smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1ccc(S(=O)(=O)OC(C=O)C(O)C(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
O=C(Nc1nc(O)c2c(ncn2CC(COc2ccccc2)OC(=O)c2ccccc2)n1)c1ccccc1 | 0 |
Nc1nc(O)c2c(ncn2CC(O)COC(=O)c2ccccc2)n1 | 0 |
CC(C)C(=O)Nc1nc(O)c2nc[nH]c2n1 | 0 |
CCC(=O)Nc1nc(O)c2ncn(C3OC(COC(=O)CC)C(OC(=O)CC)C3OC(=O)CC)c2n1 | 0 |
CC(C)C(=O)Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1 | 0 |
N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccn1 | 0 |
CC1CC2=C(C(=O)O1)C(c1ccccc1)Nc1ccccc1N2 | 0 |
CCOC(=O)N1CCN(P(=O)(Nc2ccc3[nH]c(NC(=O)OC)nc3c2)Oc2ccccc2)CC1 | 0 |
OC1CCC(Cl)C2=C1C13CC14OCCC3OC2C4Cl | 0 |
CC1=C(C(=O)Nc2cc(F)c(F)cc2F)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cc(F)c(F)cc2F)=C(C)N1 | 0 |
Cc1cccc(-c2nnc3sc(=Cc4ccc(N(C)C)cc4)c(=O)n23)c1 | 0 |
CC(=NNC(=O)C(N)=O)C(CC(C(=O)Nc1ccccc1C)C(C)=NNC(=O)C(N)=O)C(=O)Nc1ccccc1C | 0 |
Cc1nc(Nc2ccccc2)sc1C(=O)NNC(N)=O | 0 |
CC1=C(C(=O)Nc2cccc(Cl)c2)C(c2ccccc2O)C(C(=O)Nc2cccc(Cl)c2)=C(C)N1 | 0 |
Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)NNC(=S)NN | 0 |
Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CC1=C(C(=O)Nc2cc(F)c(F)cc2F)C(c2ccc3c(c2)OCO3)C(C(=O)Nc2cc(F)c(F)cc2F)=C(C)N1 | 0 |
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccco2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 | 0 |
COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccc(N(C)C)cc1 | 0 |
CCc1cccc(C)c1NC(=O)CC1Sc2ccccc2NC1=O | 0 |
O=c1c(=Cc2ccc3c(c2)OCO3)sc2nnc(Cc3ccccc3)n12 | 0 |
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccccc2F)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1 | 0 |
CC(=O)Nc1ccc(C=c2sc3nnc(C=Cc4ccccc4)n3c2=O)cc1 | 0 |
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC(C(=O)Nc1ccccc1C)C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1ccccc1C | 0 |
O=c1c(=Cc2ccc3c(c2)OCO3)sc2nnc(-c3ccco3)n12 | 0 |
CN(C)c1ccc(C=c2sc3nnc(-c4cccnc4)n3c2=O)cc1 | 0 |
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccc3c(c2)OCO3)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 | 0 |
Cc1cccc(-c2nnc3sc(=Cc4ccc5c(c4)OCO5)c(=O)n23)c1 | 0 |
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccc(O)cc2)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1 | 0 |
COc1ccccc1NC(=O)C(CC(C(=O)Nc1ccccc1OC)C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CCc1cccc(CC)c1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2c(CC)cccc2CC)C1c1ccc([N+](=O)[O-])cc1 | 0 |
CC1=C(C(=O)Nc2cc(F)c(F)cc2F)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2ccccc2C(F)(F)F)=C(C)N1 | 0 |
CC1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccco2)C(C(=O)Nc2ccc(Cl)c(Cl)c2)=C(C)N1 | 0 |
Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)c(C)c1 | 0 |
Cc1ccc(-c2nnc3sc(=Cc4ccc(N(C)C)cc4)c(=O)n23)cc1 | 0 |
CCc1cccc(CC)c1NC(=O)C1=CNC(C)=C(C(=O)Nc2c(CC)cccc2CC)C1c1ccc(O)c(OC)c1 | 0 |
CC1=C(C(=O)Nc2c(C)cccc2C)C(c2ccccc2Cl)C(C(=O)Nc2c(C)cccc2C)=C(C)N1 | 0 |
CCOc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OCC)C1c1ccc([N+](=O)[O-])cc1 | 0 |
CCOc1ccc(NC(=O)C2=C(C)NC(C)=C(C(=O)Nc3ccc(OCC)cc3)C2c2ccccc2)cc1 | 0 |
CC1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccc(Cl)c(Cl)c2)=C(C)N1 | 0 |
CC1=C(C(=O)Nc2cccc(Cl)c2)C(c2ccccc2F)C(C(=O)Nc2cccc(Cl)c2)=C(C)N1 | 0 |
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC(C(=O)NCc1ccccc1)C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCc1ccccc1 | 0 |
COc1cc(C2C(C(=O)Nc3ccc([N+](=O)[O-])cc3)=C(C)NC(C)=C2C(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O | 0 |
CC1=C(C(=O)Nc2cc(F)c(F)cc2F)C(c2ccc(N(C)C)cc2)C(C(=O)Nc2cc(F)c(F)cc2F)=C(C)N1 | 0 |
CCc1cccc(C)c1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2c(C)cccc2CC)C1c1ccc([N+](=O)[O-])cc1 | 0 |
CCOc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OCC)C1c1cccc([N+](=O)[O-])c1 | 0 |
CN(C)c1ccc(C=c2sc3nnc(-c4ccco4)n3c2=O)cc1 | 0 |
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 | 0 |
O=c1c(=Cc2ccccc2[N+](=O)[O-])sc2nnc(-c3ccco3)n12 | 0 |
COc1ccccc1NC(=O)C(CC(C(=O)Nc1ccccc1OC)C(C)=NNC(=O)c1ccccc1O)C(C)=NNC(=O)c1ccccc1O | 0 |
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2F)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 | 0 |
CN(C)c1ccc(C=c2sc3nnc(Cc4ccccc4)n3c2=O)cc1 | 0 |
COC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Br | 1 |
COC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Cl | 1 |
COC1N(C2CC(N=[N+]=[NH2+])C(CO)O2)C(=O)NC(=O)C1(C)I | 1 |
COC1N(C2C=CC(CO)O2)C(=O)NC(=O)C1(C)Br | 0 |
COC1N(C2C=CC(CO)O2)C(=O)NC(=O)C1(C)Cl | 1 |
COC1N(C2C=CC(CO)O2)C(=O)NC(=O)C1(C)I | 1 |
CC1(O)N2CCCC1(c1ccccc1)CC2 | 0 |
Cc1ccccc1C1OC(=O)c2ccccc21 | 0 |
O=C1CC2C(CN(OCc3ccccc3)C2COC(=O)c2ccccc2)O1 | 0 |
CCCCCCCCCCCCCCCCC(c1ccc(O)c(C(=O)O)c1)c1ccc(O)c(C(=O)O)c1.N | 0 |
CCC1=C(C)C2=[N+]3C1=CC1=C(C)C(CC)=C4C(C=O)=C5C(C)=C(CC)C6=[N+]5[Ni-2]3([NH+]3C(=C6)C(C)=C(CC)C3=C2)[NH+]14 | 0 |
CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)CC1C | 1 |
O=C1N[Se](=O)c2ccccc21 | 1 |
CN(C)C=Nc1ccn(CCO)c(=O)n1 | 0 |
c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1 | 0 |
CSc1nc(-c2ccccc2)nc(N2CCOCC2)[s+]1.[IH2+] | 0 |
CN.CN1C(=O)[NH+](C)[B-]2([NH+](C)C1=O)[NH+](C)C(=O)N(C)C(=O)[NH+]2C | 0 |
CCOC(=O)NC(=O)c1cn(CCCOC(=O)NCCCCCCNC(=O)OCCCn2c(=O)c(C(=O)NC(=O)OCC)cn(C)c2=O)c(=O)n(C)c1=O | 0 |
CCOC(=O)c1c[nH]c2c(ccc3ncccc32)c1=O | 0 |
O=C(O)c1c[nH]c2c(ccc3ncccc32)c1=O | 0 |
O=c1cc[nH]c2c1ccc1ncccc12 | 0 |
CCOC(=O)c1cnc2c(ccc3ncccc32)c1OCC | 0 |
CCOC(=O)c1cnc2c(ccc3ncccc32)c1Cl | 0 |
Nc1nc(CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2cccc3ccccc23)n1 | 0 |
COc1ccc(C(=NNC(=O)NN)C(c2ccc(OC)cc2)C2(O)CNc3c(Cl)cc(Cl)cc32)cc1 | 0 |
Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCC(=O)Nc2cccc(C(F)(F)F)c2)n1 | 0 |
CCc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2CC)C1c1ccccc1Cl | 0 |
CCc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2CC)C1c1ccc(NC(C)=O)cc1 | 0 |
CC(=O)Nc1ccc(C=c2sc3nnc(-c4cccnc4)n3c2=O)cc1 | 0 |
Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)Nc1cccc2c(O)nnc(O)c12 | 0 |
Cc1nc(Nc2ccccc2)sc1C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
Cc1nc(Nc2ccccc2)sc1C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C | 0 |
CCc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2c(CC)cccc2CC)C1c1ccc2c(c1)OCO2 | 0 |
CC1=C(C(=O)Nc2cccc(Cl)c2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cccc(Cl)c2)=C(C)N1 | 0 |
CCOc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O | 0 |
CCOc1ccc(NC(=O)C2=C(C)NC(C)=C(C(=O)Nc3ccc(OCC)cc3)C2c2ccc(O)c(OC)c2)cc1 | 0 |
Cc1nc(Nc2ccccc2)sc1C(=O)CC(=O)C(=O)NC1C2CC3CC(C2)CC1C3 | 0 |
Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)NNC(=O)C(=O)NN | 0 |
Cc1cccc(C(C)C)c1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=O)C1=O | 0 |
CCOc1ccc(NC(=O)CCc2nnc(SC)o2)cc1 | 0 |
CCOC(=O)C1=C(Nc2ccccc2)SCC1=NNC(=O)Cc1ccccc1 | 0 |
O=C(C=Cc1ccccc1O)c1ccccc1Cl | 0 |
O=C(C=Cc1ccccc1O)c1ccc([N+](=O)[O-])cc1 | 0 |
CCOC(=O)C1=C(NC(C)(C)C)OCC1=NNC(=O)Cc1ccccc1 | 0 |
CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)OCC1=NNS(=O)(=O)c1ccc(C)cc1 | 0 |
Cc1ccccc1NC(=O)C(=O)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
CCOC(=O)C1=C(Nc2cccc3ccccc23)OCC1=NNC(=O)c1ccccc1O | 0 |
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