種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c23C(CC(O)C1CCC(CC1)O)n4c(c2cccc3F)cnc4 |
InChI | InChI | 1.03 | InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1 |
InChIKey | InChI | 1.03 | YGACXVRLDHEXKY-WXRXAMBDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CC[C@@H](CC1)[C@H](O)C[C@@H]2n3cncc3c4cccc(F)c24 |
SMILES | CACTVS | 3.385 | O[CH]1CC[CH](CC1)[CH](O)C[CH]2n3cncc3c4cccc(F)c24 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)C[C@H](C4CCC(CC4)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc-2c(c(c1)F)C(n3c2cnc3)CC(C4CCC(CC4)O)O |