smiles
stringlengths 2
323
| selfies
stringlengths 4
1.08k
| target
int64 0
1
|
|---|---|---|
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[NH+]1CCCCC1 | [C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][C][C@@H1][C@H1][Branch2][Ring2][C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C@H1][Branch1][N][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Ring1][=N][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C@@H1][Ring2][Ring1][=C][NH1+1][C][C][C][C][C][Ring1][=Branch1] | 0 |
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H]([NH+]6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 | [C][=C][C][N+1][Branch2][Branch1][N][C@H1][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@][Ring2][Ring1][=Branch2][Branch1][C][C][C@H1][Ring2][Ring1][=N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring2][Ring2][Branch2] | 0 |
CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O | [C][C][Branch1][C][C][C][C@H1][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][Branch1][C][N][=O] | 1 |
CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCC[NH+]=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O | [C][C][Branch1][C][C][C][C][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][Branch1][C][N][=O] | 0 |
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 | [C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | 0 |
CC(C)[NH2+]CC(O)COc1cccc2[nH]ccc12 | [C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | 0 |
CCCCCNC(=[NH2+])N/N=C/c1c[nH]c2ccc(OC)cc12 | [C][C][C][C][C][N][C][=Branch1][C][=NH2+1][N][/N][=C][/C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2] | 0 |
CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][NH1][C][=C][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring1][=C] | 0 |
COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[NH+](C)CC3 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][Ring2][C][Ring1][O][NH1+1][Branch1][C][C][C][C][Ring1][N] | 0 |
C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 | [C][NH1+1][C][C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#C] | 0 |
C=CC[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 | [C][=C][C][NH1+1][C][C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#C] | 0 |
C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2 | [C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] | 0 |
C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 | [C][NH1+1][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | 0 |
CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2 | [C][C][Branch1][C][C][N+1][Branch1][C][C][C@@H1][C][C][C@@H1][Ring1][=Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | 0 |
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH2+]C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O | [C][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][C][C][NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][Branch1][C][N][=O] | 0 |
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O | [C][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][Branch1][C][N][=O] | 0 |
CCNC(NCC)=[NH+]CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCC[NH+]=C(NCC)NCC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O | [C][C][N][C][Branch1][Ring2][N][C][C][=NH1+1][C][C][C][C][C@H1][Branch2][#Branch2][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][C][C][NH1+1][=C][Branch1][Ring2][N][C][C][N][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][Branch1][C][N][=O] | 0 |
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | [C][C@H1][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][C][O][C@@H1][Ring2][Ring2][N][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O] | 0 |
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | [C][C@H1][O][C@@H1][Branch2][#Branch1][Ring2][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][Ring1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][C][C][O][C@@H1][Ring2][Ring2][O][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O] | 0 |
CC(=O)O[C@H]1C[C@H](OC2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O | [C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch2][#Branch1][Ring2][O][C][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][Ring1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][C][O][C][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][C][C][O][C@@H1][Ring2][Ring2][O][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Branch1][Ring2][O] | 0 |
C[C@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 | [C][C@H1][Branch1][#C][NH2+1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 0 |
COc1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2ccc(O)c(NC=O)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | 0 |
COc1ccc(CC(C)[NH2+]CC(O)c2ccc(O)c(NC=O)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | 0 |
Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 | [N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | 0 |
Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1 | [C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][Ring1][P] | 0 |
COc1cnc([N-]S(=O)(=O)c2ccc(N)cc2)nc1 | [C][O][C][=C][N][=C][Branch2][Ring1][Ring2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=C][Ring1][P] | 0 |
Oc1ccc(OCc2ccccc2)cc1 | [O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | 0 |
C[NH2+]CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | [C][NH2+1][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
C[NH2+]CC[C@@H](Oc1ccccc1C)c1ccccc1 | [C][NH2+1][C][C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | [NH3+1][C][C][C][C][C@H1][Branch2][Ring1][Ring2][NH2+1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1] | 0 |
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | [C][C@H1][Branch2][Ring1][Ring2][NH2+1][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1] | 0 |
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-] | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1] | 0 |
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | [N][C][=Branch1][C][=NH2+1][N][C][C][C][C@@H1][Branch2][#Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][S][S][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Ring2][Ring2][P][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O] | 0 |
NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C([NH3+])CSSCC(C(=O)N2CCCC2C(=O)NC(CCC[NH+]=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][S][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][Ring2][=Branch1][Branch1][=O] | 0 |
NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C([NH3+])CSSCC(C(=O)N2CCCC2C(=O)NC(CCCC[NH3+])C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][S][C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][Ring2][=Branch1][Ring1][=O] | 0 |
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 | [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][=N][N][=C][N][Ring1][Branch1][Ring1][P] | 0 |
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | [C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C] | 0 |
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 | [C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][Ring1] | 0 |
N#CC(CC[NH+]1CCC(C(=O)[O-])(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 | [N][#C][C][Branch2][Ring1][N][C][C][NH1+1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCOC(=O)C1(c2ccccc2)CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH1+1][Branch2][Ring1][#Branch2][C][C][C][Branch1][Ring1][C][#N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=N] | 0 |
CN(C)C(=O)C(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][NH1+1][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
[NH3+]Cc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CS[C@H]12 | [NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][S][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][O-1][C][S][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | 0 |
O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 | [O][=C][Branch1][C][O-1][C][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][S][Ring1][S] | 0 |
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1] | 0 |
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | [O][=C][Branch1][C][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | 0 |
Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][P][Cl] | 0 |
Cc1cccc(Nc2ccccc2C(=O)[O-])c1C | [C][C][=C][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][S][C] | 0 |
NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 | [N][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2] | 0 |
C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1 | [C][NH2+1][/C][=Branch1][#Branch1][=C][\N+1][=Branch1][C][=O][O-1][N][C][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][O][Ring1][=Branch2] | 0 |
CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1ccc(C[NH+](C)C)o1 | [C][N][/C][=Branch1][#Branch1][=C][\N+1][=Branch1][C][=O][O-1][NH2+1][C][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][O][Ring1][=Branch2] | 0 |
Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=C][=O] | 1 |
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 | [O][=C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring1][C] | 1 |
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 | [O][=C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring1][C] | 0 |
[NH3+]C12CC3CC(CC(C3)C1)C2 | [NH3+1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | 0 |
CC([NH3+])C12CC3CC(CC(C3)C1)C2 | [C][C][Branch1][C][NH3+1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | 0 |
CC12CC3CC(C)(C1)CC([NH3+])(C3)C2 | [C][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Branch1][C][NH3+1][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N] | 0 |
O=c1[nH]cc(F)c(=O)[nH]1 | [O][=C][NH1][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][Ring1][Branch2] | 0 |
O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1 | [O][=C][NH1][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=Branch1][C][=O][NH1][Ring1][=C] | 0 |
O=c1[nH]cc(F)c(=O)[nH]1 | [O][=C][NH1][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][Ring1][Branch2] | 1 |
Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 | [N][C][N][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=Ring1][#C] | 1 |
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | [N][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][=Ring1][S] | 0 |
Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 | [N][C][N][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=Ring1][#C] | 0 |
OCC[NH+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | [O][C][C][NH1+1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][C][O] | 0 |
CCCC[NH+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | [C][C][C][C][NH1+1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][C][O] | 0 |
CCCCCCCCC[NH+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | [C][C][C][C][C][C][C][C][C][NH1+1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][C][O] | 0 |
O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O | [O][=N+1][Branch1][C][O-1][O][C@@H1][C][O][C@H1][C@@H1][Ring1][Branch1][O][C][C@@H1][Ring1][Branch1][O] | 0 |
O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O | [O][C@@H1][C][O][C@H1][C@@H1][Ring1][Branch1][O][C][C@@H1][Ring1][Branch1][O] | 0 |
O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] | [O][=N+1][Branch1][C][O-1][O][C@H1][C][O][C@H1][C@@H1][Ring1][Branch1][O][C][C@H1][Ring1][Branch1][O][N+1][=Branch1][C][=O][O-1] | 0 |
OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O | [O][C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][F][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O] | 0 |
CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O | [C][C][P][Branch1][Ring1][C][C][Branch1][Ring1][C][C][=Au][S][C@@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O] | 0 |
CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | [C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O] | 0 |
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][=C][C][=C][Branch2][Ring2][#C][C][=C][C][=C][N][=C][N][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][O][Ring2][Ring1][S] | 1 |
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][=C][C][=C][Branch2][Ring2][#C][C][=C][C][=C][N][=C][N][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][O][Ring2][Ring1][S] | 0 |
C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | [C][=C][C@H1][C][NH1+1][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2] | 0 |
C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | [C][=C][C@H1][C][NH1+1][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2] | 0 |
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | [C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][NH1+1][Ring1][=N][C][C@H1][Ring1][P][C][C@@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][Ring2][O][C] | 0 |
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | [C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][NH1+1][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][=Branch1][O][C] | 0 |
COC(=O)[C@H](c1ccccc1)[C@H]1CCCC[NH2+]1 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][C][NH2+1][Ring1][=Branch1] | 0 |
COC(=O)C(c1ccccc1)C1CCCC[NH2+]1 | [C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][NH2+1][Ring1][=Branch1] | 0 |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][=C][C][=N][Ring2][Ring1][N] | 0 |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][=C][C][=N][Ring2][Ring1][N] | 1 |
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 | [C][N][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] | 1 |
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O | [C][N][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O] | 1 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | [C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C] | 0 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | [C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C] | 1 |
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)[O-] | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C@H1][Ring1][=C][C][=Branch1][C][=O][O-1] | 0 |
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-] | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O-1] | 0 |
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]C(C)C3)c(F)c21 | [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][NH2+1][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][#C][Ring2][Ring1][#Branch1] | 0 |
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21 | [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][=N][Ring2][Ring1][Branch1] | 0 |
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][S][C][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][S] | 0 |
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2] | 0 |
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][Ring1][=N][=C][Ring2][Ring1][=Branch2][F] | 1 |
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][Ring1][=N][=C][Ring2][Ring1][=Branch2][F] | 0 |
CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@H]1O | [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][O] | 0 |
CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O | [C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C@@H1][C@@H1][Branch1][P][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][C][O] | 0 |
CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCC[NH+](CCCC)CCCC)cc1 | [C][C][C][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][C][C][NH1+1][Branch1][Branch1][C][C][C][C][C][C][C][C][C][=C][Ring2][Ring1][Ring1] | 0 |
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 | [C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][Branch1][O][O][C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][Branch1][C][I][=C][Ring1][S] | 0 |
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O | [C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=C][=O] | 0 |
CCC1(c2ccccc2)CCC(=O)NC1=O | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=N][=O] | 0 |
CCC1(c2ccccc2)NC(=O)N(C)C1=O | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=N][=O] | 0 |