種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Oc1c(CC(C)C)nc(C(N)CC(C)C)n1CC(O)=O |
InChI | InChI | 1.03 | InChI=1S/C14H25N3O3/c1-8(2)5-10(15)13-16-11(6-9(3)4)14(20)17(13)7-12(18)19/h8-10,20H,5-7,15H2,1-4H3,(H,18,19)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | ZLWZOWAVQYOHMA-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N)c1nc(CC(C)C)c(O)n1CC(O)=O |
SMILES | CACTVS | 3.385 | CC(C)C[CH](N)c1nc(CC(C)C)c(O)n1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)Cc1c(n(c(n1)[C@H](CC(C)C)N)CC(=O)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)Cc1c(n(c(n1)C(CC(C)C)N)CC(=O)O)O |