種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c76ncc(c1ccc(cc1)OCCOCCOCCOc2ccc(cc2)c3cnc4ncc(c4c3)C(c5c(ccc(NS(CCC)(=O)=O)c5F)F)=O)cc6c(cn7)C(c8c(ccc(c8F)NS(CCC)(=O)=O)F)=O |
InChI | InChI | 1.03 | InChI=1S/C52H48F4N6O10S2/c1-3-23-73(65,66)61-43-15-13-41(53)45(47(43)55)49(63)39-29-59-51-37(39)25-33(27-57-51)31-5-9-35(10-6-31)71-21-19-69-17-18-70-20-22-72-36-11-7-32(8-12-36)34-26-38-40(30-60-52(38)58-28-34)50(64)46-42(54)14-16-44(48(46)56)62-74(67,68)24-4-2/h5-16,25-30,61-62H,3-4,17-24H2,1-2H3,(H,57,59)(H,58,60) |
InChIKey | InChI | 1.03 | VESCTIQVMMXAQY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OCCOCCOCCOc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4 |
SMILES | CACTVS | 3.385 | CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OCCOCCOCCOc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OCCOCCOCCOc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F |
SMILES | OpenEye OEToolkits | 2.0.4 | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OCCOCCOCCOc5ccc(cc5)c6cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F |