PC-Compounds ::= { { id { id cid 69754026 }, 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 }, element { f, o, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 20, 6, 10, 16, 22, 23, 44, 23, 8, 11, 12, 9, 10, 13, 9, 24, 17, 15, 25, 26, 27, 28, 29, 30, 14, 31, 16, 18, 16, 32, 33, 34, 35, 19, 20, 21, 36, 37, 23, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 14, lbottom 19, right 20, rtop 23, rbottom 1, parity opposite, type planar } }, 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 }, conformers { { x { { 2866, 10, -3 }, { 72241, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 81301, 10, -4 }, { 63301, 10, -4 }, { 81301, 10, -4 }, { 72241, 10, -4 }, { 63301, 10, -4 }, { 91301, 10, -4 }, { 86268, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72125, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 86659, 10, -4 }, { 91277, 10, -4 }, { 97501, 10, -4 }, { 91325, 10, -4 }, { 80887, 10, -4 }, { 89347, 10, -4 }, { 91649, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 78325, 10, -4 }, { 72053, 10, -4 }, { 65926, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 5135, 10, -3 } }, y { { 1595, 10, -3 }, { -19397, 10, -4 }, { -1905, 10, -3 }, { 2595, 10, -3 }, { 1095, 10, -3 }, { -14258, 10, -4 }, { -405, 10, -3 }, { -3842, 10, -4 }, { 1297, 10, -4 }, { -1405, 10, -3 }, { -14297, 10, -4 }, { -22938, 10, -4 }, { 95, 10, -3 }, { -405, 10, -3 }, { -1905, 10, -3 }, { -1405, 10, -3 }, { 11296, 10, -4 }, { 95, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { -2905, 10, -3 }, { 1595, 10, -3 }, { -721, 10, -4 }, { -20497, 10, -4 }, { -14321, 10, -4 }, { -8097, 10, -4 }, { -26017, 10, -4 }, { -28319, 10, -4 }, { -19858, 10, -4 }, { 715, 10, -3 }, { -2525, 10, -3 }, { 11368, 10, -4 }, { 17496, 10, -4 }, { 11224, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 6319, 10, -4 }, { 405, 10, -3 }, { -4419, 10, -4 }, { -2905, 10, -3 }, { -3525, 10, -3 }, { -2905, 10, -3 }, { 2905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 13, 14, 15 }, aid2 { 10, 13, 15, 14, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 535, 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 5 }, { 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 4 }, { 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 '00000371E07839000000000000000000000000000000000000003040 00000000000000810000001B00000800000C44809802320E80000600880220D208000208002020 000088000608C80C272284311A823820A5C01508B90780E0EC0E20000208000800004000041000 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 "(E)-2-fluoro-3-(7-methoxy-2,2,4-trimethyl-chromen-6-yl)pen t-2-enoic acid" }, { 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 "(E)-2-fluoro-3-(7-methoxy-2,2,4-trimethyl-1-benzopyran-6-y l)-2-pentenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-2-fluoro-3-(7-methoxy-2,2,4-trimethylchromen-6- yl)pent-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-2-fluoro-3-(7-methoxy-2,2,4-trimethylchromen-6-yl)pent -2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-2-fluoranyl-3-(7-methoxy-2,2,4-trimethyl-chromen-6-yl) pent-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-2-fluoro-3-(7-methoxy-2,2,4-trimethyl-chromen-6-yl)pen t-2-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H21FO4/c1-6-11(16(19)17(20)21)13-7-12-10(2)9-1 8(3,4)23-15(12)8-14(13)22-5/h7-9H,6H2,1-5H3,(H,20,21)/b16-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YIVQXWQVEVCCGJ-LFIBNONCSA-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 "320.14238731" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H21FO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(=C(C(=O)O)F)C1=C(C=C2C(=C1)C(=CC(O2)(C)C)C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC/C(=C(/C(=O)O)\F)/C1=C(C=C2C(=C1)C(=CC(O2)(C)C)C)OC" }, { 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 "320.14238731" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }