| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc1cccn2cc(cc12)C#N |
| InChI | InChI | 1.06 | InChI=1S/C21H20ClN3O3/c1-3-21(26)24(2)9-10-27-20-12-16(22)6-7-19(20)28-18-5-4-8-25-14-15(13-23)11-17(18)25/h4-8,11-12,14H,3,9-10H2,1-2H3 |
| InChIKey | InChI | 1.06 | JGVPYFGTILBIQL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc2cccn3cc(cc23)C#N |
| SMILES | CACTVS | 3.385 | CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc2cccn3cc(cc23)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(C)CCOc1cc(ccc1Oc2cccn3c2cc(c3)C#N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(C)CCOc1cc(ccc1Oc2cccn3c2cc(c3)C#N)Cl |
