SMILES,label
C/C=C/CC(C)C(O)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)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,-0.7
C1CCc2nnnn2CC1,-0.03
C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,-0.21
CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1,-0.58
CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1,-0.55
CC(=O)OC(C)C,0.40000000333333335
CC(=O)O[C@H]1Cc2ccccc2[C@@H](C(N)=O)c2ccccc21,-0.34
CC(=O)Oc1ccccc1C(=O)O,-0.5
CC(C)(C)c1ccc(OC(F)(F)F)c(CNC2CCCNC2c2ccccc2)c1,0.96
CC(C)Br,0.56
CC(C)CC(=O)c1ccc(OCCCCOc2ccc3ccc(=O)oc3c2)cc1O,-1.52
CC(C)CC(N)C(=O)O,0.0
CC(C)NCC(O)COc1cccc2ccccc12,0.64
CC(C)NCCCOc1cccc(CN2CCCCC2)c1,-0.13
CC(C)Oc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,0.41
CC(C)c1nc(-c2ncn3c2CNC(=O)c2c(Cl)cccc2-3)no1,-0.3
CC(Cl)Cl,-0.28
CC(N)C(=O)O,-0.17
CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,0.92
CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1,0.88
CC12CCC3c4ccc(O)cc4CCC3C1CC(F)C2O,-0.3
CC=CCC(C)C(O)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)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,-0.78
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0.6
CCC(=O)OC(Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,0.46
CCC(NC(=O)c1c(OCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,-1.0
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,-0.12
CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,0.83
CCCCC(C)C,0.86
CCCCCCCC(C)C,1.05
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,-0.4
CCCOC(C)=O,0.12
CCC[C@H](C)CC,0.9
CCN(CCC#N)c1ccccc1,0.42
CCNC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.Cl,1.11
CCNCc1ccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1,-0.05
CCO,-0.17
CCOC(=O)c1ccc(N)cc1,0.27000000333333335
CC[C@@H](C(N)=O)N1CCCC1=O,-0.04
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,-1.42
CCn1c(-c2nonc2N)nc2c(-c3ccc[nH]3)ncc(OCCCN)c21,1.53
CCn1c(C)nc(N2CCc3ccccc3CC2)c([N+](=O)[O-])c1=O,0.04
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,1.04
CN(C)CCCN1c2ccccc2CCc2ccccc21,0.8
CN(C)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1,-0.1
CN(C)Cc1ccc(SCCNc2[nH]ccc2[N+](=O)[O-])o1,-1.12
CN(C)c1cc(-c2n[nH]c(N)n2)ccn1,-1.17
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)c1ccccc1Sc1ccc(CCF)cc1N,0.55
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0.23
CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O,0.46
CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O,-0.12
CN1Cc2c(-c3noc(C(C)(O)O)n3)ncn2-c2cccc(Cl)c2C1=O,-1.82
CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O,-0.25
CN=C(NC#N)NCCSCC1=NC=NC1C,-1.42
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,0.1
CNCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1,-0.05
COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,-0.1
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,-0.8
COc1ccc(-c2nccs2)cc1CNC1CCCNC1c1ccccc1,0.36
COc1ccc(-n2nc(C)cc2C)cc1CNC1CCCNC1c1ccccc1,0.11
COc1ccc(C(C)(C)C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,0.98
COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1,0.42
COc1ccc(CCN2CCN(CCCc3ccccc3I)CC2)cc1OC,0.9
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,0.32
COc1cccnc1CCCCNc1ncc(Cc2ccc(C)nc2)c(=O)[nH]1,-2.0
C[C@@H](c1nnc(-c2ccccc2F)s1)N1CCC(c2c[nH]c3ccccc23)CC1,-0.2
Cc1cc(=O)n(-c2ccccc2)n1C,-0.1
Cc1cc(NC(=O)c2ccc(CN3CCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C,0.3
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,-0.48
Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)c1,0.57
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(C3CCC3)ncnn12,1.11
Cc1nc2n(c(=O)c1CCN1CCC(c3coc4cc(F)ccc34)CC1)CCCC2O,-0.8
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,0.4
Cn1c(=O)c2[nH]cnc2n(C)c1=O,-0.3
FC(F)=CCl,-0.02
FC(F)OC(F)(F)[C@H](F)Cl,0.2
Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,1.38
Ic1ccc(CN2CCCCC2)cc1CN1CCCCC1,0.98
N#Cc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1,0.17
N#N,0.03
NC(=O)C1c2ccccc2C=Cc2ccccc21,0.0
NC1=NCC2c3ccccc3Cc3ccccc3N12,-0.16
NCCCN1c2ccccc2Sc2ccc(Cl)cc21,0.97
NCc1cccc(NC(=O)c2ccc3ccccc3c2)c1,0.74
Nc1cc(N)c(N)cc1N,-0.67
Nc1ccn([C@@H]2CC(CO)C(CO)O2)c(=O)n1,-0.79
O=C(CC1=NC2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1cccc2ccccc12)c1cccc2ccccc12,0.02
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc(F)cc1,0.07
O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1,-0.2
O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1,-0.45
O=C(O)C=C1C=CC(=O)O1,1.11
O=C(OCc1ccccc1)N1CCC(CNc2ccncn2)CC1,-0.2
O=C1c2c(O)cc(O)cc2CC(c2ccc(O)c(O)c2)C1O,-1.7
O=[N+]([O-])c1nccn1CCCCCCCCF,-0.17
O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@H](CO)O1,-1.3
O=c1cccc2n1C[C@H]1CNC(Br)[C@@H]2C1,-0.05
OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,1.32
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,1.5
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.7
Oc1ccc2c(c1)OCO2,-0.04
S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1,-0.2
c1ccc(NCCCOc2cccc(CN3CCCCC3)c2)nc1,0.69
c1cnc(N2CCNCC2)nc1,0.6