PC-Compounds ::= { { id { id cid 899336 }, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 10, 21, 25, 12, 21, 6, 7, 10, 8, 27, 28, 12, 21, 13, 14, 10, 11, 16, 12, 17, 18, 29, 19, 30, 18, 19, 20, 22, 31, 23, 32, 33, 34, 24, 35, 36, 23, 37, 38, 39, 40, 41, 26, 42, 43, 44, 45, 46 }, order { double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, 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 { { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 6358, 10, -3 }, { 6358, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 63509, 10, -4 }, { 63509, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 77998, 10, -4 }, { 77998, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 1, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { -0, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -0, 10, 0 }, { -15, 10, -1 }, { -2, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 347, 10, -4 }, { -20347, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { -2, 10, 0 }, { -4792, 10, -4 }, { -15208, 10, -4 }, { 45, 10, -1 }, { -35, 10, -1 }, { -45, 10, -1 }, { 1077, 10, -4 }, { -5826, 10, -4 }, { 119, 10, -2 }, { 119, 10, -2 }, { 6546, 10, -4 }, { -26546, 10, -4 }, { 281, 10, -2 }, { 281, 10, -2 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { -1671, 10, -4 }, { -18329, 10, -4 }, { 50369, 10, -4 }, { 481, 10, -2 }, { 39631, 10, -4 }, { -29174, 10, -4 }, { -36077, 10, -4 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 13, 14, 15, 15, 16, 17, 22 }, aid2 { 13, 14, 11, 16, 17, 18, 19, 18, 19, 22, 23, 23 } } } } } }, 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 { 595, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 '00000371E07838000000000000000000000000000000000000003060 80000000000000814000001A00000000000C04A098023208800004008802A0D208000200002400 000888010000C808243688351082310024A00008A98789C8F08EC0000000001000008000000000 200000000000000000'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 "ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxo-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 "2021.10.14" }, value sval "3-[(4-ethylphenyl)methyl]-1,4-dioxo-2-naphthalenecarboxyli c acid ethyl 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 "ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate" }, { 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 "ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate" }, { 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 "ethyl 3-[(4-ethylphenyl)methyl]-1,4-bis(oxidanylidene)naphthalene-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(4-ethylbenzyl)-1,4-diketo-naphthalene-2-carboxylic acid ethyl 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/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/h5-12H,3-4,13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IJIMFOHIBAZYMA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 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 "348.13615911" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H20O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC=C(C=C1)CC2=C(C(=O)C3=CC=CC=C3C2=O)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC=C(C=C1)CC2=C(C(=O)C3=CC=CC=C3C2=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 "2021.10.14" }, value fval { 604, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.13615911" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }