種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | [N-]=[N+]=N\CC(=O)N3CCC(c1onc(n1)c2sccc2)CC3 |
SMILES_CANONICAL | CACTVS | 3.370 | [N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3 |
SMILES | CACTVS | 3.370 | [N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN=[N+]=[N-] |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN=[N+]=[N-] |
InChI | InChI | 1.03 | InChI=1S/C13H14N6O2S/c14-18-15-8-11(20)19-5-3-9(4-6-19)13-16-12(17-21-13)10-2-1-7-22-10/h1-2,7,9H,3-6,8H2 |
InChIKey | InChI | 1.03 | RJFYHVFZGWNOBV-UHFFFAOYSA-N |