PC-Compounds ::= { { id { id cid 54724363 }, 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, 44, 45, 46 }, element { o, o, o, o, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 10, 41, 9, 19, 25, 19, 8, 9, 11, 7, 9, 13, 10, 14, 10, 19, 12, 27, 16, 17, 22, 28, 23, 29, 18, 20, 21, 20, 30, 21, 31, 24, 32, 33, 34, 35, 23, 36, 37, 38, 39, 40, 26, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, double, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 8, lbottom 9, right 11, rtop 12, rbottom 27, 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, 44, 45, 46 }, conformers { { x { { 80133, 10, -4 }, { 80133, 10, -4 }, { 62812, 10, -4 }, { 52964, 10, -4 }, { 71472, 10, -4 }, { 88793, 10, -4 }, { 88793, 10, -4 }, { 71472, 10, -4 }, { 80133, 10, -4 }, { 80133, 10, -4 }, { 62812, 10, -4 }, { 52964, 10, -4 }, { 97733, 10, -4 }, { 97733, 10, -4 }, { 33268, 10, -4 }, { 49545, 10, -4 }, { 46536, 10, -4 }, { 2342, 10, -3 }, { 62812, 10, -4 }, { 39696, 10, -4 }, { 36688, 10, -4 }, { 106793, 10, -4 }, { 106793, 10, -4 }, { 2, 10, 0 }, { 54152, 10, -4 }, { 54152, 10, -4 }, { 62812, 10, -4 }, { 97661, 10, -4 }, { 97661, 10, -4 }, { 5353, 10, -3 }, { 48657, 10, -4 }, { 17314, 10, -4 }, { 2342, 10, -3 }, { 37576, 10, -4 }, { 32703, 10, -4 }, { 112151, 10, -4 }, { 112151, 10, -4 }, { 25826, 10, -4 }, { 1788, 10, -3 }, { 14174, 10, -4 }, { 85502, 10, -4 }, { 52032, 10, -4 }, { 48046, 10, -4 }, { 47952, 10, -4 }, { 54152, 10, -4 }, { 60352, 10, -4 } }, y { { -15672, 10, -4 }, { 24328, 10, -4 }, { -15672, 10, -4 }, { -7408, 10, -4 }, { 9328, 10, -4 }, { 9328, 10, -4 }, { -672, 10, -4 }, { -672, 10, -4 }, { 14328, 10, -4 }, { -5672, 10, -4 }, { 14328, 10, -4 }, { 16065, 10, -4 }, { 14675, 10, -4 }, { -6018, 10, -4 }, { 19538, 10, -4 }, { 25462, 10, -4 }, { 8404, 10, -4 }, { 21275, 10, -4 }, { -5672, 10, -4 }, { 27199, 10, -4 }, { 10141, 10, -4 }, { 9536, 10, -4 }, { -88, 10, -3 }, { 30672, 10, -4 }, { -20672, 10, -4 }, { -30672, 10, -4 }, { 20528, 10, -4 }, { 20874, 10, -4 }, { -12218, 10, -4 }, { 30212, 10, -4 }, { 2578, 10, -4 }, { 20198, 10, -4 }, { 15075, 10, -4 }, { 33025, 10, -4 }, { 5391, 10, -4 }, { 12657, 10, -4 }, { -4001, 10, -4 }, { 32792, 10, -4 }, { 36498, 10, -4 }, { 28551, 10, -4 }, { -18772, 10, -4 }, { -14846, 10, -4 }, { -21748, 10, -4 }, { -30672, 10, -4 }, { -36872, 10, -4 }, { -30672, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 12, 12, 13, 14, 15, 15, 16, 17, 22 }, aid2 { 7, 13, 14, 16, 17, 22, 23, 20, 21, 20, 21, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 608, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371E07838000000000000000000000000000000000000003060 80000000000000814000001A00000800000C04A098023208800006008802A0D208000200002420 000888010008C808263280351082710024C00108B9878BC8F08EC0000000001000008000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethyl (3E)-3-[(4-ethylphenyl)methylene]-1-hydroxy-4-oxo-naphthalene-2-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3E)-3-[(4-ethylphenyl)methylidene]-1-hydroxy-4-oxo-2-naph thalenecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethyl (3E)-3-[(4-ethylphenyl)methylidene]-1-hydroxy-4-oxonaphthalene-2-carbo xylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethyl (3E)-3-[(4-ethylphenyl)methylidene]-1-hydroxy-4-oxonaphthalene-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethyl (3E)-3-[(4-ethylphenyl)methylidene]-1-oxidanyl-4-oxidanylidene-naphthalene-2- carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3E)-3-(4-ethylbenzylidene)-1-hydroxy-4-keto-naphthalene-2 -carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H20O4/c1-3-14-9-11-15(12-10-14)13-18-19(22(25) 26-4-2)21(24)17-8-6-5-7-16(17)20(18)23/h5-13,24H,3-4H2,1-2H3/b18-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DWQTYVITKCUDOM-QGOAFFKASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 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 "348.13615911" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(C=C1)C=C2C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(C=C1)/C=C/2\C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 636, 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 "348.13615911" } }, 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 } } }