種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2n1)C(C)C |
InChI | InChI | 1.06 | InChI=1S/C22H22N8O2/c1-12(2)19(15-4-5-18-22(28-15)32-7-6-31-18)29-21-13-8-16(27-20(13)24-11-25-21)14-10-26-30(3)17(14)9-23/h4-5,8,10-12,19H,6-7H2,1-3H3,(H2,24,25,27,29)/t19-/m0/s1 |
InChIKey | InChI | 1.06 | TVKAXNHJIVHZSG-IBGZPJMESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCCOc5n4 |
SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCCOc5n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C |