smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1cc(C)c(-n2[nH]c(=O)n(C)c2=O)c(C)c1 | 0 |
COC(=O)N1N=C(c2ccccc2)C1c1ccccc1 | 0 |
CC(C)(C)n1c(=O)[nH]n(C2NN=Cc3cccc4cccc2c34)c1=O | 0 |
COc1ccccc1-n1c(=O)n(C)c(=O)n1C(C)(C)C | 0 |
Cc1c(C)c(C)c(-n2c(=O)n(C)c(=O)n2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(C)c1C | 0 |
COc1cc(OC)c(-n2[nH]c(=O)n(C)c2=O)c(OC)c1 | 0 |
Cc1c(C)c(C)c(Cn2[nH]c(=O)n(C)c2=O)c(C)c1C | 0 |
Cc1c(C)c(C)c(-n2c(=O)n(C)c(=O)n2-n2c(=O)n(C)c(=O)n2-c2c(C)c(C)c(C)c(C)c2C)c(C)c1C | 0 |
COC1c2cccc3cccc(c23)C1n1[nH]c(=O)n(C(C)(C)C)c1=O | 0 |
CN=C(n1ccnc1)n1ccnc1 | 0 |
CC(C)(Cc1ccccc1)N1C(=O)N1C(C)(C)Cc1ccccc1 | 0 |
CC1(C)N=[N+]([O-])C1(C)C | 0 |
O=C1N=NC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 0 |
CC1(C)[N+]([O-])=[N+]([O-])C1(C)O | 0 |
CC1(C)[N+]([O-])=[N+]([O-])C1(C)C | 0 |
O=C(Nc1c(O)nc(O)nc1NCC(O)C(O)C(O)CO)c1ccc(S(=O)(=O)F)cc1 | 0 |
COc1c(Cl)cc(C(=CCC(=O)O)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O | 0 |
Cc1ccc(NC(=O)c2ccccc2)c(=O)o1 | 0 |
Cc1ccc(NC(=O)c2cnccn2)c(=O)o1 | 0 |
Cc1cc(C)c(NC(=O)c2ccccc2)c(=O)o1 | 0 |
Cc1cc(C)c(NC(=O)c2cnccn2)c(=O)o1 | 0 |
Cc1cc(C(C)(C)C)oc(=O)c1NC(=O)c1ccccc1 | 0 |
O=C(Nc1ccc(-c2ccccc2)oc1=O)c1ccccc1 | 0 |
Cc1cc(-c2ccccc2)oc(=O)c1NC(=O)c1ccccc1 | 0 |
CC(=O)N(C(C)=O)c1c(C)cc(-c2ccccc2)oc1=O | 0 |
Cc1cc(-c2ccccc2)oc(=O)c1NC(=O)c1cnccn1 | 0 |
O=C(Nc1ccc(-c2ccco2)oc1=O)c1ccccc1 | 0 |
Cc1cc(-c2ccco2)oc(=O)c1NC(=O)c1ccccc1 | 0 |
Cc1cc(-c2ccco2)oc(=O)c1NC(=O)c1cnccn1 | 0 |
O=C(Nc1ccc(-c2cccs2)oc1=O)c1ccccc1 | 0 |
CC(=O)N(C(C)=O)c1ccc(-c2cccs2)oc1=O | 0 |
O=C(Nc1ccc(-c2cccs2)oc1=O)c1cnccn1 | 0 |
Cc1cc(-c2cccs2)oc(=O)c1NC(=O)c1ccccc1 | 0 |
CC(=O)N(C(C)=O)c1c(C)cc(-c2cccs2)oc1=O | 0 |
Cc1cc(-c2cccs2)oc(=O)c1NC(=O)c1cnccn1 | 0 |
O=C(Nc1ccc(-c2ccccn2)oc1=O)c1ccccc1 | 0 |
Cc1cc(-c2ccccn2)oc(=O)c1NC(=O)c1ccccc1 | 0 |
COc1ccc(-c2cc(NC(=O)c3ccccc3)c(=O)oc2C)cc1 | 0 |
COc1ccc(-c2cc(NC(=O)c3cnccn3)c(=O)oc2C)cc1 | 0 |
COc1ccc(-c2c(C)oc(=O)c(NC(=O)c3ccccc3)c2C)cc1 | 0 |
O=C(Nc1cc2c(oc1=O)CCC2)c1cnccn1 | 0 |
O=C(Nc1cc2c(oc1=O)CCCCC2)c1ccccc1 | 0 |
O=C(Nc1cc2c(oc1=O)CCCCC2)c1cnccn1 | 0 |
O=C(Nc1cc2c(oc1=O)CCCCCC2)c1ccccc1 | 0 |
O=C(Nc1cc2c(oc1=O)CCCCCC2)c1cnccn1 | 0 |
Cc1c2c(oc(=O)c1NC(=O)c1ccccc1)CCCCCC2 | 0 |
Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O | 0 |
O=C(NCCN(CCNC(=O)c1cccc(=O)n1O)CCNC(=O)c1cccc(=O)n1O)c1cccc(=O)n1O | 0 |
Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2cccc(=O)n2O)c(O)c1=O | 0 |
O=C(NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 0 |
O=C(NCCN(CCNC(=O)c1cccc(=O)n1O)CCN(CCNC(=O)c1cccc(=O)n1O)CCNC(=O)c1cccc(=O)n1O)c1cccc(=O)n1O | 0 |
CNC(=O)c1ccc(C(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c(O)c1O | 0 |
Cn1ccc(C(=O)N2CCSC2=S)c(OCc2ccccc2)c1=O | 0 |
O=C(c1cccc(OCc2ccccc2)c1OCc1ccccc1)N1CCSC1=S | 0 |
Cn1ccc(C(=O)NCCCCCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O | 0 |
Cn1ccc(C(=O)NCCOCCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O | 0 |
O=C(NCCCN(CCCCN(CCCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)C(=O)c1cc(S(=O)(=O)O)cc(O)c1O)C(=O)c1cc(S(=O)(=O)O)cc(O)c1O)c1cc(S(=O)(=O)O)cc(O)c1O | 0 |
COc1nc(N(C)C)nc2c1n(C)c[n+]2C.[Cl-] | 0 |
CNc1nc(OC)c2c(n1)[n+](C)cn2C.[Cl-] | 0 |
COc1nc(N)nc2c1n(C)c[n+]2C.[Cl-] | 0 |
CN(C(=O)c1ccc2c(c1)sc1c(=O)n(C)c3ccccc3c12)c1ccccc1 | 0 |
CN(C(=O)c1cc2c(s1)sc1c(=O)n(C)c3ccccc3c12)c1ccccc1 | 0 |
Nc1c2ccccc2nc2c1ccc1ncccc12 | 0 |
COC(=O)C1=CC(=O)OC1(OO)c1ccccc1 | 0 |
COC(=O)C1=C(C(=O)OC)C(OO)(c2ccccc2)OC1=O | 0 |
COC(=O)C1=C(C(=O)OC)C(Cc2ccccc2)(OO)OC1=O | 0 |
COC(=O)C1=CC(=O)OC1(OO)c1ccc(Br)cc1 | 0 |
COc1ccc(NC(CS(=O)c2ccc(C)cc2)C(F)(F)F)cc1 | 0 |
COc1ccc(NC(C(c2ccccc2)S(=O)c2ccc(C)cc2)C(F)(F)F)cc1 | 0 |
Cc1ccc(S(=O)C=C(NC(=O)OCc2ccccc2)C(F)(F)F)cc1 | 0 |
COc1ccc(N=C(CS(=O)c2ccc(C)cc2)C(F)(F)F)cc1 | 0 |
Cc1ccc(C2=C(C#N)C(=O)N3CCN=C3S2)cc1 | 0 |
CNc1nc(=O)c(C#N)c(-c2ccc(C)cc2)s1 | 0 |
O=C(Nc1cc2c(=O)oc3ccccc3c2oc1=O)c1cccnc1 | 0 |
O=C(Nc1cc2c(O)nc3ccccc3c2oc1=O)c1cnccn1 | 0 |
COc1nc2sc3c(c2c(=O)n1CCCSSCCCn1c(OC)nc2sc4c(c2c1=O)CCCC4)CCCC3 | 0 |
Cl.NCc1ccc(-c2ccc(CN)s2)s1 | 1 |
NCc1ccc(-c2ccc(-c3ccc(-c4ccc(CN)s4)s3)s2)s1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(N=Nc3c(Nc4ccccc4)nn(-c4ccc(S(=O)(=O)Nc5ccncn5)cc4)c3C)cc2)no1 | 0 |
CC1=CCS(=O)(=O)C1C(O)C1=C(C)CCCC1(C)C | 0 |
CC(C)=CC=C1CS(=O)(=O)C=C1C | 0 |
CC1=NNC(=O)C1C(CC(=O)c1c[nH]c2ccccc12)C(=O)O | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NNC1=O | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NNC1=S | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NN(c2ccccc2)C1=O | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NN(C(N)=O)C1=O | 0 |
CC1=NNC(=O)C1C(CC(=NO)c1c[nH]c2ccccc12)C(=O)O | 0 |
CC1=NNC(=O)C1C1C(=O)NN=C(c2c[nH]c3ccccc23)C1Br | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NN=C1Cl | 0 |
CC1=NNC(=O)C1C1(C(=O)O)CC(c2c[nH]c3ccccc23)=NC(=S)N1 | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=Nn2c(-c3ccccc3)nnc21 | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NN=C1NN | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NN=C1NCc1ccccc1 | 0 |
CC1=NNC(=O)C1C1C=C(c2c[nH]c3ccccc23)OC1=O | 0 |
O=C1NN=C(c2c[nH]c3ccccc23)CC1NCc1ccccc1 | 0 |
ClC1=NN=C(c2c[nH]c3ccccc23)CC1NCc1ccccc1 | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nc(=O)n4CCCN(C)C)c2c1.Cl | 0 |
COc1ccc2nc3c([N+](=O)[O-])ccc4c3c(ncn4CCN(C)C)c2c1.Cl | 0 |
COc1ccc2nc3c([N+](=O)[O-])ccc4c3c(ncn4CCCN(C)C)c2c1.Cl | 0 |
COc1ccc2nc3c([N+](=O)[O-])ccc4c3c(c2c1)n(CCCN(C)C)c(=S)n4CCCN(C)C.Cl | 0 |
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