PC-Compounds ::= { { id { id cid 69517747 }, 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 }, element { f, f, f, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 14, 14, 15, 15, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 13, 13, 13, 8, 11, 16, 19, 16, 17, 31, 9, 13, 21, 12, 16, 11, 12, 14, 15, 22, 18, 23, 17, 24, 18, 25, 20, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 13, below 21, 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 }, conformers { { x { { 83003, 10, -4 }, { 86663, 10, -4 }, { 73003, 10, -4 }, { 60682, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 25381, 10, -4 }, { 69343, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 78003, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 78003, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 86663, 10, -4 }, { 86663, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 43154, 10, -4 }, { 43154, 10, -4 }, { 28665, 10, -4 }, { 88784, 10, -4 }, { 92769, 10, -4 }, { 92863, 10, -4 }, { 86663, 10, -4 }, { 80463, 10, -4 }, { 2, 10, 0 } }, y { { -951, 10, -3 }, { -2317, 10, -3 }, { -2683, 10, -3 }, { -1817, 10, -3 }, { 1183, 10, -3 }, { -317, 10, -3 }, { -18411, 10, -4 }, { -1317, 10, -3 }, { -317, 10, -3 }, { -317, 10, -3 }, { -1317, 10, -3 }, { 183, 10, -3 }, { -1817, 10, -3 }, { 2177, 10, -4 }, { -18516, 10, -4 }, { 183, 10, -3 }, { -13378, 10, -4 }, { -2962, 10, -4 }, { 1683, 10, -3 }, { 2683, 10, -3 }, { -1937, 10, -3 }, { 803, 10, -3 }, { 8376, 10, -4 }, { -24716, 10, -4 }, { 159, 10, -4 }, { 11004, 10, -4 }, { 17907, 10, -4 }, { 2683, 10, -3 }, { 3303, 10, -3 }, { 2683, 10, -3 }, { -15332, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 11, 14, 15, 17 }, aid2 { 13, 11, 14, 15, 18, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 405, 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 7 }, { 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 1 }, { 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 3 }, { 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 '00000371C07039800000000000000000000000000000000000003040 00000000000000810000001B00000800000C14A09812320E80000600880220D208000208002020 000888010608C80C273686311A827820A5E01508B98780E02C0E20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate" }, { 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 "7-hydroxy-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid 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 "ethyl 7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 7-oxidanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid 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/C13H11F3O4/c1-2-19-12(18)9-5-7-3-4-8(17)6-10(7)20 -11(9)13(14,15)16/h3-6,11,17H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CRBGDPSNUKPVBI-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 { 3, 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 "288.06094331" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H11F3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1C(F)(F)F" }, { 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 { 558, 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 "288.06094331" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }