smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Nc1nc(Br)nc2ncn(C3CC(O)C(CO)O3)c12 | CI | 0 |
Clc1nc(Nc2nc3ccccc3[nH]2)nc(Cl)c1Cc1ccccc1 | CI | 0 |
Oc1nc(Nc2nc3ccccc3[nH]2)nc(O)c1Cc1ccccc1 | CI | 0 |
O=C(NCc1ccc(Cl)cc1)c1cc2sccc2nc1C(F)(F)F | CM | 1 |
O=C(NCc1cccc(C(F)(F)F)c1)c1cc2sccc2nc1C(F)(F)F | CI | 0 |
C=CCC1(O)C(=O)OC2C(O)COC21O | CI | 0 |
C=CCOC1(CC=C)C(=O)OC2C(O)COC21O | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cccn1Cc1ccccc1 | CI | 0 |
CC(C)Cc1c(C#N)c(C#N)c(N)n1Cc1ccccc1 | CI | 0 |
O=C(NCCC1([N+](=O)[O-])CCN(C(=O)c2ccccc2)CC1)c1ccccc1 | CI | 0 |
Cl.NC1(CCNC(=O)c2ccccc2)CCN(C(=O)c2ccccc2)CC1 | CI | 0 |
CN(C)c1ccc(N=Nc2cccc3ncccc23)cc1 | CI | 0 |
Cc1cc(N=Nc2c(C)ccc3ncccc23)ccc1N | CI | 0 |
CCCCCCCCCCCCCCCCNc1ccn(C2CC(OP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)C(CO)O2)c(=O)n1 | CA | 1 |
CCCCCCCCCCCCCCCCCCNc1ccn(C2OC(CO)C(OP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)C2O)c(=O)n1 | CA | 1 |
CCCCCCCCCCCCCCCCNc1ccn(C2CC(OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])C(CO)O2)c(=O)n1 | CA | 1 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CC(OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])C(CO)O2)c(=O)n1 | CA | 1 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)O2)c(=O)n1 | CA | 1 |
CCCCCCCCCCCCCCCCNc1ccn(C2OC(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)C(O)C2O)c(=O)n1 | CI | 0 |
CC(NC(=O)c1ccccc1)NC(=O)C(C)C(=O)Nc1ccccc1 | CI | 0 |
CC(C(=O)NCNC(=O)c1ccccc1)C(=O)Nc1ccccc1 | CI | 0 |
O=C1CC(=CO)C(=O)c2ccccc2N1 | CI | 0 |
CSC(SC)=C1CC(=O)Nc2ccccc2C1=O | CI | 0 |
CSC1=C(C#N)C(=C(C#N)C#N)NC(C)=C1C(C)=O | CI | 0 |
CC(=O)C1=C(C)NC(=C(C#N)C#N)C(C#N)=C1 | CI | 0 |
OCC1OC(n2cnc3cccnc32)CC1O | CI | 0 |
Nc1ccnc2c1ncn2C1CC(O)C(CO)O1 | CI | 0 |
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1C=CC1C2(C)C(=O)CC2(C)C(C(C)(O)C(=O)CCC(C)(C)O)C(O)CC12C | CI | 0 |
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1C=CC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)C=CC(C)(C)O)C(O)CC12C | CI | 0 |
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C)=C(OC5OC(CO)C(O)C(O)C5O)C(=O)CC4C3(C)C(=O)CC12C | CI | 0 |
CC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)CC2C1=CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(=O)CCC(C)(C)O)C(O)CC12C | CI | 0 |
CC1=C(C2=C(C)C(=O)C(=O)c3cc(C)ccc32)c2ccc(C)cc2C(=O)C1=O | CI | 0 |
O=C1C=C(C2=CC(=O)C(=O)c3ccccc32)c2ccccc2C1=O | CI | 0 |
CC(C)[Si](OC1=CCCC2NC(=O)C(Cc3ccc([N+](=O)[O-])cc3)C12C)(C(C)C)C(C)C | CI | 0 |
CC(C)[Si](OC1=CCCC2NC(=O)C(Cc3ccccc3)C12C)(C(C)C)C(C)C | CI | 0 |
Cc1ccc(S(=O)(=O)n2cc(C=O)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)cc3-c3cn(S(=O)(=O)c4ccc(C)cc4)cc3C=O)c2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)n2cc(C=CC#N)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)cc3-c3cn(S(=O)(=O)c4ccc(C)cc4)cc3C=CC#N)c2)cc1 | CI | 0 |
O=Cc1cc(C(=O)OCc2ccccc2)n(S(=O)(=O)c2ccccc2)c1 | CI | 0 |
COP(=O)(C=Cc1cc(C(=O)OCc2ccccc2)n(S(=O)(=O)c2ccccc2)c1)OC | CM | 1 |
Cc1ccc(-c2n[nH]c(CC#N)n2)cc1 | CI | 0 |
N#CCc1nc(-c2ccccc2)n[nH]1 | CI | 0 |
CC(=O)OC1CCC2C3CCc4c(C)ccc(OS(=O)(=O)c5ccccc5)c4C3CCC12C | CI | 0 |
CC(=O)OC1CC2C(CCC3(C)C(OC(C)=O)CCC23)c2c(OS(=O)(=O)c3ccccc3)ccc(C)c21 | CI | 0 |
O=C1C(=Cc2ccc(Br)s2)NC(=S)N1CN1CCOCC1 | CI | 0 |
O=C1C(=Cc2cccs2)NC(=S)N1CN1CCOCC1 | CI | 0 |
O=C1NC(=S)NC1=Cc1ccc(Br)s1 | CI | 0 |
O=C1NC(=S)NC1=Cc1cccs1 | CI | 0 |
N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CCCC2 | CI | 0 |
N#Cc1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCCC2 | CI | 0 |
C1=Nc2sc3c(c2C2=NCCN12)CCCC3 | CI | 0 |
CC1=Nc2sc3c(c2C2=NCCN12)CCCC3 | CI | 0 |
CCOC(=O)CN1CC(C2=C(O)CN(CC(=O)OCC)C2=O)=CC1=O | CI | 0 |
NC(=O)CN1CC(C2=C(O)CN(CC(N)=O)C2=O)=CC1=O | CI | 0 |
Cn1c(=O)cc(N2CCCC2)[nH]c1=O | CI | 0 |
Cn1c(N2CCCC2)c(C=O)c(=O)n(C)c1=O | CI | 0 |
Oc1nnc(Nc2ccccc2)c2nnn(C3CCCCC3)c12 | CI | 0 |
Oc1nnc(Nc2ccc(Cl)cc2)c2nnn(C3CCCCC3)c12 | CI | 0 |
CC(Nc1nnc(O)c2c1nnn2Cc1ccccc1)c1ccccc1 | CM | 1 |
Oc1nnc(NCc2ccccc2)c2nnn(Cc3ccccc3)c12 | CI | 0 |
O=C(O)Cc1ccc(-n2nnc3c(O)nnc(O)c32)cc1 | CI | 0 |
CC(C(=O)O)c1ccc(-n2nnc3c(O)nnc(O)c32)cc1 | CI | 0 |
CC(=O)Oc1ccn2nc(C)c(Br)c2c1 | CI | 0 |
CC(=O)Oc1ccn2nc(C)c(Br)c2c1Br | CI | 0 |
COC(=O)C1(C(=O)OC)Cc2ccc(C)cc2C2=C1C(=O)c1ccccc1C2=O | CI | 0 |
COC(=O)C1(C(=O)OC)Cc2ccc(OC)cc2C2=C1C(=O)c1ccccc1C2=O | CI | 0 |
COc1ccc(NC2C(=O)C3(C)CCC2C3(C)C)cc1 | CI | 0 |
CC12CCC(C(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C1=O)C2(C)C | CI | 0 |
C1CCC(NC2CCCCC2)CC1.COc1ccc(N=NC(=O)NC(CC(C)C)C(=O)NCC(=O)O)cc1 | CI | 0 |
C1CCC(NC2CCCCC2)CC1.COc1ccc(N=NC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)cc1 | CI | 0 |
COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)C(=O)C(C)C(C)O2 | CI | 0 |
CC(C)Oc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)C(=O)C(C)C(C)O2 | CI | 0 |
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2cccc(Cl)c2)CC1 | CI | 0 |
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 | CI | 0 |
CCCCCCCCCCCCCCCCC1C[N+](C)(C)CCOP(C)(=O)O1.[Br-] | CI | 0 |
CCCCCCCCCCCCCCCC1C[N+](C)(C)CCOP(C)(=O)O1.[Br-] | CI | 0 |
O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2Cc1ccccc1 | CI | 0 |
COc1ccc(Cn2nc(OCc3ccccc3)c3cc([N+](=O)[O-])ccc32)cc1 | CI | 0 |
CC(=O)OCC1OC(SC2=NC(=O)C(=Cc3ccccc3)S2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
O=C1N=C(SC2OC(CO)C(O)C(O)C2O)SC1=Cc1ccccc1 | CI | 0 |
N#Cc1c2c(c(-c3cccs3)n(C3OC(CO)C(O)C(O)C3O)c1=S)CCc1ccccc1-2 | CI | 0 |
CC(=O)OCC1OC(n2c(-c3cccs3)c3c(c(C#N)c2=S)-c2ccccc2CC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC1=NNC(=O)C2C1CCC1C2CCC2(C)C(O)CCC12 | CI | 0 |
CC(=O)OC1CCC2C3CCC4C(C)=NNC(=O)C4C3CCC12C | CI | 0 |
O=C1CC(CC(O)C2CCCCC2O)CC(=O)N1c1ccccc1 | CI | 0 |
CC(C)(C)C1CCC(O)C(C(O)CC2CC(=O)N(c3ccccc3)C(=O)C2)C1 | CI | 0 |
CCOC(=O)C1CCC(=O)N1C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=[N+]=[N-])C(=O)C1(C(=O)OCC)CCN(C(=O)c2ccccc2)C1=O | CI | 0 |
COc1cc(C2c3cc(O)c(OC)cc3C=C(C(N)=O)C2C(N)=O)ccc1O | CI | 0 |
COC(=O)C1=Cc2cc(OC)c(O)cc2C(c2ccc(O)c(OC)c2)C1C(=O)OC | CI | 0 |
Oc1ccccc1C=Nc1ccccc1SSc1ccccc1N=Cc1ccccc1O | CI | 0 |
CCOc1cccc(C=Nc2ccccc2SSc2ccccc2N=Cc2cccc(OCC)c2O)c1O | CI | 0 |
Cl.NC(CSSCC(N)C(=O)Nc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1 | CI | 0 |
NC(CSSCC(N)C(=O)Nc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1 | CI | 0 |
O=C(O)Cc1cccc2c1OC(c1ccccc1)C(Cl)(C(=O)c1ccccc1)C2=O | CI | 0 |
O=C(O)Cc1cccc2c1OC(c1ccccc1)C(C(=O)c1ccccc1)C2=O | CI | 0 |
CC(=O)Nc1ccc(CNc2cc(O)nc(O)n2)cc1 | CI | 0 |
[N-]=[N+]=Nc1ccc(CNc2cc(O)nc(O)n2)cc1 | CI | 0 |
N=C1C(=Cc2ccco2)C(=O)N=C2SC=NN12 | CI | 0 |
CC1=NN2C(=N)C(=Cc3ccco3)C(=O)N=C2S1 | CI | 0 |
Cc1nn2c(=O)c([N+](=O)[O-])c(C=Cc3ccccc3)nc2s1 | CI | 0 |
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