種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N=C(N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC(=O)O)CC1 |
InChI | InChI | 1.03 | InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25) |
InChIKey | InChI | 1.03 | QGEGSJUSWLLZLH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O |
SMILES | CACTVS | 3.385 | NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(=O)O)/N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=N)N)N2CCN(CC2)C3CCN(CC3)CC(=O)O |