smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(O)CCC(NC(=O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1)C(=O)O | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc(CN(C)C)c1O.Cl | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(O)cc2)cc(CN(C)C)c1O.Cl | 0 |
CN(C)Cc1cc(C(=O)C=Cc2cccc(Cl)c2)cc(CN(C)C)c1O.Cl | 0 |
Cl.O=C(C=Cc1ccccc1)c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1 | 0 |
O=C(C=Cc1ccc(C=CC(=O)c2ccc(O)cc2)cc1)c1ccc(O)cc1 | 0 |
Nc1ncnc2oc(-c3cccs3)nc12 | 0 |
CCc1nc(N)c2nc(-c3cccs3)oc2n1 | 0 |
Nc1nc(-c2ccccc2)nc2oc(-c3cccs3)nc12 | 0 |
N#Cc1ccc(-c2nc3c(N)ncnc3o2)cc1 | 0 |
CCc1nc(N)c2nc(-c3ccc(C#N)cc3)oc2n1 | 0 |
N#Cc1ccc(-c2nc3c(N)nc(-c4ccccc4)nc3o2)cc1 | 0 |
C=C1CC2C(C)C(=O)CCC2(C)C2=C1C1CCC(C(C)CCC(=C)C(C)C(=O)O)C1(C)CC2=O | 0 |
C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(=O)C(C)C1CC3=O)C(C)C(=O)O | 0 |
C=C1CC2OC3C4C(CC(C)C(OC(C)=O)C24)C(C)COC3(C)C(OC(=O)CCCCCCC)CC1O | 0 |
C=C1CC2OC3C4C(CC(C)C(OC(C)=O)C24)C(C)COC3(C)C(OC(=O)CCCCCCC)CC1=O | 0 |
C=C1CC2OC3C4C(CC(C)C(OC(C)=O)C24)C(C)COC3(C)C(OC(C)=O)CC1O | 0 |
O=C1C=CC(=O)C(CNc2ccc(C(=O)OC34CC5CC(CC(C5)C3)C4)cc2)=C1 | 0 |
COC(=O)c1ccc(CCc2cc(O)ccc2O)cc1 | 0 |
Cc1cc(S(=O)(=O)n2cc[nH]c2=O)c(S)cc1Cl | 0 |
Cc1ccc(NC(=O)c2cc(S(=O)(=O)n3cc[nH]c3=O)c(S)cc2Cl)cc1 | 0 |
O=C(Nc1ccccc1)c1cc(S(=O)(=O)n2cc[nH]c2=O)c(S)cc1Cl | 0 |
CSc1cc(Cl)c(C)cc1S(=O)(=O)n1cc[nH]c1=O | 0 |
CCCCNC(=O)c1cc(S(=O)(=O)n2cc[nH]c2=O)c(SC)cc1Cl | 0 |
CSc1cc(Cl)c(C(=O)Nc2ccccc2)cc1S(=O)(=O)n1cc[nH]c1=O | 0 |
Cc1cc2c(cc1Cl)Sc1nccn1S2(=O)=O | 1 |
N#Cc1cc2c(cc1Cl)Sc1nccn1S2(=O)=O | 0 |
CCCCNC(=O)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O | 0 |
O=C(Nc1ccccc1)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O | 0 |
Cc1ccc(NC(=O)c2cc3c(cc2Cl)Sc2nccn2S3(=O)=O)cc1 | 0 |
Cc1cc(S(=O)(=O)N2CCNC2=O)c(S)cc1Cl | 1 |
O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCNC2=O)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nc3ccccc3[nH]2)c(S)cc1Cl | 0 |
Cc1ccc2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)[nH]c2c1 | 0 |
Cc1cc2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)[nH]c2cc1C | 0 |
CCCc1cc(=O)oc2c(C=O)c(O)cc(O)c12 | 0 |
[N-]=[N+]=Nc1cc(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1 | 0 |
[N-]=[N+]=NC1=C(C(=O)c2ccccc2)C(=O)c2cccc3cccc1c23 | 0 |
[N-]=[N+]=Nc1cc(O)nc2ccccc12 | 0 |
Cc1nc2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c2o1 | 0 |
O=C1C(=CNc2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 | 0 |
Cn1c(=O)c2c(-c3ccccc3)onc2n(C)c1=O | 0 |
CN1C(=O)C(=CNc2ccccc2[N+](=O)[O-])C(=O)N(C)C1=O | 0 |
O=c1cc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n(-c2ccccc2)c(=O)n1-c1ccccc1 | 0 |
CCCCC1(N=[N+]=[N-])C(=O)C2C=CC=C3c4ccccc4N(C1=O)C32 | 0 |
Cn1c(N=[N+]=[N-])cc(=O)n(C)c1=O | 0 |
Cn1c(N=[N+]=[N-])c([N+](=O)[O-])c(=O)n(C)c1=O | 0 |
Cc1nc2c(=O)n(C)c(=O)n(C)c2o1 | 0 |
O=c1c2nc(-c3ccccc3)oc2n(-c2ccccc2)c(=O)n1-c1ccccc1 | 0 |
Oc1nc2ccccc2c2oc(-c3ccccc3)nc12 | 0 |
O=c1c2c(-c3ccccc3)onc2n(-c2ccccc2)c(=O)n1-c1ccccc1 | 0 |
Cn1c(=O)[c-]2c(no[n+]2=O)n(C)c1=O | 0 |
CN1C(=O)C(=CNc2ccccc2Cl)C(=O)N(C)C1=O | 0 |
O=C1C(=CNc2ccccc2Cl)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 | 0 |
Cn1c(=O)c([N+](=O)[O-])c(N=[N+]=[N-])c2ccccc21 | 0 |
Cn1c(=O)c2c(no[n+]2[O-])c2ccccc21 | 0 |
O=c1c2c(no[n+]2[O-])c2ccccc2n1-c1ccccc1 | 0 |
CN1C(=O)C(=CNc2ccc(Cl)cc2Cl)C(=O)N(C)C1=O | 0 |
[N-]=[N+]=NC1=C(N=[N+]=[N-])c2cccc3cccc(c23)C1=O | 0 |
Cn1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)n(C)c1=O | 0 |
Cn1c(=O)c2nc(-c3ccccc3)oc2n(C)c1=O | 0 |
CC(=O)C1=C(N=[N+]=[N-])c2cccc3cccc(c23)C1=O | 0 |
CC(=O)c1c(N=[N+]=[N-])c2cccc3c2n(c1=O)CCC3 | 0 |
Cc1nc2c(O)nc3ccc(Cl)cc3c2o1 | 0 |
Oc1nc2ccc(Cl)cc2c2oc(-c3ccccc3)nc12 | 0 |
COC(=O)c1ccc(NCC2=CC(=O)c3ccccc3C2=O)cc1 | 0 |
CN(C)CC(=O)N1CC(COS(C)(=O)=O)c2ccc(O)cc21 | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc(N)cc43)[nH]c2c(OC)c1OC | 0 |
C[N+](C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC2CCl.[Cl-] | 0 |
COC(=O)C=C1N=C(N(C)N=Cc2ccccc2)NC1=O | 0 |
CC=CC1C2C(=O)C3(Cl)C(C=CC)C3C(=O)C12Cl | 0 |
O=C1C2C(c3ccccc3)C2(Cl)C(=O)C2C(c3ccccc3)C12Cl | 0 |
COC(=O)c1sc2c(Cl)c(Cl)sc2c1Cl | 0 |
Cl.O=C(O)C(CCCC1C(=O)OC(c2ccccc2)C(c2ccccc2)N1C(=O)OCc1ccccc1)NC(c1ccccc1)C(O)c1ccccc1 | 0 |
O=C1C(Br)=C(C2=CC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C=C2)C(=O)C(Br)=C1C1=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=C1 | 0 |
CCC(=NO)c1ccc(Br)s1 | 0 |
CCON=C(CC)c1ccc(Br)s1 | 0 |
C1CCC2(CC1)OCC1OC(OC3OC4COC5(CCCCC5)OC4C4OC5(CCCCC5)OC34)C3OC4(CCCCC4)OC3C1O2 | 0 |
CCSc1sc(=Nc2ccc(N=c3sc(C)c(SC)s3)cc2)sc1-c1ccc(C)cc1 | 0 |
CSC1=C(C)SC(=Cc2ccc(C=C3SC(C)=C(SC)S3)cc2)S1 | 0 |
COC(=O)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C(=O)OC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.COC(=O)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C(=O)OC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
N=C1N(S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(c2ccccc2)C1(c1ccccc1)c1ccccc1 | 0 |
N#CC(c1ccccc1)(c1ccccc1)C(c1ccccc1)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1 | 0 |
O=C(Cn1nc(Br)c(Br)c1Br)c1ccccc1 | 0 |
CC1=Nn2c(nc3sc4c(c3c2=O)CCCC4)SC1 | 0 |
O=c1c2c3c(sc2nc2n1NC=NN2)CCCC3 | 0 |
Cc1c(C(=O)Nc2ccccc2)nnn1-c1ccnc2cc(C(F)(F)F)ccc12 | 0 |
Cc1cc(-n2nnc(C(=O)O)c2-c2ccccc2)c2ccc(Cl)cc2n1 | 0 |
CCC1(CC)CC(=NNS(=O)(=O)c2ccc(C)cc2)C1 | 0 |
CCN(CC)CCOC(=O)c1nc(O)nc(O)c1N | 0 |
CCCCCCOC(=O)c1nc(O)nc(O)c1N | 0 |
Nc1c(O)nc(O)nc1C(=O)OCc1ccccc1 | 0 |
CC(=O)Nc1c(O)nc(O)nc1C(=O)O | 0 |
CCCCCCOC(=O)c1[nH]c(=O)n(CCCCCC)c(=O)c1N | 0 |
Nc1c(S)nc(O)nc1C(=O)O | 0 |
CCCCCCOC(=O)c1[nH]c(=O)n(CCCCCC)c(=O)c1NC(=O)CNc1ccc2c(=O)c3ccccc3[nH]c2c1 | 0 |
C#CC(O)Cc1ccc(OC)c2occc12 | 0 |
Cc1ccc(S(=O)c2sccc2C=O)cc1 | 0 |
COc1ccc(C2CC(=O)CC(c3ccc(OC)cc3)C23C(=O)CCCC3=O)cc1 | 0 |
O=C1CC(c2ccco2)C2(C(=O)CCCC2=O)C(c2ccco2)C1 | 0 |
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