種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C3N(Cc2cc1cnccc1n2CCO)CCN(C3)S(=O)(=O)c5sc4cc(Cl)ccc4c5 |
SMILES_CANONICAL | CACTVS | 3.341 | OCCn1c(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)cc5cnccc15 |
SMILES | CACTVS | 3.341 | OCCn1c(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)cc5cnccc15 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc2c1cc(s2)S(=O)(=O)[N@]3CCN(C(=O)C3)Cc4cc5cnccc5n4CCO)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc2c1cc(s2)S(=O)(=O)N3CCN(C(=O)C3)Cc4cc5cnccc5n4CCO)Cl |
InChI | InChI | 1.03 | InChI=1S/C22H21ClN4O4S2/c23-17-2-1-15-10-22(32-20(15)11-17)33(30,31)26-6-5-25(21(29)14-26)13-18-9-16-12-24-4-3-19(16)27(18)7-8-28/h1-4,9-12,28H,5-8,13-14H2 |
InChIKey | InChI | 1.03 | NZNFLUOJACWZKX-UHFFFAOYSA-N |