種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | [O-]c1c(nc(n1CC=O)C(N)C(O)C)Cc2ccc(O)cc2 |
InChI | InChI | 1.06 | InChI=1S/C15H19N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,13,19-20,23H,6-7,16H2,1H3,(H,21,22)/p-1/t8-,13+/m1/s1 |
InChIKey | InChI | 1.06 | ZZDUPPDIGFNMHM-OQPBUACISA-M |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O)=O |
SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](c1nc(c(n1CC(=O)O)[O-])Cc2ccc(cc2)O)N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(c1nc(c(n1CC(=O)O)[O-])Cc2ccc(cc2)O)N)O |