smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)c(C#N)c(=S)n(C3OC(CO)C(O)C(O)C3O)c2C1 | CI | 0 |
COc1ccc(-c2c3c(n(C4OC(CO)C(O)C(O)C4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 | CI | 0 |
Cc1ccc(-c2c3c(n(C4OC(CO)C(O)C(O)C4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1 | CI | 0 |
CSc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)NC(C)C)s1 | CI | 0 |
CCCNC(=O)c1sc(SC)nc1NC(=O)c1ccc(OC)cc1 | CI | 0 |
CCOC(=O)c1sc(SC)nc1NC(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCOC(=O)c1sc(SC)nc1NC(=O)c1ccc(Cl)cc1 | CI | 0 |
CCOC(=O)c1sc(SC)nc1NC(=O)c1ccc(OC)cc1 | CI | 0 |
CCOC(=O)c1sc(SC)nc1NC(=O)c1ccccc1 | CI | 0 |
CCCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O | CI | 0 |
C=CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O | CM | 1 |
CC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O | CA | 1 |
CC(C)=CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O | CI | 0 |
CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O | CA | 1 |
CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O | CA | 1 |
Cc1n[nH]c(=O)n1N=Cc1ccccc1 | CI | 0 |
Cc1n[nH]c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(C)CCc1n[nH]c(=O)n1N=Cc1ccccc1 | CI | 0 |
CCc1n[nH]c(=O)n1N=Cc1ccccc1Cl | CI | 0 |
CCc1n[nH]c(=O)n1N=Cc1ccc(C)cc1 | CI | 0 |
CCc1n[nH]c(=O)n1N=Cc1ccccc1O | CI | 0 |
Cc1nc(-c2ccccc2)cn2c1nc1ccccc12 | CI | 0 |
Cc1ccc(-c2cn3c(nc4ccccc43)c(C)n2)cc1 | CI | 0 |
Cc1nc(-c2ccc(Cl)cc2)cn2c1nc1ccccc12 | CM | 1 |
COc1ccc(-c2cn3c(nc4ccccc43)c(C)n2)cc1 | CI | 0 |
Cc1nc(-c2ccc([N+](=O)[O-])cc2)cn2c1nc1ccccc12 | CM | 1 |
Cc1nc(-c2ccccc2)c(C)n2c1nc1ccccc12 | CI | 0 |
CCOC(=O)c1ccc(-c2cccs2)n1C | CI | 0 |
CCOC(=O)c1ccc(-c2cccs2)[nH]1 | CI | 0 |
COC(=O)c1cc(C#N)[nH]c1-c1cccs1 | CI | 0 |
COC(=O)c1cc(C#N)[nH]c1-c1ccc(C)s1 | CI | 0 |
COC(=O)c1cc(C#N)[nH]c1-c1cc(Br)cs1 | CI | 0 |
COC(=O)c1cc(C#N)[nH]c1-c1ccc(Br)s1 | CI | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O | CI | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1OC(n2cc(Br)c(=O)[nH]c2=O)CC1O | CI | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1OC(n2cc(I)c(=O)[nH]c2=O)CC1O | CI | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(OCCC#N)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CM | 1 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(OC)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CM | 1 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CM | 1 |
COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O | CI | 0 |
COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(Br)c(=O)[nH]c2=O)CC1O | CI | 0 |
COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(I)c(=O)[nH]c2=O)CC1O | CI | 0 |
COC(=O)C(Cc1ccccc1)NP(=O)(OCCC#N)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
COC(=O)C(Cc1ccccc1)NP(=O)(OC)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CM | 1 |
COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-].N | CA | 1 |
O=C1CC(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C(c2ccccc2)C1 | CM | 1 |
CC(=O)Oc1ccccc1C1CC(=O)CC(c2ccccc2OC(C)=O)C12C(=O)c1ccccc1C2=O | CI | 0 |
COc1cc(C2CC(=O)CC(c3cc(OC)c(OC)c(OC)c3)C23C(=O)c2ccccc2C3=O)cc(OC)c1OC | CI | 0 |
Cc1ccc(C2CC(=O)CC(c3ccc(C)cc3)C23C(=O)c2ccccc2C3=O)cc1 | CI | 0 |
COc1ccc(C2CC(=O)CC(c3ccc(OC)cc3)C23C(=O)c2ccccc2C3=O)cc1 | CI | 0 |
COc1ccc(C2CC(=O)CC(c3ccc(OC)cc3OC)C23C(=O)c2ccccc2C3=O)c(OC)c1 | CI | 0 |
Cl.N=C1Nc2ccccc2Sc2nc3ccccc3n21 | CI | 0 |
COc1ccc2c(c1)NC(=N)n1c(nc3ccccc31)S2.Cl | CI | 0 |
N=C1Nc2cc(C(F)(F)F)ccc2Sc2nc3ccccc3n21 | CI | 0 |
N=C1Nc2cc(Cl)ccc2Sc2nc3ccccc3n21 | CI | 0 |
COc1ccc2c(c1)nc1n2C(=N)Nc2ccccc2S1 | CI | 0 |
Cc1ccc2c(c1)nc1n2C(=N)Nc2ccccc2S1.Cl | CI | 0 |
Cc1ccc(SCC(OCn2cnc3c(Cl)nc(N)nc32)C(C)F)cc1 | CI | 0 |
Cc1ccc(SCC(CF)OC(C)n2cnc3c(Cl)nc(N)nc32)cc1 | CI | 0 |
Cc1ccc(SCC(OCn2cnc3c(N)ncnc32)C(C)F)cc1 | CI | 0 |
Cc1ccc(SCC(CF)OCn2cnc3c(N)ncnc32)cc1 | CI | 0 |
Cc1ccc(SCC(CF)OC(C)n2cnc3c(O)nc(N)nc32)cc1 | CI | 0 |
Cc1ccc(SCC(CF)OCn2cnc3c(O)nc(N)nc32)cc1 | CI | 0 |
Cc1ccc2c(c1)CC1(C2)Cc2ccc(C)cc2C1=O | CI | 0 |
Cc1cccc2c1CC1(C2)Cc2c(C)cccc2C1=O | CI | 0 |
COC(=O)c1ccc2c(c1)CC1(C2)Cc2ccccc2C1=O | CI | 0 |
O=C(O)c1ccc2c(c1)CC1(C2)Cc2ccccc2C1=O | CI | 0 |
O=C1c2ccccc2CC12Cc1ccccc1C2 | CI | 0 |
CC(=O)c1ccc2c(c1)CC1(C2)Cc2ccccc2C1=O | CI | 0 |
O=C1c2cc3c(cc2CC12Cc1ccccc1C2)CCC3 | CI | 0 |
CC(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
COC(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
COC(O)C(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
O=C(O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
COC(=O)C=Cc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
COC(=O)c1ccccc1CC1Cc2cc3c(cc2C1)CCC3 | CI | 0 |
CCOC(=O)C1(Cc2ccccc2)Cc2cc3c(cc2C1)CCC3 | CI | 0 |
O=C(O)c1ccccc1CC1Cc2cc3c(cc2C1)CCC3 | CI | 0 |
COC(=O)C1(Cc2ccccc2)Cc2cc3c(cc2C1)CCC3 | CI | 0 |
O=C(O)C1(Cc2ccccc2)Cc2cc3c(cc2C1)CCC3 | CI | 0 |
COC(=O)C1(Cc2ccccc2)Cc2cc3c(cc2C1O)CCC3 | CI | 0 |
Cc1ccc(S(=O)(=O)n2ccnc2)cc1 | CI | 0 |
CCOC(=O)C(Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)P(=O)(OCC)OCC | CI | 0 |
CC(=O)OCc1cn(S(=O)(=O)c2ccc(C)cc2)cn1 | CI | 0 |
CCOP(=O)(OCC)C(Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)O | CI | 0 |
Cc1ccc(S(=O)(=O)n2cncc2CO)cc1 | CI | 0 |
CC(=O)OCc1cncn1S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
I.O=C(O)c1ccccc1C=NNC1=NCCN1 | CI | 0 |
CN(N=Cc1ccc(Cl)c(Cl)c1)C1=NCCN1.I | CI | 0 |
CN(N=C(C(=O)O)c1ccccc1)C1=NCCN1.I | CI | 0 |
COc1cc(C=NNC2=NCCN2)ccc1O.I | CI | 0 |
I.O=C(O)c1ccccc1C=NN(CCO)C1=NCCN1 | CI | 0 |
I.O=C(O)c1ccc(C=NN(CCO)C2=NCCN2)cc1 | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(NNc3ccccc3)C2C)OCO4)c1OC | CI | 0 |
COc1ccc(C2c3cc4c(cc3OC(NNc3ccccc3)C2C)OCO4)cc1 | CI | 0 |
CC1C(NNc2ccccc2)Oc2cc3c(cc2C1c1ccccc1O)OCO3 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(NNc3ccccc3)C2C)OCO4)cc(OC)c1OC | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(NNc3ccccc3)C2C)OCO4)c1O | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(NNc3ccccc3)C2C)OCO4)cc(OC)c1O | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)c1OC | CI | 0 |
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