PC-Compounds ::= { { id { id cid 54705695 }, 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 }, element { f, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 15 }, aid2 { 14, 8, 25, 10, 7, 10, 18, 8, 9, 10, 7, 8, 11, 12, 13, 16, 17, 14, 19, 15, 20, 21, 22, 23, 15, 24 }, order { single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 81282, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 76607, 10, -4 }, { 68636, 10, -4 }, { 55301, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 78182, 10, -4 }, { 86651, 10, -4 }, { 84382, 10, -4 }, { 23284, 10, -4 }, { 60671, 10, -4 } }, y { { 6792, 10, -4 }, { 1655, 10, -3 }, { -1345, 10, -3 }, { -1345, 10, -3 }, { 155, 10, -3 }, { 155, 10, -3 }, { -845, 10, -3 }, { 655, 10, -3 }, { 655, 10, -3 }, { -845, 10, -3 }, { 6897, 10, -4 }, { -13797, 10, -4 }, { 155, 10, -3 }, { 1758, 10, -4 }, { -8658, 10, -4 }, { 113, 10, -2 }, { 113, 10, -2 }, { -1965, 10, -3 }, { 13096, 10, -4 }, { -19996, 10, -4 }, { -3819, 10, -4 }, { -155, 10, -3 }, { 6919, 10, -4 }, { -11779, 10, -4 }, { 1965, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 6, 7, 11, 12, 14 }, aid2 { 7, 10, 8, 10, 7, 8, 11, 12, 14, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 314, 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 3 }, { 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 2 }, { 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 1 }, { 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 '00000371C07231000000000000000000000000000000000000003040 00000000000000810000001F00100800000C0C81980832C082C002008802255250008200002122 00088801006CC8082632C0919184700866D401C8D90790C0200E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-ethyl-6-fluoro-4-hydroxy-1H-quinolin-2-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 "3-ethyl-6-fluoro-4-hydroxy-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-ethyl-6-fluoro-4-hydroxy-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-ethyl-6-fluoro-4-hydroxy-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-ethyl-6-fluoranyl-4-oxidanyl-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-ethyl-6-fluoro-4-hydroxy-carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H10FNO2/c1-2-7-10(14)8-5-6(12)3-4-9(8)13-11(7) 15/h3-5H,2H2,1H3,(H2,13,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IGOFJFGYZRONGV-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 { 16, 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 "207.06955672" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H10FNO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "207.20" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=C(C2=C(C=CC(=C2)F)NC1=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=C(C2=C(C=CC(=C2)F)NC1=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 { 493, 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 "207.06955672" } }, count { heavy-atom 15, 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 } } }