PC-Compounds ::= { { id { id cid 56847419 }, 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 }, 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, 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, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 5, 6, 16, 57, 26, 58, 26, 6, 7, 27, 8, 28, 9, 29, 30, 10, 31, 32, 33, 34, 35, 11, 36, 12, 37, 13, 38, 39, 14, 40, 15, 41, 20, 42, 43, 17, 21, 44, 18, 45, 46, 22, 47, 22, 23, 48, 49, 25, 51, 24, 50, 52, 26, 53, 54, 25, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 27, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 28, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 17, bottom 21, below 44, parity any, type tetrahedral }, planar { left 10, ltop 8, lbottom 36, right 11, rtop 12, rbottom 37, parity same, type planar }, planar { left 13, ltop 12, lbottom 40, right 14, rtop 15, rbottom 41, parity same, type planar }, planar { left 18, ltop 17, lbottom 47, right 22, rtop 19, rbottom 52, parity same, type planar }, planar { left 20, ltop 15, lbottom 51, right 25, rtop 24, rbottom 56, parity same, type planar }, planar { left 21, ltop 16, lbottom 50, right 24, rtop 55, rbottom 25, 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 }, conformers { { x { { 6501, 10, -3 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 7001, 10, -3 }, { 6001, 10, -3 }, { 78671, 10, -4 }, { 5135, 10, -3 }, { 87331, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 74394, 10, -4 }, { 55626, 10, -4 }, { 82656, 10, -4 }, { 74685, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 84231, 10, -4 }, { 927, 10, -2 }, { 90431, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 40135, 10, -4 }, { 3615, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 63301, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 85991, 10, -4 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 6001, 10, -3 }, { 2866, 10, -3 }, { 100021, 10, -4 }, { 105432, 10, -4 }, { 109417, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 7404, 10, -3 }, { 111972, 10, -4 } }, y { { -4743, 10, -3 }, { -377, 10, -3 }, { 4123, 10, -3 }, { 4123, 10, -3 }, { -3877, 10, -3 }, { -3877, 10, -3 }, { -3377, 10, -3 }, { -3377, 10, -3 }, { -3877, 10, -3 }, { -3877, 10, -3 }, { -3377, 10, -3 }, { -2377, 10, -3 }, { -1877, 10, -3 }, { -877, 10, -3 }, { -377, 10, -3 }, { 623, 10, -3 }, { 1123, 10, -3 }, { 623, 10, -3 }, { 2123, 10, -3 }, { 623, 10, -3 }, { 1123, 10, -3 }, { 1123, 10, -3 }, { 2623, 10, -3 }, { 623, 10, -3 }, { 1123, 10, -3 }, { 3623, 10, -3 }, { -43154, 10, -4 }, { -43154, 10, -4 }, { -2902, 10, -3 }, { -2902, 10, -3 }, { -2902, 10, -3 }, { -2902, 10, -3 }, { -44139, 10, -4 }, { -4187, 10, -3 }, { -334, 10, -2 }, { -4497, 10, -3 }, { -3687, 10, -3 }, { -24846, 10, -4 }, { -17944, 10, -4 }, { -2187, 10, -3 }, { -567, 10, -3 }, { -9596, 10, -4 }, { -2693, 10, -4 }, { 313, 10, -3 }, { 1598, 10, -3 }, { 1598, 10, -3 }, { 3, 10, -3 }, { 27056, 10, -4 }, { 20154, 10, -4 }, { 1743, 10, -3 }, { 933, 10, -3 }, { 813, 10, -3 }, { 20404, 10, -4 }, { 27307, 10, -4 }, { 3, 10, -3 }, { 1743, 10, -3 }, { -687, 10, -3 }, { 4743, 10, -3 } }, style { annotation { wavy, wavy, wavy }, aid1 { 5, 6, 16 }, aid2 { 7, 8, 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 528, 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 2 }, { 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 '00000371F07838000000000000000000000012000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 0008080100000808141200010002500004C0000890030000000000000000000000000000000000 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 "(4Z,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-hydroxy-octa deca-4,8,10,13,16-pentaenoic 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 "(4Z,8E,10Z,13Z,16Z)-18-(3-ethyl-2-oxiranyl)-7-hydroxyoctad eca-4,8,10,13,16-pentaenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z,8E,10Z,13Z,16Z)-18- (3-ethyloxiran-2-yl)-7-hydroxyoctadeca-4,8,10,13,16-pentaenoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-hydroxyoctad eca-4,8,10,13,16-pentaenoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-oxidanyl-oct adeca-4,8,10,13,16-pentaenoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-hydroxy-octa deca-4,8,10,13,16-pentaenoic 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/C22H32O4/c1-2-20-21(26-20)17-13-9-7-5-3-4-6-8-11- 15-19(23)16-12-10-14-18-22(24)25/h3,5-6,8-13,15,19-21,23H,2,4,7,14,16-18H2,1H3 ,(H,24,25)/b5-3-,8-6-,12-10-,13-9-,15-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HLRMDTFBWRPVNS-LFQVYLJFSA-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 "360.23005950" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H32O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1C(O1)CC=CCC=CCC=CC=CC(CC=CCCC(=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 "CCC1C(O1)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCC(=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 { 701, 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 "360.23005950" } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }