種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CN3CCOCC3 |
SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CN2CCOCC2)N3C=CC(=O)NC3=O |
SMILES | CACTVS | 3.341 | O[CH]1[CH](O)[CH](O[CH]1CN2CCOCC2)N3C=CC(=O)NC3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1COCCN1C[C@H]2[C@@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | C1COCCN1CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O |
InChI | InChI | 1.03 | InChI=1S/C13H19N3O6/c17-9-1-2-16(13(20)14-9)12-11(19)10(18)8(22-12)7-15-3-5-21-6-4-15/h1-2,8,10-12,18-19H,3-7H2,(H,14,17,20)/t8-,10-,11+,12+/m0/s1 |
InChIKey | InChI | 1.03 | LZYQLCIKQTYBER-OHBODLIOSA-N |