smiles
stringlengths 4
580
| activity
stringclasses 3
values | HIV_active
int64 0
1
|
|---|---|---|
CCOP(=O)(Nc1cccc(Cl)c1)OCC | CI | 0 |
O=C(O)c1ccccc1O | CI | 0 |
CCOP(N)(=O)c1ccccc1 | CI | 0 |
NNP(=S)(NN)c1ccccc1 | CM | 1 |
Nc1c(Cl)cc(Cl)cc1C(=O)O | CI | 0 |
O=C(O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O | CI | 0 |
NC(=O)c1cc(O)c(O)c(O)c1 | CI | 0 |
Nc1cc(Cl)c(S(=O)(=O)O)cc1Cl | CI | 0 |
CCOC(=O)CNS(=O)(=O)c1ccccc1 | CI | 0 |
O=Nc1ccc(O)c(N=O)c1O | CM | 1 |
CCCCCCc1ccc(O)cc1O | CI | 0 |
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O | CI | 0 |
O=C(O)c1ccccc1S | CI | 0 |
CCCC(O)CNCc1ccc(N(C)C)cc1 | CI | 0 |
CN(C)c1ccc(N=O)cc1 | CI | 0 |
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | CI | 0 |
O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 | CI | 0 |
O=Nc1ccc(O)cc1 | CI | 0 |
N#CNC(=N)NC(=O)C=CC=Cc1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C=CC(=O)O)cc1OC | CI | 0 |
O=Nc1ccc(N=O)cc1 | CI | 0 |
Cc1cc(O)cc(C)c1Cl | CI | 0 |
O=[N+]([O-])c1ccc([As](=O)(O)O)cc1 | CI | 0 |
CC(C)c1cccc(C(C)C)c1O | CI | 0 |
O=Nc1ccc(O)cc1O | CI | 0 |
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 | CI | 0 |
O=C(O)c1cc(I)cc(I)c1O | CI | 0 |
Nc1cc(Cl)ccc1S | CI | 0 |
CC(=O)Nc1ccccc1 | CI | 0 |
O=C(O)c1cc(O)ccc1O | CI | 0 |
COc1cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1OC | CI | 0 |
CSP(=S)(SC)SC(C)c1ccc(C)cc1 | CI | 0 |
CSc1ccc(C=NC(=N)SN)cc1C | CI | 0 |
O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O | CI | 0 |
CCN(CC)Cc1cc(O)c(CN(CC)CC)cc1O | CI | 0 |
Nc1cccc(P(N)(N)=O)c1 | CI | 0 |
CCCCC(CC)CN(Cc1cc(CN(CC(CC)CCCC)CC(CC)CCCC)c(O)c(CN(CC(CC)CCCC)CC(CC)CCCC)c1)CC(CC)CCCC | CI | 0 |
CCN(CC)CC(=O)Nc1ccc(CO)cc1 | CI | 0 |
Cc1ccc(C(=O)O)c(O)c1 | CI | 0 |
CCCCN(CCCC)NC(=S)Nc1ccccc1 | CI | 0 |
CC(C)=CC(C)=NNS(=O)(=O)c1ccc(N)cc1 | CI | 0 |
CCOC(=O)CC(C)=NNS(=O)(=O)c1ccc(N)cc1 | CI | 0 |
CCCCC(CC)=NNS(=O)(=O)c1ccc(NC(C)=O)cc1 | CI | 0 |
N=C(N)Nc1ccc(N)cc1 | CI | 0 |
O=[N+]([O-])c1cccc([N+](=O)[O-])c1Cl | CI | 0 |
CC(Cc1ccccc1)NN(CS(=O)(=O)O)CS(=O)(=O)O | CI | 0 |
CCCOC(=O)c1ccc(N)cc1 | CI | 0 |
CC(C)COC(=O)c1ccc(N)cc1 | CI | 0 |
CC(=O)Oc1ccccc1C(=O)O | CI | 0 |
O=C(NCc1ccccc1)OCCO | CI | 0 |
O=[N+]([O-])OCCOc1ccc([As](=O)(O)O)cc1[N+](=O)[O-] | CI | 0 |
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | CI | 0 |
N#CCCCC(=NO)C(=O)OCc1ccccc1 | CI | 0 |
O=C(O)CCc1ccc(NC(=O)CN(CCO)CCO)cc1 | CI | 0 |
CCCC(=O)Nc1cc(C)c(NC(=O)CN(CC)CC)c(C)c1 | CI | 0 |
CCOC(=O)Nc1cc(C)c(NC(=O)CN(CC)CC)c(C)c1 | CI | 0 |
CCN(CC)CC(=O)Nc1c(C)ccc(N)c1C | CI | 0 |
CCN(CC)CC(=O)Nc1c(C)cc(C(=O)NN)cc1C | CI | 0 |
NCc1ccc(S(N)(=O)=O)cc1 | CI | 0 |
C=C(CN(C)C)C(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
COc1ccc(CCNC=O)cc1OC | CI | 0 |
O=S(=O)(SCCO)c1ccccc1 | CI | 0 |
CCN(CC)CC(O)CN(CC(=O)Nc1c(C)cccc1C)CC(C)C | CI | 0 |
CCCN(CCC)CC(=O)Nc1cccc(Cl)c1C | CI | 0 |
CCN(CC)C(C(=O)Nc1c(C)cccc1C)N(CC)CC | CI | 0 |
Cc1ccc(O)cc1C(=O)O | CI | 0 |
CCN(CC)CC(=O)N(CC)c1ccc(C)c(Cl)c1 | CI | 0 |
CCN(CC)CC(=O)Nc1cc(Cl)ccc1OC | CI | 0 |
C=CCOc1c(C)cc(C#N)cc1C | CI | 0 |
CCCC(C)C(=Nc1ccc(Cl)c(Cl)c1)N(C)C | CI | 0 |
CCCC(C)C(=N)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
CN(C)C(=N)OCc1ccccc1 | CI | 0 |
CC(C)C(=N)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
CN(C)Cc1cc(O)c(CN(C)C)cc1O | CI | 0 |
CN(C)C(=O)COc1ccc(Cl)cc1Cl | CI | 0 |
C=CCNC(=S)Nc1ccc(Cl)cc1 | CI | 0 |
O=C(Nc1ccc(Cl)cc1)NC(O)C(Cl)(Cl)Cl | CI | 0 |
N=C(N)Oc1ccc(Cl)cc1 | CI | 0 |
C#CC(O)c1ccc(OC)c(OC)c1 | CI | 0 |
Nc1ccc(S(=O)(=O)C(=O)O)cc1 | CI | 0 |
CCN(CC)CC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 | CI | 0 |
CCCCOC(=O)c1ccc(NC(=O)C(C)N(CC)CC)cc1 | CI | 0 |
CCN(CC)CC(=O)Nc1ccc(C)c(Cl)c1 | CI | 0 |
CCN(CC)CC(=O)Nc1cccc(Cl)c1 | CI | 0 |
CCN(CC)CC(=O)Nc1cc(Cl)ccc1C | CI | 0 |
CCN(CC)CCOC(=O)c1ccc(NC(=O)CN(CC)CC)cc1 | CI | 0 |
CCCCCOC(=O)Nc1cc(C)c(NC(=O)CN(CC)CC)c(C)c1 | CI | 0 |
CCCCCOC(=O)c1ccc(NC(=O)CN(CC)CC)cc1 | CI | 0 |
CCOC(=O)c1ccccc1NC(=O)CN(CC)CC | CI | 0 |
CCN(CC)CC(=O)Nc1cccc(C(=O)OC(C)C)c1 | CI | 0 |
CCCCCOC(=O)c1cccc(NC(=O)CN(CC)CC)c1 | CI | 0 |
CCN(CC)CC(=O)Nc1cc(C)ccc1Cl | CI | 0 |
CS(=O)(=O)Sc1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(NC=O)cc1F | CI | 0 |
CC(=O)NC(CCC(=O)c1ccc(Cl)cc1)(C(=O)O)C(=O)O | CI | 0 |
O=[As]c1ccc(C(=O)O)cc1 | CI | 0 |
CCCCN(CCCC)CC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 | CI | 0 |
CCCCCCOC(=O)c1ccc(NC(=O)CN(CC)CC)cc1 | CI | 0 |
CC(C)CN(CC(=O)Nc1cccc(Cl)c1)CC(C)C | CI | 0 |
CCN(CC)CC(=O)Nc1ccccc1C | CI | 0 |
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