種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1C#N)c1ccccc1)N1CCC1 |
InChI | InChI | 1.03 | InChI=1S/C23H19N7O2/c1-28-21(17(12-25-28)23(32)29-8-5-9-29)22(31)27-18-10-20-26-19(15-6-3-2-4-7-15)14-30(20)13-16(18)11-24/h2-4,6-7,10,12-14H,5,8-9H2,1H3,(H,27,31) |
InChIKey | InChI | 1.03 | MSIQVBJCIZEEHP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5 |
SMILES | CACTVS | 3.385 | Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5 |