種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)c1ccnc(c1)CNCC(=O)N(\C=C\N(C)C)CC |
InChI | InChI | 1.03 | InChI=1S/C15H22N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-9,16H,4,10-11H2,1-3H3,(H,21,22)/b8-7+ |
InChIKey | InChI | 1.03 | RTKGUAPXWDCFNW-BQYQJAHWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(\C=C\N(C)C)C(=O)CNCc1cc(ccn1)C(O)=O |
SMILES | CACTVS | 3.385 | CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCN(/C=C/N(C)C)C(=O)CNCc1cc(ccn1)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(=O)O |