種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | N#C\C(c2c1ccc(Cl)c(Cl)c1n(c2C(=O)OCC)C)=C\N |
SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1\C(=C/N)C#N |
SMILES | CACTVS | 3.341 | CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1C(=CN)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)/C(=C\N)/C#N |
SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)C(=CN)C#N |
InChI | InChI | 1.03 | InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6- |
InChIKey | InChI | 1.03 | CXJCGSPAPOTTSF-VURMDHGXSA-N |