種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Brc1ccc2c(c1)/C(C(=O)NC2=O)=C/Nc3ccc(cc3)CN4CCCC4 |
SMILES_CANONICAL | CACTVS | 3.341 | Brc1ccc2C(=O)NC(=O)C(=C/Nc3ccc(CN4CCCC4)cc3)\c2c1 |
SMILES | CACTVS | 3.341 | Brc1ccc2C(=O)NC(=O)C(=CNc3ccc(CN4CCCC4)cc3)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CN2CCCC2)N\C=C/3\c4cc(ccc4C(=O)NC3=O)Br |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CN2CCCC2)NC=C3c4cc(ccc4C(=O)NC3=O)Br |
InChI | InChI | 1.03 | InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12- |
InChIKey | InChI | 1.03 | JFEKAVPMVOLVTH-UNOMPAQXSA-N |