smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
N#CC(=Cc1ccc(Br)cc1)C(=O)c1ccccc1 | 0 |
N#CC(=Cc1cccc(F)c1)C(=O)c1ccccc1 | 0 |
N#CC(=Cc1cccc(Cl)c1)C(=O)c1ccccc1 | 0 |
N#CC(=Cc1cccc(Br)c1)C(=O)c1ccccc1 | 0 |
N#CC(=Cc1ccccc1Cl)C(=O)c1ccccc1 | 0 |
N#CC(=Cc1cccc(C#N)c1)C(=O)c1ccccc1 | 0 |
N#CC(=Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1 | 0 |
N#CC(=Cc1ccc(C#N)cc1)C(=O)c1ccccc1 | 0 |
N#CC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 | 0 |
CCOC(=O)c1ccc(CSc2ccccc2)c([N+](=O)[O-])c1 | 0 |
CCOC(=O)c1ccc(CSc2ccc(OC)cc2)c([N+](=O)[O-])c1 | 0 |
CCOC(=O)c1ccc(CSc2ccc(N)cc2)c([N+](=O)[O-])c1 | 0 |
CCOC(=O)c1ccc(CSc2ccccc2)cc1 | 0 |
CCOC(=O)c1ccc(CSc2ccc(OC)cc2)cc1 | 0 |
CCOC(=O)c1ccc(CSc2ccc(N)cc2)cc1 | 0 |
COC(=O)c1ccc(CSc2ccc(OC)cc2)cc1 | 0 |
COC(=O)c1ccc(CSc2ccc(N)cc2)cc1 | 0 |
CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)cc1 | 0 |
CCOC(=O)c1ccc(CS(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1 | 0 |
O=C1C=CC(=CC(O)COC(=O)c2ccccc2)O1 | 0 |
CC(=O)OC(C=C1C=CC(=O)O1)COC(=O)c1ccccc1 | 0 |
COC(=O)C=CC(=O)C=CCOC(=O)c1ccccc1 | 0 |
COC(=O)C=CC(=O)CC(O)COC(=O)c1ccccc1 | 0 |
CCC(COC(C=C1C=CC(=O)O1)COC(=O)c1ccccc1)c1ccccc1 | 0 |
COc1cc(Nc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc(OC)c1OC | 0 |
Cc1nc2ccc(C(F)(F)F)cc2nc1Nc1ccc(Cl)c(Cl)c1.Cl | 0 |
COc1cc(Nc2cnc3cc(C(F)(F)F)ccc3n2)cc(OC)c1OC | 0 |
Clc1cc(Cl)cc(Nc2nc3ccccc3nc2-c2cccs2)c1 | 0 |
COc1cc(Nc2nc3ccccc3nc2-c2cccs2)cc(OC)c1OC | 0 |
Clc1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1Cl | 0 |
FC(F)(F)c1ccc2nc(Nc3ccc(Cl)c(Cl)c3)c(-c3ccccc3)nc2c1 | 0 |
COc1cc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc(OC)c1OC | 0 |
Clc1ccc(CNc2nc3ccccc3nc2-c2cccs2)c(Cl)c1 | 0 |
COc1ccc(CNc2nc3ccccc3nc2-c2cccs2)cc1OC | 0 |
FC(F)(F)c1ccc2nc(NCc3ccccc3)c(-c3ccccc3)nc2c1 | 0 |
COc1ccc(CNc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1OC | 0 |
NC1CCCCC1.O=C(O)C(CP(=O)(O)O)=C(Cl)Cl | 0 |
O=C(O)c1c2c(cc3c(=O)c4ccccc4[nH]c13)CCCC2 | 0 |
Cc1cc2c(=O)cc(-c3ccncc3)oc2c(C(=O)O)c1C | 0 |
Cc1cc2c(=O)cc(-c3ccncc3)oc2c(C(N)=O)c1C | 0 |
Cc1cc2c(=O)c(C)n[nH]c2c(C#N)c1C | 0 |
Cc1cc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2c(C#N)c1C | 0 |
Cc1cc2c(C)n(Cc3ccc(Cl)cc3Cl)nc2c(C#N)c1C | 0 |
Cc1cc2c(CC(=O)O)n[nH]c2c(C(=O)O)c1C | 0 |
Cc1cc2c(C)n(Cc3ccc(Cl)cc3Cl)nc2c(C(=O)O)c1C | 0 |
Cc1cc2c(C)nn(Cc3ccccc3)c2c(C(=O)O)c1C | 0 |
Cc1cc2c(C)nn(Cc3ccc(Cl)cc3)c2c(C#N)c1C | 0 |
Cc1cc2c(C)n(Cc3ccccc3Cl)nc2c(C(=O)O)c1C | 0 |
Cc1cc2c(C)nn(Cc3ccccc3Cl)c2c(C#N)c1C | 0 |
CCOC(=O)Cn1c2ccccc2c(=O)c2cc(C)c(C)c(C#N)c21 | 0 |
N#Cc1c(-c2ccccc2)c(-c2ccccc2)cc2c(=O)c3ccc(Cl)cc3[nH]c12 | 0 |
O=S1(=O)c2ccccc2N=C(c2ccccc2Cl)CC1c1ccc(F)cc1 | 0 |
CC1CC(C2=CC=CCS2)=Nc2ccccc2S1 | 0 |
CCN(CC)CC(=N)N(CC)c1ccccc1 | 0 |
CCN(C(C)=N)c1ccccc1 | 0 |
CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)OCC1=NNC(=O)Cc1ccccc1 | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)C(C#N)C1=C(Cl)C(=O)c2ccccc2C1=O | 0 |
CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)OCC1=NNS(=O)(=O)c1ccc(C)cc1 | 0 |
CCCCNC1=C(C(=O)OCC)C(=NNC(=O)c2ccccc2O)CO1 | 0 |
CCOc1ccccc1NC(=O)C=C1NC(=O)CS1 | 0 |
O=C(C=C1NC(=O)CS1)Nc1ccccc1 | 0 |
CCOC(=O)C1=C(Nc2ccc(Br)cc2)OCC1=NNC(=O)c1ccccc1O | 0 |
CCc1ccccc1NC(=O)CC1NC(=O)CS1 | 0 |
CCOC(=O)C1=C(NC)OCC1=NNC(=O)c1ccccc1O | 0 |
CCOC(=O)C1=C(Nc2ccccc2)OCC1=NNC(=O)Cc1ccccc1 | 0 |
Nc1ccccc1C(=O)C=Cc1ccccc1O | 0 |
CSc1nnc(CCC(=O)Nc2c(C)cccc2C)o1 | 0 |
N#CC(C(=O)Nc1ccccc1)C1=C(Cl)C(=O)c2ccccc2C1=O | 0 |
COc1ccc(-c2[nH]c(=N)n(C)c2SSc2c(-c3ccc(OC)cc3)[nH]c(=N)n2C)cc1.Cl | 0 |
O=[N+]([O-])c1cnn(C2=CNc3ccccc3N=C2)c1 | 0 |
C=C1C(=O)OC2C1CC1OC1(C)CCC=C(C)CCCC(C)C2OC(C)=O | 0 |
C=C1C(OC(=O)C(O)C(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C1CC1CC(=O)C(C)=C(C(OC(C)=O)C2OC(C)=O)C1(C)C | 0 |
CCC12CCC(=O)N3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32 | 0 |
COC(=O)C1=C2Nc3ccccc3C23CCN2CCC(=O)CC(C1)C23 | 0 |
Cc1coc(C)c1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1 | 1 |
O=C1CCCC2(C1)Cc1ccccc1N2 | 0 |
CCOC(=O)NC(=O)c1cn(CCSCCOC(=O)NCCCCCCNC(=O)OCCSCCn2cc(C(=O)NC(=O)OCC)c(=O)n(C)c2=O)c(=O)n(C)c1=O | 0 |
Nc1nc(O)c2c(ncn2CCO)n1 | 0 |
O=C(Nc1nc(O)c2c(ncn2CCOC(=O)c2ccccc2)n1)c1ccccc1 | 0 |
O=C(Nc1nc(S)c2c(ncn2CCOC(=O)c2ccccc2)n1)c1ccccc1 | 0 |
Nc1nc(S)c2c(ncn2CCO)n1 | 0 |
Nc1nc(O)c2c(ncn2CC(O)CO)n1 | 0 |
Nc1nc(S)c2c(ncn2CC(O)CO)n1 | 1 |
O=C(Nc1nc(O)c2c(ncn2CCO)n1)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)OCCn2cnc3nc(NC(=O)c4ccccc4)nc(O)c32)cc1 | 0 |
CS(=O)(=O)OCCn1cnc2nc(NC(=O)c3ccccc3)nc(O)c21 | 0 |
O=C(Nc1nc(S)c2c(ncn2CCO)n1)c1ccccc1 | 0 |
O=C(Nc1nc(O)c2c(ncn2CCNCc2ccccc2)n1)c1ccccc1 | 0 |
N=c1ccn(CCO)c(=O)[nH]1 | 0 |
O=C(Nc1ccn(CCO)c(=O)n1)c1ccccc1 | 0 |
N=c1ccn(CCOC(=O)c2ccccc2)c(=O)[nH]1 | 0 |
O=C(Nc1ccn(CCOC(=O)c2ccccc2)c(=O)n1)c1ccccc1 | 0 |
CN(C)C=Nc1nc(O)c2c(ncn2CCOC(=O)c2ccccc2)n1 | 0 |
O=c1nc(NC2CCCCO2)ccn1CCO | 0 |
Nc1nc(O)c(N=O)c(NCCO)n1 | 0 |
CN(C)C=Nc1ccnc(O)n1.[NaH] | 0 |
O=C(Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1)c1ccccc1 | 0 |
O=C(Nc1nc(O)c2c(ncn2CCI)n1)c1ccccc1 | 0 |
COc1ccc(C(=O)Nc2ccn(CCOC(=O)c3ccc(OC)cc3)c(=O)n2)cc1 | 0 |
Nc1nc2c(c(O)[nH+]1)[n+](CCO)cn2C1OC(CO)C(O)C1O | 0 |
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