PC-Compounds ::= { { id { id cid 69110458 }, 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, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 17, 17, 19, 19, 19 }, aid2 { 15, 14, 19, 18, 31, 18, 7, 10, 7, 11, 12, 8, 9, 20, 13, 18, 13, 17, 15, 21, 16, 22, 23, 15, 16, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, 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 { { 2, 10, 0 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 49272, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 3732, 10, -3 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 71962, 10, -4 } }, y { { -31, 10, -2 }, { -231, 10, -2 }, { 269, 10, -2 }, { 269, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { -31, 10, -2 }, { 69, 10, -2 }, { 119, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { -181, 10, -2 }, { 69, 10, -2 }, { -181, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { -81, 10, -2 }, { 219, 10, -2 }, { -331, 10, -2 }, { 1, 10, 0 }, { 31, 10, -2 }, { -212, 10, -2 }, { 1, 10, 0 }, { -293, 10, -2 }, { -13469, 10, -4 }, { -112, 10, -2 }, { -2731, 10, -4 }, { -331, 10, -2 }, { -393, 10, -2 }, { -331, 10, -2 }, { 331, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 14, 14 }, aid2 { 7, 10, 11, 12, 8, 9, 13, 13, 15, 16, 15, 16 } } } } } }, 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 { 326, 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 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 '00000371C07231000000000000000000000000000000000000003C40 0000000000000001C000001F00000800000C0C819E0A328E92081600A80324F24C008288202522 20089821366CD80C26F2C4B59B84712864C011C8F987BCD8F38E20000000000000004000000000 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 "2-(3-fluoro-4-methoxy-phenyl)-6-methyl-pyridine-4-carboxyl ic 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 "2-(3-fluoro-4-methoxyphenyl)-6-methyl-4-pyridinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-fluoro-4-methoxyphenyl)-6-methylpyridine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-fluoro-4-methoxyphenyl)-6-methylpyridine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-fluoranyl-4-methoxy-phenyl)-6-methyl-pyridine-4-carbo xylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-fluoro-4-methoxy-phenyl)-6-methyl-isonicotinic 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/C14H12FNO3/c1-8-5-10(14(17)18)7-12(16-8)9-3-4-13( 19-2)11(15)6-9/h3-7H,1-2H3,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RIWSSNGEHPCPCQ-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 { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "261.08012141" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H12FNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "261.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CC(=N1)C2=CC(=C(C=C2)OC)F)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CC(=N1)C2=CC(=C(C=C2)OC)F)C(=O)O" }, { 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 { 594, 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 "261.08012141" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }