smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCc1cccc(C)c1NC(=O)CCc1nnc2sc(=Cc3cccc4ccccc34)c(=O)n12 | 0 |
CCOc1ccccc1NC(=O)CCc1nnc2sc(=CCCc3ccccc3)c(=O)n12 | 0 |
NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl | 0 |
N#CCCn1c(CCC(=O)Nc2ccc(Cl)cc2Cl)n[nH]c1=S | 0 |
CCc1ccccc1NC(=O)CCc1n[nH]c(=S)[nH]1 | 0 |
S=c1nc(COc2ccc(Cl)cc2)[nH][nH]1 | 0 |
NC(=S)NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl | 0 |
NNC(=O)CCC(=O)Nc1cc(Cl)c(Cl)cc1Cl | 0 |
CCOc1ccccc1NC(=O)CCC(=O)NN | 0 |
NNC(=O)CCC(=O)NC1C2CC3CC(C2)CC1C3 | 0 |
COC(=O)c1nn(C(=N)c2ccc(Cl)cc2)c2c1CCC2 | 0 |
COC(=O)c1nn(C(=N)c2ccc(Cl)cc2)c2c1CCCCC2 | 0 |
CC(NC(=O)c1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 | 0 |
O=C(CC1=Nc2nnc(-c3nnc4n3C(=O)C(CC(=O)c3cccnc3)=N4)n2C1=O)c1cccnc1 | 0 |
CS(=O)(=O)CC1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C(CS(C)(=O)=O)=N4)n2C1=O | 0 |
CCC(=O)C(C)C1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C(C(C)C(=O)CC)=N4)n2C1=O | 0 |
O=C(CC1=Nc2nnc(-c3nnc4n3C(=O)C(CC(=O)C3CC3)=N4)n2C1=O)C1CC1 | 0 |
COc1ccc(C(=O)CC2=Nc3nnc(CCCCCCCc4nnc5n4C(=O)C(CC(=O)c4ccc(OC)cc4)=N5)n3C2=O)cc1 | 0 |
O=C(CC1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C(CC(=O)c3ccccc3)=N4)n2C1=O)c1ccccc1 | 0 |
CC(O)C(NC(=O)c1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 | 0 |
CCCCCC(=O)C(C)C1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C(C(C)C(=O)CCCCC)=N4)n2C1=O | 0 |
Cc1ccc(C(=O)CC2=Nc3nnc(CCCCCCCc4nnc5n4C(=O)C(CC(=O)c4ccc(C)cc4)=N5)n3C2=O)cc1 | 0 |
CCc1cc(C(=O)OC)cn1C(=N)c1ccc(Cl)cc1 | 0 |
O=C(CC1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C(CC(=O)c3ccc5ccccc5c3)=N4)n2C1=O)c1ccc2ccccc2c1 | 0 |
COC(=O)c1ccc(C(=O)OC)c2nc3cc(Cl)ccc3nc12 | 0 |
O=S(=O)([O-])[OH+][Fe-2]12Oc3c(Cl)cc(Cl)cc3C=[N+]1[N-]c1cccc[n+]12 | 0 |
CC(=O)[OH+][Ni-3]12([OH+]C(C)=O)Oc3c(Cl)cc(Cl)cc3C=[N+]1[N-]C(c1ccncc1)=[O+]2 | 0 |
CC(=O)[OH+][Zn-2]12[OH+]c3c(Cl)cc(Cl)cc3C=[N+]1[N-]c1cccc[n+]12 | 0 |
CC(=O)[OH+][Mn+2]12([OH+]C(C)=O)Oc3c(Cl)cc(Cl)cc3C=[N+]1[N-]C(c1ccncc1)=[O+]2 | 0 |
CC(=O)[OH+][Cu-4]12([OH+]C(C)=O)Oc3c(Cl)cc(Cl)cc3C=[N+]1[N-]C(c1ccncc1)=[O+]2 | 0 |
O=S(=O)([O-])[OH+][Fe-2]12Oc3c(Cl)cc(Cl)cc3C=[N+]1[N-]C(c1ccncc1)=[O+]2 | 0 |
CC(=O)[OH+][Co-3]12([OH+]C(C)=O)Oc3c(Cl)cc(Cl)cc3C=[N+]1[N-]C(c1ccncc1)=[O+]2 | 0 |
CC(=O)[OH+][Zn-3]12([OH+]C(C)=O)Oc3c(Cl)cc(Cl)cc3C=[N+]1[N-]C(c1ccncc1)=[O+]2 | 0 |
CCOC(=O)NC(=O)c1cn(CCN2CCN(C(=O)CCCCCCCCCCNc3ncnc4[nH]cnc34)CC2)c(=O)[nH]c1=O | 0 |
CCOC(=O)NC(=O)c1cn(CCN2CCN(c3ncnc4nc[nH]c34)CC2)c(=O)[nH]c1=O | 0 |
BrN1C2c3ccccc3C1c1ccccc12 | 0 |
Cc1cc(C)c(S(=O)(=O)O)c(C)c1.c1ccc2c(c1)C1NC2c2ccccc21 | 0 |
COc1ccccc1Cc1nc(-c2ccccc2)nn(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1=S | 0 |
COc1ccc(Cc2nn(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)n(-c3ccc(OC)cc3)c2=O)cc1 | 0 |
CCOc1ccc(NC(=O)C(=Cc2ccccc2)C(C)=O)cc1 | 0 |
COc1ccc(NC(=O)C(=Cc2ccccc2)C(C)=O)cc1 | 0 |
COC(=O)C1CC(C(=O)OC)c2nc3cc([N+](=O)[O-])ccc3nc21 | 0 |
COC(=O)C1CC(C(=O)OC)c2nc3cc(C)ccc3nc21 | 0 |
COC(=O)c1ccc(C(=O)OC)c2nc3cc(C)ccc3nc12 | 0 |
COC(=O)C1CC(C(=O)OC)c2nc3cc(C)c(C)cc3nc21 | 0 |
Cc1ccc(Nc2nc3c(s2)C(=O)c2ccccc2C3=O)c(C)c1 | 0 |
Cc1ccc(Nc2nc3c(s2)C(=O)c2ccccc2C3=O)cc1 | 0 |
CCOC(=O)C(=O)Nc1nc2ccc(OC)cc2s1 | 0 |
COc1ccc(C(=O)C(C(=O)C(=O)Nc2nc3ccc(OC)cc3s2)c2ccc(OC)cc2)cc1 | 0 |
Cc1ccc2nc(NC(=O)C(=O)CC(=O)c3cccc4ccccc34)sc2c1 | 0 |
Cc1cc(Cl)ccc1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=O)C1=O | 0 |
CCOC(=O)C(=O)Nc1c(C)cccc1C(C)C | 0 |
CCOC(=O)C(=O)Nc1ccccc1C(C)C | 0 |
CCOC(=O)C(=O)Nc1cc(Cl)ccc1Cl | 0 |
O=C1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)C1c1nc2ccccc2o1 | 0 |
CCc1cccc(C)c1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=O)C1=O | 0 |
NC(=S)NN=C(CC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
Cc1ccc(NC(=O)CCC(=O)C2CC(=O)CCC2=NNC(=O)c2cc3ccccc3cc2O)cc1C | 0 |
Cc1ccccc1C(C#N)C(=NNC(=O)C(=O)NN)C(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
Cc1cccc(C)c1NC(=O)C(=NNC(N)=S)C(C)C(=O)c1ccc(Cl)cc1 | 0 |
Cc1ccc(NC(=O)C(=NNC(N)=S)C(C#N)c2ccccc2C)cc1C | 0 |
CCC(C(=O)c1ccccc1)C(CCCC(=O)Nc1c(C)cccc1C)N=O | 0 |
Cc1ccc(NC(=O)CCc2nc(N)nc(N)c2-c2ccccc2)cc1C | 0 |
Cc1ccc(C)c(NC(=O)C(=NNC(N)=S)C(C#N)c2ccccc2)c1 | 0 |
COc1ccc(C(=O)C(C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1 | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1cc2ccccc2cc1O)C(=O)Nc1nc([N+](=O)[O-])cs1 | 0 |
Cc1cc(Cl)ccc1NC(=O)CCCC(=O)C1CC(=NO)CCC1=NO | 0 |
Cc1nc(N)nc(CCC(=O)Nc2cccc(C(F)(F)F)c2)c1-c1ccc(Cl)cc1 | 0 |
Cc1cccc(C)c1NC(=O)CCCC(=O)C1C(=NNC(=O)CC#N)CCCC1=NNC(=O)CC#N | 0 |
Cc1ccccc1C(C#N)C(=NNC(=O)c1cc2ccccc2cc1O)C(=O)Nc1cccc(Cl)c1 | 0 |
O=C(CCC(=O)C1CCCC1=NO)Nc1ccc(Cl)cc1 | 0 |
N#CC(C(=NNC(N)=S)C(=O)Nc1cccc(Cl)c1)c1ccccc1 | 0 |
Nc1nc(N)c(-c2ccccc2)c(CCC(=O)Nc2ccc(Cl)cc2)n1 | 0 |
Cc1cc(O)c(C(=O)CC2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)c(=O)o1 | 0 |
O=C(CCC(CC(=O)c1ccc(Cl)cc1)=NO)Nc1ccc(Cl)c(Cl)c1 | 0 |
NC(=O)C(=O)NN=C1c2ccccc2CC1C1(O)C(=O)Nc2c(Cl)cc(Cl)cc21 | 0 |
CC(C(=NNC(=O)C(N)=O)c1c(Cl)ccc(Cl)c1O)C1(O)C(=O)Nc2ccccc21 | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)c2ccc(F)cc2)=NNC(=O)C(=O)NN)cc1C | 0 |
Cc1ccccc1NC(=O)C(=NNC(=O)CC#N)C1C(=N)NN(c2ccccc2)C1=O | 0 |
N#CC(C(=NNC(N)=S)C(=O)NC1C2CC3CC(C2)CC1C3)c1ccc(Cl)cc1 | 0 |
Cc1ccc(NC(=O)C(=NNC(=O)CC#N)C2C(=N)NN(c3ccccc3)C2=O)cc1C | 0 |
N#CCC(=O)NN=C(C(=O)Nc1ccccc1)C1C(=N)NN(c2ccccc2)C1=O | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)c2ccc(Cl)cc2)=NNC(=O)C(=O)NN)cc1C | 0 |
CN=c1ncn(C)c2ncn(CC=C(C)CCC3(C)C(C)CCC4(O)C3CCCC4(C)C)c12 | 0 |
COc1cc2ccc(CC(=O)O)cc2cc1OC | 0 |
O=C1CC(c2ccccc2)NCN1 | 0 |
CC(C)CN1CC(C)C(=O)NC1=O | 0 |
CC12OC(=O)C(C#N)C1(C)C1C(=O)CCCC12 | 0 |
CC(=O)C1C(c2ccccc2)C2(C)OC(=O)C(C#N)C12C | 0 |
Cc1ccc(-c2cc(=O)c3cc(C)c(C)c(C(=O)O)c3o2)cc1N | 0 |
Cc1cc2c(=O)c3ccccc3[nH]c2c(C(N)=O)c1C | 0 |
Cc1cc2c(=O)cc(-c3ccc(Cl)cc3Cl)oc2c(C(=O)O)c1C | 0 |
Cc1cc2c(=O)cc(-c3ccc(Cl)c(Cl)c3)oc2c(C(=O)O)c1C | 0 |
Cc1cc2c(=O)cc(-c3ccc(Cl)cc3)oc2c(C(=O)O)c1C | 0 |
Cc1ccc(-c2cc(=O)c3cc(C)c(C)c(C(=O)O)c3o2)cc1[N+](=O)[O-] | 0 |
Cc1cc2c(=O)cc(-c3ccc(F)cc3)oc2c(C(=O)O)c1C | 0 |
Cc1cc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c(C(=O)O)c1C | 0 |
Cc1cc2c(c(C(=O)O)c1C)-c1cccc(Cl)c1C2=O | 0 |
Cc1cc2c(c(C(=O)O)c1C)-c1cccc(F)c1C2=O | 0 |
Cc1cc2c(=O)c3ccc(Cl)cc3[nH]c2c(C(=O)O)c1C | 0 |
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