種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(c1nc(OCC)c(C#N)cc1)NCc2cc(OC)ccc2OC |
SMILES_CANONICAL | CACTVS | 3.341 | CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC |
SMILES | CACTVS | 3.341 | CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N |
SMILES | OpenEye OEToolkits | 1.5.0 | CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N |
InChI | InChI | 1.03 | InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22) |
InChIKey | InChI | 1.03 | VEGKZYFYGCWXMN-UHFFFAOYSA-N |