種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | COc1c(OC)cc(cc1OC)C(=O)c2cnc(n2)c3c4c(ccc3)ncc4 |
InChI | InChI | 1.03 | InChI=1S/C21H19N3O4/c1-26-17-9-12(10-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-5-4-6-15-13(14)7-8-22-15/h4-11,22H,1-3H3,(H,23,24) |
InChIKey | InChI | 1.03 | WDMPGPZDSGODDF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3cccc4[nH]ccc34 |
SMILES | CACTVS | 3.385 | COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3cccc4[nH]ccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc(cc(c1OC)OC)C(=O)c2c[nH]c(n2)c3cccc4c3cc[nH]4 |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc(cc(c1OC)OC)C(=O)c2c[nH]c(n2)c3cccc4c3cc[nH]4 |