種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CN(C)C(=O)CCOc1ccccc1Oc1cccn2cc(cc12)C#N |
InChI | InChI | 1.06 | InChI=1S/C20H19N3O3/c1-22(2)20(24)9-11-25-18-6-3-4-7-19(18)26-17-8-5-10-23-14-15(13-21)12-16(17)23/h3-8,10,12,14H,9,11H2,1-2H3 |
InChIKey | InChI | 1.06 | UENZVQQFHDXFGK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)CCOc1ccccc1Oc2cccn3cc(cc23)C#N |
SMILES | CACTVS | 3.385 | CN(C)C(=O)CCOc1ccccc1Oc2cccn3cc(cc23)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)C(=O)CCOc1ccccc1Oc2cccn3c2cc(c3)C#N |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)C(=O)CCOc1ccccc1Oc2cccn3c2cc(c3)C#N |