PC-Compounds ::= { { id { id cid 70590305 }, 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, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 10, 20, 17, 47, 25, 29, 17, 20, 22, 30, 50, 30, 10, 12, 13, 17, 31, 14, 15, 16, 14, 32, 15, 33, 34, 35, 19, 36, 22, 23, 24, 22, 37, 21, 28, 38, 39, 26, 40, 27, 41, 26, 27, 42, 43, 44, 45, 46, 30, 48, 49 }, order { single, single, single, single, single, single, double, double, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 9, bottom 17, below 31, parity any, type tetrahedral }, planar { left 16, ltop 11, lbottom 36, right 19, rtop 22, rbottom 37, parity any, 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 { { 71962, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 75252, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 66592, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 94651, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 23291, 10, -4 } }, y { { 4155, 10, -3 }, { 5155, 10, -3 }, { -3845, 10, -3 }, { 3655, 10, -3 }, { 5655, 10, -3 }, { -2345, 10, -3 }, { -6345, 10, -3 }, { -4845, 10, -3 }, { 2655, 10, -3 }, { 3655, 10, -3 }, { 655, 10, -3 }, { 2155, 10, -3 }, { 2155, 10, -3 }, { 1155, 10, -3 }, { 1155, 10, -3 }, { -345, 10, -3 }, { 4155, 10, -3 }, { -2345, 10, -3 }, { -845, 10, -3 }, { 5155, 10, -3 }, { 5655, 10, -3 }, { -1845, 10, -3 }, { -3345, 10, -3 }, { -1845, 10, -3 }, { -3345, 10, -3 }, { -3845, 10, -3 }, { -2345, 10, -3 }, { 6655, 10, -3 }, { -4845, 10, -3 }, { -5345, 10, -3 }, { 3345, 10, -3 }, { 2465, 10, -3 }, { 2465, 10, -3 }, { 845, 10, -3 }, { 845, 10, -3 }, { -655, 10, -3 }, { -535, 10, -3 }, { 57627, 10, -4 }, { 50724, 10, -4 }, { -3655, 10, -3 }, { -1225, 10, -3 }, { -4465, 10, -3 }, { -2035, 10, -3 }, { 6655, 10, -3 }, { 7275, 10, -3 }, { 6655, 10, -3 }, { 5465, 10, -3 }, { -54276, 10, -4 }, { -47373, 10, -4 }, { -6655, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 11, 12, 13, 16, 18, 18, 23, 24, 25, 25 }, aid2 { 12, 13, 17, 14, 15, 14, 15, 19, 23, 24, 26, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 64, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E0783C000000000000000000000000000000000000003060 00000000000000014000001A00000800000C14A09802320E800006008802A0D208020208002420 000888014608C80D263284351E827920A4C0110BA98788CCF0CE6000000000000000C000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[3-[4-(carboxymethoxy)phenyl]-3-oxo-prop-1-enyl]pheny l]-2-propanoyloxy-acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[3-[4-(carboxymethoxy)phenyl]-3-oxoprop-1-enyl]phenyl ]-2-(1-oxopropoxy)acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[3-[4-(carboxymethoxy)phenyl]-3-oxoprop-1-enyl]phenyl ]-2-propanoyloxyacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[3-[4-(carboxymethoxy)phenyl]-3-oxoprop-1-enyl]phenyl ]-2-propanoyloxyacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[3-[4-(2-hydroxy-2-oxoethyloxy)phenyl]-3-oxidanyliden e-prop-1-enyl]phenyl]-2-propanoyloxy-ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[3-[4-(carboxymethoxy)phenyl]-3-keto-prop-1-enyl]phen yl]-2-propionyloxy-acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H20O8/c1-2-20(26)30-21(22(27)28)16-6-3-14(4-7- 16)5-12-18(23)15-8-10-17(11-9-15)29-13-19(24)25/h3-12,21H,2,13H2,1H3,(H,24,25) (H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YPJVBNBWZQWLIR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "2019.06.18" }, 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 "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(=O)OC(C1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)OCC(=O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(=O)OC(C1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)OCC(=O)O)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, 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 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }