種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2CCCS(=O)(=O)c2n1 |
InChI | InChI | 1.06 | InChI=1S/C18H21N5O2S/c1-11(2)15(23-17-13-7-8-19-16(13)20-10-21-17)14-6-5-12-4-3-9-26(24,25)18(12)22-14/h5-8,10-11,15H,3-4,9H2,1-2H3,(H2,19,20,21,23)/t15-/m1/s1 |
InChIKey | InChI | 1.06 | SFIVQLRPFXQAEA-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4n3 |
SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4n3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3 |