種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1C(=O)c5c4cc(c2cn(nc2)C3CCNCC3)cnc4nc5)CO |
InChI | InChI | 1.03 | InChI=1S/C23H22ClN5O2/c24-21-2-1-14(13-30)7-19(21)22(31)20-11-27-23-18(20)8-15(9-26-23)16-10-28-29(12-16)17-3-5-25-6-4-17/h1-2,7-12,17,25,30H,3-6,13H2,(H,26,27) |
InChIKey | InChI | 1.03 | RHZPBNHUNKAZOC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OCc1ccc(Cl)c(c1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5 |
SMILES | CACTVS | 3.385 | OCc1ccc(Cl)c(c1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1CO)C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1CO)C(=O)c2c[nH]c3c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl |