PC-Compounds ::= { { id { id cid 9547814 }, 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 }, element { f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 18, 14, 21, 15, 22, 9, 6, 8, 23, 7, 10, 9, 11, 12, 13, 12, 14, 24, 15, 25, 26, 16, 17, 15, 18, 27, 19, 28, 20, 20, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, 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, 32, 33, 34, 35, 36 }, conformers { { x { { 81282, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 55301, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 69331, 10, -4 }, { 67252, 10, -4 }, { 81282, 10, -4 }, { 95312, 10, -4 }, { 95312, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 } }, y { { -27621, 10, -4 }, { -2862, 10, -4 }, { 17621, 10, -4 }, { 27379, 10, -4 }, { -2621, 10, -4 }, { 2379, 10, -4 }, { 12379, 10, -4 }, { 2379, 10, -4 }, { 17379, 10, -4 }, { -2967, 10, -4 }, { 17726, 10, -4 }, { 12379, 10, -4 }, { -2621, 10, -4 }, { 2171, 10, -4 }, { 12587, 10, -4 }, { -12621, 10, -4 }, { 2379, 10, -4 }, { -17621, 10, -4 }, { -2621, 10, -4 }, { -12621, 10, -4 }, { -12862, 10, -4 }, { 27621, 10, -4 }, { -8821, 10, -4 }, { -9167, 10, -4 }, { 23926, 10, -4 }, { 15479, 10, -4 }, { -15721, 10, -4 }, { 8579, 10, -4 }, { 479, 10, -4 }, { -15721, 10, -4 }, { -12886, 10, -4 }, { -19062, 10, -4 }, { -12838, 10, -4 }, { 27597, 10, -4 }, { 33821, 10, -4 }, { 27645, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 13, 13, 14, 16, 17, 18, 19 }, aid2 { 6, 8, 7, 10, 9, 11, 12, 12, 14, 15, 16, 17, 15, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 453, 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 '00000371C07A31000000000000000000000000000000000000003060 80000000000000814000001F00100000000C0C81980A32C682C004008802A45240008208002522 0008880106ECC80D263AC4B59B8431AA66D019CAE9C7BADCB3CE20400102000240004080020400 048000000000000000'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-fluorophenyl)-6,7-dimethoxy-1H-quinolin-4-one" }, { 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-fluorophenyl)-6,7-dimethoxy-1H-quinolin-4-one" }, { 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-fluorophenyl)-6,7-dimethoxy-1H-quinolin-4-one" }, { 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-fluorophenyl)-6,7-dimethoxy-1H-quinolin-4-one" }, { 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-fluorophenyl)-6,7-dimethoxy-1H-quinolin-4-one" }, { 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-fluorophenyl)-6,7-dimethoxy-4-quinolone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H14FNO3/c1-21-16-7-12-14(9-17(16)22-2)19-13(8- 15(12)20)10-4-3-5-11(18)6-10/h3-9H,1-2H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MZGIIDYXTJWDSR-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 { 32, 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 "299.09577147" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H14FNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "299.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=O)C=C(N2)C3=CC(=CC=C3)F)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=O)C=C(N2)C3=CC(=CC=C3)F)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 { 476, 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 "299.09577147" } }, count { heavy-atom 22, 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 } } }