smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(C)Oc1cc2c(c3oc(=O)c4c(c13)CCCC4)C(=O)C(C)C(C)O2 | 0 |
CCOC(=O)N=NC(=O)OCC | 0 |
O=S1(=O)OCCOS(=O)(=O)C1Cc1nc2ccccc2[nH]1 | 0 |
Cc1ccc2ccccc2c1CC1S(=O)(=O)OCCOS1(=O)=O | 0 |
NNC(=O)c1nn[nH]c1C(=O)NN | 0 |
NNC(=O)c1ccc(-n2nnc(C(=O)NN)c2C(=O)NN)cc1 | 1 |
COC(=O)c1ccc(OCCn2nnc(C(=O)NN)c2C(=O)NN)cc1 | 0 |
NNC(=O)c1nnn(CCc2ccccc2)c1C(=O)NN | 0 |
O=C(O)CCCn1nnc2c(O)nnc(O)c21 | 0 |
O=C(O)Cc1ccc(-n2nnc3c(O)nnc(O)c32)cc1 | 0 |
O=C(O)Cn1nnc2c(O)nnc(O)c21 | 0 |
CC(C(=O)O)c1ccc(-n2nnc3c(O)nnc(O)c32)cc1 | 0 |
CC(Nc1nnc(O)c2c1nnn2Cc1ccccc1)c1ccccc1 | 1 |
CCCCCCNc1nnc(O)c2c1nnn2Cc1ccccc1 | 0 |
Oc1nnc(NCCc2ccccc2)c2nnn(Cc3ccccc3)c12 | 0 |
CN1CCN(c2nnc(O)c3c2nnn3Cc2ccccc2)CC1 | 0 |
Oc1nnc(NCc2ccccc2)c2nnn(Cc3ccccc3)c12 | 0 |
Oc1nnc(NNc2ccccc2)c2nnn(C3CCCCC3)c12 | 0 |
Oc1nnc(Nc2ccccc2)c2nnn(C3CCCCC3)c12 | 0 |
Oc1nnc(Nc2ccc(Cl)cc2)c2nnn(C3CCCCC3)c12 | 0 |
CN1CCN(c2nnc(O)c3c2nnn3C2CCCCC2)CC1 | 0 |
O=[N+]([O-])c1ccc(-n2nnc3c(Nc4ccc(Cl)cc4)nnc(O)c32)cc1 | 0 |
Cc1ccc(-n2nnc3c(NNc4ccccc4)nnc(O)c32)cc1 | 0 |
CC(C)OC(=O)NCCn1cc(-c2ccccc2)nn1 | 0 |
NNC(=O)Cn1ccnn1 | 0 |
O=C(NCCn1ccnn1)Nc1ccccc1 | 0 |
O=C(Cn1cc(-c2ccccc2)nn1)NC1CCCC1 | 0 |
O=C(Cn1cc(-c2ccccc2)nn1)NC1CCCCC1 | 0 |
C=CN(C=C)C(=O)Cn1cc(-c2ccccc2)nn1 | 0 |
COc1ccc(CNC(=O)NCn2cc(-c3ccccc3)nn2)cc1 | 0 |
CC(C)(C)CNC(=O)NCn1cc(-c2ccccc2)nn1 | 0 |
CC1(C)OCC(COC(=O)NCn2cc(-c3ccccc3)nn2)O1 | 0 |
Cc1cc(OC(=O)NCn2cc(-c3ccccc3)nn2)ccc1Cl | 0 |
CC1CCC(C(C)C)C(OC(=O)NCn2cc(-c3ccccc3)nn2)C1 | 0 |
CC(OC(=O)NCn1cc(-c2ccccc2)nn1)c1ccccc1 | 1 |
COCCOC(=O)NCn1cc(-c2ccccc2)nn1 | 0 |
O=C(Cn1cc(Br)c(=O)[nH]c1=O)c1ccc(-c2ccccc2)cc1 | 0 |
S=C1Cc2cc3ccccc3nc2-c2ccccc2N1 | 0 |
N#CC=C(NC(=O)Nc1ccccc1)N1CCCC1 | 0 |
Cn1c(=O)cc(N2CCCC2)[nH]c1=O | 0 |
O=c1cc(N2CCCC2)[nH]c(=O)n1-c1ccccc1 | 0 |
O=c1cc(N2CCCC2)[nH]c(=O)n1Cc1ccccc1 | 0 |
Nc1cc(N2CCCC2)nc(=O)n1Cc1ccccc1 | 0 |
NC1CCc2c1nc1c(c2-c2ccccc2)CCC1N | 0 |
c1ccc(-c2c3c(nc4c2CCC4NC2=NCCN2)C(NC2=NCCN2)CC3)cc1 | 0 |
Cc1c(CN=[N+]=[N-])c(C)c(CN=[N+]=[N-])c(C)c1CN=[N+]=[N-] | 0 |
Cc1c(CN)c(C)c(CN)c(C)c1CN.Cl | 0 |
CC(=NNc1ccccc1Br)c1cccc(C(C)=NNc2ccccc2Br)n1 | 0 |
O=C(NNC(c1ccccc1)C(F)(F)F)c1ccncc1 | 0 |
Oc1ccc(-c2cc(-c3cc(-c4ccc(O)cc4)no3)on2)cc1 | 0 |
CC(C)(C)C1CCC(=O)C(=CCC2CC(=O)N(c3ccccc3)C(=O)C2)C1 | 0 |
CCCC1CC(=O)NC(=O)C1C(=O)OC(C)(C)C | 0 |
Cc1ccc(S(=O)c2occc2C=O)cc1 | 0 |
C=CCCC1(O)C(O)C(CO)OC(OC2(CO)OC(CO)C(O)C2O)C1O | 0 |
O=NN=c1o[n-][n+](CCc2ccccc2)c1Cc1c(=NN=O)o[n-][n+]1CCc1ccccc1 | 0 |
O=C=NCCCCCCN1C(=O)N2C(c3ccccc3)N(CCCCCCN=C=O)C(=O)N2C1c1ccccc1 | 0 |
COc1ccc(C2N(c3ccc(C)c(N=C=O)c3)C(=O)N3C(c4ccc(OC)cc4)N(c4ccc(C)c(N=C=O)c4)C(=O)N23)cc1 | 0 |
COc1cccc2c1C(=O)C1=C(C2=O)C(O)CC(C)(C)O1 | 0 |
CCOC(=O)C(NC(=O)C(CCCCNP(=O)(OCC)OCC)NC(=O)C(C)NC(C)=O)C(C)C | 0 |
CC1(C)C(=O)NC(=N)N1C(=O)OCc1ccccc1 | 0 |
CCOC1CCC(S(=O)c2ccc(C)cc2)=CO1 | 0 |
CC1=C(S(=O)c2ccc(C)cc2)CCC2(CCCCO2)O1 | 0 |
CCOC(=O)CN1CC(C2=C(O)CN(CC(=O)OCC)C2=O)=CC1=O | 0 |
NC(=O)CN1CC(C2=C(O)CN(CC(N)=O)C2=O)=CC1=O | 0 |
COc1c2cc(C(C)(C)C)cc1Cc1cccc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1O)C2 | 0 |
Cn1c2nc(=Nc3ccc(Cl)cc3)[n+]3ccc4ccccc4c3c-2c([O-])n1-c1ccccc1 | 0 |
O=C(O)C=NNc1nc2ccccc2[nH]1 | 0 |
COc1ccc(C(=NNc2nc3ccccc3[nH]2)C(=O)O)cc1 | 0 |
COc1ccc(C(=NNc2nc3ccccc3n2Cc2ccccc2)C(=O)O)cc1 | 0 |
Cn1c2ccccc2n2c(=O)c(-c3ccc(O)cc3)nnc12 | 0 |
Cn1c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nnc12 | 0 |
O=c1c(-c2ccccc2)nnc2n(Cc3ccccc3)c3ccccc3n12 | 0 |
COc1ccc(-c2nnc3n(Cc4ccccc4)c4ccccc4n3c2=O)cc1 | 0 |
O=c1c(-c2ccc(Cl)cc2)nnc2n(Cc3ccccc3)c3ccccc3n12 | 0 |
O=c1cnnc2[nH]c3ccccc3n12 | 0 |
COc1ccc(-c2nnc3[nH]c4ccccc4n3c2=O)cc1 | 0 |
COc1ccc(-c2nnc3n(C)c4ccccc4n3c2=O)cc1 | 0 |
Cc1nc2ccc(NC3OC(CO)C(O)C(O)C3O)cc2c(=O)n1-c1ccccc1 | 0 |
CC(=O)OCC1OC(Nc2ccc3nc(C)n(-c4ccccc4)c(=O)c3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
Cc1nc2ccc(NC3OCC(O)C(O)C3O)cc2c(=O)n1-c1ccccc1 | 0 |
Cc1cccc(-n2c(C)nc3ccc(NC4OC(CO)C(O)C(O)C4O)cc3c2=O)c1 | 0 |
COc1ccc(-n2c(C)nc3ccc(NC4OC(CO)C(O)C(O)C4O)cc3c2=O)cc1 | 0 |
COc1ccc(-n2c(C)nc3ccc(NC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc3c2=O)cc1 | 0 |
CC(=O)OCC1OC(Nc2ccc3nc(C)n(-c4cccc(C)c4)c(=O)c3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(-n2c(C)nc3ccc(NC4OCC(O)C(O)C4O)cc3c2=O)cc1 | 0 |
COc1ccc(-n2c(C)nc3ccc(NC4OCC(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc3c2=O)cc1 | 0 |
Cc1nc2ccc(NC(=S)Nc3ccccc3)cc2c(=O)n1-c1ccccc1 | 0 |
Cc1cccc(-n2c(C)nc3ccc(NC(=S)Nc4ccccc4)cc3c2=O)c1 | 0 |
COc1ccc(-n2c(C)nc3ccc(N=Cc4ccccc4)cc3c2=O)cc1 | 0 |
COc1ccc(-n2c(C)nc3ccc(NC(=S)Nc4ccccc4)cc3c2=O)cc1 | 0 |
Cn1c(=O)[nH]c2sc3c(c2c1=N)CCCC3 | 1 |
COc1nc(C)nc2sc3c(c12)CCCC3 | 0 |
C1=Nc2sc3c(c2C2=NCCN12)CCCC3 | 0 |
CC1=Nc2sc3c(c2C2=NCCN12)CCCC3 | 0 |
N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CCCC2 | 0 |
N#Cc1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCCC2 | 0 |
CNc1nc(S)nc2sc3c(c12)CCCC3 | 0 |
Sc1nc(Nc2ccccc2)c2c3c(sc2n1)CCCC3 | 0 |
Sc1nc(Nc2ccc(Cl)cc2)c2c3c(sc2n1)CCCC3 | 1 |
CCOC(=O)Nc1sc2c(c1C#N)CCCC2 | 1 |
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