smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(C)(C)OC(=O)C1=C(N)N(Cc2ccccc2)C2(C)C=CC(=O)C=C12 | 0 |
CC(=O)Oc1ccc2c(c1)c1c(=O)oc(N(C)C)nc1n2Cc1ccccc1 | 0 |
CC(=O)Oc1ccc2c(c1)c1c(=O)oc(C)nc1n2Cc1ccccc1 | 0 |
Cc1[nH]c(-c2ccccc2)c2nc(N(C)C)oc(=O)c12 | 0 |
Cc1nc2c(-c3ccccc3)[nH]c(C)c2c(=O)o1 | 0 |
COCN1C(N)=C(C(=O)OC(C)(C)C)C2=CC(=O)C=CC21C | 0 |
COCn1c2ccc(OC(C)=O)cc2c2c(=O)oc(N(C)C)nc21 | 0 |
COCn1c2ccc(OC(C)=O)cc2c2c(=O)oc(C)nc21 | 0 |
CN(C)c1nc2sc3c(c2c(=O)o1)CCCC3 | 0 |
Cc1nc2sc3c(c2c(=O)o1)CCCC3 | 0 |
Cc1sc2[nH]c(=O)oc(=O)c2c1C | 0 |
Cc1sc2nc(N(C)C)oc(=O)c2c1C | 0 |
Cc1nc2sc(C)c(C)c2c(=O)o1 | 0 |
COCn1c(C)c(C)c2c(=O)oc(=O)[nH]c21 | 0 |
COCn1c(C)c(C)c2c(=O)oc(N(C)C)nc21 | 0 |
COCn1c(C)c(C)c2c(=O)oc(C)nc21 | 0 |
Clc1ccc(C(=Cc2ccccc2)Cn2ccnc2)cc1 | 0 |
O=[N+]([O-])c1ccc(C(=Cc2ccccc2)Cn2ccnc2)cc1 | 0 |
COc1cc(Br)cc2nc(-c3cccs3)oc12 | 0 |
CN1c2ccccc2C2=C(c3ccccc3)CCC(C(=O)N3C4CC5CCC4(CS3(=O)=O)C5(C)C)C21 | 0 |
CC1=C2c3ccccc3N(S(=O)(=O)c3ccccc3)C2C(C(=O)N2C3CC4CCC3(CS2(=O)=O)C4(C)C)CC1 | 1 |
CCN(CC)c1nc(=O)c(C(=O)C(C)(C)C)c(C(C)(C)C)o1 | 0 |
O=[N+]([O-])c1ccc2c(c1)c1nn2CCCCOc2nn(c3ccc([N+](=O)[O-])cc23)CCCCO1 | 0 |
CC(C)(C)C1NC(=O)CN1C(=O)OCc1ccccc1 | 0 |
COC(=O)Cc1ccc2c(c1)Sc1ccc(CC(=O)OC)cc1N2C | 0 |
CC(=O)C(C)C(=O)N1C(=O)OCC12C1CCC(C1)C2(C)C | 0 |
COP(=O)(Cc1ccc(C=CC#N)o1)OC | 0 |
CC(C)(C)OC(=O)N1CCc2[nH][nH]c(=O)c2C1 | 0 |
CC(C)(C)OC(=O)N1CCc2c(n(CC=Cc3ccccc3)[nH]c2=O)C1 | 0 |
Cl.N=C(N)c1ccc(C(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 | 1 |
Cc1nn(-c2ccccc2)c2nc(S)cnc12 | 0 |
CCOC(=O)c1ccc(-c2cccs2)n1C | 0 |
CCOC(=O)c1ccc(-c2cccs2)[nH]1 | 0 |
CC(=O)c1nc2ccccc2n1CC(=O)c1ccccc1 | 0 |
CC(=O)c1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1 | 0 |
COc1ccc(C(=O)Cn2c(C(C)=O)nc3ccccc32)cc1 | 0 |
CC(=O)c1nc2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
CC(=O)c1nc2ccccc2n1C(C)C(=O)c1ccccc1 | 0 |
O=C(Cn1c(C(=O)c2ccccc2)nc2ccccc21)c1ccccc1 | 0 |
O=C(Cn1c(C(=O)c2ccccc2)nc2ccccc21)c1ccc(Cl)cc1 | 0 |
Oc1cc(-c2ccccc2)cn2c1nc1ccccc12 | 0 |
Cc1ccc(-c2cc(O)c3nc4ccccc4n3c2)cc1 | 0 |
Oc1cc(-c2ccc(Cl)cc2)cn2c1nc1ccccc12 | 0 |
COc1ccc(-c2cc(O)c3nc4ccccc4n3c2)cc1 | 0 |
O=[N+]([O-])c1ccc(-c2cc(O)c3nc4ccccc4n3c2)cc1 | 0 |
Cc1c(-c2ccccc2)cc(O)c2nc3ccccc3n12 | 0 |
COc1cc(-c2ccccc2)cn2c1nc1ccccc12 | 0 |
Cc1nc(-c2ccccc2)cn2c1nc1ccccc12 | 0 |
Cc1ccc(-c2cn3c(nc4ccccc43)c(C)n2)cc1 | 0 |
Cc1nc(-c2ccc(Cl)cc2)cn2c1nc1ccccc12 | 1 |
COc1ccc(-c2cn3c(nc4ccccc43)c(C)n2)cc1 | 0 |
Cc1nc(-c2ccc([N+](=O)[O-])cc2)cn2c1nc1ccccc12 | 1 |
Cc1nc(-c2ccccc2)c(C)n2c1nc1ccccc12 | 0 |
c1ccc(-c2cn3c(nc4ccccc43)c(-c3ccccc3)n2)cc1 | 0 |
Cc1ccc(-c2cn3c(nc4ccccc43)c(-c3ccccc3)n2)cc1 | 0 |
Clc1ccc(-c2cn3c(nc4ccccc43)c(-c3ccccc3)n2)cc1 | 0 |
Cn1c2ccccc2c2nc3ccccc3c(Cl)c21 | 0 |
CC(=O)OC1CC2C(OC(C)=O)C=C3CC(C)(C(=O)C(O)C(=C1C)C2(C)C)C(O)CC3OC(=O)C(O)C(c1ccccc1)N(C)C | 0 |
Cc1ccc(S(=O)(=O)NC(=N)N(C)N=O)cc1 | 0 |
N=c1[nH]n2c(C(Br)Br)cc(C(Br)Br)nc2c1[N+](=O)[O-] | 0 |
ClCc1nn(-c2ccccc2)c(CCl)c1CCl | 0 |
O=CC(O)C(O)C(O)C(O)CON1CC(O)C(O)C(O)C1 | 0 |
CC(=O)OC1CN(OCC2OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)CC(OC(C)=O)C1OC(C)=O | 0 |
O=C(O)c1cc(O)c(O)c(O)c1 | 0 |
COc1cc(C=CC(=O)O)ccc1O | 0 |
O=C(O)C=Cc1ccc(O)cc1 | 0 |
COc1cc(C(=O)O)ccc1O | 0 |
CC(=O)Nn1c(Cc2ccc(Cl)cc2)nn(C)c1=O | 0 |
CCc1n[nH]c(=O)n1N | 0 |
Nn1c(Cc2ccccc2)n[nH]c1=O | 0 |
Cc1ccc(-c2n[nH]c(=O)n2N)cc1 | 0 |
Nn1c(-c2ccccc2)n[nH]c1=O | 0 |
CC(=O)N(C(C)=O)n1c(Cc2ccc(C)cc2)nn(C(C)=O)c1=O | 0 |
CNn1c(C)n[nH]c1=O | 0 |
CNn1c(-c2ccccc2)n[nH]c1=O | 1 |
Cc1n[nH]c(=O)n1N=Cc1cccnc1 | 0 |
COc1c2c(nc3ccccc13)-c1cc(C(CC(=O)OC(C)(C)C)C(=O)OC(C)C)c(CO)c(=O)n1C2 | 0 |
CN1CCN(CC(=O)Nc2cccc3ccccc23)CC1 | 0 |
S=C1NNC(=S)NN1 | 0 |
CSC1=NN=C(SC)NN1 | 0 |
COc1ccc(OC)c2c1C=CC(Br)=CC2 | 0 |
CSc1nnc(SC)nn1 | 0 |
CCOC(=O)C#CC(=O)OCC | 0 |
NC(=O)N=NC(N)=O | 1 |
Cc1cn(C2CC(O)C(CN(O)C(N)=O)O2)c(=O)[nH]c1=O | 0 |
CC(C)=CCCC(C)CCN(O)CC(CO)OC(CO)n1cc(C)c(=O)[nH]c1=O | 0 |
CC(=O)ON1CCC(n2cc(C)c(=O)[nH]c2=O)C1 | 0 |
Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C(N(C)O[Si](C)(C)C(C)(C)C)C2[Se]c2ccccc2)c(=O)[nH]c1=O | 0 |
COC(=O)C=C1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | 0 |
Cc1cn(C2CC(=CC#N)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCO)cccc34)cc2)n1 | 0 |
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NCCO)cccc23)cc1 | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NCCO)cccc23)cc1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCO)cccc34)cc2)no1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NC(CO)(CO)CO)cccc34)cc2)n1 | 0 |
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NC(CO)(CO)CO)cccc23)cc1 | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NC(CO)(CO)CO)cccc23)cc1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NC(CO)(CO)CO)cccc34)cc2)no1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCCN(CCO)CCO)cccc34)cc2)n1 | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NCCCN(CCO)CCO)cccc23)cc1 | 0 |
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