種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(OCC)ccc2OCC |
SMILES_CANONICAL | CACTVS | 3.341 | CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1 |
SMILES | CACTVS | 3.341 | CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOc1ccc(c(c1)NC(=O)c2cc(c(c(c2)C)OCCN)C)OCC |
SMILES | OpenEye OEToolkits | 1.5.0 | CCOc1ccc(c(c1)NC(=O)c2cc(c(c(c2)C)OCCN)C)OCC |
InChI | InChI | 1.03 | InChI=1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24) |
InChIKey | InChI | 1.03 | PHTPPZCTHZHCQD-UHFFFAOYSA-N |