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)c3ccc(c(c3)C)C |
InChI | InChI | 1.03 | InChI=1S/C24H27NO3/c1-14-11-12-17(13-15(14)2)21-18-9-7-8-10-19(18)25-16(3)20(21)22(23(26)27)28-24(4,5)6/h7-13,22H,1-6H3,(H,26,27)/t22-/m0/s1 |
InChIKey | InChI | 1.03 | HGSMBBVZYWHGQB-QFIPXVFZSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O |
SMILES | CACTVS | 3.370 | Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[CH](OC(C)(C)C)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1C)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(C)C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1C)c2c3ccccc3nc(c2C(C(=O)O)OC(C)(C)C)C |