PC-Compounds ::= { { id { id cid 53848655 }, 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 }, element { 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 47, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 10, 28, 29, 13, 30, 31, 9, 11, 32, 33, 12, 34, 35, 12, 36, 14, 37, 38, 39, 40, 41, 17, 42, 16, 18, 43, 44, 19, 45, 46, 20, 50, 23, 48, 49, 21, 51, 22, 52, 22, 53, 54 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 14, below 37, parity clockwise, type tetrahedral }, planar { left 10, ltop 6, lbottom 36, right 12, rtop 9, rbottom 38, parity any, type planar }, planar { left 14, ltop 11, lbottom 42, right 17, rtop 20, rbottom 50, parity any, type planar }, planar { left 19, ltop 16, lbottom 51, right 21, rtop 22, rbottom 53, parity any, type planar }, planar { left 20, ltop 17, lbottom 52, right 22, rtop 21, rbottom 54, 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 }, conformers { { x { { 97942, 10, -4 }, { 193205, 10, -4 }, { 184545, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 167224, 10, -4 }, { 158564, 10, -4 }, { 115263, 10, -4 }, { 175885, 10, -4 }, { 149904, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 184545, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 63301, 10, -4 }, { 92573, 10, -4 }, { 71962, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 106603, 10, -4 }, { 163239, 10, -4 }, { 17121, 10, -3 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 92573, 10, -4 }, { 17987, 10, -3 }, { 171899, 10, -4 }, { 115263, 10, -4 }, { 149904, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 198574, 10, -4 } }, y { { -595, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -699, 10, -4 }, { -699, 10, -4 }, { 138, 10, -2 }, { 138, 10, -2 }, { 138, 10, -2 }, { 138, 10, -2 }, { -699, 10, -4 }, { -699, 10, -4 }, { 138, 10, -2 }, { 138, 10, -2 }, { -699, 10, -4 }, { -699, 10, -4 }, { -215, 10, -3 }, { 95, 10, -3 }, { 1525, 10, -3 }, { 14419, 10, -4 }, { 1215, 10, -3 }, { 3681, 10, -4 }, { 1525, 10, -3 }, { -699, 10, -4 }, { -699, 10, -4 }, { 138, 10, -2 }, { 138, 10, -2 }, { -905, 10, -3 }, { 138, 10, -2 }, { 138, 10, -2 }, { -215, 10, -3 }, { -215, 10, -3 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { -215, 10, -3 }, { 595, 10, -3 } }, style { annotation { crossed, wedge-up, crossed, crossed, crossed }, aid1 { 10, 11, 14, 19, 20 }, aid2 { 12, 1, 17, 21, 22 } } } } } }, 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 { 392, 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 3 }, { 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 '00000371F07830000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000200880020D208000000002000 000808010000080814120001000050000480000890038800000000000000000000000000000000 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 "(11S)-11-hydroxyicosa-5,7,9,14-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 "(11S)-11-hydroxyeicosa-5,7,9,14-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 "(11S)-11-hydroxyicosa-5,7,9,14-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 "(11S)-11-hydroxyicosa-5,7,9,14-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 "(11S)-11-oxidanylicosa-5,7,9,14-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 "(11S)-11-hydroxyeicosa-5,7,9,14-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/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6 -9-12-15-18-20(22)23/h6-11,14,17,19,21H,2-5,12-13,15-16,18H2,1H3,(H,22,23)/t19 -/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GOERIQVFVRGONS-IBGZPJMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 52, 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 "320.23514488" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H32O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC=CCCC(C=CC=CC=CCCCC(=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=CCC[C@@H](C=CC=CC=CCCCC(=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 { 575, 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 "320.23514488" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers -1 } } }