種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
InChI | InChI | 1.06 | InChI=1S/C23H26N6O2S/c1-14(2)21(16-7-6-15-5-4-8-32(30,31)20(15)9-16)28-23-18-10-19(17-11-26-29(3)12-17)27-22(18)24-13-25-23/h6-7,9-14,21H,4-5,8H2,1-3H3,(H2,24,25,27,28)/t21-/m0/s1 |
InChIKey | InChI | 1.06 | VEHUOEZZWMFMSY-NRFANRHFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCC[S](=O)(=O)c5c4 |
SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCC[S](=O)(=O)c5c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)C |