種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C2N4N(C3c1ccc(OC)cc1OCC23)CCC4=O |
InChI | InChI | 1.03 | InChI=1S/C14H16N2O3/c1-18-10-2-3-11-12(6-10)19-8-9-7-16-13(17)4-5-15(16)14(9)11/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-,14-/m1/s1 |
InChIKey | InChI | 1.03 | RYDULTLYDAYDHF-YMTOWFKASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2[C@H]3[C@@H](COc2c1)CN4N3CCC4=O |
SMILES | CACTVS | 3.385 | COc1ccc2[CH]3[CH](COc2c1)CN4N3CCC4=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc2c(c1)OC[C@@H]3[C@H]2N4CCC(=O)N4C3 |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc2c(c1)OCC3C2N4CCC(=O)N4C3 |