PC-Compounds ::= { { id { id cid 11573947 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 8, 45, 10, 46, 11, 47, 25, 59, 25, 7, 8, 26, 27, 9, 28, 29, 13, 30, 12, 31, 32, 11, 14, 33, 15, 34, 16, 35, 36, 14, 37, 38, 17, 39, 40, 41, 42, 43, 18, 44, 19, 48, 22, 49, 50, 21, 23, 51, 52, 24, 53, 54, 23, 55, 56, 25, 57, 58 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 14, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 15, below 34, parity clockwise, type tetrahedral }, planar { left 13, ltop 8, lbottom 37, right 14, rtop 38, rbottom 10, parity opposite, type planar }, planar { left 17, ltop 15, lbottom 44, right 18, rtop 19, rbottom 48, parity same, type planar }, planar { left 22, ltop 19, lbottom 55, right 23, rtop 20, rbottom 56, parity same, 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, 59 }, conformers { { x { { 63301, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 68671, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 94651, 10, -4 }, { 92573, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 115263, 10, -4 }, { 57932, 10, -4 }, { 83913, 10, -4 }, { 103312, 10, -4 }, { 129292, 10, -4 }, { 117817, 10, -4 }, { 121803, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 126044, 10, -4 }, { 130029, 10, -4 }, { 137953, 10, -4 }, { 137953, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 106603, 10, -4 } }, y { { 3905, 10, -3 }, { 1405, 10, -3 }, { 3905, 10, -3 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { 2405, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 2405, 10, -3 }, { 2405, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 2405, 10, -3 }, { 2905, 10, -3 }, { 2405, 10, -3 }, { 2405, 10, -3 }, { 2905, 10, -3 }, { 2405, 10, -3 }, { 1405, 10, -3 }, { -595, 10, -3 }, { -1595, 10, -3 }, { 905, 10, -3 }, { -95, 10, -3 }, { -2095, 10, -3 }, { -3095, 10, -3 }, { 193, 10, -2 }, { 193, 10, -2 }, { 338, 10, -2 }, { 338, 10, -2 }, { 3215, 10, -3 }, { 193, 10, -2 }, { 193, 10, -2 }, { 2095, 10, -3 }, { 3215, 10, -3 }, { 338, 10, -2 }, { 338, 10, -2 }, { 1785, 10, -3 }, { 3525, 10, -3 }, { 193, 10, -2 }, { 193, 10, -2 }, { 29419, 10, -4 }, { 2095, 10, -3 }, { 18681, 10, -4 }, { 3525, 10, -3 }, { 4215, 10, -3 }, { 1095, 10, -3 }, { 4215, 10, -3 }, { 2715, 10, -3 }, { 15127, 10, -4 }, { 8224, 10, -4 }, { -124, 10, -4 }, { -7027, 10, -4 }, { -21776, 10, -4 }, { -14873, 10, -4 }, { 1215, 10, -3 }, { -405, 10, -3 }, { -15124, 10, -4 }, { -22027, 10, -4 }, { -4215, 10, -3 } }, style { annotation { wedge-down, wedge-up, wedge-down }, aid1 { 8, 10, 11 }, aid2 { 1, 2, 3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 414, 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 4 }, { 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 00000000000000000000001A00000800000814A08002020800000200880020D208000000002000 0008080100000801141200010000500004C00009100388C0000000000000000000000000000000 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 "(5Z,8Z,11R,12S,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-tr ienoic 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 "(5Z,8Z,11R,12S,13E,15S)-11,12,15-trihydroxyeicosa-5,8,13-t rienoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z,8Z,11R,12S,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-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 "(5Z,8Z,11R,12S,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-tr ienoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z,8Z,11R,12S,13E,15S)-11,12,15-tris(oxidanyl)icosa-5,8,1 3-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 "(5Z,8Z,11R,12S,13E,15S)-11,12,15-trihydroxyeicosa-5,8,13-t rienoic 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/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-1 0-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24, 25)/b6-4-,10-7-,16-15+/t17-,18+,19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PRMWQIVYOYCJQC-BUWRLEMKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.24062418" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H34O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC(C=CC(C(CC=CCC=CCCCC(=O)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 "CCCCC[C@@H](/C=C/[C@@H]([C@@H](C/C=C\C/C=C\CCCC(=O)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 { 98, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.24062418" } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }