種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C27H25BrN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2 |
InChIKey | InChI | 1.03 | PCNCJMARSZPFSS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5 |
SMILES | CACTVS | 3.385 | Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(cc5)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(cc5)Br |