種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1NC2CCCC2n2nc(cc21)N1CCOCC1C |
InChI | InChI | 1.03 | InChI=1S/C14H20N4O2/c1-9-8-20-6-5-17(9)13-7-12-14(19)15-10-3-2-4-11(10)18(12)16-13/h7,9-11H,2-6,8H2,1H3,(H,15,19)/t9-,10+,11-/m1/s1 |
InChIKey | InChI | 1.03 | LQBRZKIUSVUXJP-OUAUKWLOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1COCCN1c2cc3n(n2)[C@@H]4CCC[C@@H]4NC3=O |
SMILES | CACTVS | 3.385 | C[CH]1COCCN1c2cc3n(n2)[CH]4CCC[CH]4NC3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1COCCN1c2cc3n(n2)[C@@H]4CCC[C@@H]4NC3=O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCN1c2cc3n(n2)C4CCCC4NC3=O |