PC-Compounds ::= { { id { id cid 92070 }, 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 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 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, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 14, 24, 15, 25, 22, 63, 24, 25, 8, 10, 14, 26, 9, 11, 15, 27, 12, 28, 29, 13, 30, 31, 18, 32, 33, 19, 34, 35, 16, 36, 37, 17, 38, 39, 40, 41, 42, 43, 20, 44, 45, 21, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 23, 24, 60, 25, 61, 62 }, order { single, single, 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, single, single, single, single } }, stereo { tetrahedral { center 6, above 8, top 10, bottom 14, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 9, top 11, bottom 15, below 27, parity any, type tetrahedral }, tetrahedral { center 22, above 3, top 23, bottom 24, 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 }, conformers { { x { { 115263, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 141244, 10, -4 }, { 45981, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 149904, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 158564, 10, -4 }, { 2866, 10, -3 }, { 141244, 10, -4 }, { 45981, 10, -4 }, { 167224, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 137953, 10, -4 }, { 54641, 10, -4 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 126477, 10, -4 }, { 130463, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 138144, 10, -4 }, { 146613, 10, -4 }, { 144344, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 164124, 10, -4 }, { 172594, 10, -4 }, { 170324, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 92573, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 92573, 10, -4 } }, y { { -25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -56, 10, -2 }, { -37, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -22869, 10, -4 }, { -206, 10, -2 }, { -12131, 10, -4 }, { 22869, 10, -4 }, { 206, 10, -2 }, { 12131, 10, -4 }, { -7869, 10, -4 }, { -56, 10, -2 }, { 2869, 10, -4 }, { 7869, 10, -4 }, { 56, 10, -2 }, { -2869, 10, -4 }, { -56, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -156, 10, -2 } }, style { annotation { wavy, wavy, wavy }, aid1 { 6, 7, 22 }, aid2 { 10, 11, 3 } } } } } }, 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 { 356, 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 5 }, { 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 1 }, { 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 17 }, { 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 00000000000000000000001A00000800000D14A080020208000006000800009008020000000000 00000001400000011016000000024000052000030001C3C0000E00000000000000000000000000 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 "bis(2-ethylhexyl) 2-hydroxybutanedioate" }, { 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 "2-hydroxybutanedioic acid bis(2-ethylhexyl) 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 "bis(2-ethylhexyl) 2-hydroxybutanedioate" }, { 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 "bis(2-ethylhexyl) 2-hydroxybutanedioate" }, { 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 "bis(2-ethylhexyl) 2-oxidanylbutanedioate" }, { 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 "2-hydroxysuccinic acid bis(2-ethylhexyl) 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/C20H38O5/c1-5-9-11-16(7-3)14-24-19(22)13-18(21)20 (23)25-15-17(8-4)12-10-6-2/h16-18,21H,5-15H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZDVFAKWEMOAQQR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 56, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.27192431" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H38O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 728, 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 "358.27192431" } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }