PC-Compounds ::= { { id { id cid 54724364 }, 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, 47, 48, 49, 50, 51, 52 }, 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, c, c, h, h, h, h, 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, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 16, 47, 14, 24, 27, 24, 6, 7, 29, 30, 9, 31, 32, 17, 18, 12, 14, 15, 21, 33, 34, 11, 14, 22, 16, 23, 16, 24, 15, 19, 20, 35, 19, 36, 20, 37, 38, 39, 40, 41, 42, 25, 43, 26, 44, 26, 45, 46, 28, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 12, lbottom 14, right 15, rtop 13, rbottom 35, 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, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 93401, 10, -4 }, { 93401, 10, -4 }, { 7608, 10, -3 }, { 66232, 10, -4 }, { 36688, 10, -4 }, { 33268, 10, -4 }, { 46536, 10, -4 }, { 84741, 10, -4 }, { 2342, 10, -3 }, { 102061, 10, -4 }, { 102061, 10, -4 }, { 84741, 10, -4 }, { 66232, 10, -4 }, { 93401, 10, -4 }, { 7608, 10, -3 }, { 93401, 10, -4 }, { 52964, 10, -4 }, { 49957, 10, -4 }, { 62813, 10, -4 }, { 59805, 10, -4 }, { 2, 10, 0 }, { 111001, 10, -4 }, { 111001, 10, -4 }, { 7608, 10, -3 }, { 120061, 10, -4 }, { 120061, 10, -4 }, { 6742, 10, -3 }, { 6742, 10, -3 }, { 30582, 10, -4 }, { 36688, 10, -4 }, { 39374, 10, -4 }, { 33268, 10, -4 }, { 17314, 10, -4 }, { 2342, 10, -3 }, { 7608, 10, -3 }, { 50844, 10, -4 }, { 45971, 10, -4 }, { 66798, 10, -4 }, { 61925, 10, -4 }, { 25826, 10, -4 }, { 1788, 10, -3 }, { 14174, 10, -4 }, { 110929, 10, -4 }, { 110929, 10, -4 }, { 125419, 10, -4 }, { 125419, 10, -4 }, { 9877, 10, -3 }, { 653, 10, -2 }, { 61314, 10, -4 }, { 6122, 10, -3 }, { 6742, 10, -3 }, { 7362, 10, -3 } }, y { { -21238, 10, -4 }, { 18762, 10, -4 }, { -21238, 10, -4 }, { -12975, 10, -4 }, { 15708, 10, -4 }, { 25105, 10, -4 }, { 13971, 10, -4 }, { 3762, 10, -4 }, { 26841, 10, -4 }, { 3762, 10, -4 }, { -6238, 10, -4 }, { -6238, 10, -4 }, { 10498, 10, -4 }, { 8762, 10, -4 }, { 8762, 10, -4 }, { -11238, 10, -4 }, { 21632, 10, -4 }, { 4574, 10, -4 }, { 19896, 10, -4 }, { 2837, 10, -4 }, { 36238, 10, -4 }, { 9108, 10, -4 }, { -11585, 10, -4 }, { -11238, 10, -4 }, { 397, 10, -3 }, { -6447, 10, -4 }, { -26238, 10, -4 }, { -36238, 10, -4 }, { 14631, 10, -4 }, { 9508, 10, -4 }, { 26182, 10, -4 }, { 31305, 10, -4 }, { 25765, 10, -4 }, { 20641, 10, -4 }, { 14962, 10, -4 }, { 27458, 10, -4 }, { -175, 10, -4 }, { 24645, 10, -4 }, { -2989, 10, -4 }, { 38359, 10, -4 }, { 42065, 10, -4 }, { 34118, 10, -4 }, { 15308, 10, -4 }, { -17785, 10, -4 }, { 709, 10, -3 }, { -9567, 10, -4 }, { -24338, 10, -4 }, { -20412, 10, -4 }, { -27315, 10, -4 }, { -36238, 10, -4 }, { -42438, 10, -4 }, { -36238, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 10, 11, 13, 13, 17, 18, 22, 23, 25 }, aid2 { 17, 18, 11, 22, 23, 19, 20, 19, 20, 25, 26, 26 } } } } } }, 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 { 637, 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 7 }, { 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-butylphenyl)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-butylphenyl)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-butylphenyl)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-butylphenyl)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-butylphenyl)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-butylbenzylidene)-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/C24H24O4/c1-3-5-8-16-11-13-17(14-12-16)15-20-21(2 4(27)28-4-2)23(26)19-10-7-6-9-18(19)22(20)25/h6-7,9-15,26H,3-5,8H2,1-2H3/b20-1 5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GOHHJUPPZZCHLS-HMMYKYKNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.16745924" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H24O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=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 "CCCCC1=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 "376.16745924" } }, count { heavy-atom 28, 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 } } }