PC-Compounds ::= { { id { id cid 16759115 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { f, f, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 22, 28, 10, 13, 11, 17, 12, 18, 17, 21, 18, 24, 17, 18, 11, 12, 30, 14, 31, 32, 33, 15, 16, 34, 15, 35, 36, 19, 20, 22, 23, 25, 37, 38, 26, 27, 39, 29, 40, 41, 42, 43, 44, 28, 45, 28, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, triple, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 14, below 31, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 15, bottom 16, below 34, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 80622, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 97942, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -3, 10, 0 }, { -3, 10, 0 }, { -5, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 3, 10, 0 }, { -3, 10, 0 }, { 3, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { 4, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -35, 10, -1 }, { 45, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { -45, 10, -1 }, { -62, 10, -2 }, { 162, 10, -2 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -62, 10, -2 }, { 212, 10, -2 }, { 131, 10, -2 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { -38, 10, -2 }, { -29174, 10, -4 }, { -36077, 10, -4 }, { 50369, 10, -4 }, { 481, 10, -2 }, { 39631, 10, -4 }, { -362, 10, -2 }, { -119, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 13, 20, 20, 22, 23, 26, 27 }, aid2 { 12, 4, 16, 22, 23, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 654, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07839800000000000000000000000000000000000003040 00000000000000010000001B00000000000C14A0980A320880000400C812204208080200002000 00088800000088192422803110A2300025C0000EA8070080000E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[6-[2-(2,4-difluorophenyl)ethynyl]-3-ethoxycarbonyloxy-3,6 -dihydro-2H-pyran-2-yl]methyl ethyl carbonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "carbonic acid [6-[2-(2,4-difluorophenyl)ethynyl]-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2 -yl]methyl ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[6-[2-(2,4-difluorophenyl)ethynyl]-3-ethoxycarbonyloxy-3,6 -dihydro-2H-pyran-2-yl]methyl ethyl carbonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[6-[2-(2,4-difluorophenyl)ethynyl]-3-ethoxycarbonyloxy-3,6 -dihydro-2H-pyran-2-yl]methyl ethyl carbonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[6-[2-[2,4-bis(fluoranyl)phenyl]ethynyl]-3-ethoxycarbonylo xy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "carbonic acid [3-carbethoxyoxy-6-[2-(2,4-difluorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl] methyl ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H20F2O7/c1-3-25-19(23)27-12-18-17(29-20(24)26- 4-2)10-9-15(28-18)8-6-13-5-7-14(21)11-16(13)22/h5,7,9-11,15,17-18H,3-4,12H2,1- 2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ADTGTSDGOCSCHU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.11770930" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H20F2O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)OCC1C(C=CC(O1)C#CC2=C(C=C(C=C2)F)F)OC(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)OCC1C(C=CC(O1)C#CC2=C(C=C(C=C2)F)F)OC(=O)OCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 803, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.11770930" } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }