種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C2c1c(cnn1C(C)C)CC5(C2)CCN(C(=O)c3cc4cnnc4cc3)CC5 |
InChI | InChI | 1.03 | InChI=1S/C22H25N5O2/c1-14(2)27-20-17(13-24-27)10-22(11-19(20)28)5-7-26(8-6-22)21(29)15-3-4-18-16(9-15)12-23-25-18/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,23,25) |
InChIKey | InChI | 1.03 | BJMKYJZZEBEMKH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1ncc2CC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c12 |
SMILES | CACTVS | 3.385 | CC(C)n1ncc2CC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)n1c2c(cn1)CC3(CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5)CC2=O |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)n1c2c(cn1)CC3(CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5)CC2=O |