種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C22H27ClN6O5S/c1-14-21(29-22(26-14)17(13-20(23)27-29)25-7-6-24-15(2)30)16-4-5-18(33-3)19(12-16)35(31,32)28-8-10-34-11-9-28/h4-5,12-13,25H,6-11H2,1-3H3,(H,24,30) |
InChIKey | InChI | 1.03 | YJBQUXYOUNYKNC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1[S](=O)(=O)N2CCOCC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C |
SMILES | CACTVS | 3.385 | COc1ccc(cc1[S](=O)(=O)N2CCOCC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)N4CCOCC4)OC |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)N4CCOCC4)OC |