種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c2c(ccc1C(C)C)n(c(c2SC(C)(C)C)CC(C(O)=O)(C)C)Cc3ccc(cc3)Cl |
InChI | InChI | 1.03 | InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31) |
InChIKey | InChI | 1.03 | QAOAOVKBIIKRNL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1 |
SMILES | CACTVS | 3.385 | CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O)SC(C)(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O)SC(C)(C)C |