種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NO)C(O)C)c2ccc(C#Cc1ccccc1)cc2 |
InChI | InChI | 1.03 | InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17+/m1/s1 |
InChIKey | InChI | 1.03 | SFYISUPIFOZKLQ-DYVFJYSZSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO |
SMILES | CACTVS | 3.370 | C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccccc2)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccccc2)O |