種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc2NCCc21)c1ccc2OCCS(=O)c2c1 |
InChI | InChI | 1.06 | InChI=1S/C18H22N4O2S/c1-11(2)16(22-18-13-5-6-19-17(13)20-10-21-18)12-3-4-14-15(9-12)25(23)8-7-24-14/h3-4,9-11,16H,5-8H2,1-2H3,(H2,19,20,21,22)/t16?,25-/m0/s1 |
InChIKey | InChI | 1.06 | FJVNBBKEGGOLRS-JIKORUOASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2NCCc12)c3ccc4OCC[S@](=O)c4c3 |
SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2NCCc12)c3ccc4OCC[S](=O)c4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)[S@@](=O)CCO2)Nc3c4c(ncn3)NCC4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)CCO2)Nc3c4c(ncn3)NCC4 |