種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C21H20N2O3S/c1-22(2)19-15(10-14-8-5-7-13-6-3-4-9-16(13)14)11-18(24)23-17(21(25)26)12-27-20(19)23/h3-9,11,17H,10,12H2,1-2H3,(H,25,26)/p+1/t17-/m1/s1 |
InChIKey | InChI | 1.03 | BCEJXMPUFHXHBT-QGZVFWFLSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | C[NH+](C)C1=C2SC[C@@H](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O |
SMILES | CACTVS | 3.385 | C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[NH+](C)C1=C2N([C@H](CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4 |
SMILES | OpenEye OEToolkits | 2.0.6 | C[NH+](C)C1=C2N(C(CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4 |