種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)C1CNC(=O)c2cc(nn21)N1CCOCC1C |
InChI | InChI | 1.03 | InChI=1S/C14H22N4O2/c1-9(2)12-7-15-14(19)11-6-13(16-18(11)12)17-4-5-20-8-10(17)3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,15,19)/t10-,12+/m1/s1 |
InChIKey | InChI | 1.03 | CYPSSQPWVAKPSS-PWSUYJOCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H]1CNC(=O)c2cc(nn12)N3CCOC[C@H]3C |
SMILES | CACTVS | 3.385 | CC(C)[CH]1CNC(=O)c2cc(nn12)N3CCOC[CH]3C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1COCCN1c2cc3n(n2)[C@@H](CNC3=O)C(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCN1c2cc3n(n2)C(CNC3=O)C(C)C |