SMILES
stringlengths 17
198
| label
int64 0
1
|
|---|---|
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c(C)c(NCC)c1)Cc1ccccc1 | 1 |
FC(F)(F)c1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 |
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2nccn2C)CC12CCC2)CC(C)(C)C | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cc(F)cc2)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 |
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(F)cc2)ccc1F)N | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 |
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C)COC | 1 |
Clc1cnc(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1 | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 |
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2nccc(c2)C(C)(C)C)C1 | 1 |
O1c2c(cc(cc2)-c2cc(OC)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 1 |
Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC)cc1 | 1 |
O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 1 |
O(c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1)C1CCCC1 | 1 |
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(C)C)N | 1 |
O=C1N(C)C(=NC1(c1cc(ccc1)-c1nccnc1)c1ccncc1)N | 1 |
Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1 | 1 |
Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 |
Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1 | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(=O)[O-])C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1 | 1 |
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C1CCCC1)N | 1 |
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1 | 1 |
Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1 | 1 |
O1c2c(cc(cc2)-c2cc(OCC)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 1 |
s1ccnc1-c1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(Oc4ncc(cc24)CC(C)(C)C)CCC3)c1F | 1 |
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)C | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2ncccc2)CC1)c1cc(ccc1)C(C)(C)C | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCOC)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 |
S1(=O)(=O)N(CCCC1)c1cc(ccc1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 |
FC(F)(F)c1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 |
S(=O)(=O)(N(C)c1cc(ccc1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C | 1 |
S1(=O)(=O)CC(Cc2cc(OCCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 |
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\O)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C | 1 |
Fc1ccccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(OC)c1)C(C)(C)C | 1 |
S1(=O)(=O)CC(Cc2cc(CC(OC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 |
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1nc(C)c(OC)c(c1)C | 1 |
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)(F)F)Cc1ccccc1)C | 1 |
S1(=O)(=O)CC(Cc2cc(-c3occc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 |
Brc1cc2n(ccc2cc1)CC(=O)NC(=[NH2+])NCc1cc(Cl)c(NC(=O)C)c(Cl)c1 | 1 |
Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(OCC)c(OCC)cc1 | 1 |
Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCC2)N)c1ccc(OC(F)(F)F)cc1 | 1 |
Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCCC2)N)c1ccc(OC(F)(F)F)cc1 | 1 |
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C)N | 1 |
FCCCC(=O)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 |
FCCC[C@@H](F)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 |
FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1 | 1 |
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C(C)C | 1 |
s1cc(cc1CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1 | 1 |
Clc1scc(c1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1 | 1 |
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(C)C)ccc2)C1 | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)CC | 1 |
O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(C)c1cc(ccc1)C(C)C)C | 1 |
s1ccnc1NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C | 1 |
S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC1CCOCC1)Cc1ccccc1)(=O)=O | 1 |
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C1CC1 | 1 |
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2occ(c2c1)CC)Cc1ccccc1 | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1 | 1 |
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C)ccc1F)N | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOC1 | 1 |
O=C(NCc1cccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 |
Fc1c(cccc1OC)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1 | 1 |
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C | 1 |
O(C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 |
O1CCOc2c1cc(cc2)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCC | 1 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCCC | 1 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\C1CC1 | 1 |
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(F)cc1 | 1 |
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1nccnc1 | 1 |
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1 | 1 |
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C | 1 |
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC | 1 |
O(C)c1ccc(cc1)C1(N=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cccnc1 | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCc2nc(ncc2C1)C)c1cc(ccc1)C(C)(C)C | 1 |
S(=O)(=O)(Nc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C | 1 |
S1(=O)(=O)CC(Cc2cc(C3CC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]CC(O)C1 | 1 |
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3C(C2)C3)C)c(F)cc1 | 1 |
O(C)c1cccnc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N | 1 |
O(C)c1ccc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1 | 1 |
Fc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 |
O(C)c1ccc(cc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1 | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NOC)CC1)c1cc(ccc1)C(C)(C)C | 1 |
o1cccc1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1 | 1 |
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1cc(ncc1)C)N | 1 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)=C | 1 |
Fc1ccc(cc1OCCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 |
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C)N | 1 |
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1 | 1 |
S1(=O)(=O)CC(Cc2cc(OCCOC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 |
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C(C)(C)C | 0 |
Brc1cc2c(n(cc2)CC(=O)NC(=[NH2+])NCc2cc(Cl)c(NC(=O)C)c(Cl)c2)cc1 | 0 |
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cncnc1 | 0 |
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccncc1 | 0 |
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC(F)(F)F)cc2)ccc1F)N | 0 |
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c(OC)c(NCC)c1)Cc1ccccc1 | 0 |