種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C22H25BrN4O2/c1-14-9-17(13-25(3)22(14)29)21-24-19-10-18(23)6-7-20(19)27(21)12-16-5-4-8-26(11-16)15(2)28/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3/t16-/m1/s1 |
InChIKey | InChI | 1.06 | TWBOQOYETRQSEE-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[C@@H]4CCCN(C4)C(C)=O |
SMILES | CACTVS | 3.385 | CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[CH]4CCCN(C4)C(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2C[C@@H]4CCCN(C4)C(=O)C)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2CC4CCCN(C4)C(=O)C)Br |