smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN1CC(=Cc2ccccc2[N+](=O)[O-])C(=O)C(=Cc2ccccc2[N+](=O)[O-])C1.Cl | CI | 0 |
COc1ccc(C=C2CN(C)CC(=Cc3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC.Cl | CI | 0 |
CN1CC(=Cc2ccccc2[N+](=O)[O-])C(=O)C(=Cc2ccccc2[N+](=O)[O-])C1 | CI | 0 |
O=C1C(=Cc2ccc(Cl)cc2)CNCC1=Cc1ccc(Cl)cc1 | CI | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)CNCC1=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C1C(=Cc2ccc(F)cc2)CNCC1=Cc1ccc(F)cc1 | CI | 0 |
C=CC(=O)N1CC(=Cc2ccc(Cl)cc2)C(=O)C(=Cc2ccc(Cl)cc2)C1 | CI | 0 |
C=CC(=O)N1CC(=Cc2ccc(F)cc2)C(=O)C(=Cc2ccc(F)cc2)C1 | CI | 0 |
C=CC(=O)N1CC(=Cc2ccc(OC)cc2)C(=O)C(=Cc2ccc(OC)cc2)C1 | CI | 0 |
C=CC(=O)N1CC(=Cc2ccc(N(C)C)cc2)C(=O)C(=Cc2ccc(N(C)C)cc2)C1 | CI | 0 |
CSc1nc(N)nc(N)n1 | CI | 0 |
CN(C)c1nc(N(C)C)nc(N(C)C)n1 | CI | 0 |
CCCCOC(=O)CCC(Nc1nc(Cl)nc(Cl)n1)C(=O)OCCCC | CI | 0 |
OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1 | CI | 0 |
CCOC(=O)C(C)(C(C)=O)c1nc(S)nc(S)n1 | CI | 0 |
Nc1nc(Cl)nc(Cl)n1 | CI | 0 |
O=S(=O)(O)CN(CS(=O)(=O)O)c1nc(N(CS(=O)(=O)O)CS(=O)(=O)O)nc(N(CS(=O)(=O)O)CS(=O)(=O)O)n1 | CI | 0 |
OCCNc1nc(Cl)nc(Cl)n1 | CI | 0 |
CON(C)c1nc(Cl)nc(Cl)n1 | CI | 0 |
Nc1nc(N)nc(CC(=O)O)n1 | CI | 0 |
COP(=O)(OC)c1nc(P(=O)(OC)OC)nc(P(=O)(OC)OC)n1 | CI | 0 |
C=CCN(CC=C)c1nc(Cl)nc(Cl)n1 | CI | 0 |
CON(C)c1nc(Cl)nc(N(C)OC)n1 | CI | 0 |
CNc1nc(N(C)C)nc(N(C)C)n1 | CI | 0 |
Clc1nc(Cl)nc(NCCBr)n1 | CI | 0 |
OCCN(CCO)CN(CO)c1nc(N(CO)CN(CCO)CCO)nc(N(CO)CN(CCO)CCO)n1 | CI | 0 |
CN(CO)c1nc(N(C)CO)nc(N(C)CO)n1 | CI | 0 |
COCN(COC)c1nc(CCC(Br)(Br)Br)nc(N(COC)COC)n1 | CI | 0 |
CCOC(=O)CCCCCNc1nc(Cl)nc(Cl)n1 | CI | 0 |
CC(=O)OCN(C)c1nc(N(C)COC(C)=O)nc(N(C)COC(C)=O)n1 | CI | 0 |
CCC(=O)OCN(C)c1nc(N(C)COC(=O)CC)nc(N(C)COC(=O)CC)n1 | CI | 0 |
CC(C)C(=O)OCN(C)c1nc(N(C)COC(=O)C(C)C)nc(N(C)COC(=O)C(C)C)n1 | CI | 0 |
CN(COC(=O)C(C)(C)C)c1nc(N(C)COC(=O)C(C)(C)C)nc(N(C)COC(=O)C(C)(C)C)n1 | CI | 0 |
OCCNCN(CNCCO)c1nc(N(CNCCO)CNCCO)nc(N(CNCCO)CNCCO)n1 | CI | 0 |
COCN(C)c1nc(N(C)C)nc(N(C)C)n1 | CI | 0 |
CCSCN(C)c1nc(N(C)C)nc(N(C)C)n1 | CI | 0 |
CN(C)CN(C)c1nc(N(C)C)nc(N(C)CN(C)C)n1 | CI | 0 |
CON(C)c1nc(N(C)OC)nc(N(C)OC)n1 | CI | 0 |
OCCNCNc1nc(NCNCCO)nc(N(CNCCO)CNCCO)n1 | CI | 0 |
Nc1nc(N)nc(Cl)n1 | CI | 0 |
NNC(=O)C(=Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccc1 | CI | 0 |
NNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1 | CI | 0 |
NNC(=O)C(=Cc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1 | CI | 0 |
NNC(=O)C(NC(=O)c1ccccc1)=C(N)c1cccc([N+](=O)[O-])c1 | CI | 0 |
NNC(=O)C(NC(=O)c1ccccc1)=C(N)c1ccc(Cl)cc1 | CI | 0 |
CCOC(=O)C(C#N)=C(O)C(=Cc1ccccc1Cl)NC(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(C#N)=C(O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1 | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(=O)NN)cc1 | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(=O)N=[N+]=[N-])cc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(N(CCC#N)CCC#N)cc1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl | CI | 0 |
COC(=O)C(=Cc1ccc(N(CCC#N)CCC#N)cc1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl | CI | 0 |
CN(C)NC(=O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1 | CI | 0 |
CC(C)(C)NNC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 | CI | 0 |
COc1ccccc1C=C(NC(=O)c1ccccc1)C(=O)NC(C)C | CI | 0 |
CCCCNC(=O)C(=Cc1cccc(N(CC)CC)c1)NC(=O)c1ccccc1 | CI | 0 |
CCCCNC(=O)C(=Cc1ccc(OC)c(OC)c1)NC(=O)c1ccccc1 | CI | 0 |
CCCCCCCCCCCCCCCCNC(=O)C(=Cc1ccccc1O)NC(=O)c1ccccc1 | CI | 0 |
CCC(C)NC(=O)C(=Cc1ccccc1O)NC(=O)c1ccccc1 | CI | 0 |
CCCCCCCCCCCCCCCCNC(=O)C(=Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccc1 | CI | 0 |
CCCCCCNC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccccc1 | CI | 0 |
CCCCCCNC(=O)C(=Cc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1 | CI | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NC(CC(=O)O)C(=O)O)cc1 | CI | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NC(CCC(=O)O)C(=O)O)cc1 | CI | 0 |
O=C(O)CCC(NC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O | CI | 0 |
O=C(O)CC(NC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O | CI | 0 |
CC(NC(=O)C(=Cc1ccccc1O)NC(=O)c1ccccc1)C(=O)O | CI | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCC(=O)O)cc1 | CI | 0 |
O=C(O)CC(NC(=O)C(=Cc1ccccc1O)NC(=O)c1ccccc1)C(=O)O | CI | 0 |
CC(NC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O | CI | 0 |
CCOC(=O)Nc1nc2ccccc2[nH]1 | CI | 0 |
CC(O)C(O)C(O)C(O)c1nc2ccccc2[nH]1 | CI | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)c1nc2ccccc2[nH]1 | CI | 0 |
NCCc1nc2ccccc2[nH]1 | CI | 0 |
C=CCCCCCCCCC(=O)NCc1nc2ccccc2[nH]1 | CI | 0 |
N=C(CSS(=O)(=O)O)NCCCc1nc2ccccc2[nH]1 | CI | 0 |
Cn1c(CCNC(=N)CSS(=O)(=O)O)nc2ccccc21 | CI | 0 |
N=C(CS)NCCc1nc2ccccc2[nH]1 | CI | 0 |
Clc1cc2nc[nH]c2cc1Cl | CI | 0 |
Cc1nc2cc(N)c(Cl)cc2[nH]1 | CI | 0 |
CC(C)(CCc1nc2ccccc2[nH]1)C(=O)O | CI | 0 |
C[NH+](C)c1nc2ccccc2[nH]1.[Cl-] | CI | 0 |
CCN(CC)CSc1nc2ccccc2[nH]1.Cl | CI | 0 |
CCN(CC)CCSc1nc2cccc([N+](=O)[O-])c2[nH]1 | CI | 0 |
CCSc1nc2cccc([N+](=O)[O-])c2n1CC | CI | 0 |
Cc1nc2cc(N)c(F)cc2[nH]1 | CI | 0 |
CC(=O)Nc1cc(Cl)cc2[nH]c(C)nc12.Cl | CI | 0 |
Cl.N=C(N)Cn1cnc2ccccc21 | CI | 0 |
CCN(CC)CCn1c(C(C)(C)C)nc2ccccc21 | CI | 0 |
CC(=O)C(N=Nc1nc2ccc(Cl)cc2[nH]1)C(C)=O | CI | 0 |
CC(=O)C(N=Nc1nc2ccccc2[nH]1)C(C)=O | CI | 0 |
O=C(O)C=NNc1nc2ccccc2[nH]1 | CI | 0 |
Cc1nc2ccc(N=NN(C)C)cc2[nH]1 | CI | 0 |
CCc1nc2ccc(N=NN(C)C)cc2[nH]1 | CM | 1 |
NCCCn1c(Cl)nc2ccccc21 | CI | 0 |
CCOC(=O)CC(=O)Nc1cccc2nc[nH]c12 | CI | 0 |
CCCC(C(=O)Nc1cccc2nc[nH]c12)C(=O)OCC | CI | 0 |
C=CCC(C(=O)Nc1cccc2nc[nH]c12)C(=O)OCC | CI | 0 |
CNC(=O)Nn1c(SC)nc2ccccc21 | CI | 0 |
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | CI | 0 |
Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1Br | CI | 0 |
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