種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | NC(C(=O)O)CCCN\C(=N)NCCOCCOCCOCC/N=[N+]=N |
InChI | InChI | 1.03 | InChI=1S/C14H29N7O5/c15-12(13(22)23)2-1-3-18-14(16)19-4-6-24-8-10-26-11-9-25-7-5-20-21-17/h12,17H,1-11,15H2,(H3-,16,18,19,22,23)/p+1/t12-/m0/s1 |
InChIKey | InChI | 1.03 | WGFPPYKACPCFRG-LBPRGKRZSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCCNC(=N)NCCOCCOCCOCCN=[N+]=N)C(O)=O |
SMILES | CACTVS | 3.385 | N[CH](CCCNC(=N)NCCOCCOCCOCCN=[N+]=N)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(\NCCC[C@@H](C(=O)O)N)/NCCOCCOCCOCCN=[N+]=N |
SMILES | OpenEye OEToolkits | 1.9.2 | C(CC(C(=O)O)N)CNC(=N)NCCOCCOCCOCCN=[N+]=N |