PC-Compounds ::= { { id { id cid 11459678 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 13, 30, 19, 5, 7, 21, 20, 6, 11, 8, 12, 9, 10, 9, 20, 22, 15, 16, 14, 23, 13, 24, 14, 25, 17, 26, 18, 27, 19, 28, 19, 29 }, order { single, single, double, single, single, single, triple, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, 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, 28, 29, 30 }, conformers { { x { { 25381, 10, -4 }, { 103984, 10, -4 }, { 60682, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 78003, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 95323, 10, -4 }, { 60682, 10, -4 }, { 60682, 10, -4 }, { 74712, 10, -4 }, { 43154, 10, -4 }, { 43154, 10, -4 }, { 28665, 10, -4 }, { 72634, 10, -4 }, { 86663, 10, -4 }, { 86663, 10, -4 }, { 100693, 10, -4 }, { 2, 10, 0 } }, y { { 7742, 10, -4 }, { -275, 10, -2 }, { -125, 10, -2 }, { 275, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -12847, 10, -4 }, { 7847, 10, -4 }, { 2708, 10, -4 }, { -7708, 10, -4 }, { -225, 10, -2 }, { -75, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { 175, 10, -2 }, { -187, 10, -2 }, { 56, 10, -2 }, { -19046, 10, -4 }, { 14046, 10, -4 }, { -10829, 10, -4 }, { -256, 10, -2 }, { -13, 10, -2 }, { -337, 10, -2 }, { -94, 10, -2 }, { 4662, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 11, 12, 13 }, aid2 { 6, 11, 12, 14, 13, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 598, 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 4 }, { 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 0 }, { 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 '00000371C07B30000000000000000000000000000000000000003040 80000000000000810000001E00100800000C0C81980030C682C002009806A4524000A200002122 00088800066CC808A622C2919384700864D011C8D98FB0C0B00E00400100000200000080020000 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 "6-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-1H-quinoli ne-4-carbonitrile" }, { 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 "6-hydroxy-2-(4-oxo-1-cyclohexa-2,5-dienylidene)-1H-quinoli ne-4-carbonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-1H- quinoline-4-carbonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-1H-quinoli ne-4-carbonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-oxidanyl-2-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene) -1H-quinoline-4-carbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-hydroxy-2-(4-ketocyclohexa-2,5-dien-1-ylidene)-1H-quinol ine-4-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H10N2O2/c17-9-11-7-16(10-1-3-12(19)4-2-10)18-1 5-6-5-13(20)8-14(11)15/h1-8,18,20H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UVUPDUVVQOFBNR-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 { 2, 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 "262.074227566" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H10N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "262.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=O)C=CC1=C2C=C(C3=C(N2)C=CC(=C3)O)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=O)C=CC1=C2C=C(C3=C(N2)C=CC(=C3)O)C#N" }, { 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 { 731, 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 "262.074227566" } }, count { heavy-atom 20, 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 } } }