種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n2(c1ccccc1)cc(nn2)CC3(C(CC(N3)=O)=O)C |
InChI | InChI | 1.03 | InChI=1S/C14H14N4O2/c1-14(12(19)7-13(20)15-14)8-10-9-18(17-16-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,20)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | JRHLMUQJOCQPQH-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(Cc2cn(nn2)c3ccccc3)NC(=O)CC1=O |
SMILES | CACTVS | 3.385 | C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)CC1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@]1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccccc3 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccccc3 |