.5
C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,1.11
C[n+]1c2n(c(=O)c3ccccc31)CCC1c3ccccc3NC21,0.11
Cc1c(C(=O)N2CCC(N3CCC(F)(F)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,1.7
Cc1c(CCOC(=O)c2cc(=O)c3c(Cl)cc(Cl)cc3[nH]2)sc[n+]1C,-0.78
Cc1c(F)c(=O)n(-c2ccccc2)n1C,-0.05
Cc1c(I)c(=O)n(-c2ccccc2)n1C,-0.1
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,0.0
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C,-0.93
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@@H](O)CN1CC2CCCCC2C[C@H]1C(=O)CNC(C)(C)C,-0.93
Cc1cc(-c2cc(N)n3nc(-c4ccccn4)nc3c2)ccn1,-0.1
Cc1cc(-c2ccccc2)nnc1N1CCN(c2ncccn2)CC1,0.18
Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,0.3
Cc1cc(=O)n(-c2ccc(F)cc2)n1C,-0.05
Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1,0.92
Cc1cc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl,1.3
Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,0.8
Cc1cc2ccccc2n1CCNC(=O)/C=C/c1ccc(OCCO)c(OCCO)c1,-1.0
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,-1.0
Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1,0.77
Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,-1.14
Cc1ccc(C)c(C)c1,0.16
Cc1ccc(C)cc1,0.38500000166666665
Cc1ccc(Cc2cnc(NCCCCc3ncc(Br)cc3C)[nH]c2=O)cn1,-1.9
Cc1ccc(Cc2cnc(NCCSCc3ccc(CN(C)C)o3)[nH]c2=O)cn1,-1.1
Cc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1,0.36
Cc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@H](CC(C)C)NC(=O)[C@@H](C)N)c1,-0.21
Cc1ccc(N=C2N(C)CCN2C)c(C)c1,-1.3
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,-1.5
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,1.1
Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc3c(C)cccc32)n1,0.63
Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1,0.11
Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1,-0.39
Cc1cccc(C)c1Nc1ncc(-c2ccc(OCCN3CCCC3)cc2)n2cncc12,0.23
Cc1cccc(C)c1Nc1ncc(-c2cccc(OCCN3CCCC3)c2)n2cncc12,-0.05
Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1,-0.66
Cc1cccc(Cl)c1Nc1nc2ccc(N3CCNC(C)C3)nc2n2cncc12,-0.22
Cc1cccc(OCC(O)CNC(C)C)c1,0.28
Cc1cccc2c1Oc1ccccc1C1(O)CCN(C)CC21,0.82
Cc1cccc2c1Oc1ccccc1C1(O)CCNCC21,0.52
Cc1cccc2c1Oc1ccccc1C1(O)CNCC21,0.39
Cc1ccccc1,0.388333335
Cc1ccccc1-c1ccc(N)cc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.34
Cc1ccccc1-c1ccncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.68
Cc1ccccc1N=C1N(C)CCN1C,-1.39
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,0.0
Cc1cn(-c2cccc(Nc3ncnc4c3CCc3ccccc3-4)c2)cn1,0.3
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,-0.48
Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O,-0.6
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,-0.72
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O,-0.72
Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,-0.85
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,-0.7
Cc1cnn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1,0.32
Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,0.81
Cc1nc(N2CCc3ccccc3CC2)c(C#N)c(=O)n1CC(F)(F)F,0.6
Cc1nc(NC(=O)C2c3ccccc3Oc3ccccc32)no1,-0.4
Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C,0.68
Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,-1.3
Cc1nc2cc(CNC3CCCNC3c3ccccc3)c(OC(C)C)cc2s1,0.32
Cc1nc2n(c(=O)c1CCN1CCC(c3coc4cc(F)ccc34)CC1)CCCC2,-0.32
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CC(O)CC2,-0.67
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,0.0
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,-0.7
Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.3
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,0.74
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2O,-0.3
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=N[C@@H]2O,-0.03
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,0.28
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0.0
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2O,-1.48
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,0.7
Cc1nnc2n1C1CCC(Cl)CC1C(c1ccccc1Cl)=NC2,0.57
Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl,0.28
Cl/C=C/Cl,0.04
Cl/C=C\Cl,-0.13
ClC(Cl)=C(Cl)Cl,0.37
ClC(Cl)Cl,0.25374999875
ClC=C(Cl)Cl,0.23666666666666666
ClCC(Cl)(Cl)Cl,0.33
ClCCCl,-0.14
ClCCl,-0.25125
Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,-0.2
Clc1ccc(Cl)c(N=C2NCCN2)c1,0.38
Clc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1,0.64
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,0.2
Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1,0.83
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,0.6
Clc1ccc2c(c1)C1CCNCC1c1ccccc1O2,0.39
Clc1ccc2c(c1)C1CNCC1c1ccccc1O2,0.39
Clc1cccc(Cl)c1NC1N=CCN1,0.11
Clc1cccc(Cl)c1N[C@@H]1N=CCN1,0.11
Cn1c(=O)[nH]c2ncn(C)c2c1=O,0.1
Cn1c(=O)c2c(ncn2C)n(C)c1=O,-0.1
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,-0.24
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,-0.06
Cn1cnc2c1c(=O)[nH]c(=O)n2C,-0.3
Cn1nc(-c2cccc(CN[C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NCCCN3CCCC3)nc21,1.38
Cn1nc(CC(=O)NC2CC[N+]3(C)CCCC2C3)c2ccccc21,-0.08
Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C,-0.2
Cn1nnc2c(C(N)=O)ncn2c1=O,-0.47
Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21,-0.16
Cn1nnc2ccc([C@H](c3ccc(Cl)cc3)n3cncn3)cc21,-0.16
F/C=C/O/C=C/F,0.13
F/C=C\O/C=C/F,0.13
FC(Br)C(F)(F)F,0.27
FC(Br)CC(F)(F)F,0.27
FC(F)(F)CC(Cl)Br,0.3499999975
FC(F)(F)CCC(Cl)Br,0.3499999999999999
FC(F)(F)CCl,0.12
FC(F)(F)[C@H](Cl)Br,0.35
FC(F)(F)c1cc(Nc2ccncc2)nc(NCc2ccc3c(c2)OCO3)n1,1.6
FC(F)(F)c1ccc(Cl)cc1,0.17
FC(F)(F)c1ccc(N2CCNCC2)nc1Cl,1.64
FC(F)OC(Cl)C(F)(F)F,0.3433333333333333
FC(F)OC(F)(F)C(F)Cl,0.19
FC(F)OC(F)C(F)(F)F,0.11
FC(F)O[C@H](Cl)C(F)(F)F,0.42
FC(F)Oc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,0.88
FC=COC=CF,0.13
FCC(Cl)(Cl)Cl,0.08
FCOC(C(F)(F)F)C(F)(F)F,0.3
FS(F)(F)(F)(F)F,0.37833333333333335
F[C@H](Br)C(F)(F)F,0.27
Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1,0.98
Fc1ccc(Cn2c([C@@H]3CCCNC3)nc3ccccc32)cc1,0.39
Fc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1,0.77
Fc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1,0.89
Fc1ccc([C@@H]2CCNCC2COc2ccc3c(c2)OCO3)cc1,0.52
Fc1cccc(F)c1N=C1NCCN1,-0.2
N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,-1.3
N#CCCNCCc1ccccc1,0.42
N#Cc1c(COc2ccccn2)nc(N)nc1-c1ccco1,0.0
N#Cc1c(N2CCc3ccccc3CC2)ncn(CCO)c1=O,0.0
N#Cc1ccc(COCC2OC(n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)C(O)C2O)cc1,0.87
N#Cc1ccc(OCC2CCN(C/C=C/I)CC2)cc1,1.13
N#Cc1ccc(OCC2CCN(CC=CI)CC2)cc1,1.13
N#Cc1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1,1.0
N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3cccc4cc[nH]c34)CC1)CC2,-0.2
N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccnc4ccccc34)CC1)C2,0.56
N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1,0.3
N#Cc1ccsc1C1=Nc2ccc(Cl)cc2NC(=O)C1,-0.14
N#[N+]O,0.03
N#[N+][O-],0.0299999995
N=C(N)NC[C@H]1CC[C@H](C(=O)Oc2ccccc2C(=O)OCc2ccccc2)CC1,-0.35
N=C(N)SCCF,-0.2725000025
NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2cccs2)nc1,1.4
NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,-0.62
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,-0.62
NC(=O)C1c2ccccc2C2OC2c2ccccc21,-0.34
NC(=O)N1c2ccccc2C2CC2c2ccccc21,-0.34
NC(=O)N1c2ccccc2C=Cc2ccccc21,-0.1
NC(=O)N1c2ccccc2CC(O)c2ccccc21,-0.59
NC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1,-0.47
NC(=O)c1ccccc1,-0.24
NC(=O)c1cnn(C2OC(CO)C(O)C2O)n1,-0.67
NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,-0.67
NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,-0.5
NC(Cc1ccc(O)c(O)c1)C(=O)O,-0.77
NC(N)=Nc1nc(-c2cccc(N)c2)cs1,-1.15
NC(N)=O,-0.4400000000000001
NC1(C(=O)O)CCCC1,-0.43
NCC(CC(=O)O)c1ccc(Cl)cc1,-1.52
NCC1(CC(=O)O)CCCCC1,-0.19
NCCCN1c2ccccc2CCc2ccccc21,1.1
NCCCS(=O)(=O)O,-0.4
NN,0.03
N[C@@H](CCS(=O)(=O)O)CSSC[C@@H](N)CCS(=O)(=O)O,0.89
N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O,0.05
N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,-0.8
N[C@@H]1C[C@H]1c1ccc(F)cc1,0.81
N[C@@]1(C(=O)O)CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O,-0.41
N[C@H](Cc1ccccc1)C(=O)ON1CCC[C@H]1C(=O)O,-0.8
N[C@H]1C[C@@H]1c1ccc(F)cc1,0.81
Nc1c(Cl)cc(C2=NCCn3nc4cc(C(F)(F)F)ccc4c32)cc1Cl,-0.4
Nc1ccc(-c2nc3ccc(O)cc3s2)cc1I,0.2
Nc1ccc(C(=O)O)cc1,-1.4
Nc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCC(F)(F)C3)CC2)n1,-0.89
Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1,-0.89
Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1,-0.85
Nc1ccn(C2CC(CO)C(CO)O2)c(=O)n1,-0.79
Nc1ccn(C2CCC(CO)O2)c(=O)n1,-1.2
Nc1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)n1,-1.5
Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,-1.2
Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,-1.22
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,-0.22
Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12,-1.3
Nc1nc2ccc(OC(F)(F)F)cc2s1,0.3
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,0.48
O,-0.04
O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,1.14
O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,1.38
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,1.3
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,0.26
O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,1.48
O=C(CCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,1.38
O=C(CO)N1CCC(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,1.4
O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2ccn(CCN3CCCC3)c2c1,-0.59
O=C(Cn1cnc2ccccc2c1=O)c1ccc(Br)cc1,1.14
O=C(NCCCCN1CCC(Oc2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1,1.04
O=C(NCCCCN1CCC(Oc2cccc(C(F)(F)F)c2)CC1)c1ccnc2ccccc12,0.48
O=C(NCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1,-0.45
O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1,0.44
O=C(Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1)c1ncccc1Cl,1.44
O=C(O)CCCCO/N=C(\c1cccnc1)c1cccc(C(F)(F)F)c1,-1.0
O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,-1.7
O=C(O)CNC(=O)c1ccccc1O,-0.44
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,-1.3
O=C(O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1,-1.33
O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,-2.69
O=C(O)c1cc(O)ccc1O,0.1
O=C(O)c1cc[nH]c1NCCSCc1ncccc1Br,-0.67
O=C(O)c1ccc(-c2ccccc2)cc1,-1.26
O=C(O)c1ccccc1C(=O)OC1CCc2ccccc2C1,0.09
O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(C(F)(F)F)cc1,-1.57
O=C(OCc1ccccc1)N1CCC(CNc2ccccn2)CC1,-0.02
O=C(OCc1ccccc1)N1CCC(CNc2ccncc2)CC1,0.13
O=C(OCc1ccccc1)N1CCC(CNc2ncccn2)CC1,-0.37
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,-0.72
O=C(c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1)N1CCC1,-1.0
O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1,-0.4
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,-1.81
O=C1CC(=O)N(c2ccccc2)c2cc(Cl)ccc2N1,0.4
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.5
O=C1CC=[N+](C2CC(F)C(CO)O2)C(=O)N1,-0.69
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,-0.05
O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1,0.16
O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)ccn2)CC1,0.16
O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,-2.09
O=C1CN=C(c2ccccc2)c2c(Cl)cccc2N1,0.5
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0.5
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,0.32
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-0.1
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,0.6
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,0.44
O=C1c2ccccc2S(=O)(=O)N1CCCCN[C@H]1CCc2ccccc2O1,0.18
O=NN(CCCl)C(=O)NCCCl,-0.52
O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2ccc(Cl)cc2)CC1,-0.1
O=S(=O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1,-0.04
O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)c(Cl)ccc21,0.48
O=S1(=O)N[C@H]2CCCN2c2ccccc21,-0.6
O=[N+]([O-])C1=CC=NC1NCCSCc1ccccn1,-0.66
O=[N+]([O-])C1=CC=NC1NCCSCc1ncccc1Br,-0.67
O=[N+]([O-])c1[nH]ccc1NCCSCc1ncccc1Br,-0.67
O=[N+]([O-])c1c(Cc2ccccc2)c[nH]c1NCCSCc1ccccn1,-0.12
O=[N+]([O-])c1cc[nH]c1NCCSCc1ccccn1,-0.66
O=[N+]([O-])c1cc[nH]c1NCCSCc1ncccc1Br,-0.67
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2,-0.4
O=[N+]([O-])c1nccn1CC(O)CF,-0.01
O=[N+]([O-])c1nccn1CC(O)COCF,-0.01
O=[N+]([O-])c1nccn1CCCF,-0.24
O=[SH](O)(c1ccc2cc[nH]c2c1)N1CCCC1CCN1CCC(Oc2cccc(Cl)c2)CC1,0.92
O=c1[nH]c(CCCN2CCC(c3ccccc3)CC2)nc2c(Cl)cccc12,-0.03
O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1,-2.03
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,-0.8
O=c1c(Br)ccc2n1CC1CNCC2C1,-0.05
O=c1cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2cc(Cl)ccc2o1,0.13
O=c1cc(NC2CCN(Cc3ccc4c(c3)CCO4)CC2)c2cc(Cl)ccc2o1,-0.14
O=c1ccc(-c2c(-c3ccccc3)nn3ccccc23)nn1CCN1CCCCC1,0.38
O=c1cccc2n1CC1CNC(Br)C2C1,-0.05
O=c1cccc2n1CC1CNCC2C1,-1.09
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,-0.2
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,0.85
OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,0.57
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,-0.22
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,0.63
OC1CNCc2ccccc21,0.32
OCC(O)C(O)C(O)C(O)CO,-1.6000000000000003
OCC(O)CO,-0.21
OCCCOc1cccc(CN2CCCCC2)c1,-0.02
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,0.0
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0.7
OCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0.39
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,-1.6
OC[C@H]1OC(OC2=C(c3ccc(O)c(O)c3)OC3C=C(O)C=C(O)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O,0.15
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,0.15
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,-1.7
OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,-0.1
OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,-1.3
Oc1c(I)cc(Cl)c2cccnc12,-2.4
Oc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1,-0.77
Oc1ccc(F)cc1/C=N/C1CCCC1,-0.35
Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)ccc2c1,1.25
Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(F)c3)ccc2c1,0.73
Oc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1,-0.57
S=C=S,0.6
[Ne],0.2
[Rn],-0.12
[Xe],0.05
c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3o2)c1,0.22
c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,0.1
c1cc(CN2CCCCC2)cc(OCCCNc2nccs2)c1,0.44
c1cc2ccc3cccc4ccc(c1)c2c34,0.23
c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)cc2-c2ccncc2)cc1,-0.15
c1ccc(C2(N3CCCCC3)CCCCC2)cc1,0.4
c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2,-0.01
c1ccc2c(c1)CCCN2,0.7
c1ccc2c(c1)CCNC2,0.56
c1ccc2c(c1)[nH]c1cnccc12,0.48
c1ccccc1,0.38249999875
c1cncc(C2CCCN2)c1,0.32