PC-Compounds ::= { { id { id cid 56624317 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 6, 39, 7, 40, 21, 25, 57, 25, 7, 8, 26, 9, 27, 10, 28, 29, 12, 30, 31, 14, 32, 13, 14, 33, 34, 16, 35, 15, 36, 37, 38, 21, 41, 42, 17, 43, 20, 44, 45, 19, 22, 46, 47, 23, 48, 49, 22, 50, 24, 51, 25, 52, 53, 54, 55, 56 }, order { single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 9, below 27, parity any, type tetrahedral }, planar { left 10, ltop 8, lbottom 32, right 14, rtop 11, rbottom 38, parity any, type planar }, planar { left 12, ltop 9, lbottom 35, right 16, rtop 17, rbottom 43, parity any, type planar }, planar { left 20, ltop 17, lbottom 50, right 22, rtop 18, rbottom 51, 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, 57 }, conformers { { x { { 89282, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 193205, 10, -4 }, { 184545, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 158564, 10, -4 }, { 167224, 10, -4 }, { 141244, 10, -4 }, { 2866, 10, -3 }, { 149904, 10, -4 }, { 175885, 10, -4 }, { 2, 10, 0 }, { 184545, 10, -4 }, { 94651, 10, -4 }, { 92573, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 71962, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 115263, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 63301, 10, -4 }, { 83913, 10, -4 }, { 103312, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 123923, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 154579, 10, -4 }, { 162549, 10, -4 }, { 17121, 10, -3 }, { 163239, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 171899, 10, -4 }, { 17987, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 198574, 10, -4 } }, y { { -125, 10, -2 }, { 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 }, { 56, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 87, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 87, 10, -2 }, { -156, 10, -2 }, { 156, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -87, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -87, 10, -2 }, { 87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 2869, 10, -4 }, { -56, 10, -2 }, { -7869, 10, -4 }, { 6, 10, -2 } }, style { annotation { wavy, wavy, crossed, crossed, crossed }, aid1 { 6, 7, 10, 12, 20 }, aid2 { 1, 2, 14, 16, 22 } } } } } }, 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 { 451, 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 5 }, { 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 15 }, { 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 00000000000000000000001A00000800000814A080020208000002008800A0D208000000002000 0008080100000801101200010000400004C0000900038800000000000000000000000000000000 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 "11,12-dihydroxy-19-oxo-icosa-5,8,14-trienoic 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 "11,12-dihydroxy-19-oxoeicosa-5,8,14-trienoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "11,12-dihydroxy-19-oxoicosa-5,8,14-trienoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "11,12-dihydroxy-19-oxoicosa-5,8,14-trienoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "11,12-bis(oxidanyl)-19-oxidanylidene-icosa-5,8,14-trienoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "11,12-dihydroxy-19-keto-eicosa-5,8,14-trienoic 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/C20H32O5/c1-17(21)13-9-7-8-11-15-19(23)18(22)14-1 0-5-3-2-4-6-12-16-20(24)25/h2,4-5,8,10-11,18-19,22-23H,3,6-7,9,12-16H2,1H3,(H, 24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FFUYSEQPOBTWAT-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 { 23, 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 "352.22497412" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H32O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)CCCC=CCC(C(CC=CCC=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 "CC(=O)CCCC=CCC(C(CC=CCC=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 { 948, 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 "352.22497412" } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers -1 } } }