種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc(N)c1Cl)c1ccc2CCCS(=O)(=O)c2c1 |
InChI | InChI | 1.06 | InChI=1S/C17H21ClN4O2S/c1-10(2)15(22-17-14(18)16(19)20-9-21-17)12-6-5-11-4-3-7-25(23,24)13(11)8-12/h5-6,8-10,15H,3-4,7H2,1-2H3,(H3,19,20,21,22)/t15-/m0/s1 |
InChIKey | InChI | 1.06 | JQPBTWZBAYATTH-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc(N)c1Cl)c2ccc3CCC[S](=O)(=O)c3c2 |
SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc(N)c1Cl)c2ccc3CCC[S](=O)(=O)c3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c(c(ncn3)N)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c(c(ncn3)N)Cl |