種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc1ncc(n1C)c2c4c(nc(c2)c3nccs3)sc(c4N)S(O)CCCC |
InChI | InChI | 1.03 | InChI=1S/C19H23N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10,25,28H,4-5,8,20H2,1-3H3 |
InChIKey | InChI | 1.03 | UNHFBUMWCMKPAQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCC[SH](O)c1sc2nc(cc(c3cnc(C)n3C)c2c1N)c4sccn4 |
SMILES | CACTVS | 3.385 | CCCC[SH](O)c1sc2nc(cc(c3cnc(C)n3C)c2c1N)c4sccn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[S@H](c1c(c2c(cc(nc2s1)c3nccs3)c4cnc(n4C)C)N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCS(c1c(c2c(cc(nc2s1)c3nccs3)c4cnc(n4C)C)N)O |