種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O1c2c(OCC1)cc(cc2)c4c(c3cc(c(O)cc3O)CC)nnc4C |
SMILES_CANONICAL | CACTVS | 3.341 | CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3 |
SMILES | CACTVS | 3.341 | CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c3)OCCO4 |
SMILES | OpenEye OEToolkits | 1.5.0 | CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c3)OCCO4 |
InChI | InChI | 1.03 | InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22) |
InChIKey | InChI | 1.03 | OWPMENVYXDJDOW-UHFFFAOYSA-N |