種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c1ccc(C)cc1 |
InChI | InChI | 1.03 | InChI=1S/C23H25NO3/c1-14-10-12-16(13-11-14)20-17-8-6-7-9-18(17)24-15(2)19(20)21(22(25)26)27-23(3,4)5/h6-13,21H,1-5H3,(H,25,26)/t21-/m0/s1 |
InChIKey | InChI | 1.03 | ORZNQMRZCHOXIM-NRFANRHFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O |
SMILES | CACTVS | 3.385 | Cc1ccc(cc1)c2c3ccccc3nc(C)c2[CH](OC(C)(C)C)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(C)C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)c2c3ccccc3nc(c2C(C(=O)O)OC(C)(C)C)C |