PC-Compound ::= { id { id cid 6898737 }, 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, o, n, n, n, 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, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 20 }, aid2 { 19, 21, 34, 21, 5, 19, 31, 20, 12, 32, 33, 10, 11, 19, 13, 14, 20, 15, 16, 21, 17, 22, 18, 23, 17, 18, 15, 24, 16, 25, 26, 27, 28, 29, 30 }, order { double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 20, rtop 8, rbottom 30, 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 { { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 2, 10, 0 } }, y { { 905, 10, -3 }, { -5095, 10, -3 }, { -5095, 10, -3 }, { 905, 10, -3 }, { -95, 10, -3 }, { 5405, 10, -3 }, { 2405, 10, -3 }, { -1595, 10, -3 }, { -3595, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 4405, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { -3095, 10, -3 }, { -3095, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { 1405, 10, -3 }, { -595, 10, -3 }, { -4595, 10, -3 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { -1785, 10, -3 }, { -1785, 10, -3 }, { -3405, 10, -3 }, { -3405, 10, -3 }, { 4215, 10, -3 }, { 4215, 10, -3 }, { -285, 10, -3 }, { 1215, 10, -3 }, { 5715, 10, -3 }, { 5715, 10, -3 }, { -5715, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14 }, aid2 { 10, 11, 13, 14, 15, 16, 17, 18, 17, 18, 15, 16 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 395, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371C0733000000000000000000000000000000000000000306000 000000000000014000001E00180800000C08C1980430C880620200A80235F35800920000240200 1A8801206CD80826B280959180710064D80108D98798C9309E4800000000000000900000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(E)-[(4-aminobenzoyl)hydrazono]methyl]benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(E)-[[(4-aminophenyl)-oxomethyl]hydrazinylidene]methyl]be nzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(E)-[(4-aminophenyl)carbonylhydrazinylidene]methyl]benzoi c acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(E)-[(4-aminobenzoyl)hydrazono]methyl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C15H13N3O3/c16-13-7-5-11(6-8-13)14(19)18-17-9-10-1- 3-12(4-2-10)15(20)21/h1-9H,16H2,(H,18,19)(H,20,21)/b17-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "LHLIOSSSUOVKDI-RQZCQDPDSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 283095691, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C15H13N3O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 28328202, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC(=CC=C1C=NNC(=O)C2=CC=C(C=C2)N)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC(=CC=C1/C=N/NC(=O)C2=CC=C(C=C2)N)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 283095691, 10, -6 } } }, 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 5 } }