種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(C(\C#N)=C(/O)C1CC1)Nc3ccc(c2ccccc2)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(/C1CC1)=C(/C#N)C(=O)Nc2ccc(cc2)c3ccccc3 |
SMILES | CACTVS | 3.341 | OC(C1CC1)=C(C#N)C(=O)Nc2ccc(cc2)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2ccc(cc2)NC(=O)/C(=C(/C3CC3)\O)/C#N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2ccc(cc2)NC(=O)C(=C(C3CC3)O)C#N |
InChI | InChI | 1.03 | InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/b18-17- |
InChIKey | InChI | 1.03 | CAGGGMPTWTUYHZ-ZCXUNETKSA-N |