PC-Compounds ::= { { id { id cid 6433353 }, 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 }, element { o, o, o, o, 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, 4, 5, 5, 5, 5, 6, 6, 6, 6, 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, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24 }, aid2 { 17, 21, 18, 22, 21, 22, 7, 9, 25, 26, 8, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 18, 43, 44, 19, 45, 46, 20, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 23, 24, 24, 59, 60 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 23, ltop 21, lbottom 59, right 24, rtop 22, rbottom 60, parity same, 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 }, conformers { { x { { 89282, 10, -4 }, { 123923, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 141244, 10, -4 }, { 45981, 10, -4 }, { 141244, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 149904, 10, -4 }, { 71962, 10, -4 }, { 132583, 10, -4 }, { 2866, 10, -3 }, { 149904, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 2, 10, 0 }, { 158564, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 147349, 10, -4 }, { 143364, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 135138, 10, -4 }, { 139123, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 126477, 10, -4 }, { 130463, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 15601, 10, -3 }, { 152024, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 138689, 10, -4 }, { 134704, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 143798, 10, -4 }, { 147783, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 117817, 10, -4 }, { 121803, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 155464, 10, -4 }, { 163933, 10, -4 }, { 161664, 10, -4 }, { 106603, 10, -4 }, { 120632, 10, -4 } }, y { { 369, 10, -2 }, { 169, 10, -2 }, { 219, 10, -2 }, { 169, 10, -2 }, { 369, 10, -2 }, { -131, 10, -2 }, { 319, 10, -2 }, { -231, 10, -2 }, { 319, 10, -2 }, { -81, 10, -2 }, { 369, 10, -2 }, { -281, 10, -2 }, { 369, 10, -2 }, { 19, 10, -2 }, { 319, 10, -2 }, { -381, 10, -2 }, { 319, 10, -2 }, { 69, 10, -2 }, { 369, 10, -2 }, { -431, 10, -2 }, { 319, 10, -2 }, { 219, 10, -2 }, { 369, 10, -2 }, { 319, 10, -2 }, { 4165, 10, -3 }, { 4165, 10, -3 }, { -14177, 10, -4 }, { -7274, 10, -4 }, { 27151, 10, -4 }, { 27151, 10, -4 }, { -22023, 10, -4 }, { -28926, 10, -4 }, { 27151, 10, -4 }, { 27151, 10, -4 }, { -7023, 10, -4 }, { -13926, 10, -4 }, { 4165, 10, -3 }, { 4165, 10, -3 }, { -29177, 10, -4 }, { -22274, 10, -4 }, { 4165, 10, -3 }, { 4165, 10, -3 }, { 823, 10, -4 }, { 7726, 10, -4 }, { 27151, 10, -4 }, { 27151, 10, -4 }, { -37023, 10, -4 }, { -43926, 10, -4 }, { 27151, 10, -4 }, { 27151, 10, -4 }, { 7977, 10, -4 }, { 1074, 10, -4 }, { 42269, 10, -4 }, { 4, 10, 0 }, { 31531, 10, -4 }, { -48469, 10, -4 }, { -462, 10, -2 }, { -37731, 10, -4 }, { 431, 10, -2 }, { 35, 10, -1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 305, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 18 }, { 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 "2021.10.14" }, value binary '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000000000800A08002020800000400880020D208000000000000 0008080000004000040200200002100004000000218180C0A00000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "dioctyl (Z)-but-2-enedioate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-2-butenedioic acid dioctyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "dioctyl (Z)-but-2-enedioate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "dioctyl (Z)-but-2-enedioate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "dioctyl (Z)-but-2-enedioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-but-2-enedioic acid dioctyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22 )24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TVWTZAGVNBPXHU-NXVVXOECSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.26135963" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H36O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 526, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.26135963" } }, count { heavy-atom 24, 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 } } }