smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)ONC(C(=O)C(C)(C)C)C(=O)C(C)(C)C | 0 |
CC(C)(C)C(=O)C(Cc1ccccc1)C(=O)C(C)(C)C | 0 |
CC(C)(C)C(=O)C(C(=O)C(C)(C)C)C(=O)C(C)(C)C | 0 |
CC(C)(C)C(=O)C(C(=O)c1ccccc1)C(=O)C(C)(C)C | 0 |
CN(C)CCCNC(=O)CNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F | 0 |
CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F | 1 |
CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F | 0 |
CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F | 0 |
CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n(C)c1.O=C(O)C(F)(F)F | 0 |
CCOC(=O)C1(C)CC(O)C(=O)N1C | 0 |
CN1C(=O)C(O)CC1c1ccccc1 | 0 |
CN1C(=O)C(O)CC1c1ccc(F)cc1 | 0 |
CCOC(=O)C1CC(O)C(=O)N1C | 0 |
CCOC(=O)CC1C(O)C(=O)N(C)C1c1ccccc1 | 0 |
COCCOCc1nc(C#N)c(N)o1 | 0 |
N#Cc1nc(-c2ccccc2C(=O)O)oc1N | 0 |
N#Cc1nc(CCC(C(=O)O)N2C(=O)c3ccccc3C2=O)oc1N | 0 |
N#Cc1nc(CCC(c2nc(C#N)c(N)o2)N2C(=O)c3ccccc3C2=O)oc1N | 0 |
N#Cc1nc(C=Cc2cccnc2)oc1N | 0 |
N#Cc1nc(C(F)(F)F)oc1N | 0 |
N#Cc1nc(C2CCC2)oc1N | 0 |
CC1(C)OCC2OC3(c4nc(C#N)c(N)o4)OC(C)(C)OC3C2O1 | 0 |
N#Cc1nc(-c2cccc(-c3nc(C#N)c(N)o3)n2)oc1N | 0 |
N#Cc1nc(C(O)c2ccccc2)oc1N | 0 |
CC(O)c1nc(C#N)c(N)o1 | 0 |
N#Cc1nc(C#N)c(NC(=O)c2ccccc2C(=O)O)[nH]1 | 0 |
CC(C)COP(=O)(OCC(C)C)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F | 0 |
CC(C)OP(=O)(OC(C)C)C(C)(C)O | 0 |
CC(C)OP(=O)(OC(C)C)C(C(F)(F)F)C(F)(F)F | 0 |
CCCCCCOP(=O)(OCCCCCC)OC(C(=O)OC)C(F)(F)F | 0 |
CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(=O)OCC)C(F)(F)F | 0 |
CC1(C)CN=C(Nc2ccc(Cl)cc2)S1 | 0 |
CC1(C)CN=C(Nc2ccc(F)c(Cl)c2)S1 | 0 |
CC1(C)CN=C(Nc2ccc(F)cc2)S1 | 0 |
CC1(C)CN=C(Nc2cccc(C(F)(F)F)c2)S1 | 0 |
CC1(C)CN=C(Nc2ccc(F)c(F)c2)S1 | 0 |
CC1CN=C(Nc2cccc(F)c2)S1 | 0 |
Fc1cccc(NC2=NCC(CI)S2)c1 | 0 |
FC(F)(F)c1cccc(NC2=NCC(CI)S2)c1 | 0 |
O=C(Nc1ccccc1)N(C1=NCC(CI)S1)c1ccc(F)cc1F | 0 |
Fc1ccc(NC2=NCC(CI)S2)c(F)c1 | 0 |
NS(=O)(=O)c1ccc(NC2=NCC(CI)S2)cc1 | 0 |
Cc1ccc(S(=O)(=O)NNCNC(=O)c2ccccc2)cc1 | 0 |
Cc1ccnc(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)c1 | 0 |
CCCC(=O)NC(Nc1cc(C)ccn1)(C(=O)OCC)C(F)(F)F | 1 |
CCOC(=O)C(NCc1ccccc1)(NC(=O)c1ccccc1)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(N1CCOCC1)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)on1)C(F)(F)F | 0 |
CCOC(=O)C(NCc1ccc2c(c1)OCO2)(NC(=O)c1ccccc1)C(F)(F)F | 0 |
CCOC(=O)C(NCc1cccc(C(F)(F)F)c1)(NC(=O)c1ccccc1)C(F)(F)F | 0 |
CCCC(=O)NC(C(=O)OCC)(N1CCOCC1)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)CC)(Nc1ccc(F)c(Cl)c1)C(F)(F)F | 0 |
CCOC(=O)C(NCc1cccc(C(F)(F)F)c1)(NC(=O)CC)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1cccc(C)c1)C(F)(F)F | 0 |
CCOC(=O)C(Cl)(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F | 0 |
CCOC(=O)C(O)(NC(=O)c1ccccc1F)C(F)(F)F | 0 |
CCOC(=O)C(O)(NC(C)=O)C(F)(F)F | 0 |
CCOC(=O)C(O)(NC(=O)c1ccc(F)cc1)C(F)(F)F | 0 |
C=CC(=O)NC(O)(C(=O)OCC)C(F)(F)F | 0 |
OC[P+](CO)(CO)C12CC3CC(CC(C3)C1)C2.[Cl-] | 0 |
CCOC(=O)Cc1csc(NC(NC(=O)OCC)(C(=O)OCC)C(F)(F)F)n1 | 0 |
CCOC(=O)C(Cl)(NC(=O)c1ccc(F)cc1)C(F)(F)F | 0 |
O=C(NC(Cl)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 | 0 |
O=C(NC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 | 0 |
Cc1ccccc1C(=O)NC(O)(C(F)(F)F)C(F)(F)F | 0 |
CCOC(=O)C(Cl)(NC(=O)OCc1ccccc1)C(F)(F)F | 0 |
CCCC(=O)NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F | 0 |
CC(C)CC(=O)NC(NC(C)C)(C(F)(F)F)C(F)(F)F | 0 |
O=C(NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F | 0 |
O=C(NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)CC(C)C)(NC(C)C)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)CC(C)C)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F | 0 |
CCCC(=O)NC(NC1CCCCC1)(C(=O)OCC)C(F)(F)F | 0 |
CCOC(=O)C(NC(C)=O)(Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F | 0 |
CCOC(=O)NC(NC1=NCCS1)(C(=O)OCC)C(F)(F)F | 0 |
CCOC(=O)NC(Nc1ccc(F)cc1)(C(=O)OCC)C(F)(F)F | 0 |
CCOC(=O)NC(Nc1ccc(F)c(F)c1)(C(=O)OCC)C(F)(F)F | 0 |
CCC(=O)COc1ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 | 0 |
CCOC(=O)C(=CNc1ccc(S(N)(=O)=O)cc1)C(=O)OCC | 0 |
C=CCNC(=O)NNC(O)(C(=O)OCC)C(F)(F)F | 0 |
CCOC(=O)C(=CNc1ccc(NC2=NCC(C)S2)cc1)C(=O)OCC | 0 |
CCOC(=O)C(=CNc1ccc(F)c(F)c1)C(=O)OCC | 0 |
CCOC(=O)C(=CNc1ccc(N(C2=NCC(C)S2)c2ccc(F)c(Cl)c2)cc1)C(=O)OCC | 0 |
O=c1oc(C(C(F)(F)F)C(F)(F)F)nc2ccccc12 | 0 |
O=C(N=C1SCCN1C(=O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(Nc1ccc(Cl)cc1C(F)(F)F)C(F)(F)F | 0 |
CC(=O)N(CN1C(=O)CCC1C(=O)O)c1ccccc1 | 0 |
COc1ccccc1N(CN1C(=O)CCC1C(=O)O)C(C)=O | 0 |
COc1cccc(N(CN2C(=O)CCC2C(=O)O)C(C)=O)c1 | 0 |
COc1ccc(N(CN2C(=O)CCC2C(=O)O)C(C)=O)cc1 | 0 |
CC(=O)N(CN1C(=O)CCC1C(=O)O)c1ccc(C)cc1 | 0 |
CC(=O)N(CN1C(=O)CCC1C(=O)O)c1cccc(O)c1 | 0 |
CC(=O)N(CN1C(=O)CCC1C(=O)O)c1ccccc1Cl | 0 |
COc1ccc(OC)c(N(CN2C(=O)CCC2C(=O)O)C(C)=O)c1 | 0 |
COC(=O)C1CCC(=O)N1CN(C(C)=O)c1ccccc1 | 0 |
COC(=O)C1CCC(=O)N1CN(C(C)=O)c1cc(OC)ccc1OC | 0 |
COC(=O)C1CCC(=O)N1CN(C(C)=O)c1cccc(O)c1 | 0 |
COC(=O)C1CCC(=O)N1CN(C(C)=O)c1ccccc1Cl | 0 |
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