種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c5(ccc(C3N(c1c(cc(C)cc1)OCc2nnnn2)C(=O)Cc4c3cc(c(c4)OCC)OCC)cc5)Cl |
InChI | InChI | 1.03 | InChI=1S/C28H28ClN5O4/c1-4-36-24-13-19-14-27(35)34(22-11-6-17(3)12-23(22)38-16-26-30-32-33-31-26)28(18-7-9-20(29)10-8-18)21(19)15-25(24)37-5-2/h6-13,15,28H,4-5,14,16H2,1-3H3,(H,30,31,32,33)/t28-/m0/s1 |
InChIKey | InChI | 1.03 | FOCZOWVAISYOAB-NDEPHWFRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OCC)c4ccc(C)cc4OCc5[nH]nnn5 |
SMILES | CACTVS | 3.385 | CCOc1cc2CC(=O)N([CH](c3ccc(Cl)cc3)c2cc1OCC)c4ccc(C)cc4OCc5[nH]nnn5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCOc1cc2c(cc1OCC)[C@@H](N(C(=O)C2)c3ccc(cc3OCc4[nH]nnn4)C)c5ccc(cc5)Cl |
SMILES | OpenEye OEToolkits | 1.9.2 | CCOc1cc2c(cc1OCC)C(N(C(=O)C2)c3ccc(cc3OCc4[nH]nnn4)C)c5ccc(cc5)Cl |