PC-Compounds ::= { { id { id cid 9605083 }, 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, 37, 38, 39, 40 }, element { o, o, o, o, o, n, n, c, c, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 13, 25, 39, 25, 26, 40, 26, 7, 10, 17, 38, 9, 10, 14, 11, 15, 13, 12, 27, 13, 25, 18, 28, 19, 29, 20, 21, 24, 22, 23, 19, 30, 31, 22, 32, 23, 33, 34, 35, 26, 36, 37 }, order { double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 10, rtop 8, rbottom 13, 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, 37, 38, 39, 40 }, conformers { { x { { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 6358, 10, -3 }, { 6358, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63509, 10, -4 }, { 63509, 10, -4 }, { 77998, 10, -4 }, { 77998, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 } }, y { { 2, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { -5, 10, 0 }, { -35, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 19653, 10, -4 }, { 40347, 10, -4 }, { -25, 10, -1 }, { -5, 10, -1 }, { 24792, 10, -4 }, { 35208, 10, -4 }, { -2, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -35, 10, -1 }, { 4, 10, 0 }, { -4, 10, 0 }, { 462, 10, -2 }, { 13454, 10, -4 }, { 46546, 10, -4 }, { 21671, 10, -4 }, { 38329, 10, -4 }, { -231, 10, -2 }, { -231, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { 81, 10, -2 }, { 531, 10, -2 }, { -531, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 14, 15, 16, 16, 17, 17, 18, 20, 21 }, aid2 { 9, 14, 15, 18, 19, 20, 21, 22, 23, 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 { 646, 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 7 }, { 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 3 }, { 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 5 }, { 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 '00000371C07B38000000000000000000000000000000000000003060 80000000000000814000001E00180800000C0C81980030C880620200A803A4F248009204002002 001888012064D80824B688959180700064F80108D98798C8F08E88000000001000001000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-4-[[4-(carboxymethyl)phenyl]hydrazono]-3-oxo-naphthal ene-2-carboxylic acid" }, { 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 "(4Z)-4-[[4-(carboxymethyl)phenyl]hydrazinylidene]-3-oxo-2- naphthalenecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-4-[[4-(carboxymethyl)phenyl]hydrazinylidene]-3 -oxonaphthalene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-4-[[4-(carboxymethyl)phenyl]hydrazinylidene]-3-oxonap hthalene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-4-[[4-(2-hydroxy-2-oxoethyl)phenyl]hydrazinylidene]-3 -oxidanylidene-naphthalene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-4-[[4-(carboxymethyl)phenyl]hydrazono]-3-keto-2-napht hoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H14N2O5/c22-16(23)9-11-5-7-13(8-6-11)20-21-17- 14-4-2-1-3-12(14)10-15(18(17)24)19(25)26/h1-8,10,20H,9H2,(H,22,23)(H,25,26)/b2 1-17-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QPJLWPAPPMDWSW-FXBPSFAMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 34, 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 "350.09027155" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H14N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=C(C(=O)C2=NNC3=CC=C(C=C3)CC(=O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C\2C(=C1)C=C(C(=O)/C2=N\NC3=CC=C(C=C3)CC(=O)O)C(=O)O" }, { 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 { 116, 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 "350.09027155" } }, count { heavy-atom 26, 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 } } }