PC-Compounds ::= { { id { id cid 9589429 }, 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 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18 }, aid2 { 15, 20, 29, 20, 5, 8, 25, 9, 7, 19, 12, 13, 11, 14, 11, 15, 20, 21, 17, 22, 18, 23, 16, 24, 16, 26, 19, 27, 19, 28 }, order { double, single, single, double, single, single, single, double, triple, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 9, rtop 11, rbottom 14, 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 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 49272, 10, -4 }, { 23291, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 45981, 10, -4 } }, y { { 169, 10, -2 }, { 319, 10, -2 }, { 319, 10, -2 }, { -131, 10, -2 }, { -31, 10, -2 }, { -331, 10, -2 }, { -381, 10, -2 }, { -181, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { 119, 10, -2 }, { -281, 10, -2 }, { -131, 10, -2 }, { -31, 10, -2 }, { 119, 10, -2 }, { 19, 10, -2 }, { -331, 10, -2 }, { -181, 10, -2 }, { -281, 10, -2 }, { 269, 10, -2 }, { 15, 10, -1 }, { -312, 10, -2 }, { -69, 10, -2 }, { -93, 10, -2 }, { -162, 10, -2 }, { -12, 10, -2 }, { -393, 10, -2 }, { -15, 10, -1 }, { 381, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 12, 13, 17, 18 }, aid2 { 12, 13, 17, 18, 19, 19 } } } } } }, charge 1, 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 { 559, 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 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 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 '00000371C073B0000000000000000000000000000000000000003040 00000000000000010000001E00180800000C0C81900030C880620200A803A4F248009204002002 001888011064D808243688919180700064B80008D9871000000000008000000000000001000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2E)-2-(3-carboxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)hy drazino]benzenediazonium" }, { 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 "4-[(2E)-2-(3-carboxy-4-oxo-1-cyclohexa-2,5-dienylidene)hyd razinyl]benzenediazonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylid ene)hydrazinyl]benzenediazonium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hyd razinyl]benzenediazonium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2E)-2-(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1- ylidene)hydrazinyl]benzenediazonium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(N'E)-N '-(3-carboxy-4-keto-cyclohexa-2,5-dien-1-ylidene)hydrazino]benzenediazonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H8N4O3/c14-15-8-1-3-9(4-2-8)16-17-10-5-6-12(18 )11(7-10)13(19)20/h1-7H,(H-,16,18,19,20)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "INMMBAGVCXFDIH-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 31, 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 "269.06746516" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H9N4O3+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "269.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC=C1NN=C2C=CC(=O)C(=C2)C(=O)O)[N+]#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(=CC=C1N/N=C/2\C=CC(=O)C(=C2)C(=O)O)[N+]#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 { 107, 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 "269.06746516" } }, count { heavy-atom 20, 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 } } }