種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | NC(C2=NC(=[C@H]c1ccc(cc1)C#N)C(N2CC(O)=O)=O)C(O)C |
InChI | InChI | 1.03 | InChI=1S/C16H16N4O4/c1-9(21)14(18)15-19-12(16(24)20(15)8-13(22)23)6-10-2-4-11(7-17)5-3-10/h2-6,9,14,21H,8,18H2,1H3,(H,22,23)/b12-6-/t9-,14+/m1/s1 |
InChIKey | InChI | 1.03 | IPIWCCQKJIIXPN-XPXYSCHSSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(cc2)C#N)/C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)C#N)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)C#N)/C(=O)N1CC(=O)O)N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C1=NC(=Cc2ccc(cc2)C#N)C(=O)N1CC(=O)O)N)O |