種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Brc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O |
InChI | InChI | 1.03 | InChI=1S/C22H19BrN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2 |
InChIKey | InChI | 1.03 | OMSVNMQQTCODGS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Brc1ccc(CN2C=NC3=C(CN(CC3)Cc4cccc(c4)C#N)C2=O)cc1 |
SMILES | CACTVS | 3.385 | Brc1ccc(CN2C=NC3=C(CN(CC3)Cc4cccc(c4)C#N)C2=O)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C=N3)Cc4ccc(cc4)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C=N3)Cc4ccc(cc4)Br |