smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2c1[N+](=O)[O-] | CI | 0 |
Cc1[nH]c2ccc([N+](=O)[O-])cc2c1CC(CC[N+](=O)[O-])[N+](=O)[O-] | CI | 0 |
N=C(N)NN=Cc1c[nH]c2ccccc12.O=[N+]([O-])O | CI | 0 |
CN(C)C(=O)CC(C(=O)O)c1c[nH]c2ccccc12 | CI | 0 |
C[N+](C)(C)Cc1c(CC#N)[nH]c2ccccc12.[I-] | CI | 0 |
CCOC(=CC(=O)OC)NCCc1c[nH]c2ccccc12 | CI | 0 |
NC(=S)NN=Cc1cn(CCCl)c2ccccc12 | CI | 0 |
N#CC(=Cc1ccc2[nH]ccc2c1)C(N)=C(C#N)C#N | CI | 0 |
CCOC(=O)C(C#N)(Cc1c[nH]c2ccccc12)NC(C)=O | CI | 0 |
CSC(=NCCc1c[nH]c2ccccc12)NC#N | CI | 0 |
COC(=O)C(O)=CC(=O)c1c(C)[nH]c2ccccc12.[NaH] | CI | 0 |
N#CC(C#N)=Cc1c[nH]c2ccccc12 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1c[nH]c2ccccc12 | CI | 0 |
CCOC(=O)C(=Cc1c[nH]c2ccccc12)P(=O)(OCC)OCC | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1c(C)[nH]c2ccccc12 | CI | 0 |
CCOC(=O)C(=Cc1c(C)[nH]c2ccccc12)P(=O)(OCC)OCC | CM | 1 |
CC(C)OP(=O)(OC(C)C)C(C#N)=Cc1c[nH]c2ccccc12 | CI | 0 |
CCOC(=O)C(C#N)=Cc1c[nH]c2ccccc12 | CI | 0 |
CSc1c(S(C)=O)c2ccccc2n1C | CI | 0 |
C#CCN(CC#C)C(=O)C(=O)c1c[nH]c2ccc(OC)cc12 | CI | 0 |
CCN(CC)C(=O)CCNC(C)Cc1c[nH]c2ccccc12 | CI | 0 |
CCCNC(=O)Cn1c(C)cc2ccccc21 | CI | 0 |
Cc1cc2ccccc2n1CC(=O)NCC(C)C | CI | 0 |
CCN(CC)C(=O)Cn1c(C)cc2ccccc21 | CI | 0 |
COC(=O)C(Cc1cn(C(C)=O)c2ccccc12)P(=O)(OC)OC | CI | 0 |
NC(Cc1c[nH]c2ccccc12)P(=O)(O)O | CI | 0 |
COC(=O)C(=Cc1cn(C(C)=O)c2ccccc12)P(=O)(OC)OC | CI | 0 |
COP(=O)(OC)C(=Cc1c[nH]c2ccccc12)C(=O)O | CI | 0 |
CCOP(C)(=O)C(Cc1c[nH]c2ccccc12)C(=O)O | CI | 0 |
CCOC(=O)C(=Cc1cn(C(C)=O)c2ccccc12)P(C)(=O)OCC | CI | 0 |
CC(=O)OC(OC(C)=O)n1cc(C=O)c2ccccc21 | CI | 0 |
CCOP(=O)(OCC)C(Cc1c[nH]c2ccccc12)C(=O)O | CI | 0 |
COP(=O)(OC)C(Cc1cn(C(C)=O)c2ccccc12)C(=O)O | CI | 0 |
CCOC(=O)C(Cc1cn(C(C)=O)c2ccccc12)P(=O)(OCC)OCC | CI | 0 |
COP(=O)(OC)C(N)Cc1c[nH]c2ccccc12 | CI | 0 |
COP(=O)(O)C(N)Cc1c[nH]c2ccccc12 | CI | 0 |
CP(=O)(O)C(N)Cc1c[nH]c2ccccc12 | CI | 0 |
CCOC(=O)C(=Cc1cn(C(C)=O)c2ccccc12)P(=O)(OC)OC | CI | 0 |
COP(=O)(OC)C(=Cc1cn(C(C)=O)c2ccccc12)NC(C)=O | CI | 0 |
Cc1c(O)c(C)c2c(C)cn(C(=O)C(C)(C)C)c2c1C | CI | 0 |
CCOC(=O)n1ccc2c(C(=O)OC)c(C(=O)OC)cc(C(=CC(=O)OC)C(=O)OC)c21 | CI | 0 |
CC(=O)N(C)CCc1c[nH]c2ccccc12 | CI | 0 |
CC(=O)NCCc1c[nH]c2ccc(Cl)cc12 | CI | 0 |
O=C(NCCc1c[nH]c2ccccc12)C(F)(F)F | CI | 0 |
CNC(=O)NCCc1c[nH]c2ccccc12 | CI | 0 |
CC(C)NC(=O)NCCc1c[nH]c2ccccc12 | CI | 0 |
O=C(NCCc1c[nH]c2ccccc12)C(F)(F)C(F)(F)F | CI | 0 |
N#CCC(=O)NCCc1c[nH]c2ccccc12 | CI | 0 |
CCCC(=O)Nc1ccc2c(ccn2COC)c1 | CI | 0 |
COc1ccc2[nH]c(Br)c(CCNC(C)=O)c2c1 | CI | 0 |
CCNC(=S)NCCc1c[nH]c2ccccc12 | CI | 0 |
C=CCC(=S)NCCc1c[nH]c2ccccc12 | CI | 0 |
CCOC(=O)c1[nH]c2ccccc2c1C(=O)CC(NC(=O)C(F)(F)F)C(=O)OC | CI | 0 |
COC(=O)C(N)C(C)c1c[nH]c2ccccc12 | CI | 0 |
COC(=O)n1c(C)c(C=O)c2ccc(OC)cc21 | CI | 0 |
CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O | CI | 0 |
CCC(C)C(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)C(C)O)C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(N)=O | CI | 0 |
C=CCN(c1cc(OC)c2[nH]cc(C)c2c1[N+](=O)[O-])S(C)(=O)=O | CI | 0 |
C=CCN(c1cc(OC)c2[nH]c(C(=O)O)c(C)c2c1[N+](=O)[O-])S(C)(=O)=O | CI | 0 |
CCN(CC)CCOC(=O)c1cc2ccccc2[nH]1.Cl | CI | 0 |
CC(CN(C)C)OC(=O)c1cc2ccccc2[nH]1.Cl | CI | 0 |
Oc1ccc(Cl)cc1C(c1cc(Cl)ccc1O)C(Cl)(Cl)Cl | CM | 1 |
CCN(CC)CC(=O)Nc1ccc(Cc2ccc(NC(=O)CN(CC)CC)cc2)cc1 | CI | 0 |
Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 | CI | 0 |
CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1 | CI | 0 |
Cc1cc(Cc2cc(C)cc(S(=O)(=O)O)c2O)c(O)c(S(=O)(=O)O)c1 | CM | 1 |
CSS(=O)(=O)C(c1ccccc1)c1ccccc1 | CI | 0 |
O=C(O)CCC(=O)NC(c1ccccc1)c1ccccc1 | CI | 0 |
Oc1ccc(Cl)cc1Cc1ccccc1 | CI | 0 |
O=C(O)COc1ccc(Cl)cc1Cc1cc(Cl)ccc1OCC(=O)O | CI | 0 |
NC(=O)C(N)(c1ccccc1)c1ccccc1 | CI | 0 |
O=Nc1ccc(O)cc1Cc1ccccc1 | CI | 0 |
CNS(=O)(=O)c1ccccc1C(C)(O)c1ccccc1 | CI | 0 |
CNCCOC(c1ccccc1)c1ccccc1C | CI | 0 |
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 | CI | 0 |
CN(C)C=NNC(=O)C(O)(c1ccccc1)c1ccccc1 | CI | 0 |
N=C(CCSS(=O)(=O)O)NCC(c1ccccc1)c1ccccc1 | CM | 1 |
CCN(CC)CC(=O)Nc1ccc(Cl)cc1Cc1ccccc1 | CI | 0 |
CCN(CC)CC(=O)Nc1ccc(Cl)cc1C(O)c1ccccc1 | CI | 0 |
CC(C)(C)SSC(=S)C(c1ccccc1)c1ccccc1 | CI | 0 |
COC(C(=O)CN(C)C)(c1ccccc1)c1ccccc1 | CI | 0 |
O=C(O)c1cc(Cc2cc(Cl)c(O)c(C(=O)O)c2)cc(Cl)c1O | CI | 0 |
O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O | CM | 1 |
Cc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O | CM | 1 |
N#CC(C#N)C(c1ccccc1)c1ccccc1 | CI | 0 |
O=S(=O)(O)c1cc(Cl)cc(Cc2cc(Cl)cc(S(=O)(=O)O)c2O)c1O.[NaH] | CM | 1 |
CN(C)c1ccc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1 | CI | 0 |
CC(C)(C)c1cc(Cc2ccc(S(C)(=O)=O)cc2)c(O)c(C(C)(C)C)c1 | CI | 0 |
CSc1ccc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1 | CI | 0 |
CC(C)(C)c1cc(Cc2ccc([N+](C)(C)C)cc2)c(O)c(C(C)(C)C)c1.COS(=O)(O)=[OH+] | CI | 0 |
COc1ccc(OC)c(Cc2c(OC)ccc(OC)c2O)c1O | CI | 0 |
N.O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O | CM | 1 |
O=C(O)CC(c1ccccc1)c1ccccc1 | CI | 0 |
COc1ccc(C(CC(=O)O)c2ccccc2)cc1 | CI | 0 |
CCOC(=O)CC(O)(c1ccccc1)c1ccccc1 | CI | 0 |
O=[N+]([O-])c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(Cc2ccccc2)cc1 | CI | 0 |
CCCCCCC(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | CI | 0 |
CCCCCCCCCCC(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | CI | 0 |
CCCCCCCCCCCCCCCCC(c1ccc(O)c(C(=O)O)c1)c1ccc(O)c(C(=O)O)c1.N | CI | 0 |
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