種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C2N1C(=C(SC1C2C(O)C)C3OCCC3)C(=O)O |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(O)=O)[C@H]3CCCO3 |
SMILES | CACTVS | 3.341 | C[CH](O)[CH]1[CH]2SC(=C(N2C1=O)C(O)=O)[CH]3CCCO3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)[C@H]3CCCO3)C(=O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)O)O |
InChI | InChI | 1.03 | InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1 |
InChIKey | InChI | 1.03 | HGGAKXAHAYOLDJ-FHZUQPTBSA-N |