種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N)c3cc4OC(Cc1n(c2c(c1C)C(=O)CC(C2)(C)C)c4cc3Cl)CCC |
InChI | InChI | 1.03 | InChI=1S/C23H27ClN2O3/c1-5-6-13-7-16-12(2)21-18(10-23(3,4)11-19(21)27)26(16)17-9-15(24)14(22(25)28)8-20(17)29-13/h8-9,13H,5-7,10-11H2,1-4H3,(H2,25,28)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | TXWPKOAVOIYSHT-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H]1Cc2n(c3CC(C)(C)CC(=O)c3c2C)c4cc(Cl)c(cc4O1)C(N)=O |
SMILES | CACTVS | 3.385 | CCC[CH]1Cc2n(c3CC(C)(C)CC(=O)c3c2C)c4cc(Cl)c(cc4O1)C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCC[C@H]1Cc2c(c3c(n2-c4cc(c(cc4O1)C(=O)N)Cl)CC(CC3=O)(C)C)C |
SMILES | OpenEye OEToolkits | 1.9.2 | CCCC1Cc2c(c3c(n2-c4cc(c(cc4O1)C(=O)N)Cl)CC(CC3=O)(C)C)C |