smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=Cc1c(O)ccc2ccc(O)c(-c3c(O)ccc4ccc(O)cc34)c12 | 0 |
COC(=O)C(Cc1ccccc1)N=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NC(Cc5ccccc5)C(=O)OC)c4c3O)c(O)c12 | 0 |
C=CCSSSCC=C | 0 |
Cc1nc(O)c2sc(=S)n(-c3ccccc3)c2n1 | 0 |
Cc1nc(N(CCO)CCO)c2sc(=S)n(-c3ccccc3)c2n1 | 0 |
Nc1c(C(=O)NN=Cc2ccccc2)sc(=S)n1-c1ccccc1 | 0 |
COc1ccc(C=NNC(=O)c2sc(=S)n(-c3ccccc3)c2N)cc1 | 0 |
Nc1c(C(=O)NN=Cc2ccc(Cl)cc2)sc(=S)n1-c1ccccc1 | 0 |
COc1ccc(C=NNC(=O)C2=C(N)N(c3ccccc3)C(=C(C#N)C#N)S2)cc1 | 0 |
CCOC(=O)C(C#N)=C1SC(C(=O)NN=Cc2ccc(OC)cc2)=C(N)N1c1ccccc1 | 0 |
COc1ccc(C=Nn2cnc3c(c2=O)SC(=C(C#N)C#N)N3c2ccccc2)cc1 | 0 |
CCOC(=O)C(C#N)=C1Sc2c(ncn(N=Cc3ccc(OC)cc3)c2=O)N1c1ccccc1 | 0 |
COc1ccc(C=Nn2cnc3c(sc(=S)n3-c3ccccc3)c2=O)cc1 | 0 |
COc1ccc(C=Nn2c(C)nc3c(sc(=S)n3-c3ccccc3)c2=O)cc1 | 0 |
Cc1ccc(N2C(=O)C(=C3SC(C(N)=O)=C(N)N3c3ccccc3)SC2=S)cc1 | 0 |
CCOC(=O)C1=C(N)N(c2ccccc2)C(=C2SC(=S)N(c3ccc(C)cc3)C2=O)S1 | 0 |
C=CCN1C(N)=C(C(N)=O)SC1=C1SC(=S)N(c2ccc(C)cc2)C1=O | 0 |
C=CCN1C(=C2SC(=S)N(c3ccc(C)cc3)C2=O)Sc2c(O)ncnc21 | 0 |
Cc1ccc(N2C(=O)C(=C3Sc4c(O)nc(C)nc4N3c3ccccc3)SC2=S)cc1 | 0 |
N#CC(=C1SC(C(N)=O)=C(N)N1c1ccccc1)c1nc2ccccc2[nH]1 | 0 |
CCOC(=O)C1=C(N)N(c2ccccc2)C(=C(C#N)c2nc3ccccc3[nH]2)S1 | 0 |
N#CC(=C1SCC(=O)N1c1ccccc1)c1nc2ccccc2[nH]1 | 0 |
N#CC(=C1SC(N=Nc2ccccc2)C(=O)N1c1ccccc1)c1nc2ccccc2[nH]1 | 0 |
Cc1ccc(N=NC2SC(=C(C#N)c3nc4ccccc4[nH]3)N(c3ccccc3)C2=O)cc1 | 0 |
N#CC(=C1SC(N=Nc2ccc(Cl)cc2)C(=O)N1c1ccccc1)c1nc2ccccc2[nH]1 | 0 |
N#CC(=C1Sc2c(O)ncnc2N1c1ccccc1)c1nc2ccccc2[nH]1 | 0 |
Cc1nc(O)c2c(n1)N(c1ccccc1)C(=C(C#N)c1nc3ccccc3[nH]1)S2 | 0 |
C=CCN1C(=C(C#N)c2nc3ccccc3[nH]2)Sc2c(O)ncnc21 | 0 |
COc1ccc(C=C(C2=NC(=O)CS2)c2nc3ccccc3[nH]2)cc1 | 0 |
O=C1CSC(C(=Cc2ccc(Cl)cc2)c2nc3ccccc3[nH]2)=N1 | 0 |
Cc1ccc(N=NC(C2=NC(=O)CS2)c2nc3ccccc3[nH]2)cc1 | 0 |
O=C1CSC(C(N=Nc2ccc(Cl)cc2)c2nc3ccccc3[nH]2)=N1 | 0 |
COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)C(c2ccc(OC)cc2)C=3c2nc3ccccc3[nH]2)cc1 | 0 |
N#CC1=C(N)n2c(sc(=Cc3ccc(Cl)cc3)c2=O)=C(c2nc3ccccc3[nH]2)C1c1ccc(Cl)cc1 | 0 |
CC(CO)CCCC(C)C1C(O)C(O)C2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C | 0 |
CC(C)C(CCOS(=O)(=O)O)CCC(C)C1C(O)C(O)C2C1(C)CCC1C2(O)CC(O)C2(O)CC(O)CCC12C.[NaH] | 0 |
CC1(C)CNC(=O)C2(CCCO2)CNC(C)(C)CNC(=O)C2(CCCO2)CN1 | 0 |
CC1(C)CNC(=O)C2(C=NC(C)(C)CNC(=O)C3(C=N1)CCCO3)CCCO2 | 0 |
CC(C)C1CNC(=O)C2(C=NC(C(C)C)CNC(=O)C3(C=N1)CCCO3)CCCO2 | 0 |
CC(C)C1CNC(=O)C2(CCCO2)CNC(C(C)C)CNC(=O)C2(CCCO2)CN1 | 0 |
COC1(C)C=NCC(C)(C)NC(=O)C(C)(OC)C=NCC(C)(C)NC1=O | 0 |
CC1(C)CN=CC(C)(OCc2ccccc2)C(=O)NC(C)(C)CN=CC(C)(OCc2ccccc2)C(=O)N1 | 0 |
CC(=O)OC1C(N(C)C(=O)c2ccccc2)CCC2(C)C3CCC4(C)C(CC(O)C4C(C)N(C)C)C3CCC12 | 0 |
CC(C1CCC2C3CCC4C(=O)C(NC(=O)c5ccccc5)=CCC4(C)C3CCC21C)N(C)C | 0 |
CC(C1=CC=C2C3CCC4CC(N(C)C)CCC4(C)C3CCC21C)N(C)C=O | 0 |
CC(C1CCC2C3CCC4CC5(CCC4(C)C3CCC21C)c1ccccc1C(=O)N5C)N(C)C | 0 |
CC(=O)OC1C(NC(=O)c2ccccc2)C(O)CC2(C)C3CCC4(C)C(CCC4C(C)N(C)C)C3CCC12 | 0 |
CC(C)OP(=O)(OC(C)C)c1ncn(-c2ccc([N+](=O)[O-])cc2)n1 | 0 |
CC(C)OP(=O)(OC(C)C)c1nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)n1 | 0 |
CC(C)OP(=O)(OC(C)C)c1nn(-c2ccc([N+](=O)[O-])cc2)c(=N)s1 | 0 |
CC(C)OP(=O)(OC(C)C)C(I)=NNc1ccc([N+](=O)[O-])cc1 | 0 |
CC(C)OP(=O)(OC(C)C)C(F)=NNc1ccc([N+](=O)[O-])cc1 | 0 |
COC(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C | 0 |
CC(=O)c1c(P(=O)(OC(C)C)OC(C)C)nn(-c2ccc([N+](=O)[O-])cc2)c1C | 0 |
CC(=O)N(NC(=O)P(=O)(OC(C)C)OC(C)C)c1ccc([N+](=O)[O-])cc1 | 0 |
COP(=O)(OC)C(=O)N1N(c2ccc([N+](=O)[O-])cc2)C(=O)C(C)NC1(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC)OC | 0 |
CCC1NC(N=Nc2ccc([N+](=O)[O-])cc2)(P(=O)(OC(C)C)OC(C)C)OC1=O | 0 |
CC(C)OP(=O)(OC(C)C)C(Cl)=NNc1ccc([N+](=O)[O-])cc1 | 0 |
CC(C)OP(=O)(OC(C)C)C(=N)NNc1ccc([N+](=O)[O-])cc1 | 0 |
CN(C)P(=O)(C(=N)NNc1ccc([N+](=O)[O-])cc1)N(C)C | 0 |
CCN=C(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C | 0 |
CN=C(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNC(=O)c1ccccc1)NNc1ccc([N+](=O)[O-])cc1 | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)NN | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccccc1[N+](=O)[O-])NNC(=O)c1ccccc1 | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)NNC(N)=O | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)NCCO | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1 | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)Nc1ccncc1 | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)NCCN=C(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccccc1[N+](=O)[O-])NCCN=C(NNc1ccccc1[N+](=O)[O-])P(=O)(OC(C)C)OC(C)C | 0 |
CC(C)OP(=O)(OC(C)C)C(=Nc1ccc(NC(=NNc2ccc([N+](=O)[O-])cc2)P(=O)(OC(C)C)OC(C)C)cc1)NNc1ccc([N+](=O)[O-])cc1 | 0 |
Cc1ccccc1N1C(=O)C2C=CC(n3[nH]c(=O)n(Cc4ccccc4)c3=O)CC2C1=O | 0 |
Cc1ccc(N2C(=O)C3C=CC(n4[nH]c(=O)n(Cc5ccccc5)c4=O)CC3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3C=CC(n4[nH]c(=O)n(Cc5ccccc5)c4=O)CC3C2=O)cc1 | 0 |
O=C1C2C=CC(n3[nH]c(=O)n(Cc4ccccc4)c3=O)CC2C(=O)N1c1cccc(Cl)c1 | 0 |
CC1=CC2C(=O)N(c3ccccc3)C(=O)C2CC1n1[nH]c(=O)n(Cc2ccccc2)c1=O | 0 |
O=C1C2C=CC(n3[nH]c(=O)n(Cc4ccccc4)c3=O)CC2C(=O)N1c1ccc(Br)cc1 | 0 |
C=C1CC2C(=O)N(c3ccccc3)C(=O)C2CC1n1[nH]c(=O)n(Cc2ccccc2)c1=O | 0 |
COc1cc2c(cc1OC)C1C(COC(=O)Nc3ccccc3)CN1CC2 | 0 |
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 |
CC(=O)N(CC1CCCN(C)C1)C12CC3CC(CC(C3)C1)C2 | 0 |
OC1CCN(Cc2ccccc2)CC1CNC12CC3CC(CC(C3)C1)C2 | 0 |
CC(=O)OC1CCN(Cc2ccccc2)CC1CN(C(C)=O)C12CC3CC(CC(C3)C1)C2 | 0 |
CN1CCCC(CNC23CC4CC(CC(C4)C2)C3)C1 | 0 |
O=C(C=C(O)C(=O)O)C=C(O)c1ccccc1Cl | 1 |
O=C(C=C(O)C(=O)O)C=C(O)c1ccc(Cl)cc1 | 0 |
CN1OC(CO)CC12C1CC3CC(C1)CC2C3 | 0 |
COc1ccc(CN2CCCC=CCC(Cl)(Cl)C2=O)cc1 | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1ccccc1O | 0 |
COc1ccc(C=C2C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1 | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1ccc([N+](=O)[O-])cc1 | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1cccc([N+](=O)[O-])c1 | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1ccc(O)cc1 | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1cccc(O)c1 | 0 |
COc1cc(C=C2C(=O)N(C(=O)c3ccccc3O)N=C2C)ccc1O | 0 |
COc1ccc(C=C2C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1OC | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1ccco1 | 0 |
COc1cc(C=C2C(=O)N(C(=O)c3ccccc3O)N=C2C)cc(OC)c1OC | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1c(O)ccc2ccccc12 | 0 |
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