PC-Compounds ::= { { id { id cid 69907180 }, 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 }, element { f, f, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 9, 14, 10, 7, 10, 20, 17, 19, 7, 9, 12, 13, 9, 10, 11, 16, 17, 14, 21, 15, 22, 15, 23, 18, 24, 25, 19, 26, 27 }, order { single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, double, 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 }, conformers { { x { { 55301, 10, -4 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 81282, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 55301, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 23284, 10, -4 }, { 81282, 10, -4 }, { 67252, 10, -4 }, { 95312, 10, -4 }, { 95312, 10, -4 } }, y { { 156, 10, -2 }, { 5841, 10, -4 }, { -144, 10, -2 }, { -144, 10, -2 }, { 206, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { 5947, 10, -4 }, { -14747, 10, -4 }, { 808, 10, -4 }, { -9608, 10, -4 }, { 6, 10, -2 }, { 156, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { -206, 10, -2 }, { 12146, 10, -4 }, { -20946, 10, -4 }, { -12729, 10, -4 }, { -56, 10, -2 }, { 187, 10, -2 }, { 25, 10, -2 }, { 187, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 11, 11, 12, 13, 14, 16, 18 }, aid2 { 7, 10, 17, 19, 7, 9, 12, 13, 9, 10, 16, 17, 14, 15, 15, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 41, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07321800000000000000000000000000000000000003C40 8000000000000081C000001F00100000000C08C19A0C3CC092C81000A802357754008280203102 2008D8213864D80820F2C09591842008609400C8C9071C88000E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4,6-difluoro-3-(3-pyridyl)-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4,6-difluoro-3-(3-pyridinyl)-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4,6-difluoro-3-pyridin-3-yl-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4,6-difluoro-3-pyridin-3-yl-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4,6-bis(fluoranyl)-3-pyridin-3-yl-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4,6-difluoro-3-(3-pyridyl)carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H8F2N2O/c15-9-3-4-11-10(6-9)13(16)12(14(19)18- 11)8-2-1-5-17-7-8/h1-7H,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VIVOHILFQXCBIO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "258.06046921" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H8F2N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "258.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CN=C1)C2=C(C3=C(C=CC(=C3)F)NC2=O)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CN=C1)C2=C(C3=C(C=CC(=C3)F)NC2=O)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "258.06046921" } }, 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 } } }