| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(O)c1c3cc(Br)ccc3nc(c1C)c2ccc(cc2)C(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C21H20BrNO2/c1-4-12(2)14-5-7-15(8-6-14)20-13(3)19(21(24)25)17-11-16(22)9-10-18(17)23-20/h5-12H,4H2,1-3H3,(H,24,25)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | YMJMVVCOCCXSSD-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C |
| SMILES | CACTVS | 3.370 | CC[CH](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H](C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C |
