種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)C(OC)Cc1ccc(OCCc2nc(oc2C)c2ccc(F)cc2OCC)c2ccccc21 |
InChI | InChI | 1.03 | InChI=1S/C28H28FNO6/c1-4-34-25-16-19(29)10-11-22(25)27-30-23(17(2)36-27)13-14-35-24-12-9-18(15-26(33-3)28(31)32)20-7-5-6-8-21(20)24/h5-12,16,26H,4,13-15H2,1-3H3,(H,31,32)/t26-/m0/s1 |
InChIKey | InChI | 1.03 | BNRQWRQKSSACOQ-SANMLTNESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cc(F)ccc1c2oc(C)c(CCOc3ccc(C[C@H](OC)C(O)=O)c4ccccc34)n2 |
SMILES | CACTVS | 3.385 | CCOc1cc(F)ccc1c2oc(C)c(CCOc3ccc(C[CH](OC)C(O)=O)c4ccccc34)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c4c3cccc4)C[C@@H](C(=O)O)OC)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c4c3cccc4)CC(C(=O)O)OC)F |