PC-Compounds ::= { { id { id cid 15871826 }, 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 }, element { o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 21, 12, 4, 9, 25, 7, 8, 18, 7, 8, 11, 10, 12, 14, 15, 13, 22, 16, 23, 13, 24, 17, 19, 26, 18, 27, 20, 28, 29, 20, 30, 31, 32, 33, 34 }, order { single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 7, rtop 6, rbottom 10, parity same, type planar } }, 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 }, conformers { { x { { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 5492, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 3732, 10, -3 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 23291, 10, -4 }, { 54848, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 69338, 10, -4 }, { 4269, 10, -3 }, { 69338, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 } }, y { { 175, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -27847, 10, -4 }, { -125, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -7153, 10, -4 }, { -275, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { -12292, 10, -4 }, { 325, 10, -2 }, { -22708, 10, -4 }, { 325, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { -94, 10, -2 }, { -954, 10, -4 }, { -256, 10, -2 }, { 44, 10, -2 }, { 194, 10, -2 }, { -9171, 10, -4 }, { 356, 10, -2 }, { -25829, 10, -4 }, { 356, 10, -2 }, { 437, 10, -2 }, { 17131, 10, -4 }, { 256, 10, -2 }, { 27869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 9, 9, 11, 14, 15, 16, 17, 19 }, aid2 { 8, 18, 8, 11, 14, 15, 16, 17, 19, 18, 20, 20 } } } } } }, 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 { 447, 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 '00000371C07B30000000000000000000000000000000000000003C40 8000000000000081C000001E00180000000C0CC19E063EC6926A1400A803B4774400928C203722 2018D821BF6CD80E26F2C4B5BB85312864D811C8E98798C8000E00000000000010000000000000 002000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[(2-methoxyphenyl)hydrazono]quinolin-8-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 "(5E)-5-[(2-methoxyphenyl)hydrazinylidene]-8-quinolinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[(2-methoxyphenyl)hydrazinylidene]quinolin-8 -one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[(2-methoxyphenyl)hydrazinylidene]quinolin-8-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[(2-methoxyphenyl)hydrazinylidene]quinolin-8-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[(2-methoxyphenyl)hydrazono]quinolin-8-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H13N3O2/c1-21-15-7-3-2-6-13(15)19-18-12-8-9-14 (20)16-11(12)5-4-10-17-16/h2-10,19H,1H3/b18-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JJDDFCREIGLFGI-LDADJPATSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 28, 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 "279.100776666" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H13N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "279.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1NN=C2C=CC(=O)C3=C2C=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1N/N=C/2\C=CC(=O)C3=C2C=CC=N3" }, { 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 { 636, 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 "279.100776666" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }