種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | NC(CS)C1=N/C(C(N1CC(=O)O)=O)=C\c2cc(c(cc2)O)[N+](=O)[O-] |
InChI | InChI | 1.03 | InChI=1S/C14H14N4O6S/c15-8(6-25)13-16-9(14(22)17(13)5-12(20)21)3-7-1-2-11(19)10(4-7)18(23)24/h1-4,8,19,25H,5-6,15H2,(H,20,21)/b9-3-/t8-/m1/s1 |
InChIKey | InChI | 1.03 | KQMHCDZTMFZTFX-MMEMACFNSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](CS)C1=N\C(=C/c2ccc(O)c(c2)[N+]([O-])=O)C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.385 | N[CH](CS)C1=NC(=Cc2ccc(O)c(c2)[N+]([O-])=O)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1/C=C\2/C(=O)N(C(=N2)[C@@H](CS)N)CC(=O)O)[N+](=O)[O-])O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)[N+](=O)[O-])O |