種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1c2cccc3[NH]nc(CCN1C1CN4CCC1CC4)c23 |
InChI | InChI | 1.06 | InChI=1S/C17H20N4O/c22-17-12-2-1-3-13-16(12)14(19-18-13)6-9-21(17)15-10-20-7-4-11(15)5-8-20/h1-3,11,15H,4-10H2,(H,18,19)/t15-/m1/s1 |
InChIKey | InChI | 1.06 | WHLXDRXTKZLGFK-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C1N(CCc2n[nH]c3cccc1c23)[C@@H]4CN5CCC4CC5 |
SMILES | CACTVS | 3.385 | O=C1N(CCc2n[nH]c3cccc1c23)[CH]4CN5CCC4CC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@@H]4CN5CCC4CC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c3c(c1)[nH]nc3CCN(C2=O)C4CN5CCC4CC5 |