Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | NC(C2=NC(=[C@H]c1ccc(cc1)[N+]([O-])=O)C(N2CC(O)=O)=O)C(O)C |
InChI | InChI | 1.03 | InChI=1S/C15H16N4O6/c1-8(20)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(5-3-9)19(24)25/h2-6,8,13,20H,7,16H2,1H3,(H,21,22)/b11-6-/t8-,13+/m1/s1 |
InChIKey | InChI | 1.03 | JQDXBTBETHQVKZ-NGDPAIJVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(cc2)[N+]([O-])=O)/C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)[N+]([O-])=O)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)[N+](=O)[O-])/C(=O)N1CC(=O)O)N)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(C1=NC(=Cc2ccc(cc2)[N+](=O)[O-])C(=O)N1CC(=O)O)N)O |