PC-Compounds ::= { { id { id cid 70588913 }, 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 }, element { o, o, o, o, 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, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 10, 17, 26, 29, 17, 25, 49, 22, 25, 30, 50, 30, 10, 13, 14, 31, 32, 15, 16, 18, 17, 19, 25, 33, 15, 34, 16, 35, 36, 37, 21, 38, 39, 40, 41, 22, 23, 24, 22, 42, 27, 43, 28, 44, 27, 28, 45, 46, 30, 47, 48 }, order { single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 17, top 19, bottom 25, below 33, parity any, type tetrahedral }, planar { left 18, ltop 11, lbottom 38, right 21, rtop 42, rbottom 22, parity opposite, 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 }, conformers { { x { { 3732, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2866, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 6001, 10, -3 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 2, 10, 0 }, { 103312, 10, -4 } }, y { { -3595, 10, -3 }, { 4405, 10, -3 }, { -5095, 10, -3 }, { -6595, 10, -3 }, { 2905, 10, -3 }, { -6595, 10, -3 }, { 6905, 10, -3 }, { 5405, 10, -3 }, { -2095, 10, -3 }, { -3095, 10, -3 }, { -95, 10, -3 }, { -5095, 10, -3 }, { -1595, 10, -3 }, { -1595, 10, -3 }, { -595, 10, -3 }, { -595, 10, -3 }, { -4595, 10, -3 }, { 905, 10, -3 }, { -4595, 10, -3 }, { 2905, 10, -3 }, { 1405, 10, -3 }, { 2405, 10, -3 }, { 3905, 10, -3 }, { 2405, 10, -3 }, { -6095, 10, -3 }, { 3905, 10, -3 }, { 4405, 10, -3 }, { 2905, 10, -3 }, { 5405, 10, -3 }, { 5905, 10, -3 }, { -36776, 10, -4 }, { -29873, 10, -4 }, { -4475, 10, -3 }, { -1905, 10, -3 }, { -1905, 10, -3 }, { -285, 10, -3 }, { -285, 10, -3 }, { 1215, 10, -3 }, { -40581, 10, -4 }, { -4285, 10, -3 }, { -51319, 10, -4 }, { 1095, 10, -3 }, { 4215, 10, -3 }, { 1785, 10, -3 }, { 5025, 10, -3 }, { 2595, 10, -3 }, { 59876, 10, -4 }, { 52973, 10, -4 }, { -7215, 10, -3 }, { 7215, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 11, 12, 13, 14, 20, 20, 23, 24, 26, 26 }, aid2 { 13, 14, 15, 16, 19, 15, 16, 23, 24, 27, 28, 27, 28 } } } } } }, 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 { 64, 10, 1 } }, { 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 8 }, { 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 2 }, { 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 11 }, { 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 '00000371E0783C000000000000000000000000000000000000003060 00000000000000014000001A00000800000D04A09802320E800006008802A0D208020208002420 000888014608C80D26368C351E827920A5E0110BA98788CCB0CE6000000000000000C000000000 000000000000000000'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 "3-[[4-[(E)-3-[4-(carboxymethoxy)phenyl]-3-oxo-prop-1-enyl] phenyl]methoxy]-2-methyl-3-oxo-propanoic acid" }, { 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 "3-[[4-[(E)-3-[4-(carboxymethoxy)phenyl]-3-oxoprop-1-enyl]p henyl]methoxy]-2-methyl-3-oxopropanoic acid" }, { 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 "3-[[4-[(E)-3-[4-(carboxymethoxy)phenyl]-3-oxoprop-1 -enyl]phenyl]methoxy]-2-methyl-3-oxopropanoic acid" }, { 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 "3-[[4-[(E)-3-[4-(carboxymethoxy)phenyl]-3-oxoprop-1-enyl]p henyl]methoxy]-2-methyl-3-oxopropanoic acid" }, { 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 "3-[[4-[(E)-3-[4-(2-hydroxy-2-oxoethyloxy)phenyl]-3-oxidany lidene-prop-1-enyl]phenyl]methoxy]-2-methyl-3-oxidanylidene-propanoic acid" }, { 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 "3-[4-[(E)-3-[4-(carboxymethoxy)phenyl]-3-keto-prop-1-enyl] benzyl]oxy-3-keto-2-methyl-propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H20O8/c1-14(21(26)27)22(28)30-12-16-4-2-15(3-5 -16)6-11-19(23)17-7-9-18(10-8-17)29-13-20(24)25/h2-11,14H,12-13H2,1H3,(H,24,25 )(H,26,27)/b11-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WNIPJFWOOLFAHB-IZZDOVSWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "412.11581759" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)O)C(=O)OCC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)OCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)O)C(=O)OCC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OCC(= O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 127, 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 "412.11581759" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }