smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(NC(=S)Nc2ccccc2C)nc1 | CI | 0 |
S=C(Nc1ccccn1)Nc1ccccc1Cl | CI | 0 |
COc1ccccc1NC(=S)Nc1ccccn1 | CI | 0 |
S=C(Nc1cccc(Cl)c1)Nc1ccccn1 | CI | 0 |
Cc1cccc(NC(=S)Nc2ccccc2Cl)n1 | CI | 0 |
COc1ccccc1NC(=S)Nc1cccc(C)n1 | CM | 1 |
Cc1cccc(NC(=S)Nc2cccc(Cl)c2)n1 | CI | 0 |
Cc1ccnc(NC(=S)Nc2ccccc2Cl)c1 | CI | 0 |
COc1ccccc1NC(=S)Nc1cc(C)ccn1 | CI | 0 |
Cc1ccnc(NC(=S)Nc2cccc(Cl)c2)c1 | CI | 0 |
Cc1cc(C)nc(NC(=S)Nc2ccccc2Cl)c1 | CI | 0 |
COc1ccccc1NC(=S)Nc1cc(C)cc(C)n1 | CI | 0 |
Cc1cc(C)nc(NC(=S)Nc2cccc(Cl)c2)c1 | CI | 0 |
Cc1cc(C)nc(NC(=S)Nc2ccc(Cl)cc2)c1 | CI | 0 |
COc1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1 | CI | 0 |
Cc1cccc(NC(=S)Nc2ccc(Cl)cc2)n1 | CI | 0 |
COc1ccc(NC(=S)Nc2cccc(C)n2)cc1 | CI | 0 |
COc1ccc(NC(=S)Nc2cc(C)ccn2)cc1 | CI | 0 |
Cc1cc(C)nc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1 | CI | 0 |
O=[N+]([O-])c1ccc(NC(=S)Nc2ccccn2)cc1 | CI | 0 |
Cc1cccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)n1 | CI | 0 |
Cc1ccnc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1 | CI | 0 |
CCCCNC1C2CCC(C)(C1O)C2(C)C | CI | 0 |
CC1(C)C2CCC1(C)C(Cl)([N+](=O)[O-])C2 | CI | 0 |
N=C(CSS(=O)(=O)O)NC1CC2CCC1C2 | CI | 0 |
CC1(C)C2CCC1(C)C(NC(=N)CSS(=O)(=O)O)C2 | CI | 0 |
N=C(CSS(=O)(=O)O)NCC1CC2CCC1C2 | CI | 0 |
CCOC(=O)C1C2CCC(C2)C1(CCl)C(=O)OCC | CI | 0 |
CC1(C)C2CCC1(C)C(NC(=O)COCCOCC(N)=O)C2 | CI | 0 |
CC1C2CC(CC2(C)O)C1(C)C | CI | 0 |
CC1C2CC(CC2O)C1(C)C | CI | 0 |
CC1C2CC(CC2N)C1(C)C | CI | 0 |
CC(=O)NC1(C)C(C)C2CC1C(C)C2(C)C | CI | 0 |
CC(=O)OC1CC2(C)C(OC(C)=O)CC1C2(C)C | CI | 0 |
CCOC(=O)OC1C(Br)C2CCC1(C)C2(C)C | CI | 0 |
COCCOCCOCCC(=O)NC1CC2CCC1(C)C2(C)C | CI | 0 |
CCOC(=O)CC(=O)NC1CC2CCC1(C)C2(C)C | CI | 0 |
CCCCC1(O)CC2CC1C(C)C2(C)C | CI | 0 |
CC1(C)CC2(C)CC1CC2O | CI | 0 |
COC1(OC)C2(Cl)CCC1(Cl)C(OC(C)=O)C2 | CI | 0 |
CC12CCC(CC1(Cl)Cl)C2 | CI | 0 |
CC(=N)OC1CC2CCC1(C)C2(C)C.Cl | CI | 0 |
COC(=O)C(NS(=O)(=O)CC12CCC(CC1)C2(C)C)C(C)(C)C | CI | 0 |
CC(C)(C)NC1C2CCC(C)(C1O)C2(C)C | CI | 0 |
CC1(C)C2CCC(O)(C2)C1N.Cl | CI | 0 |
CC1(C)C2CCC(CN)(C2)C1O.Cl | CI | 0 |
CC1(C)C2CCC(CN)(C2)C1N.Cl | CI | 0 |
CC1(C)C2CCC(N)(C2)C1O.Cl | CI | 0 |
CC1(C)C2CCC(N)(C2)C1N.Cl | CI | 0 |
COc1c2oc(=O)ccc2c(Br)c2c(Br)c(Br)oc12 | CI | 0 |
COc1c2occc2c([N+](=O)[O-])c2ccc(=O)oc12 | CI | 0 |
COc1c2occc2cc2ccc(=O)oc12 | CI | 0 |
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 | CI | 0 |
COc1c2ccoc2cc2oc(=O)ccc12 | CI | 0 |
Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CN | CI | 0 |
COCc1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12 | CI | 0 |
CC(=O)Oc1c2occc2cc2ccc(=O)oc12 | CI | 0 |
O=c1ccc2c(O)c3ccoc3cc2o1 | CI | 0 |
CCCCCCCCCC(=O)Oc1c2ccoc2cc2oc(=O)ccc12 | CI | 0 |
CCN(CC)CCOc1c2ccoc2cc2oc(=O)ccc12 | CI | 0 |
COc1c2occc2c(OC(C)C(=O)O)c2c(O)cc(=O)oc12 | CI | 0 |
CCC(Oc1c2ccoc2c(OC)c2oc(=O)cc(O)c12)C(=O)O | CI | 0 |
O=c1ccc2cc3ccoc3c(OCCCCCCBr)c2o1 | CI | 0 |
COc1c2occc2c(CN)c2ccc(=O)oc12 | CI | 0 |
COc1c2occc2c(N)c2ccc(=O)oc12 | CI | 0 |
O=c1ccc2cc3ccoc3c(O)c2o1 | CI | 0 |
COc1c2occc2c(Cl)c2ccc(=O)oc12 | CI | 0 |
COc1c2occc2c(S(=O)(=O)O)c2ccc(=O)oc12 | CI | 0 |
Cc1c(C)c2cc3ccoc3cc2oc1=O | CI | 0 |
Br.NCCOc1c2occc2cc2ccc(=O)oc12 | CI | 0 |
O=C(O)COc1c2occc2cc2ccc(=O)oc12 | CI | 0 |
CCOC(COc1c2occc2cc2ccc(=O)oc12)OCC | CI | 0 |
Cc1cc(=O)oc2c(C)c3oc(CBr)cc3cc12 | CI | 0 |
Cc1cc(=O)oc2c(C)c3oc(CBr)c(Br)c3cc12 | CI | 0 |
Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CO | CI | 0 |
Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CCl | CI | 0 |
COC1=CC(=O)C=C(OC)C1=O | CI | 0 |
CC(C)=CCC1=C(O)C(=O)C(CC=C(C)C)=C(O)C1=O | CI | 0 |
CCCCCCCCCCCCCCNC1=C(OC)C(=O)C(NCCCCCCCCCCCCCC)=C(OC)C1=O | CI | 0 |
O=C1C(O)=C(O)C(=O)C(O)=C1O | CI | 0 |
CCCCCCC1=C(O)C(=O)C(CCCCCC)=C(O)C1=O | CI | 0 |
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O | CI | 0 |
CNC(=O)OCC1=CC(=O)C(OC)=CC1=O | CI | 0 |
CNC(=O)OCC1=CC(=O)C(C)=CC1=O | CI | 0 |
CNC(=O)OCC1=CC(=O)C=C(OC)C1=O | CI | 0 |
CC1=C(O)C(=O)C(C)=C(O)C1=O | CI | 0 |
COC1=CC(=O)C=C(CO)C1=O | CI | 0 |
COC1=CC(=O)C(CO)=CC1=O | CI | 0 |
O=C1C=C(Br)C(=O)C(Br)=C1 | CI | 0 |
COC(=O)C(C)NC1=C(Cl)C(=O)C(NC(C)C(=O)OC)=C(Cl)C1=O | CI | 0 |
COC1=C(OC)C(=O)C(C(=O)CCCCC(=O)O)=C(C)C1=O | CI | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=CC1=O | CI | 0 |
C#CC1=CC(=O)C(OC)=CC1=O | CI | 0 |
CCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O | CI | 0 |
CCCCCCC=CCCCCCCCCCC1=CC(=O)C=C(OC)C1=O | CI | 0 |
COC1=CC(=O)C(Br)=CC1=O | CI | 0 |
CCCCCCC=CCCCCCCCCCC1=C(CN(C)C)C(=O)C=C(OC)C1=O.Cl | CI | 0 |
CCCCC=CCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O | CI | 0 |
CC(=O)NC1=CC(=O)C=C(Cl)C1=O | CI | 0 |
CC(C)=CCCC(C)C1=C(N)C(=O)C(C)=C(O)C1=O | CI | 0 |
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