smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)C(=CN1CCNC1=S)C(=O)Nc1ccccc1 | CI | 0 |
COc1ccccc1NC(=O)C(=CN1CCNC1=S)C(C)=O | CI | 0 |
CC(=O)C(=CN1CCNC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(=O)C(=CN1CCNC1=S)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O.[NaH] | CI | 0 |
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3ccc4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc2cccnc2c1O.[NaH] | CI | 0 |
O=Cc1cc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4cc(C=O)c5cccnc5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)c2ncccc12.[NaH] | CM | 1 |
O=C(O)CSCc1cc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4cc(CSCC(=O)O)c5cccnc5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)c2ncccc12.[NaH] | CA | 1 |
O=C(O)CCSCc1cc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4cc(CSCCC(=O)O)c5cccnc5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)c2ncccc12.[NaH] | CA | 1 |
O=C1Nc2ccccc2C1=NNc1nc(-c2ccc(Br)cc2)cs1 | CI | 0 |
O=C1Nc2ccccc2C1=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CI | 0 |
O=C1Nc2ccccc2C1=NNc1nc(-c2ccccc2)cs1 | CI | 0 |
O=C1Nc2ccccc2C1=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | CI | 0 |
Cc1sc(NN=C2C(=O)Nc3ccccc32)nc1-c1ccccc1 | CI | 0 |
CCOc1ccccc1C=C1NC(=O)N(C=C2C(=O)Oc3ccccc3C2=O)C1=O | CI | 0 |
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)NC(=Cc2cccc(O)c2)C1=O | CI | 0 |
COc1cc(C=C2NC(=O)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)ccc1O | CI | 0 |
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)NC(=Cc2ccccc2O)C1=O | CI | 0 |
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)NC(=Cc2ccccc2Br)C1=O | CI | 0 |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(N)cc1 | CI | 0 |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1O | CI | 0 |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(CS)cc1 | CI | 0 |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CON(C)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
COc1cc(COC(=O)N(C)C(Cc2ccccc2)C(=O)O)c([N+](=O)[O-])cc1OC | CI | 0 |
COC(=O)NC(=O)NC(Cc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
CCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
CCOC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCC | CI | 0 |
CC(=O)OC1CC2(C)OC(Cc3ccccc32)O1 | CI | 0 |
CC(=O)OC1CC2OC(Cc3ccccc32)O1 | CI | 0 |
CN(C)C1COC2Cc3ccccc3C1O2 | CI | 0 |
CN(C)C1COC2Cc3ccccc3C1O2.Cl | CI | 0 |
CN(C)CC1COC2Cc3ccccc3C1O2.Cl | CI | 0 |
N#CNC1=NCCC(=O)N1CCc1c[nH]c2ccccc12 | CM | 1 |
O=C1CCN=C(NC(=O)C(F)(F)F)N1CCc1c[nH]c2ccccc12 | CI | 0 |
Br.NC(=O)NC1=NCCC(=O)N1CCc1c[nH]c2ccccc12 | CI | 0 |
CC(=O)NC(=O)NC1=NCCC(=O)N1CCc1c[nH]c2ccccc12 | CI | 0 |
N#CNC1=NC(C(=O)O)CC(=O)N1CCc1c[nH]c2ccccc12 | CI | 0 |
Nc1ccc(O)c(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | CI | 0 |
COc1ccc(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)c1OC | CI | 0 |
COc1cc(OC)c(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC | CI | 0 |
COc1cc(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OC | CI | 0 |
COc1ccccc1C(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
Cc1nc2ccccc2c(=O)n1NC(=S)Nc1ccccc1 | CI | 0 |
Cc1nc2ccccc2c(=O)n1NC(=S)Nc1cccc(Cl)c1 | CI | 0 |
COc1cccc(NC(=S)Nn2c(C)nc3ccccc3c2=O)c1 | CI | 0 |
Cc1nc2ccccc2c(=O)n1NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-] | CI | 0 |
Cc1nc2ccccc2c(=O)n1NC(=S)Nc1ccc(Cl)cc1 | CI | 0 |
CC(C)C(C=Cc1ccccc1)=NNC(=O)NN=C(C=Cc1ccccc1)C(C)C | CI | 0 |
CC(C)C(C=Cc1ccc(Cl)cc1)=NNC(=O)NN=C(C=Cc1ccc(Cl)cc1)C(C)C | CI | 0 |
CC(C)C(C=Cc1ccc(Cl)c(Cl)c1)=NNC(=O)NN=C(C=Cc1ccc(Cl)c(Cl)c1)C(C)C | CI | 0 |
COc1ccc(C=CC(=NNC(=O)NN=C(C=Cc2ccc(OC)cc2)C(C)C)C(C)C)cc1 | CI | 0 |
Cc1ccc(C=CC(=NNC(=O)NN=C(C=Cc2ccc(C)cc2)C(C)C)C(C)C)cc1 | CI | 0 |
Cc1ccc(NCC(=O)N2CC(=O)Nc3ccccc32)cc1 | CI | 0 |
Cc1ccc(NCC(=O)N2CC(=O)Nc3ccccc32)c(C)c1 | CI | 0 |
CCOc1ccc(NCC(=O)N2CC(=O)Nc3ccccc32)cc1 | CI | 0 |
CCOc1ccc(NCC(=O)N2CC(=O)Nc3cc(C)c(C)cc32)cc1 | CI | 0 |
CCOc1ccc(N(CC(=O)N2CC(=O)Nc3cc(C)c(C)cc32)C(C)=O)cc1 | CI | 0 |
CN1C(=O)CN2C(Cl)(Cl)C2(c2ccccc2)c2cc(Cl)ccc21 | CI | 0 |
CN(C)C(=O)OC1C(=O)N(C)c2ccc(Cl)cc2C2(c3ccccc3)N1C2(Cl)Cl | CI | 0 |
O=C1CN2C(Cl)(Cl)C2(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F | CI | 0 |
C#CCN1C(=O)CN2C(Cl)(Cl)C2(c2ccccc2)c2cc(Cl)ccc21 | CI | 0 |
CN1C(=O)CN2C(Cl)(Cl)C2(c2ccccc2F)c2cc([N+](=O)[O-])ccc21 | CI | 0 |
Cc1c(C=NNC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
COc1ccc(C(=O)NN=Cc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | CI | 0 |
Cc1c(C=NNC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
Cc1c(C=NNC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C | CI | 0 |
Cc1c(C=NNC(=O)c2cc(Br)cc(Br)c2O)c(=O)n(-c2ccccc2)n1C | CI | 0 |
CN(C)CC1CCCCCC(CN(C)C)C1=O.Cl | CI | 0 |
CC1(C)CCCCCC(C)(CCCO)C1=O | CI | 0 |
CC1(C)CCCCCC(C)(CCCCCCCCCCCO)C1=O | CI | 0 |
CC1(CCCO)CCCCCC(C)(CCCO)C1=O | CI | 0 |
CCOC(=O)C1(CC=CCBr)CCCCCCC1=O | CI | 0 |
CNC=C(C(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)cc1 | CI | 0 |
CC(=O)NNC(=S)NC=C(C(=O)c1ccccc1)c1ccccc1 | CM | 1 |
C=CCNC(=S)NC=C(C(=O)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C(=C(Br)I)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C(=C(I)I)c1ccccc1)c1ccccc1 | CI | 0 |
COC(=O)CC(NC(=O)OCc1ccccc1)C(C(C)=O)C(=O)OCc1ccccc1 | CI | 0 |
COC(=O)CC(NC(=O)OCc1ccccc1)C(C(=O)OCc1ccccc1)C(C)(OC)OC | CI | 0 |
COC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
CC(NC(=O)C(C)(C)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O | CI | 0 |
CC(C)(C)COC(=O)C(C)(C)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
c1ccc2nc3c(cc2c1)[nH]c1ccccc13 | CI | 0 |
Cn1c2ccccc2c2nc3ccccc3c(Cl)c21 | CI | 0 |
Nc1ccc2cc3[nH]c4cc(N)ccc4c3nc2c1 | CI | 0 |
CC(=O)Nc1ccc2cc3[nH]c4cc(NC(C)=O)ccc4c3nc2c1 | CI | 0 |
Clc1c2ccccc2nc2c1[nH]c1ccccc12 | CI | 0 |
COC(=O)C(=Cc1ccc(OC)cc1)C(C(=O)O)=C(C)c1ccccc1 | CI | 0 |
CN(C)c1ccc(C=CC=C(C#N)c2ccccc2)cc1 | CI | 0 |
O=[N+]([O-])C(=Cc1ccccc1)C(=Cc1ccccc1)[N+](=O)[O-] | CI | 0 |
COc1ccc(C=C(C(=Cc2ccc(OC)cc2)[N+](=O)[O-])[N+](=O)[O-])cc1 | CI | 0 |
Cc1cc(C)c(C=C(C(=Cc2c(C)cc(C)cc2C)[N+](=O)[O-])[N+](=O)[O-])c(C)c1 | CI | 0 |
COC12c3ccccc3-c3ccccc3C1C(C(=O)O)C2C(=O)O | CI | 0 |
CC(=O)OC12c3ccccc3-c3ccccc3C1C(C(=O)O)C2C(=O)O | CI | 0 |
CC(=O)OC12c3ccccc3-c3ccccc3C1C(C(=O)O)C2(Cl)C(=O)O | CI | 0 |
COC(=O)C1C(C(=O)OC)C2(OC)c3ccccc3-c3ccccc3C12 | CI | 0 |
COC(=O)C1C2c3ccccc3-c3ccccc3C2(OC(C)=O)C1(Cl)C(=O)OC | CI | 0 |
COc1cc(C(=O)O)c(-c2cc3c(cc2C=O)OCO3)c(OC)c1OC | CI | 0 |
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