種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c21nc3C4C(O)CNC(Cc3c1cccc2)C4 |
InChI | InChI | 1.03 | InChI=1S/C14H16N2O/c17-13-7-15-8-5-10-9-3-1-2-4-12(9)16-14(10)11(13)6-8/h1-4,8,11,13,15-17H,5-7H2/t8-,11+,13-/m0/s1 |
InChIKey | InChI | 1.03 | JSQMIQJGYNNWQB-KDDOJWQBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CN[C@@H]2C[C@H]1c3[nH]c4ccccc4c3C2 |
SMILES | CACTVS | 3.385 | O[CH]1CN[CH]2C[CH]1c3[nH]c4ccccc4c3C2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)c3c([nH]2)[C@@H]4C[C@H](C3)NC[C@@H]4O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)c3c([nH]2)C4CC(C3)NCC4O |