種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cccc(c1)C1CCN(c2cncc3ccccc23)C1=O |
InChI | InChI | 1.06 | InChI=1S/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m0/s1 |
InChIKey | InChI | 1.06 | RNKBROMGPBKNFK-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1cccc(c1)[C@@H]2CCN(C2=O)c3cncc4ccccc34 |
SMILES | CACTVS | 3.385 | Clc1cccc(c1)[CH]2CCN(C2=O)c3cncc4ccccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2N3CCC(C3=O)c4cccc(c4)Cl |