PC-Compounds ::= { { id { id cid 70453178 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 41, 41 }, aid2 { 19, 74, 20, 75, 42, 76, 43, 77, 44, 78, 42, 43, 44, 10, 11, 45, 46, 14, 19, 15, 20, 13, 25, 26, 47, 18, 48, 49, 16, 28, 17, 29, 23, 33, 24, 34, 31, 32, 21, 22, 23, 42, 24, 43, 50, 51, 52, 53, 54, 55, 56, 57, 30, 35, 36, 37, 58, 38, 59, 41, 44, 60, 35, 61, 36, 62, 39, 63, 40, 64, 65, 66, 39, 67, 40, 68, 69, 70, 71, 72, 73 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 30, above 27, top 41, bottom 44, below 60, parity any, type tetrahedral } }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 13126, 10, -4 }, { 866, 10, -3 }, { 23386, 10, -4 }, { 866, 10, -3 }, { 117284, 10, -4 }, { 10117, 10, -4 }, { 0, 10, 0 }, { 125944, 10, -4 }, { 25981, 10, -4 }, { 29401, 10, -4 }, { 25981, 10, -4 }, { 99963, 10, -4 }, { 108624, 10, -4 }, { 39249, 10, -4 }, { 34641, 10, -4 }, { 42669, 10, -4 }, { 34641, 10, -4 }, { 108624, 10, -4 }, { 22973, 10, -4 }, { 1732, 10, -3 }, { 26393, 10, -4 }, { 1732, 10, -3 }, { 36241, 10, -4 }, { 25981, 10, -4 }, { 99963, 10, -4 }, { 91303, 10, -4 }, { 108624, 10, -4 }, { 45821, 10, -4 }, { 4358, 10, -3 }, { 108624, 10, -4 }, { 117284, 10, -4 }, { 99963, 10, -4 }, { 52898, 10, -4 }, { 4358, 10, -3 }, { 117284, 10, -4 }, { 99963, 10, -4 }, { 56092, 10, -4 }, { 52641, 10, -4 }, { 59655, 10, -4 }, { 52641, 10, -4 }, { 99963, 10, -4 }, { 19965, 10, -4 }, { 866, 10, -3 }, { 117284, 10, -4 }, { 20288, 10, -4 }, { 32087, 10, -4 }, { 99963, 10, -4 }, { 110744, 10, -4 }, { 114729, 10, -4 }, { 38362, 10, -4 }, { 25981, 10, -4 }, { 93763, 10, -4 }, { 99963, 10, -4 }, { 106163, 10, -4 }, { 94403, 10, -4 }, { 85934, 10, -4 }, { 88203, 10, -4 }, { 43633, 10, -4 }, { 43509, 10, -4 }, { 108624, 10, -4 }, { 122653, 10, -4 }, { 94594, 10, -4 }, { 54951, 10, -4 }, { 43509, 10, -4 }, { 122653, 10, -4 }, { 94594, 10, -4 }, { 60059, 10, -4 }, { 57998, 10, -4 }, { 65757, 10, -4 }, { 57998, 10, -4 }, { 103063, 10, -4 }, { 94594, 10, -4 }, { 96863, 10, -4 }, { 914, 10, -3 }, { 3291, 10, -4 }, { 194, 10, -2 }, { 3291, 10, -4 }, { 122653, 10, -4 } }, y { { 3294, 10, -3 }, { 58261, 10, -4 }, { 4749, 10, -4 }, { 88261, 10, -4 }, { 82231, 10, -4 }, { 15883, 10, -4 }, { 73261, 10, -4 }, { 67231, 10, -4 }, { 48261, 10, -4 }, { 38864, 10, -4 }, { 58261, 10, -4 }, { 22231, 10, -4 }, { 27231, 10, -4 }, { 37128, 10, -4 }, { 63261, 10, -4 }, { 27731, 10, -4 }, { 73261, 10, -4 }, { 37231, 10, -4 }, { 31204, 10, -4 }, { 63261, 10, -4 }, { 21807, 10, -4 }, { 73261, 10, -4 }, { 2007, 10, -3 }, { 78261, 10, -4 }, { 12231, 10, -4 }, { 27231, 10, -4 }, { 57231, 10, -4 }, { 45209, 10, -4 }, { 57914, 10, -4 }, { 67231, 10, -4 }, { 42231, 10, -4 }, { 42231, 10, -4 }, { 25764, 10, -4 }, { 78608, 10, -4 }, { 52231, 10, -4 }, { 52231, 10, -4 }, { 4348, 10, -3 }, { 63053, 10, -4 }, { 33692, 10, -4 }, { 73469, 10, -4 }, { 72231, 10, -4 }, { 14146, 10, -4 }, { 78261, 10, -4 }, { 72231, 10, -4 }, { 50717, 10, -4 }, { 49338, 10, -4 }, { 28431, 10, -4 }, { 21404, 10, -4 }, { 28307, 10, -4 }, { 14244, 10, -4 }, { 84461, 10, -4 }, { 12231, 10, -4 }, { 6031, 10, -4 }, { 12231, 10, -4 }, { 326, 10, -2 }, { 30331, 10, -4 }, { 21861, 10, -4 }, { 51011, 10, -4 }, { 51715, 10, -4 }, { 73431, 10, -4 }, { 39131, 10, -4 }, { 39131, 10, -4 }, { 19914, 10, -4 }, { 84807, 10, -4 }, { 55331, 10, -4 }, { 55331, 10, -4 }, { 48244, 10, -4 }, { 59932, 10, -4 }, { 32592, 10, -4 }, { 7659, 10, -3 }, { 776, 10, -2 }, { 75331, 10, -4 }, { 66861, 10, -4 }, { 2819, 10, -3 }, { 61361, 10, -4 }, { 0, 10, 0 }, { 91361, 10, -4 }, { 85331, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 27, 27, 28, 29, 30, 31, 32, 33, 34, 37, 38 }, aid2 { 14, 19, 15, 20, 16, 28, 17, 29, 23, 33, 24, 34, 31, 32, 21, 22, 23, 24, 35, 36, 37, 38, 41, 35, 36, 39, 40, 39, 40 } } } } } }, 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 { 771, 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 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 5 }, { 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 8 }, { 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 '00000371F07C3C000000000000000000000000000000000000003060 C1830000000000C15400001A00000800000D04809800320EC0000200880220D208000200002420 000888010408C808273682151280714025E01108998788E8F48EE000030000180000C000060000 300000000000000000'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 "4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-napht halene-2-carboxylic acid;2-(4-isobutylphenyl)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 "4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2 -naphthalenecarboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic 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 "4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxyna phthalene-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic 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 "4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxyna phthalene-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic 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 "4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidany l-naphthalene-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]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 "4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-nap hthoic acid;2-(4-isobutylphenyl)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/C23H16O6.C13H18O2/c24-20-16(14-7-3-1-5-12(14)9-18 (20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-9(2)8-11-4-6-12( 7-5-11)10(3)13(14)15/h1-10,24-25H,11H2,(H,26,27)(H,28,29);4-7,9-10H,8H2,1-3H3, (H,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MKXABULHDYNCSG-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "594.22536804" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H34O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "594.6" }, { 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)CC1=CC=C(C=C1)C(C)C(=O)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C (C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=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)CC1=CC=C(C=C1)C(C)C(=O)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C (C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=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 { 152, 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 "594.22536804" } }, count { heavy-atom 44, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }