PC-Compounds ::= { { id { id cid 70488358 }, 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 { na, 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, 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, h, h }, radical { { aid 1, type doublet } } }, bonds { aid1 { 2, 2, 3, 4, 4, 5, 5, 5, 5, 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, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28 }, aid2 { 19, 21, 27, 28, 68, 6, 7, 29, 30, 8, 31, 32, 9, 33, 34, 10, 35, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 14, 43, 44, 15, 45, 46, 16, 47, 48, 17, 49, 50, 18, 51, 52, 19, 53, 54, 20, 55, 56, 57, 58, 59, 60, 61, 22, 23, 24, 62, 25, 63, 26, 64, 26, 65, 27, 28, 66, 67 }, order { 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, 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, 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 { { 110248, 10, -4 }, { 75482, 10, -4 }, { 66822, 10, -4 }, { 84142, 10, -4 }, { 40841, 10, -4 }, { 32181, 10, -4 }, { 40841, 10, -4 }, { 32181, 10, -4 }, { 49501, 10, -4 }, { 23521, 10, -4 }, { 49501, 10, -4 }, { 23521, 10, -4 }, { 58162, 10, -4 }, { 1486, 10, -3 }, { 58162, 10, -4 }, { 1486, 10, -3 }, { 66822, 10, -4 }, { 62, 10, -2 }, { 66822, 10, -4 }, { 62, 10, -2 }, { 75482, 10, -4 }, { 66822, 10, -4 }, { 84142, 10, -4 }, { 66822, 10, -4 }, { 84142, 10, -4 }, { 75482, 10, -4 }, { 75482, 10, -4 }, { 84142, 10, -4 }, { 42962, 10, -4 }, { 46947, 10, -4 }, { 3006, 10, -3 }, { 26075, 10, -4 }, { 3872, 10, -3 }, { 34735, 10, -4 }, { 34301, 10, -4 }, { 38287, 10, -4 }, { 51622, 10, -4 }, { 55607, 10, -4 }, { 214, 10, -2 }, { 17415, 10, -4 }, { 47381, 10, -4 }, { 43396, 10, -4 }, { 25641, 10, -4 }, { 29626, 10, -4 }, { 60282, 10, -4 }, { 64267, 10, -4 }, { 1274, 10, -3 }, { 8754, 10, -4 }, { 56041, 10, -4 }, { 52056, 10, -4 }, { 16981, 10, -4 }, { 20966, 10, -4 }, { 68942, 10, -4 }, { 72928, 10, -4 }, { 4079, 10, -4 }, { 94, 10, -4 }, { 64701, 10, -4 }, { 60716, 10, -4 }, { 0, 10, 0 }, { 62, 10, -2 }, { 124, 10, -2 }, { 61452, 10, -4 }, { 89512, 10, -4 }, { 61452, 10, -4 }, { 89512, 10, -4 }, { 86263, 10, -4 }, { 90248, 10, -4 }, { 89512, 10, -4 } }, y { { 8965, 10, -3 }, { 1262, 10, -2 }, { 1712, 10, -2 }, { 1812, 10, -2 }, { 662, 10, -2 }, { 612, 10, -2 }, { 762, 10, -2 }, { 512, 10, -2 }, { 812, 10, -2 }, { 462, 10, -2 }, { 912, 10, -2 }, { 362, 10, -2 }, { 962, 10, -2 }, { 312, 10, -2 }, { 1062, 10, -2 }, { 212, 10, -2 }, { 1112, 10, -2 }, { 162, 10, -2 }, { 1212, 10, -2 }, { 62, 10, -2 }, { 1362, 10, -2 }, { 1412, 10, -2 }, { 1412, 10, -2 }, { 1512, 10, -2 }, { 1512, 10, -2 }, { 1562, 10, -2 }, { 1662, 10, -2 }, { 1712, 10, -2 }, { 60374, 10, -4 }, { 67277, 10, -4 }, { 67026, 10, -4 }, { 60123, 10, -4 }, { 82026, 10, -4 }, { 75123, 10, -4 }, { 45374, 10, -4 }, { 52277, 10, -4 }, { 75374, 10, -4 }, { 82277, 10, -4 }, { 52026, 10, -4 }, { 45123, 10, -4 }, { 97026, 10, -4 }, { 90123, 10, -4 }, { 30374, 10, -4 }, { 37277, 10, -4 }, { 90374, 10, -4 }, { 97277, 10, -4 }, { 37026, 10, -4 }, { 30123, 10, -4 }, { 112026, 10, -4 }, { 105123, 10, -4 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 105374, 10, -4 }, { 112277, 10, -4 }, { 22026, 10, -4 }, { 15123, 10, -4 }, { 127026, 10, -4 }, { 120123, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 1381, 10, -2 }, { 1381, 10, -2 }, { 1543, 10, -2 }, { 1543, 10, -2 }, { 165374, 10, -4 }, { 172277, 10, -4 }, { 1843, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 22, 23, 24, 25 }, aid2 { 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 335, 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 3 }, { 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371F07830200000000000000000000000000000000000003000 00000000000000010000001A00000800000C04A098023206800006008802A05200020208002420 000888014608C80C363284351A827920A4C01108A98788CCA0CE20000000000000004000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H40O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15- 20-27-23-18-16-22(17-19-23)24(26)21-25;/h16-19,25H,2-15,20-21H2,1H3;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YTQIFJFWCQCJJA-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 "399.28751442" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H40NaO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)CO.[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)CO.[Na]" }, { 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 { 465, 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 "399.28751442" } }, count { heavy-atom 28, 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 } } }