種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)Oc1c(C)c(ncc1C)CS(=O)c1nc2ccc3ncsc3c2[NH]1 |
InChI | InChI | 1.03 | InChI=1S/C19H20N4O2S2/c1-10(2)25-17-11(3)7-20-15(12(17)4)8-27(24)19-22-13-5-6-14-18(16(13)23-19)26-9-21-14/h5-7,9-10H,8H2,1-4H3,(H,22,23)/t27-/m1/s1 |
InChIKey | InChI | 1.03 | IEJGBUCGEJTHJK-HHHXNRCGSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1c(C)cnc(C[S@@](=O)c2[nH]c3c(ccc4ncsc34)n2)c1C |
SMILES | CACTVS | 3.385 | CC(C)Oc1c(C)cnc(C[S](=O)c2[nH]c3c(ccc4ncsc34)n2)c1C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c(c1OC(C)C)C)CS(=O)c2[nH]c3c(n2)ccc4c3scn4 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c(c1OC(C)C)C)CS(=O)c2[nH]c3c(n2)ccc4c3scn4 |