smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(NC(=Cc1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1ccccc1 | CI | 0 |
O=C(NC(=Cc1ccc(F)cc1)c1nc2ccccc2[nH]1)c1ccccc1 | CI | 0 |
Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc1 | CI | 0 |
O=C(NC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1)c1ccccc1 | CI | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccc(Cl)cc3[nH]2)cc1 | CI | 0 |
CC1NCCc2c1[nH]c1ccc(O)cc21 | CI | 0 |
CC1(CO)NC(C(=O)O)Cc2c1[nH]c1ccccc21 | CI | 0 |
COc1ccc2[nH]c3c(c2c1)CCNC3CC(C)CCC=C(C)C | CI | 0 |
CC=C(CCC1NCCc2c1[nH]c1ccccc21)[Si](C)(C)C | CI | 0 |
CC(=O)SCCC1c2[nH]c3ccccc3c2CCN1O | CI | 0 |
CC1c2[nH]c3ccccc3c2CCN1O | CI | 0 |
CC(C)=CC1c2[nH]c3ccccc3c2CC(C(=O)O)N1C(=O)OC(C)(C)C(Cl)(Cl)Cl | CI | 0 |
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)N(C)CC3 | CI | 0 |
CCC1NC(C(=O)OC)Cc2c1[nH]c1ccccc21 | CI | 0 |
O=C(O)C1NCCc2c1[nH]c1ccccc21 | CI | 0 |
CCOC(=O)C(=CCC1NCCc2c1[nH]c1ccccc21)C(=O)OCC | CI | 0 |
CCOC(=O)C(=CCC1NC(C(N)=O)Cc2c1[nH]c1ccccc21)C(=O)OCC | CI | 0 |
CCOC(=O)C(CCC1NC(C(N)=O)Cc2c1[nH]c1ccccc21)C(=O)OCC | CI | 0 |
CCOC(=O)C(CCC1c2[nH]c3ccccc3c2CC(C#N)N1C(=O)C(F)(F)F)C(=O)OCC | CI | 0 |
CC1NCCc2c1[nH]c1cc(O)ccc21.Cl | CI | 0 |
COC(=O)C1(C)NCCc2c1[nH]c1ccccc21 | CI | 0 |
COC(=O)C1(CC(=O)OC(C)(C)C)NCCc2c1[nH]c1ccccc21 | CI | 0 |
C=CCC(C(=O)OC)C1(C(=O)OC)NCCc2c1[nH]c1ccccc21 | CI | 0 |
C=CCC(C(=O)OCC)C1NCCc2c1[nH]c1ccccc21 | CI | 0 |
CCOC(=O)C1NCCc2c1[nH]c1ccccc21.Cl | CI | 0 |
CN1CCc2c([nH]c3ccccc23)C1 | CI | 0 |
O=C(O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 | CI | 0 |
CC(=O)N(C)C(c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=C(O)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
COCCCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(C)(C)c1cc(C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O | CI | 0 |
NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O | CI | 0 |
Cc1cc(C(O)(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O | CI | 0 |
COC(=O)c1cc(C(c2cc(C)c(O)c(C(=O)OC)c2)c2cc(C)c(O)c(C(=O)OC)c2)cc(C)c1O | CI | 0 |
Cc1cc(C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O | CM | 1 |
N.O=C(O)c1cc(C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)ccc1O | CM | 1 |
Oc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
C=C(C)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(O)CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
OCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
OCCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
COc1ccc(C(SCC(N)C(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 | CI | 0 |
Cc1ccc(O)c(C(c2ccc([N+](=O)[O-])cc2)c2cc(C)ccc2O)c1 | CI | 0 |
Cc1ccc(O)c(C(c2cc(C)ccc2O)c2cc([N+](=O)[O-])ccc2O)c1 | CI | 0 |
CC(C)(C)c1ccc(O)c(C(c2ccc([N+](=O)[O-])cc2)c2cc(C(C)(C)C)ccc2O)c1 | CI | 0 |
CCCCCCCSCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCCCCCCCCCCCCCCCOCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[PH](=S)OC | CI | 0 |
CC(=O)Nc1ncc([N+](=O)[O-])s1 | CI | 0 |
CC(CC(=O)N(C)C(CC(C)C(Cl)(Cl)Cl)c1nccs1)C(Cl)(Cl)Cl | CI | 0 |
CC(CC(=O)NC(CC(C)C(Cl)(Cl)Cl)c1nccs1)C(Cl)(Cl)Cl | CM | 1 |
CC(CC(=O)N(C)C(CC(C)C(Cl)(Cl)Cl)c1nccs1)C(Cl)Cl | CI | 0 |
Cc1csc(CCC(N)C(=O)O)n1 | CI | 0 |
NC(CCc1ncc(C(=O)O)s1)C(=O)O | CI | 0 |
O=C(CO)CC(=O)C(=O)Nc1nc([N+](=O)[O-])cs1 | CI | 0 |
CCCCNc1nc(C#N)c(N)s1 | CI | 0 |
CSCCCNC(=O)c1csc(C(CSC)NC(=O)CCNC(=O)C(NC(=O)OCC(Br)(Br)Br)C(C)O)n1 | CI | 0 |
C=CCNc1nc(C#N)c(N)s1 | CI | 0 |
O=[N+]([O-])c1ncc(N(CCO)CCO)s1 | CI | 0 |
O=[N+]([O-])c1cnc(N(CCO)CCO)s1 | CI | 0 |
CNc1nc(C(N)=O)c(N)s1 | CI | 0 |
CC(=O)C(N=Nc1nccs1)C(C)=O | CI | 0 |
Cc1csc(CP(=O)(OC(C)C)OC(C)C)n1 | CI | 0 |
CCOC(=O)Cc1cnc(NC(NC(=O)CC)(C(F)(F)F)C(F)(F)F)s1 | CI | 0 |
CCOC(=O)c1sc(SC)nc1N | CI | 0 |
CCCCNC(=S)Nc1nc(C(=O)NNC(=S)NCC)cs1 | CI | 0 |
CCOC(=O)Cc1csc(NC(NC(=O)OCC)(C(=O)OCC)C(F)(F)F)n1 | CI | 0 |
Cc1csc(NNC(N)=O)n1 | CI | 0 |
CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)c1nc(C(N)=O)cs1 | CI | 0 |
CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1 | CI | 0 |
COc1ccc(C=C2SC(=S)NC2=O)cc1 | CI | 0 |
O=C1NC(=S)SC1=Cc1ccc(Cl)cc1 | CI | 0 |
COc1cc(C=C2SC(=S)NC2=O)cc(OC)c1O | CI | 0 |
COc1ccc(C=C2SC(=S)NC2=O)c(OC)c1OC | CI | 0 |
COc1ccccc1C=C1SC(=S)NC1=O | CI | 0 |
CC(C)CN(CC(C)C)CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=S | CI | 0 |
COc1cccc(C=C2SC(=S)N(C=C(C(C)=O)C(=O)NCC(=O)O)C2=O)c1O | CI | 0 |
NC(=O)C(=CN1C(=O)C(=Cc2cccc(O)c2)SC1=S)C(N)=O | CI | 0 |
COc1cccc(C=C2SC(=S)N(C=C(C#N)C(N)=O)C2=O)c1O | CI | 0 |
NC(=O)C(=CN1C(=O)C(=Cc2ccccc2O)SC1=S)C(N)=O | CI | 0 |
NC(=O)C(=CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=S)C(N)=O | CI | 0 |
CC(=O)Nc1ccc(C=C2SC(=S)N(C=C(C#N)C#N)C2=O)cc1 | CI | 0 |
N#CC(=CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=S)C(N)=O | CI | 0 |
CC(=O)Nc1ccc(C=C2SC(=S)N(C=C(C(C)=O)C(N)=O)C2=O)cc1 | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C2SC(=S)NC2=O)cc1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1SC(=S)NC1=O | CI | 0 |
COc1cc(N(CCC#N)CCC#N)ccc1C=C1SC(=S)NC1=O | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C2SC(=S)NC2=O)cc1Br | CI | 0 |
CN(CCC#N)c1ccc(C=C2SC(=S)NC2=O)cc1 | CI | 0 |
O=C(O)CCN(CCC(=O)O)c1ccc(C=C2SC(=S)NC2=O)cc1 | CI | 0 |
CC12CCC(C(Br)C1=O)C2(C)CS(=O)(=O)O | CI | 0 |
CC1(C)C2CCC1(CS(=O)O)C(=O)C2.[Ag] | CI | 0 |
O=C(O)C1CC2CC(=O)C1C2 | CI | 0 |
COC(=O)C12CCC(CC1=O)C2(C)C | CI | 0 |
CC1C2CC(CC2=O)C1(C)C | CI | 0 |
CC1C2CC(C(S(=O)(=O)O)C2=O)C1(C)C.N | CI | 0 |
CC1(C)C2CC(O)C1(C)CC2=O | CI | 0 |
CC1(C)C2CC(=O)C1(C)C(O)C2Br | CI | 0 |
CC(=O)OC1CC2C(=O)CC1(C)C2(C)C | CI | 0 |
COC(=O)CC1C2CCC1C(=O)C2 | CI | 0 |
O=C(O)CC1CC2CC(=O)C1C2 | CI | 0 |
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