PC-Compounds ::= { { id { id cid 70422654 }, 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 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 30, 30, 30, 30, 31, 31, 31 }, aid2 { 15, 17, 22, 23, 29, 62, 29, 32, 68, 32, 8, 9, 33, 34, 10, 35, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 14, 43, 44, 15, 45, 46, 16, 47, 48, 49, 50, 51, 52, 53, 18, 19, 20, 54, 21, 55, 22, 56, 22, 57, 24, 25, 26, 58, 27, 59, 28, 29, 28, 60, 61, 31, 32, 63, 64, 65, 66, 67 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 106221, 10, -4 }, { 106221, 10, -4 }, { 132202, 10, -4 }, { 114881, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 8024, 10, -3 }, { 8024, 10, -3 }, { 889, 10, -2 }, { 7158, 10, -3 }, { 889, 10, -2 }, { 7158, 10, -3 }, { 9756, 10, -3 }, { 6292, 10, -3 }, { 9756, 10, -3 }, { 6292, 10, -3 }, { 106221, 10, -4 }, { 9756, 10, -3 }, { 114881, 10, -4 }, { 9756, 10, -3 }, { 114881, 10, -4 }, { 106221, 10, -4 }, { 114881, 10, -4 }, { 114881, 10, -4 }, { 123541, 10, -4 }, { 123541, 10, -4 }, { 132202, 10, -4 }, { 132202, 10, -4 }, { 123541, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 7812, 10, -3 }, { 74134, 10, -4 }, { 8236, 10, -3 }, { 86346, 10, -4 }, { 91021, 10, -4 }, { 95006, 10, -4 }, { 69459, 10, -4 }, { 65474, 10, -4 }, { 8678, 10, -3 }, { 82794, 10, -4 }, { 737, 10, -2 }, { 77686, 10, -4 }, { 99681, 10, -4 }, { 103666, 10, -4 }, { 60799, 10, -4 }, { 56814, 10, -4 }, { 9544, 10, -3 }, { 91455, 10, -4 }, { 5672, 10, -3 }, { 6292, 10, -3 }, { 6912, 10, -3 }, { 92191, 10, -4 }, { 12025, 10, -3 }, { 92191, 10, -4 }, { 12025, 10, -3 }, { 109512, 10, -4 }, { 123541, 10, -4 }, { 137571, 10, -4 }, { 137571, 10, -4 }, { 132202, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 2825, 10, -3 }, { 3672, 10, -3 }, { 3445, 10, -3 }, { 0, 10, 0 } }, y { { 812, 10, -2 }, { 1212, 10, -2 }, { 1562, 10, -2 }, { 1562, 10, -2 }, { 86325, 10, -4 }, { 71325, 10, -4 }, { 462, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 312, 10, -2 }, { 612, 10, -2 }, { 212, 10, -2 }, { 662, 10, -2 }, { 162, 10, -2 }, { 762, 10, -2 }, { 62, 10, -2 }, { 912, 10, -2 }, { 962, 10, -2 }, { 962, 10, -2 }, { 1062, 10, -2 }, { 1062, 10, -2 }, { 1112, 10, -2 }, { 1262, 10, -2 }, { 1362, 10, -2 }, { 1212, 10, -2 }, { 1412, 10, -2 }, { 1262, 10, -2 }, { 1362, 10, -2 }, { 1512, 10, -2 }, { 86325, 10, -4 }, { 81325, 10, -4 }, { 81325, 10, -4 }, { 52026, 10, -4 }, { 45123, 10, -4 }, { 30374, 10, -4 }, { 37277, 10, -4 }, { 45374, 10, -4 }, { 52277, 10, -4 }, { 37026, 10, -4 }, { 30123, 10, -4 }, { 67026, 10, -4 }, { 60123, 10, -4 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 60374, 10, -4 }, { 67277, 10, -4 }, { 22026, 10, -4 }, { 15123, 10, -4 }, { 82026, 10, -4 }, { 75123, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 931, 10, -2 }, { 931, 10, -2 }, { 1093, 10, -2 }, { 1093, 10, -2 }, { 1393, 10, -2 }, { 115, 10, -1 }, { 1231, 10, -2 }, { 1393, 10, -2 }, { 1624, 10, -2 }, { 91075, 10, -4 }, { 91075, 10, -4 }, { 75956, 10, -4 }, { 78225, 10, -4 }, { 86695, 10, -4 }, { 83225, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 19, 20, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 18, 19, 20, 21, 22, 22, 24, 25, 26, 27, 28, 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 { 43, 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 6 }, { 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 14 }, { 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 '00000371F07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C04A09802320E80000600880220D208000208002420 000888010608C80C263284351A827920A4C01108B987CAC8B08E01000100000000000200020000 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-decoxyphenoxy)benzoic acid;propionic 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-decoxyphenoxy)benzoic acid;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 "3-(4-decoxyphenoxy)benzoic acid;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 "3-(4-decoxyphenoxy)benzoic acid;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 "3-(4-decoxyphenoxy)benzoic acid;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-decoxyphenoxy)benzoic acid;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/C23H30O4.C3H6O2/c1-2-3-4-5-6-7-8-9-17-26-20-13-15 -21(16-14-20)27-22-12-10-11-19(18-22)23(24)25;1-2-3(4)5/h10-16,18H,2-9,17H2,1H 3,(H,24,25);2H2,1H3,(H,4,5)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UBYBFPGJTHCOHW-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 "444.25118886" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H36O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCOC1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O.CCC(=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 "CCCCCCCCCCOC1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O.CCC(=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 { 931, 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 "444.25118886" } }, count { heavy-atom 32, 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 2, tautomers -1 } } }