SMILES
stringlengths 17
198
| label
int64 0
1
|
|---|---|
Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1 | 0 |
s1cc(nc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCOCC1)c1cc(-n2nccc2)ccc1 | 0 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C[C@@H](CC)C | 0 |
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1 | 0 |
O1c2c(cc(cc2)-c2cccnc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 |
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(=O)CC1)c1cc(ccc1)C(C)(C)C | 0 |
O(C)c1ccc(cc1C1CCCC1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 0 |
O1CCc2cc(ccc12)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 0 |
OC(C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)C)CC(C)C)CC(C(=O)NCCCC)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)-c1ccoc1 | 0 |
Fc1ccc(cc1OCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cc(cc2)C#N)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 |
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(F)(F)F | 0 |
S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC(F)(F)F)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
S1(=O)(=O)CC(Cc2cc(O)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
Clc1ccc(nc1)C(=O)Nc1cc(C2(Oc3c(cccc3)C(=N2)N)C)c(F)cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C([NH3+])C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C)C | 0 |
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccncc1 | 0 |
S(=O)(=O)(N(c1ccccc1OC)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C | 0 |
Oc1ccc(cc1-c1nccc(c1)C#CC)C1(N=C(C)C(=N1)N)C1CC1 | 0 |
Fc1ncccc1-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 0 |
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCCCC2)N)c1ccc(OC(F)(F)F)cc1 | 0 |
O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(cc1)C | 0 |
O=C1N(C)C(=NC1(c1cc(ccc1)-c1ccccc1)c1ccncc1)N | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(CC)(C)C | 0 |
S1(=O)(=O)CC(Cc2cc(OC(F)(F)F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
S1(=O)(=O)CC(Cc2cc(CCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
S1(=O)(=O)CC(Cc2cc(CCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
Clc1cc(ccc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1 | 0 |
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)CC(C)(C)C | 0 |
FC(F)(F)c1nccc(c1)C1(N=C(N)c2c1cccc2)c1cc(ccc1)-c1cncnc1 | 0 |
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1 | 0 |
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(F)cnc1)c1ccncc1 | 0 |
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCC2)N)C)c(F)cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1onc(c1)CC(C)(C)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(OC)CC1)c1cc(ccc1)C(C)(C)C | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(OC)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 |
O=C1N(C)C(=N[C@]1(c1cc(nc(c1)C)C)c1cc(ccc1)-c1cncnc1)N | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)(C)C | 0 |
s1cc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)[C@H](O)[C@H]1[NH2+]Cc2c(C1)cccc2OC | 0 |
Brc1cc(ccc1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O | 0 |
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C(C)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C | 0 |
Fc1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 0 |
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C | 0 |
O(C)c1ccc(cc1C#N)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 0 |
O=C1N(C)C(=N[C@]1(c1cc(nc(c1)C)CC)c1cc(ccc1)-c1cncnc1)N | 0 |
OC(C(NC(=O)C1CC(CCC1)C(N(C(=O)CC)C)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C | 0 |
S1(=O)(=O)CC(Cc2cc(CCCC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 |
S1(=O)(=O)CC(Cc2cc(-c3ccoc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C | 0 |
O1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 |
Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C | 0 |
Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc2OCOc2cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(c1)C(=O)C)C(C)(C)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(F)(F)F)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C#N)(C)C | 0 |
Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(O)c1)C(C)(C)C | 0 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 |
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)c1ccncc1 | 0 |
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C | 0 |
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C | 0 |
Brc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 |
FCC([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C | 0 |
S(=O)(=O)(N(Cc1ccccc1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1OCCC1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(c1)C)C(C)(C)C | 0 |
s1c(C)c(cc1CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1 | 0 |
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C | 0 |
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C | 0 |
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc2OCCOc2cc1 | 0 |
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2CC(N=C12)(C)C)N)c1ccc(OC(F)(F)F)cc1 | 0 |
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(cc1)C#N)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)NCCCC)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 |
S1(=O)(=O)CC(Cc2cc(CCC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(C)(C)C | 0 |
FC(F)(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 0 |
FC(F)Oc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 0 |
S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
FC(F)(F)Oc1ccc(cc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)CCC1CC1 | 0 |
S(=O)(=O)(C)C1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC=O)CC1)c1cc(ccc1)C(C)(C)C | 0 |
O=C1N(C)C(=N[C@]1(C1CCCCC1)c1cc(NC(=O)COC)ccc1)N | 0 |
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccncc1)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nn(cc1)CC(C)(C)C | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CC1CC1)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 |
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(F)(F)F)ccc2)C1 | 0 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCC1)c1cc(ccc1)C(C)(C)C | 0 |
Clc1ccccc1-c1n(Cc2nc(N)c(NCCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1 | 0 |
S1(=O)(=O)CC(Cc2cc3c([nH]nc3CCC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 |
Ic1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 |
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(OC)ccc2cc1 | 0 |
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2nccc(c2)C(C)(C)C)C1 | 0 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C(F)F)(C)C | 0 |