種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1COCCN1c2ccc(c(c2)OC)NC(=O)c3cccc(n3)c4nncc4 |
InChI | InChI | 1.03 | InChI=1S/C20H21N5O3/c1-27-19-13-14(25-9-11-28-12-10-25)5-6-17(19)23-20(26)18-4-2-3-15(22-18)16-7-8-21-24-16/h2-8,13H,9-12H2,1H3,(H,21,24)(H,23,26) |
InChIKey | InChI | 1.03 | RAFFLDOJXQAJPF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH]ncc3)N4CCOCC4 |
SMILES | CACTVS | 3.385 | COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH]ncc3)N4CCOCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4CCOCC4 |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4CCOCC4 |