smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)OCC=CCn1cnc(C(N)=O)c1N | CI | 0 |
CCOP(=O)(CC=CCn1cnc(C(N)=O)c1N)OCC | CI | 0 |
N#Cc1nc(C#N)c(N)[nH]1 | CI | 0 |
CC(=O)Nc1[nH]c(C#N)nc1C#N | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cn(C)cn1 | CI | 0 |
Cn1cnc(C=CC#N)c1 | CI | 0 |
CN(N)N=Nc1[nH]cnc1[N+](=O)[O-] | CI | 0 |
N#CSc1[nH]cnc1C(N)=O | CI | 0 |
NC(=O)NNC(=O)c1nc[nH]c1[N+](=O)[O-] | CI | 0 |
CSc1[nH]cnc1C(N)=S | CI | 0 |
NC(=O)c1nc[nH]c1N=NSCC(N)C(=O)O | CI | 0 |
CCOC(=O)c1nc[nH]c1N=NN(C)N | CI | 0 |
CNC(=S)C(=NNc1[nH]cnc1C(N)=O)C(N)=S | CI | 0 |
CN(N)N=Nc1[nH]cnc1C(N)=O | CI | 0 |
CNC(=O)c1nc[nH]c1N=NN(C)N | CI | 0 |
CC(=O)NC(CSN=Nc1[nH]cnc1C(N)=O)C(=O)O | CI | 0 |
O=[N+]([O-])c1ncn(F)c1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1cn(F)c([N+](=O)[O-])n1 | CI | 0 |
O=[N+]([O-])c1nc(Br)n(F)c1[N+](=O)[O-] | CI | 0 |
C#CCNC(Cc1c[nH]cn1)C(=O)O | CI | 0 |
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl | CI | 0 |
Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 | CI | 0 |
O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c1 | CI | 0 |
O=CNc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 | CI | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
N=C(N)NC(=N)Nc1cccc(S(=O)(=O)c2cccc(NC(=N)NC(=N)N)c2)c1 | CI | 0 |
O=S(=O)(O)OCCOc1ccc(S(=O)(=O)c2ccc(OCCOS(=O)(=O)O)cc2)cc1 | CI | 0 |
O=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C=CC(=O)O)cc2)cc1 | CI | 0 |
COc1ccc(C)cc1S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-] | CM | 1 |
NC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 | CI | 0 |
CC(C)CCN(CCC(C)C)CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN(CCC(C)C)CCC(C)C)cc2)cc1 | CI | 0 |
O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccccc1 | CI | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1 | CI | 0 |
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(S)c([N+](=O)[O-])c2)ccc1S | CI | 0 |
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(N(CCO)CCO)c([N+](=O)[O-])c2)ccc1N(CCO)CCO | CI | 0 |
O=C=Nc1cccc(S(=O)(=O)c2cccc(N=C=O)c2)c1 | CI | 0 |
O=C=Nc1cc(S(=O)(=O)c2ccc(Cl)c(N=C=O)c2)ccc1Cl | CI | 0 |
O=C(O)c1cccc(S(=O)(=O)c2ccccc2)c1 | CI | 0 |
COc1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 | CI | 0 |
O=CNc1ccc(S(=O)(=O)c2ccc(NC=O)cc2)cc1 | CI | 0 |
CC(=O)Nc1cc(OCC(=O)O)ccc1S(=O)(=O)c1ccc(OCC(=O)O)cc1NC(C)=O | CI | 0 |
CCN(CC)CCOc1ccc(S(=O)(=O)c2ccc(OCCN(CC)CC)cc2)cc1 | CI | 0 |
O=C(O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] | CI | 0 |
O=S(=O)(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 | CI | 0 |
O=S(=O)(SC(Cl)(Cl)Cl)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)SC(Cl)(Cl)Cl)c2)c1 | CI | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccc(Cl)cc1 | CM | 1 |
CC(C)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 | CI | 0 |
CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCC)cc2)cc1 | CI | 0 |
CCCCCCCCCCN(CCCCCCCCCC)CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN(CCCCCCCCCC)CCCCCCCCCC)cc2)cc1 | CI | 0 |
CCCCCCCCCCCCN(CCCCCCCCCCCC)CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN(CCCCCCCCCCCC)CCCCCCCCCCCC)cc2)cc1 | CI | 0 |
N#Cc1ccc(S(=O)(=O)c2ccc(C#N)cc2)cc1 | CI | 0 |
O=S(=O)(c1ccc(I)cc1)c1ccc(I)cc1 | CI | 0 |
CCCCCCN(CCCCCC)CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN(CCCCCC)CCCCCC)cc2)cc1 | CI | 0 |
CCCCCCN(CCCCCC)C(F)(F)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C(F)(F)N(CCCCCC)CCCCCC)cc2)cc1 | CI | 0 |
[N-]=[N+]=NC(=O)c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | CI | 0 |
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)c1ccccc1 | CI | 0 |
Cc1c([N+](=O)[O-])c(C)c(S(=O)(=O)c2c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)c(C)c1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1cc(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c2)ccc1Cl | CI | 0 |
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | CI | 0 |
NC(Cc1cc(O)c(O)c(S(=O)(=O)c2ccccc2)c1)C(=O)O | CI | 0 |
O=C(NCCCl)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
CCC(CCl)NC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
CCC(CO)NC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
O=NNc1ccc(S(=O)(=O)c2ccc(NN=O)cc2)cc1 | CI | 0 |
O=S(=O)(c1ccc(O)cc1)c1ccc(I)cc1 | CI | 0 |
O=C(O)c1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 | CI | 0 |
O=C(O)c1cccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 | CI | 0 |
Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1 | CI | 0 |
CC(=NO)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1 | CA | 1 |
COc1ccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 | CM | 1 |
Cl.Nc1ccccc1S(=O)(=O)c1ccccc1 | CM | 1 |
O=S(=O)(c1ccccc1)c1ccccc1 | CA | 1 |
Cc1ccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 | CA | 1 |
Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.Cl | CI | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 | CI | 0 |
Cc1ccc(S(=O)(=O)c2ccc(NC(=O)SCCC(=O)O)cc2)cc1 | CI | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | CA | 1 |
CC(=O)Nc1ccccc1S(=O)(=O)c1ccccc1 | CM | 1 |
Cc1ccc(S(=O)(=O)c2ccccc2)cc1 | CI | 0 |
O=[N+]([O-])c1cccc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1 | CI | 0 |
Cc1cc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 | CI | 0 |
O=C(O)c1ccc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 | CI | 0 |
Cc1ccc(S(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | CI | 0 |
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)c1ccccc1 | CI | 0 |
O=C(O)c1ccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 | CI | 0 |
CNc1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | CA | 1 |
CNc1ccc(C)cc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | CA | 1 |
CNc1ccc(Cl)cc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | CA | 1 |
CNc1ccc(OC)cc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
CNc1ccc(Cl)cc1S(=O)(=O)c1ccccc1 | CA | 1 |
CNc1ccc(C)cc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CNc1ccc(Cl)cc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CNc1c(Cl)cccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | CA | 1 |
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