PC-Compounds ::= { { id { id cid 53774458 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 5, 50, 7, 51, 24, 56, 24, 6, 7, 25, 13, 26, 27, 16, 28, 9, 10, 29, 30, 11, 31, 32, 18, 33, 34, 19, 35, 36, 14, 15, 37, 38, 15, 39, 17, 40, 41, 42, 20, 43, 24, 44, 45, 46, 47, 48, 21, 49, 22, 52, 23, 53, 23, 54, 55 }, order { single, single, single, single, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 5, bottom 16, below 28, parity any, type tetrahedral }, planar { left 13, ltop 6, lbottom 39, right 15, rtop 12, rbottom 42, parity any, type planar }, planar { left 16, ltop 7, lbottom 43, right 20, rtop 22, rbottom 52, parity any, type planar }, planar { left 19, ltop 11, lbottom 49, right 21, rtop 23, rbottom 53, parity any, type planar }, planar { left 22, ltop 20, lbottom 54, right 23, rtop 21, rbottom 55, parity any, 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 }, conformers { { x { { 94651, 10, -4 }, { 103312, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 181254, 10, -4 }, { 172594, 10, -4 }, { 189914, 10, -4 }, { 163933, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 4269, 10, -3 }, { 198574, 10, -4 }, { 155273, 10, -4 }, { 120632, 10, -4 }, { 146613, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 3403, 10, -3 }, { 100021, 10, -4 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 108681, 10, -4 }, { 177269, 10, -4 }, { 185239, 10, -4 }, { 176579, 10, -4 }, { 168608, 10, -4 }, { 193899, 10, -4 }, { 185929, 10, -4 }, { 159948, 10, -4 }, { 167919, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 77331, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 195474, 10, -4 }, { 203944, 10, -4 }, { 201674, 10, -4 }, { 155273, 10, -4 }, { 89282, 10, -4 }, { 108681, 10, -4 }, { 120632, 10, -4 }, { 146613, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 2, 10, 0 } }, y { { -125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -56, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 56, 10, -2 }, { -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 }, { -87, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 87, 10, -2 }, { -87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7869, 10, -4 }, { -56, 10, -2 }, { 2869, 10, -4 }, { 87, 10, -2 }, { -156, 10, -2 }, { 156, 10, -2 }, { 87, 10, -2 }, { -87, 10, -2 }, { -87, 10, -2 }, { 87, 10, -2 }, { 6, 10, -2 } }, style { annotation { wavy, wavy, crossed, crossed, crossed, crossed }, aid1 { 5, 7, 13, 16, 19, 22 }, aid2 { 1, 2, 15, 20, 21, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 421, 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 4 }, { 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 3 }, { 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 '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000200880020D208000000002000 0008080100000809141200010000500004C0000990038800000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8,9-dihydroxyicosa-5,10,12,14-tetraenoic 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 "8,9-dihydroxyeicosa-5,10,12,14-tetraenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8,9-dihydroxyicosa-5,10,12,14-tetraenoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8,9-dihydroxyicosa-5,10,12,14-tetraenoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8,9-bis(oxidanyl)icosa-5,10,12,14-tetraenoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8,9-dihydroxyeicosa-5,10,12,14-tetraenoic 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/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16- 13-10-11-14-17-20(23)24/h6-10,12-13,15,18-19,21-22H,2-5,11,14,16-17H2,1H3,(H,2 3,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DQXRNHUNJKCWSD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 43, 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 "336.23005950" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H32O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC=CC=CC=CC(C(CC=CCCCC(=O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC=CC=CC=CC(C(CC=CCCCC(=O)O)O)O" }, { 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 { 778, 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 "336.23005950" } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers -1 } } }