PC-Compounds ::= { { id { id cid 9552815 }, 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, 41, 42, 43 }, element { 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 8, 17, 19, 43, 17, 20, 6, 20, 41, 18, 9, 10, 18, 11, 12, 11, 28, 12, 29, 30, 31, 15, 16, 20, 17, 21, 22, 19, 32, 23, 33, 34, 24, 25, 35, 26, 36, 24, 37, 38, 27, 39, 27, 40, 42 }, order { single, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 18, rtop 7, rbottom 34, 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, 41, 42, 43 }, conformers { { x { { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 31951, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 40611, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 } }, y { { -306, 10, -2 }, { 594, 10, -2 }, { -306, 10, -2 }, { 244, 10, -2 }, { 244, 10, -2 }, { 144, 10, -2 }, { -6, 10, -2 }, { -206, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { 394, 10, -2 }, { -456, 10, -2 }, { 444, 10, -2 }, { 444, 10, -2 }, { -356, 10, -2 }, { 94, 10, -2 }, { 544, 10, -2 }, { 294, 10, -2 }, { -506, 10, -2 }, { -506, 10, -2 }, { 544, 10, -2 }, { 594, 10, -2 }, { -606, 10, -2 }, { -606, 10, -2 }, { -656, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -187, 10, -2 }, { -187, 10, -2 }, { 413, 10, -2 }, { 413, 10, -2 }, { 125, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 575, 10, -2 }, { 656, 10, -2 }, { -637, 10, -2 }, { -637, 10, -2 }, { 275, 10, -2 }, { -718, 10, -2 }, { 656, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 10, 13, 13, 14, 14, 15, 16, 19, 21, 22, 23, 25, 26 }, aid2 { 9, 10, 11, 12, 11, 12, 15, 16, 21, 22, 19, 23, 24, 25, 26, 24, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 522, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000000000000003060 C0000000000000015000001E00180800000C04C19804300E80620600A80231F318009208002420 001A8801260CD80C26B286B51B827B20E4C81108B987BAC8308E20000100000000004000020000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[(E)-[(3-hydroxybenzoyl)hydrazono]methyl]phenyl] benzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "benzoic acid [4-[(E)-[[(3-hydroxyphenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]p henyl] benzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[(E)-[(3-hydroxyphenyl)carbonylhydrazinylidene]methyl]p henyl] benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "benzoic acid [4-[(E)-[(3-hydroxybenzoyl)hydrazono]methyl]phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H16N2O4/c24-18-8-4-7-17(13-18)20(25)23-22-14-1 5-9-11-19(12-10-15)27-21(26)16-5-2-1-3-6-16/h1-14,24H,(H,23,25)/b22-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BRJIOVYIXHPUOR-HYARGMPZSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "360.11100700" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H16N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "360.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C=NNC(=O)C3=CC(=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C3=CC(=CC=C3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 88, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "360.11100700" } }, count { heavy-atom 27, 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 } } }