種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(NC(NC(C)c1cc(OC)c(cc1)c2cnco2)=O)ccccc3 |
InChI | InChI | 1.03 | InChI=1S/C19H19N3O3/c1-13(21-19(23)22-15-6-4-3-5-7-15)14-8-9-16(17(10-14)24-2)18-11-20-12-25-18/h3-13H,1-2H3,(H2,21,22,23)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | UDNLNRJCNHAFEZ-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1c2ocnc2)[C@H](C)NC(=O)Nc3ccccc3 |
SMILES | CACTVS | 3.385 | COc1cc(ccc1c2ocnc2)[CH](C)NC(=O)Nc3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](c1ccc(c(c1)OC)c2cnco2)NC(=O)Nc3ccccc3 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1ccc(c(c1)OC)c2cnco2)NC(=O)Nc3ccccc3 |