smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NNCCO)cccc34)cc2)n1 | 0 |
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NNCCO)cccc23)cc1 | 0 |
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cn2)CC(C)N1 | 0 |
CN1CCN(c2ccc(-n3cc(C(=O)O)c(=O)c4cc(F)c(N5CCN(C)CC5)cc43)nc2)CC1 | 0 |
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(N3CCN(C)CC3)cn2)CC(C)N1 | 0 |
CC(C)N(c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(N2CCN(C)CC2)cn1)C(C)C | 0 |
CCCN(CCC)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(N2CCN(C)CC2)cn1 | 0 |
Nc1ncnc2snnc12 | 0 |
Nc1nc(S)nc2snnc12 | 0 |
CCCCCCCCOC1C(O)C(O)C(O)C(O)C12CO2 | 0 |
O=C1CSC(c2ccccc2O)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | 0 |
O=C1CSC(C=Cc2ccccc2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | 0 |
O=C1CSC(c2ccccc2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | 0 |
Cc1ccc(C2SCC(=O)N2c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc5c4=O)cc3)cc2)cc1 | 0 |
COc1ccc(C2SCC(=O)N2c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc5c4=O)cc3)cc2)cc1 | 0 |
COc1ccc(C2SCC(=O)N2c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc5c4=O)cc3)cc2)cc1OC | 0 |
COc1cc(C2SCC(=O)N2c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc5c4=O)cc3)cc2)cc(OC)c1OC | 0 |
O=C1CSC(c2cccc(Cl)c2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | 0 |
O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | 0 |
O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | 0 |
O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | 0 |
COc1ccccc1C1SCC(=O)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | 0 |
COc1cccc(C2SCC(=O)N2c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc5c4=O)cc3)cc2)c1OC | 0 |
O=C1CSC(c2ccc(Cl)cc2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | 0 |
COc1cc(C2SCC(=O)N2c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc5c4=O)cc3)cc2)ccc1O | 0 |
O=C1CSC(c2ccccc2O)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | 0 |
O=C1CSC(C=Cc2ccccc2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | 0 |
O=C1CSC(c2ccccc2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | 0 |
Cc1ccc(C2SCC(=O)N2c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | 0 |
COc1ccc(C2SCC(=O)N2c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | 0 |
COc1ccc(C2SCC(=O)N2c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1OC | 0 |
COc1cc(C2SCC(=O)N2c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc(OC)c1OC | 0 |
O=C1CSC(c2cccc(Cl)c2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | 0 |
O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | 0 |
O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | 0 |
O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | 0 |
COc1ccccc1C1SCC(=O)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | 0 |
COc1cccc(C2SCC(=O)N2c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)c1OC | 0 |
O=C1CSC(c2ccc(Cl)cc2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | 0 |
COc1cc(C2SCC(=O)N2c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)ccc1O | 0 |
CC(C)(C)OC(=O)NCCNC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O | 0 |
C=CCNC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O | 0 |
COC(=O)CN(CC(=O)NCCNC(=O)OC(C)(C)C)C1CCCCC1N(CC(=O)OC)CC(=O)OC | 0 |
COC(=O)CN(CC(=O)NCCCBr)C1CCCCC1N(CC(=O)OC)CC(=O)OC | 0 |
CC(C)(C)OC(=O)NCC(=O)NC1CC=CCC1NC(=O)CNC(=O)OC(C)(C)C | 0 |
Cl.NC1CCC(N(CC(=O)O)CC(=O)O)C(N(CC(=O)O)CC(=O)O)C1 | 0 |
CC(=O)C1C(=O)C(C(C)=O)C2C3C=CC(C3)C12 | 0 |
CC(C)(C)OC(=O)NC1CC=CCC1NC(=O)OC(C)(C)C | 0 |
CC(=O)NC1CCC(NC(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C1 | 0 |
N#CCN1CCN(CC#N)CCN(CC#N)CCN(CC#N)CC1 | 0 |
N#CCN1CCCN(CC#N)CCN(CC#N)CCCN(CC#N)CC1 | 0 |
O=C(O)CN(CC(=O)O)C1CCCCC1N1CC(=O)OC(=O)C1 | 0 |
NCCNC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O | 0 |
N#CCN(CC#N)C1CC=CCC1N(CC#N)CC#N | 0 |
Cl.NC1CCCCC1NCCNC1CCCCC1N | 0 |
O=C(NC1CCCCC1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1CCCCC1NC(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CC(C)(C)OC(=O)NC1CCCCC1NC(=O)C(=O)NC1CCCCC1NC(=O)OC(C)(C)C | 0 |
c1ccc(C(NC2CCCCC2NCCNC2CCCCC2NC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)NCCN=C=S | 0 |
C=CCNC(=O)CN(CC(=O)OC)C1CCCCC1N(CC(=O)OC)CC(=O)OC | 0 |
O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)NC1CCCCC1NC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
BrC(=C(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1)c1ccccc1 | 1 |
C(=C(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1)c1ccccc1 | 0 |
Oc1ccc(C(=C(Br)c2ccccc2)c2ccc(O)cc2)cc1 | 0 |
COc1ccc(C(=C(Cl)c2ccccc2)c2ccc(OC)cc2)cc1 | 0 |
COc1ccc(C(=C(I)c2ccccc2)c2ccc(OC)cc2)cc1 | 0 |
CCCCCCC(CCl)c1sc(-c2csc(CCNC(=O)OC(C)(C)C)n2)nc1C(=O)OC | 0 |
O=C(n1c(=O)n(-c2ccc(Cl)cc2)c(=O)n1C(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | 0 |
CC(C)(C)n1c(=O)n(C(=O)C(Cl)(Cl)Cl)n(C(=O)C(Cl)(Cl)Cl)c1=O | 0 |
COc1ccc(C2=Nc3cc(C)c(C)cc3NC(c3ccccc3)C2)cc1 | 0 |
CC(C1C(O)CC2(C)C3C=CC4C(C)(C)C(N(C)C)CCC45CC35CCC12C)N(C)C | 0 |
O=C(NCCc1c[nH]c2ccccc12)C1CC1 | 0 |
O=C(NCCc1c[nH]c2ccccc12)C1CCCCC1 | 0 |
O=C(NCCc1c[nH]c2ccccc12)C(F)(F)F | 0 |
CNC(=O)NCCc1c[nH]c2ccccc12 | 0 |
CC(C)NC(=O)NCCc1c[nH]c2ccccc12 | 0 |
O=C(NCCc1c[nH]c2ccccc12)C(F)(F)C(F)(F)F | 0 |
N#CCC(=O)NCCc1c[nH]c2ccccc12 | 0 |
CCCC(=O)Nc1ccc2c(ccn2COC)c1 | 0 |
COc1ccc2[nH]c(Br)c(CCNC(C)=O)c2c1 | 0 |
O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C1CCCCC1 | 0 |
O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)F | 0 |
O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)C(F)(F)F | 0 |
Cn1c(-c2ccccc2)c(CCNC(=O)C2CCC2)c2ccccc21 | 0 |
CCNC(=S)NCCc1c[nH]c2ccccc12 | 0 |
C=CCC(=S)NCCc1c[nH]c2ccccc12 | 0 |
N#CNC1=NC(C(=O)O)CC(=O)N1CCc1c[nH]c2ccccc12 | 0 |
Cl.Nc1ncnc2c1ncn2C1OC(CO)CC1F | 1 |
ClCCN1CCN(CCCl)[Co-4]123([O+]=C1C=CC=CC=C1[OH+]2)[O+]=C1C=CC=CC=C1[OH+]3.[O-][Cl+3]([O-])([O-])O | 0 |
CC[N+]1(CC)CCN[Co-4]123([O+]=C1C=CC=CC=C1[OH+]2)[O+]=C1C=CC=CC=C1[OH+]3.[O-][Cl+3]([O-])([O-])O | 0 |
CN(C)CCNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl | 0 |
N#CC12CC=C(c3ccccc3)N=C1NC(c1ccccc1)=CC2 | 0 |
N#CC12CC3=C(N=C1NC1=C(CCc4ccccc41)C2)c1ccccc1CC3 | 0 |
CCOC(=O)CCC(=NNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)OCC | 0 |
CC(C)=CC(Cc1ccccc1)S(=O)(=O)c1nc2ccccc2s1 | 0 |
O=S(=O)(Cc1nc2ccccc2s1)c1nc2ccccc2s1 | 0 |
O=S(=O)(CC(Cl)c1ccccc1)c1nc2ccccc2s1 | 0 |
O=C1C2=C(CCC2)C2OC1C1C(=O)OCC21 | 0 |
O=[N+]([O-])c1ccc(C(O)(C#CCN2CCCC2)c2ccccc2)cc1 | 0 |
O=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CCNC(=O)OCC1c2ccccc2-c2ccccc21 | 0 |
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