smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1NC(=S)NC1=Cc1ccc(Br)s1 | 0 |
O=C1C(=Cc2ccc(Br)s2)NC(=S)N1c1ccccc1 | 0 |
O=C1NC(=S)NC1=Cc1ccc(Sc2ccccc2C(=O)O)s1 | 0 |
O=C(O)c1ccccc1Sc1ccc(C=C2NC(=S)N(c3ccccc3)C2=O)s1 | 0 |
O=C1NC(=S)NC1=Cc1cc2c(=O)c3ccccc3sc2s1 | 1 |
O=C1C(=Cc2cc3c(=O)c4ccccc4sc3s2)NC(=S)N1c1ccccc1 | 0 |
O=C1C(=Cc2ccc(Br)s2)NC(=S)N1CN1CCOCC1 | 0 |
O=C1C(=Cc2ccc(Br)s2)NC(=S)N1CN1CCCCC1 | 0 |
CC(=O)OCC1OC(SC2=NC(=Cc3ccc(Br)s3)C(=O)N2c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(SC2=NC(=Cc3ccc(Br)s3)C(=O)N2CN2CCOCC2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(SC2=NC(=Cc3cc4c(=O)c5ccccc5sc4s3)C(=O)N2c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COC(=O)c1cncc2c1CC1C3(C(=O)OC)C=NC(C4C(CO)=CCC43)C21C | 0 |
CCCc1cc(O)c2c(C)c3[nH]c4ccc(Cl)cc4c3c(C)c2n1.CS(=O)(=O)O | 0 |
CCOC(=O)CCCc1cc(O)c2c(C)c3[nH]c4ccc(Cl)cc4c3c(C)c2n1.CS(=O)(=O)O | 0 |
CCOC(=O)CCc1c(C)nc2c(C)c3c([nH]c4ccc(Cl)cc43)c(C)c2c1O | 0 |
CCC(=O)c1ccc2[nH]c3c(C)c4c(O)cc(C)nc4c(C)c3c2c1 | 0 |
CCN(CC)CCOc1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1 | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(OCCN2CCCC2)cc1 | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CCC1(c2ccc(N3C(=O)c4cccc5cc([N+](=O)[O-])cc(c45)C3=O)cc2)CCC(=O)NC1=O | 0 |
CC(C)=CCCC(C)=CCCC1(C)OC(=O)C2CC21 | 0 |
CC(C)=CCOC(=O)C(C)=[N+]=[N-] | 0 |
COCCOC(=O)C(C)=[N+]=[N-] | 0 |
CC1(C)OCC(COC(=O)C=[N+]=[N-])O1 | 0 |
CC1(C)OC2OC(COC(=O)C=[N+]=[N-])C3OC(C)(C)OC3C2O1 | 0 |
[N-]=[N+]=CC(=O)OCC1SCCCS1 | 0 |
[N-]=[N+]=CC(=O)OC1CCOCC1 | 0 |
[N-]=[N+]=CC(=O)OCCCN=[N+]=[N-] | 0 |
[N-]=[N+]=CC(=O)OCCCCl | 0 |
[N-]=[NH+]CC(=O)OC(COCc1ccccc1)COCc1ccccc1 | 0 |
[N-]=[N+]=CC(=O)OC(CCl)CCl | 0 |
[N-]=[N+]=CC(=O)OC1CCc2ccccc21 | 0 |
[N-]=[N+]=CC(=O)OC1Cc2ccccc2C1 | 0 |
CC(C)=CCCC1(C)C2COC(=O)C21 | 0 |
CC(C)=CCCC(C)=CCCC1(C)C2COC(=O)C21 | 0 |
O=C1CC23CC4CC(CC(C4)C2O1)C3 | 0 |
O=C1CC2C3CC4CC(C3)CC2(C4)O1 | 0 |
CC1=CCOC(=O)CCC(C)=CCC1 | 0 |
CCOc1cc2c(cc1O)C(=O)CC1C2CCC2(C)C(O)CCC12 | 0 |
CCC(C)(C)OC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | 0 |
CC(=O)OC=C1CC2C3CCC4CC(C(C)=O)CCC4(C)C3CCC2(C)C1=O | 0 |
CC(=O)OC1CCC2C3CCc4c(C)ccc(OS(=O)(=O)c5ccccc5)c4C3CCC12C | 0 |
CC(=O)Oc1cc(C)c2c(c1)CCC1C3CCC(OC(C)=O)C3(C)CC(O[N+](=O)[O-])C21O | 0 |
CC(=O)OC1CC2C(CCC3(C)C(OC(C)=O)CCC23)c2c(OS(=O)(=O)c3ccccc3)ccc(C)c21 | 0 |
Nc1nc(N)c2c(-c3ccccc3)ccnc2n1 | 0 |
CSCCC(NC(=O)Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1 | 0 |
[N-]=[N+]=Nc1ccc2c(c1)Sc1ccccc1N2CCCCN1CCN(Cc2ccc(C(=O)c3ccc(CSCC(N)C(=O)O)cc3)cc2)CC1 | 0 |
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC)cc1 | 0 |
C=CCOc1ccc(C2C(C(=O)OCC)C(=O)CC(C)(O)C2C(=O)OCC)cc1OC | 0 |
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(N(C)C)cc1 | 0 |
CCOC(=O)C1C(=O)CC(O)(c2ccccc2)C(C(=O)OCC)C1c1ccc(OC)cc1 | 0 |
COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(N(C)C)cc1 | 0 |
CCOC(=O)C1C(=O)CC(O)(OCC)C(C(=O)OCC)C1c1ccc(OC)cc1 | 0 |
CCOC(=O)C1C(=O)CC(O)(c2ccccc2)C(C(=O)OCC)C1c1ccc(N(C)C)cc1 | 0 |
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(O)c(OC)c1 | 0 |
C=CCOc1ccc(C2C(C(=O)OC)C(=O)CC(O)(c3ccccc3)C2C(=O)OC)cc1OC | 0 |
N#CC12CNCC1CN=N2 | 0 |
Br.C=CCN1CC2CN=NC2(C#N)C1 | 0 |
CC(=O)CCN1CC2CN=NC2(C#N)C1 | 0 |
CCc1n[nH]c(=O)[nH]1 | 0 |
Cc1nnc(CC#N)n1NC(=O)CC#N | 0 |
CC(=O)n1nc(-c2ccc3ccccc3c2)nc1C | 0 |
Cc1ccc(-c2n[nH]c(CC#N)n2)cc1 | 0 |
N#CCc1nc(-c2ccccc2)n[nH]1 | 0 |
N#CCc1nc(Cc2ccccc2)n[nH]1 | 0 |
CCOC(=O)NN=C(CC)OCC | 0 |
CCOC(=O)NNC(=N)Cc1ccccc1 | 0 |
CCOC(=O)NNC(=N)c1cccc(Br)c1 | 0 |
CCOC(=O)NNC(=N)c1cccc([N+](=O)[O-])c1 | 0 |
C=CCOc1ccc(C(N=Nc2ccccc2)=NNC(=O)c2ccccc2)cc1OC | 0 |
C=CCOc1ccc(C(N=Nc2ccc(C)cc2)=NNC(=O)c2ccccc2)cc1OC | 0 |
C=CCOc1ccc(C(N=Nc2ccc([N+](=O)[O-])cc2)=NNC(=O)c2ccccc2)cc1OC | 0 |
C=CCOc1ccc(C(N=Nc2ccc(Cl)cc2)=NNC(=O)c2ccccc2)cc1OC | 0 |
O=C(CC(=O)N1N=C(N2CCCCC2)CC1c1ccccc1)Nc1ccccc1 | 0 |
Cc1ccc(NC(=O)CC(=O)N2N=C(N3CCCCC3)CC2c2ccccc2)cc1 | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(N3CCCCC3)CC2c2ccccc2)cc1 | 0 |
O=C(CC(=O)N1N=C(N2CCCCC2)CC1c1ccccc1)Nc1ccc(Cl)cc1 | 0 |
CCOc1ccc(N=NC2C(=O)N(C(=O)CC(=O)Nc3ccccc3)N=C2C)cc1 | 0 |
CCOc1ccc(N=NC2C(=O)N(C(=O)CC(=O)Nc3ccc(C)cc3)N=C2C)cc1 | 0 |
CCOc1ccc(N=NC2C(=O)N(C(=O)CC(=O)Nc3ccccc3OC)N=C2C)cc1 | 0 |
CCOc1ccc(N=NC2C(=O)N(C(=O)CC(=O)Nc3ccc(Cl)cc3)N=C2C)cc1 | 0 |
CCOc1ccccc1N=NC1C(=O)N(C(=O)CC(=O)Nc2ccccc2C)N=C1C | 0 |
CCOc1ccccc1N=NC1C(=O)N(C(=O)CC(=O)Nc2ccccc2OC)N=C1C | 0 |
CCOc1ccccc1N=NC1C(=O)N(C(=O)CC(=O)Nc2ccccc2Cl)N=C1C | 0 |
Cc1ccc(N=Nc2c(C)nn(C(=O)CC(=O)Nc3ccccc3)c2C)cc1C | 0 |
COc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccc(C)c(C)c3)c2C)cc1 | 0 |
Cc1ccc(N=Nc2c(C)nn(C(=O)CC(=O)Nc3ccc(Cl)cc3)c2C)cc1C | 0 |
Cc1cccc(N=Nc2c(C)nn(C(=O)CC(=O)Nc3ccccc3)c2C)c1 | 0 |
Cc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3cccc(C)c3)c2C)cc1 | 0 |
COc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3cccc(C)c3)c2C)cc1 | 0 |
Cc1cccc(N=Nc2c(C)nn(C(=O)CC(=O)Nc3ccc(Cl)cc3)c2C)c1 | 0 |
CCC1(CC2CC3(C(=O)OC)c4[nH]c5ccccc5c4CCN3C2=O)COC2(CCCCC2)O1 | 0 |
C=C(CC)CC1CC2(C(=O)OC)c3[nH]c4ccccc4c3CCN2C1=O | 0 |
CCC1(CC2CC3(C(=O)OC)c4[nH]c5ccccc5c4CCN3C2=S)COC2(CCCCC2)O1 | 0 |
COC(=O)C1(c2ccc(N(C)C)cc2OC)CCCN(C(=O)Oc2ccccc2[N+](=O)[O-])CCc2c1[nH]c1ccccc21 | 0 |
COc1ccc(S(=O)(=O)n2c3c(c4ccccc42)C2C(CCCN2C(=O)CS(=O)c2ccc(C)cc2)C(Cl)C3)cc1 | 0 |
CCC12C=CC(=S)N(CCSc3ccccc3)C1c1c(n(S(=O)(=O)c3ccc(OC)cc3)c3ccccc13)CC2 | 0 |
CCC12CCC(=S)N(CCSc3ccccc3)C1c1c(n(S(=O)(=O)c3ccc(OC)cc3)c3ccccc13)CC2 | 0 |
COC(=O)C12CCC(=O)N1C(C(=O)O)Cc1c2[nH]c2ccccc12 | 0 |
COC(=O)C1c2c(c3ccccc3n2C(=O)OC)CCN2CCC1C(S(=O)(=O)c1ccccc1)C2=O | 1 |
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