PC-Compounds ::= { { id { id cid 9642965 }, 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 { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23 }, aid2 { 7, 9, 8, 10, 20, 5, 11, 31, 16, 17, 23, 8, 12, 13, 10, 24, 25, 26, 27, 12, 15, 28, 15, 29, 16, 17, 19, 30, 18, 20, 21, 32, 22, 33, 21, 34, 23, 35, 36 }, order { single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 16, rtop 14, rbottom 18, 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, 35, 36 }, conformers { { x { { 2008, 10, -3 }, { 38001, 10, -4 }, { 46501, 10, -4 }, { 37841, 10, -4 }, { 46501, 10, -4 }, { 641, 10, -2 }, { 2918, 10, -3 }, { 37841, 10, -4 }, { 2, 10, 0 }, { 29021, 10, -4 }, { 37841, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 55161, 10, -4 }, { 46501, 10, -4 }, { 46501, 10, -4 }, { 55161, 10, -4 }, { 37841, 10, -4 }, { 641, 10, -2 }, { 46501, 10, -4 }, { 37841, 10, -4 }, { 73161, 10, -4 }, { 73161, 10, -4 }, { 17864, 10, -4 }, { 139, 10, -2 }, { 3303, 10, -3 }, { 25048, 10, -4 }, { 23811, 10, -4 }, { 5187, 10, -3 }, { 5187, 10, -3 }, { 32471, 10, -4 }, { 32471, 10, -4 }, { 64029, 10, -4 }, { 32471, 10, -4 }, { 78518, 10, -4 }, { 78518, 10, -4 } }, y { { 29722, 10, -4 }, { 40069, 10, -4 }, { -45346, 10, -4 }, { -346, 10, -4 }, { -5346, 10, -4 }, { -35693, 10, -4 }, { 24654, 10, -4 }, { 29654, 10, -4 }, { 40138, 10, -4 }, { 45346, 10, -4 }, { 9654, 10, -4 }, { 14654, 10, -4 }, { 24654, 10, -4 }, { -20346, 10, -4 }, { 14654, 10, -4 }, { -15346, 10, -4 }, { -30346, 10, -4 }, { -20346, 10, -4 }, { -15, 10, -1 }, { -35346, 10, -4 }, { -30346, 10, -4 }, { -20138, 10, -4 }, { -30554, 10, -4 }, { 45959, 10, -4 }, { 3903, 10, -3 }, { 50075, 10, -4 }, { 50106, 10, -4 }, { 11554, 10, -4 }, { 27754, 10, -4 }, { 11554, 10, -4 }, { -3446, 10, -4 }, { -17246, 10, -4 }, { -88, 10, -2 }, { -33446, 10, -4 }, { -17018, 10, -4 }, { -33675, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 11, 11, 13, 14, 14, 19, 22 }, aid2 { 17, 23, 8, 12, 13, 12, 15, 15, 17, 19, 22, 23 } } } } } }, 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 { 519, 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 6 }, { 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 2 }, { 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 '00000371C07B30000000000000000000000000000000000000003C48 8100000000000091C000001E00180000000C0CE19E063CC6926A1400A803B4774400928C203722 2018D821BEECD80D26F2C4B5BB86392AE6D819CAE987B8D8010E00400002000040000080000400 008000000000000000'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-(2,3-dihydro-1,4-benzodioxin-6-ylhydrazono)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-(2,3-dihydro-1,4-benzodioxin-6-ylhydrazinylidene)-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-(2,3-dihydro-1,4-benzodioxin-6-ylhydrazinyli dene)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-(2,3-dihydro-1,4-benzodioxin-6-ylhydrazinylidene)qu inolin-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-(2,3-dihydro-1,4-benzodioxin-6-ylhydrazinylidene)qu inolin-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-(2,3-dihydro-1,4-benzodioxin-6-ylhydrazono)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/C17H13N3O3/c21-14-5-4-13(12-2-1-7-18-17(12)14)20- 19-11-3-6-15-16(10-11)23-9-8-22-15/h1-7,10,19H,8-9H2/b20-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AHEHDXVPCOMXLL-DEDYPNTBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 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 "307.09569129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H13N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1COC2=C(O1)C=CC(=C2)NN=C3C=CC(=O)C4=C3C=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1COC2=C(O1)C=CC(=C2)N/N=C/3\C=CC(=O)C4=C3C=CC=N4" }, { 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 { 728, 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 "307.09569129" } }, count { heavy-atom 23, 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 } } }