smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)O)C(C)O | 0 |
CCC(N)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O | 0 |
CC1C=C(OC(=O)c2ccccc2)C(=O)C(n2cc(F)c(=O)[nH]c2=O)O1 | 0 |
CSC(=C(S)c1ccccc1)c1ccccc1 | 0 |
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)N(C)CC3 | 0 |
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)N(Cc1ccccc1)CC3 | 0 |
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)N(Cc1ccc([N+](=O)[O-])cc1)CC3 | 0 |
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)N(C(=O)C=Cc1ccccc1)CC3 | 0 |
COc1cc(C(=O)N2CCc3c([nH]c4c([N+](=O)[O-])c(OC)ccc34)C2C)cc(OC)c1OC | 0 |
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)=NCC3 | 0 |
C=C1c2[nH]c3c([N+](=O)[O-])c(OC)ccc3c2CCN1C(C)=O | 0 |
COc1ccc2c(CCNC(C)=O)c(C(C)=O)[nH]c2c1 | 0 |
COc1ccc2c(CCNC(=O)C=Cc3ccccc3)c(C(C)=O)[nH]c2c1[N+](=O)[O-] | 0 |
COc1ccc2c(CCNS(=O)(=O)c3ccccc3)c(C(C)=O)[nH]c2c1[N+](=O)[O-] | 0 |
C=CCOC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C(=O)O)CCC23C)C1(C)C | 0 |
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OS(=O)(=O)c6ccccc6)C(C)(C)C5CCC43C)C2C1C | 0 |
CC1CCC23CCC4(C)C5(C)CCC6C(C)(C)C(=O)CCC6(C)C5C=CC4(OC2=O)C3C1C | 0 |
CC1CCC2(C(=O)O)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1C | 0 |
COC(=O)C12CCC(C)C(C)C1C1=CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)C(O)C2 | 0 |
Cc1cc(=O)oc2c(C3=NN(C=O)C(c4ccccc4)C3)c(O)ccc12 | 0 |
COc1ccc(-c2cc(Cc3cccs3)c(O)nn2)cc1 | 0 |
[O-]c1c(-c2ccccc2)sc(-c2ccccc2O)[n+]1-c1ccccc1 | 0 |
COc1nc(O)c2[nH]c(=N)n(C3OC(CO)C(O)C(O)C3O)c2n1 | 0 |
COc1nc2c([nH]c(=N)n2C2OC(CO)C(O)C(O)C2O)c(=O)n1C | 0 |
COc1nc2c([nH]c(=N)n2C2OCC(O)C(O)C2O)c(=O)n1C | 0 |
CSc1nc(O)c2[nH]c(=N)n(C3OC(CO)C(O)C(O)C3O)c2n1 | 0 |
CSc1nc(O)c2[nH]c(=N)n(C3OCC(O)C(O)C3O)c2n1 | 0 |
CSc1nc2c([nH]c(=N)n2C2OC(CO)C(O)C(O)C2O)c(=O)n1C | 0 |
CSc1nc2c([nH]c(=N)n2C2OCC(O)C(O)C2O)c(=O)n1C | 0 |
COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(N=C(C)C(C)=O)c(=O)n1C | 0 |
CSc1nc(O)c(N=C(C)C(C)=O)c(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n1 | 0 |
CSc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(N=C(C)C(C)=O)c(=O)n1C | 0 |
COc1nc(O)c(N=CC=Nc2c(O)nc(OC)nc2NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n1 | 0 |
COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(N=CC=Nc2c(NC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)nc(OC)n(C)c2=O)c(=O)n1C | 0 |
CSc1nc(O)c(N=CC=Nc2c(O)nc(SC)nc2NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n1 | 0 |
CSc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(N=CC=Nc2c(NC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)nc(SC)n(C)c2=O)c(=O)n1C | 0 |
COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(C(=O)CCl)c(=O)n1C | 0 |
COc1nc(NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(C(=O)CCl)c(=O)n1C | 0 |
CC(=O)OCC1OC(Nc2cc(O)nc(O)n2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(Nc2cc(=O)n(C)c(=O)[nH]2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2c(n1)OCC2=O | 0 |
CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O | 0 |
Cc1c(OC(C)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12 | 0 |
Cc1c(C)c2ccc(OC(C)C(=O)O)cc2oc1=O | 0 |
CC(Oc1ccc2c(-c3ccc(Cl)cc3)cc(=O)oc2c1)C(=O)O | 0 |
CC(Oc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1)C(=O)O | 0 |
Cc1c(C(=N)N)oc2ccccc12.Cl | 0 |
CC(Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O | 0 |
O=C(C=Cc1ccc(O)cc1)c1cc(Cl)ccc1O | 0 |
CC(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)O | 0 |
O=C1CC2C=C(S(=O)(=O)c3ccccc3)C1N(Cc1ccccc1)C2=O | 0 |
COC1(OC)CC2C=C(S(=O)(=O)c3ccccc3)C1N(Cc1ccccc1)C2=O | 0 |
O=C1CC2C(=O)N(Cc3ccccc3)C1C=C2S(=O)(=O)c1ccccc1 | 0 |
COC1(OC)CC2C(=O)N(Cc3ccccc3)C1C=C2S(=O)(=O)c1ccccc1 | 0 |
COC1(OC)CC2C(=O)N(Cc3ccccc3)C1C(S(=O)(=O)c1ccccc1)C2S(=O)(=O)c1ccccc1 | 0 |
O=C1CC2C(=O)N(Cc3ccccc3)C1C(S(=O)(=O)c1ccccc1)C2S(=O)(=O)c1ccccc1 | 0 |
CCC(CO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO | 0 |
CCN(CC)CC.O=C1c2ccccc2C(=O)C1(Cl)C1(S(=O)(=O)O)c2ccccc2-c2ccccc21 | 0 |
CN1C(=O)C(Cl)(C(Cl)(Cl)S(=O)(=O)O)C(=O)c2ccccc21.c1ccncc1 | 0 |
COc1nc(OC)c2c(=O)oc(-c3ccccc3)cc2n1 | 0 |
COc1ccc2c(c1OC)CN(C)CCc1cc3c(c(OC)c1C(=O)C2)OCO3 | 0 |
O=[N+]([O-])C(=C(c1ccccc1)c1ccccc1)[N+](=O)[O-] | 0 |
O=[N+]([O-])C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
COc1ccc(C(=C[N+](=O)[O-])c2ccc(OC)cc2)cc1 | 0 |
COc1ccc(C(=C(C#N)C#N)c2ccc(OC)cc2)cc1 | 0 |
O=[N+]([O-])C(=C1c2ccccc2-c2ccccc21)[N+](=O)[O-] | 0 |
O=[N+]([O-])C=C1c2ccccc2-c2ccccc21 | 0 |
N#CC1CC2(C1)OCCS2 | 0 |
CC=C1C=[N+]([O-])C2CC1C(C(=O)OC)C13CC(OC)OC21Nc1ccccc13 | 0 |
COc1ccc2c(c1)OCCCN(C)OC2c1ccccc1 | 0 |
O=S1OC2(c3ccccc3-c3ccccc32)c2ccccc21 | 0 |
O=C1CCC(S(=O)(=O)c2ccccc2)C(C=Cc2ccccc2)O1 | 0 |
O=[N+]([O-])c1nccn1COCCO | 0 |
CCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC1C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)OC1C | 1 |
OCCC1(O)CCC(O)CC1 | 0 |
Cn1c(=O)c2ccc(-c3ccc(Br)cc3)nc2n(C)c1=O | 0 |
CC1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1 | 0 |
Cc1c(-c2ccccc2)c(=O)oc2ccc(Cl)cc12 | 0 |
COc1ccc(C2(CN(C)C)COc3cc(OC)c(OC)cc3C2=O)cc1OC | 0 |
COc1ccc(C2COc3c(ccc(OC)c3OC)C2=O)cc1OC | 0 |
C=C=C(CC)C(C(=O)OC)N(CC)CC.Cl | 0 |
CCC1=CC2CC(C(=O)OC)C1(N(C)C)C2=O | 0 |
O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O | 0 |
O=S1C(=c2ccc(=C3Sc4ccccc4S3)cc2)Sc2ccccc21 | 0 |
BrC12c3ccccc3Sc3ccccc3C1(Br)c1ccccc12 | 0 |
N#CC(C#N)=c1ccc(=C2NCC3CCCN23)cc1 | 0 |
CC1=C(C)CC2(SC1)C(=O)c1ccccc1C2=O | 0 |
COc1cc2noc(-c3ccccc3)c2cc1OC | 0 |
N#CC1(C#N)C=CC(=C2OCC3CCCN23)C=C1 | 0 |
O=C(c1c(O)cc(O)cc1O)C1Cc2ccccc21 | 0 |
C[S+]=c1sc2ccccc2s1.O=S(O)(=[OH+])F | 0 |
O=C1c2ccccc2C(=O)c2c1ccc1conc21 | 0 |
O=C1c2ccccc2-c2ccccc2C(=O)C1(Br)Br | 0 |
O=C1C(=NO)S(=O)(=O)c2ccccc21 | 0 |
O=C1C(=NO)c2ccccc2S1(=O)=O | 0 |
COc1cc2c(c(OC)c1OC)CCNC2C1=C(O)COC1=O | 0 |
CCOC(=O)N1CCc2cc(OC)c(OC)c3c2C1CC3=O | 0 |
Cc1cc2c(c(N)c1C)C(=O)c1ccccc1C2=O | 0 |
COc1cc2ccnc3c2c(c1OC)-c1coc(SC)c1-3 | 0 |
O=C(O)C1c2ccccc2C(C(=O)O)c2ccccc21 | 0 |
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