種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | FC(F)(F)c1cccc(c1)C(=O)NCCn5c2ccccc2c(SCC(=O)Nc3ccc4OCCOc4c3)c5 |
SMILES_CANONICAL | CACTVS | 3.352 | FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc3ccc4OCCOc4c3)c5ccccc25 |
SMILES | CACTVS | 3.352 | FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc3ccc4OCCOc4c3)c5ccccc25 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)c(cn2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4ccc5c(c4)OCCO5 |
SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)c(cn2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4ccc5c(c4)OCCO5 |
InChI | InChI | 1.03 | InChI=1S/C28H24F3N3O4S/c29-28(30,31)19-5-3-4-18(14-19)27(36)32-10-11-34-16-25(21-6-1-2-7-22(21)34)39-17-26(35)33-20-8-9-23-24(15-20)38-13-12-37-23/h1-9,14-16H,10-13,17H2,(H,32,36)(H,33,35) |
InChIKey | InChI | 1.03 | BNPQVUSGXCJYEF-UHFFFAOYSA-N |