smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1CSC(=Nc2ccccc2)N1c1ccc(-n2c(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)nc3ccccc3c2=O)cc1 | 0 |
O=C1CSC(c2ccccc2Cl)N1N1C(=O)CSC1c1ccccc1Cl | 0 |
O=C1CSC(c2cccc(Cl)c2)N1N1C(=O)CSC1c1cccc(Cl)c1 | 0 |
O=C1CSC(c2ccc(Cl)cc2)N1N1C(=O)CSC1c1ccc(Cl)cc1 | 0 |
Nc1ccc(CCCCc2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1 | 0 |
COc1ccc2c(n1)Sc1nc3ccccc3nc1N2 | 0 |
COC(=O)C1(F)C(=O)NC(=O)NC1OC | 0 |
CCOC(=O)C(C(=O)OCC)=S1c2ccccc2Sc2ccccc21 | 0 |
COc1ccc2c(c1OC)C1N(C)CCc3cc4c(cc3C1(OC)C2=O)OCO4 | 0 |
Cc1csc2nc(-c3ccco3)nn12 | 0 |
C[N+]1=[O+][Co-4]2345[O+]=[N+](C)[N-]N2c2ccccc2[S+]3CC[S+]4c2ccccc2N5[N-]1 | 0 |
C[N+]1=[O+][Cu-5]2345[O+]=[N+](C)[N-]N2c2ccccc2[S+]3CC[S+]4c2ccccc2N5[N-]1 | 0 |
O=C1Oc2ccccc2C2C1C1C(=O)Oc3ccccc3C12 | 0 |
CCCCN1C(=O)C2C(C1=O)C(c1ccccc1O)C2c1ccccc1O | 0 |
Cc1ccc(-n2c(N)c(C#N)c3c(c2=S)CCC3)cc1 | 0 |
COc1ccc(-n2c(N)c(C#N)c3c(c2=S)CCC3)cc1 | 0 |
Cc1ccc(C=C2NC(=[Se])N(C)C2=O)cc1 | 0 |
ClCc1ccccc1NC1=Nc2ccccc2CO1.O=C(Nc1ccccc1CCl)Nc1ccccc1CCl | 0 |
Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2n1CSC2 | 0 |
COC(=O)C(=Cc1c[nH]c2ccccc12)NC=O | 0 |
CC1(C)OC2OC(C3COS(=O)O3)C(Cl)C2O1 | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)OCO2)N1CCOCC1 | 0 |
CN(C)c1ccc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)cc1 | 0 |
COc1ccc(Cc2nnc3nc(OC)c(-c4ccc(OC)cc4)n3n2)cc1 | 0 |
Cc1ccc(C)n1N1CCOCC1 | 0 |
Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O | 0 |
COc1c(OCC(O)CN2CCCCC2)c2c(C)coc2c2ccoc12 | 0 |
C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(=O)C(O)C5(C)C23)OC(=O)C(OC(=O)CC=C(C)CCCCC)C14 | 0 |
CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C(=O)OC)COC3C2C1(C)C1C2(C(=O)OC)OCC1(C3O)C1(O)C3CC(C4(O)C=COC4O3)C1(C)O2 | 0 |
Cc1cc2cc(O)c3c(=O)c4c(O)cccc4c(=O)c3c2c(=O)c1=O | 0 |
CC1(O)CC2(O)C=CC3=C(C(=O)c4cccc(O)c4C3=O)C2(O)C(=O)C1O | 0 |
O=C1CC2OC3=C(C(=O)CCC3)C2O1 | 0 |
CCOC(=O)c1cnc2c3c(noc13)CCC2 | 0 |
COc1nc(N2CCNCC2)nc2c1CCCC2.O=C(O)C=CC(=O)O | 0 |
CC(C)Oc1nc(N2CCNCC2)nc2c1CCCC2.O=C(O)C(=O)O | 0 |
N=c1ccn(C2OC(CO)C(OP(=O)(O)O)C2O)c(=O)[nH]1.N=c1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1 | 0 |
C=C(C)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SSC(C)(C)C | 0 |
O=Nc1c(-c2ccccc2)nc2ccccn12 | 0 |
Cc1ccn2c(N=O)c(-c3ccccc3)nc2c1 | 1 |
Cc1ccc2nc(-c3ccccc3)c(N=O)n2c1 | 0 |
O=Nc1c(-c2ccccc2)[nH]c2cc(-c3ccccc3)nn12 | 0 |
O=Nc1c(-c2ccccc2)nc2cnccn12 | 0 |
O=NC1=C(c2ccccc2)Nc2ccccc2S1 | 0 |
O=C(Nc1nc2ccc(Cl)cc2[nH]1)c1ccccc1O | 0 |
O=c1c2ccccc2oc2nc3cc(Cl)ccc3n12 | 0 |
O=c1c2ccccc2oc2nc3ccc(Cl)cc3n12 | 0 |
CC(C)Oc1nc(N2CCNCC2)nc2c1CCC2.O=C(O)C(=O)O | 0 |
O=c1c(-c2nnn[nH]2)cnc2sc3cc(Cl)ccc3n12 | 0 |
COc1ccc(-n2c(CSc3ccc(Cl)cc3)n[nH]c2=S)cc1 | 0 |
CC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3 | 0 |
Cc1cc(=O)oc2cc3c(cc12)CCCN3 | 0 |
O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3 | 0 |
CCN(CC)CCOc1cccc(NC(=O)CN(CC)CC)c1 | 0 |
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4.c1ccccc1 | 0 |
O=C1CCC2C3CC4N(CCC45c4ccccc4N1C25)CC3=CCBr | 0 |
C1=C(C2CCCC3C4CC(CN23)C2CCCCN2C4)CCC2C3CC(CN12)C1CCCCN1C3 | 0 |
CC(C=CC1OC(=O)C=CC1C)=CC(C)CC=CC(C)=CC(C)C(=O)C(C)C(O)C(C)CC(C)=CC(=O)O | 0 |
COC1C(N)C(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2(C)O)OC(C)C1O | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(N)ccc3nc2-1 | 0 |
CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4 | 0 |
O=C(O)CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1 | 0 |
N=c1ccc2c(nc3cccc[c-]3[n+]2=O)n1Cc1ccncc1 | 0 |
Cn1c(=O)ccc2c1nc1cccc[c-]1[n+]2=O | 0 |
CC1(C)CNC(=O)C(C)(C2(C)NC(C)(C)CNC2=O)N1 | 0 |
CC(C)SSC(=O)N1CCCC1C(=O)O | 0 |
CC(C(=O)O)n1c(=O)ssc1=O | 1 |
Cc1ccc(Nc2nnc(CSc3ccc(Cl)cc3)s2)c(S(=O)(=O)O)c1 | 0 |
O=C1C[O+]2CC[O+]1[Co-4]21(O)(Cl)[O+]2CC[O+]1C(=O)C2 | 0 |
CCOC(=O)C=C1CONC(c2ccc(OC)cc2)=N1 | 0 |
CSc1nc(N)cc(C(F)(F)F)n1 | 0 |
OC1C=CCC2C(F)(F)C(F)(Cl)C12Cl | 0 |
Cc1cc(O)c2c(=O)c(=O)c2c1 | 0 |
O=c1c(=O)c2cc(O)ccc12 | 0 |
Cc1ccc(C2(c3ccccc3)OC3OC=CC32)cc1 | 0 |
COC1(C)C(=O)N(C)C1c1ccccc1 | 0 |
O=C(C=Cc1ccccc1)NCCC1(O)C(=O)Nc2ccccc21 | 0 |
Cc1ccc(-c2nc3scc(C)n3n2)cc1 | 0 |
c1cnc(NC(Nc2cnccn2)C2CCCCC2)cn1 | 0 |
O=c1ccc2cc3ccoc3c(OCCCCCCBr)c2o1 | 0 |
CC(=O)Nc1cc2cc(NC=C(C#N)C#N)ccc2oc1=O | 0 |
CC(=O)Nc1cc2cc(N=CN(C)C)ccc2oc1=O | 0 |
CC(=O)Nc1cc2cc(NC(=O)C(Cl)(Cl)Cl)ccc2oc1=O | 0 |
O=C1CSC(=Nc2ccc(F)cc2F)N1Cc1cccs1 | 0 |
CC(=O)C(C(=O)CCSCCO)C(SCCO)c1ccc(Cl)c(Cl)c1 | 0 |
O=C(CN1CCC(O)(c2ccc(F)cc2)CC1)N1CCN(CC=Cc2ccccc2)CC1 | 0 |
CCOC(=O)Nc1cc(NC(C)C(=NO)c2ccccc2)c([N+](=O)[O-])c(N)n1 | 0 |
COc1ccc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)c(OC)c1 | 0 |
COc1cc(C(c2cc3c(cc2O)OCO3)N2CCCC2)cc(OC)c1OC | 0 |
CC(=O)N1CN=C2Sc3ccccc3N2C1 | 0 |
CCOC(=N)CCCSSc1ccc(N=[N+]=[N-])cc1 | 0 |
Cc1ccnc2[nH]nnc12 | 0 |
CSc1nnc2[nH]cnn12 | 0 |
O=C(Nc1cccc(C(F)(F)F)c1)C(Cl)=C(Cl)Cl | 0 |
C=C1CC2(C)c3ccccc3NC(=O)C12 | 1 |
Brc1ccc2[nH]c3nc(NN=Cc4cccs4)nnc3c2c1 | 0 |
Brc1ccc2[nH]c3nc(NN=Cc4cccnc4)nnc3c2c1 | 0 |
COc1ccc(C=NNc2nnc3c(n2)[nH]c2ccc(Br)cc23)cc1 | 0 |
Cn1c2ccccc2c2nnc(NN=Cc3ccc([N+](=O)[O-])o3)nc21 | 0 |
Cn1c2ccccc2c2nnc(NN=Cc3ccccn3)nc21 | 0 |
Cn1c2ccccc2c2nnc(NN=Cc3cccnc3)nc21 | 0 |
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