PC-Compounds ::= { { id { id cid 70605625 }, 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 }, element { 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, 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, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 31, 33, 33, 33 }, aid2 { 12, 14, 13, 15, 18, 28, 30, 33, 30, 32, 65, 32, 9, 16, 34, 35, 14, 19, 12, 13, 36, 37, 15, 17, 18, 38, 39, 40, 41, 21, 20, 22, 42, 43, 24, 44, 45, 23, 26, 46, 25, 47, 27, 48, 50, 51, 52, 25, 49, 53, 54, 55, 56, 27, 57, 58, 29, 30, 31, 32, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 28, ltop 3, lbottom 30, right 29, rtop 32, rbottom 31, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 40611, 10, -4 }, { 89282, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 60201, 10, -4 }, { 57932, 10, -4 }, { 66401, 10, -4 }, { 103312, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 }, { 120823, 10, -4 }, { 129292, 10, -4 }, { 127023, 10, -4 }, { 83913, 10, -4 } }, y { { -3155, 10, -3 }, { -155, 10, -3 }, { 2845, 10, -3 }, { 3345, 10, -3 }, { 1845, 10, -3 }, { 5845, 10, -3 }, { 4345, 10, -3 }, { -4155, 10, -3 }, { -4655, 10, -3 }, { -1655, 10, -3 }, { 1345, 10, -3 }, { -2655, 10, -3 }, { -1155, 10, -3 }, { -4155, 10, -3 }, { 345, 10, -3 }, { -4655, 10, -3 }, { 1845, 10, -3 }, { 1845, 10, -3 }, { -5655, 10, -3 }, { -155, 10, -3 }, { -4655, 10, -3 }, { -4155, 10, -3 }, { 1345, 10, -3 }, { 1345, 10, -3 }, { 345, 10, -3 }, { -6155, 10, -3 }, { -5655, 10, -3 }, { 3345, 10, -3 }, { 4345, 10, -3 }, { 2845, 10, -3 }, { 4845, 10, -3 }, { 4845, 10, -3 }, { 2845, 10, -3 }, { -368, 10, -2 }, { -368, 10, -2 }, { -10724, 10, -4 }, { -17627, 10, -4 }, { -32376, 10, -4 }, { -25473, 10, -4 }, { -17376, 10, -4 }, { -10473, 10, -4 }, { -513, 10, -2 }, { -513, 10, -2 }, { 232, 10, -2 }, { 232, 10, -2 }, { -5965, 10, -3 }, { -775, 10, -3 }, { -4345, 10, -3 }, { 1655, 10, -3 }, { -36181, 10, -4 }, { -3845, 10, -3 }, { -46919, 10, -4 }, { 18819, 10, -4 }, { 1035, 10, -3 }, { 8081, 10, -4 }, { 35, 10, -3 }, { -6775, 10, -3 }, { -5965, 10, -3 }, { 43081, 10, -4 }, { 5155, 10, -3 }, { 53819, 10, -4 }, { 23081, 10, -4 }, { 2535, 10, -3 }, { 33819, 10, -4 }, { 6155, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 11, 14, 15, 18, 19, 20, 21, 23, 26 }, aid2 { 14, 19, 15, 18, 21, 20, 23, 26, 25, 27, 25, 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 { 645, 10, 0 } }, { 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 7 }, { 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 1 }, { 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 14 }, { 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 '00000371F07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C04A09802320E80000600880220D208020208002020 000888014608C80D272284311E827820A5C0150AB90780E0AC0E00000008000800000000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-4-me thoxy-2-methyl-4-oxo-but-2-enoic 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 "(Z)-3-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-4-me thoxy-2-methyl-4-oxo-2-butenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenox y]-4-methoxy-2-methyl-4-oxobut-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-4-me thoxy-2-methyl-4-oxobut-2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-4-me thoxy-2-methyl-4-oxidanylidene-but-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-4-ke to-4-methoxy-2-methyl-but-2-enoic 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/C26H32O7/c1-5-11-19-12-7-8-13-21(19)31-16-10-17-3 2-22-14-9-15-23(20(22)6-2)33-24(26(29)30-4)18(3)25(27)28/h7-9,12-15H,5-6,10-11 ,16-17H2,1-4H3,(H,27,28)/b24-18-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SYCTZNRXOOGUDY-MOHJPFBDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 61, 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 "456.21480336" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H32O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1=CC=CC=C1OCCCOC2=C(C(=CC=C2)OC(=C(C)C(=O)O)C(=O)OC)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1=CC=CC=C1OCCCOC2=C(C(=CC=C2)O/C(=C(/C)\C(=O)O)/C(=O)O C)CC" }, { 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 { 913, 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 "456.21480336" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }