種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2(c1ccncc1)cn(nc2)c3ccc(cc3)C(=O)NCc4ccccn4 |
InChI | InChI | 1.03 | InChI=1S/C21H17N5O/c27-21(24-14-19-3-1-2-10-23-19)17-4-6-20(7-5-17)26-15-18(13-25-26)16-8-11-22-12-9-16/h1-13,15H,14H2,(H,24,27) |
InChIKey | InChI | 1.03 | UKGSBPKSNSXMDN-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCc1ccccn1)c2ccc(cc2)n3cc(cn3)c4ccncc4 |
SMILES | CACTVS | 3.385 | O=C(NCc1ccccn1)c2ccc(cc2)n3cc(cn3)c4ccncc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccnc(c1)CNC(=O)c2ccc(cc2)n3cc(cn3)c4ccncc4 |
SMILES | OpenEye OEToolkits | 2.0.4 | c1ccnc(c1)CNC(=O)c2ccc(cc2)n3cc(cn3)c4ccncc4 |