種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1C(NCc2ccccn2)=C(C1=O)c1ccc(cc1)N1CCOCC1 |
InChI | InChI | 1.06 | InChI=1S/C20H19N3O3/c24-19-17(18(20(19)25)22-13-15-3-1-2-8-21-15)14-4-6-16(7-5-14)23-9-11-26-12-10-23/h1-8,22H,9-13H2 |
InChIKey | InChI | 1.06 | PPDXHFIWMLVDEJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C1C(=O)C(=C1NCc2ccccn2)c3ccc(cc3)N4CCOCC4 |
SMILES | CACTVS | 3.385 | O=C1C(=O)C(=C1NCc2ccccn2)c3ccc(cc3)N4CCOCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)CNC2=C(C(=O)C2=O)c3ccc(cc3)N4CCOCC4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)CNC2=C(C(=O)C2=O)c3ccc(cc3)N4CCOCC4 |