種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#Cc2c1cccc(c1nc2)C(=O)NC5CCN(CCCCc4c3cc(C#N)ccc3nc4)CC5 |
SMILES_CANONICAL | CACTVS | 3.370 | O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N |
SMILES | CACTVS | 3.370 | O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(c[nH]c2c(c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5)C#N)C#N |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(c[nH]c2c(c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5)C#N)C#N |
InChI | InChI | 1.03 | InChI=1S/C28H28N6O/c29-15-19-7-8-26-25(14-19)20(17-31-26)4-1-2-11-34-12-9-22(10-13-34)33-28(35)24-6-3-5-23-21(16-30)18-32-27(23)24/h3,5-8,14,17-18,22,31-32H,1-2,4,9-13H2,(H,33,35) |
InChIKey | InChI | 1.03 | GVZDPXYOJHKYRC-UHFFFAOYSA-N |