PC-Compounds ::= { { id { id cid 53738947 }, 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, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 6, 54, 7, 55, 12, 58, 25, 59, 25, 7, 8, 26, 14, 27, 17, 28, 29, 10, 11, 30, 31, 15, 32, 33, 18, 34, 35, 13, 16, 36, 19, 37, 38, 16, 39, 23, 40, 41, 42, 21, 43, 19, 44, 45, 21, 22, 46, 47, 48, 24, 49, 50, 51, 52, 53, 25, 56, 57 }, 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, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, 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 14, below 27, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 13, bottom 16, below 36, parity any, type tetrahedral }, planar { left 14, ltop 7, lbottom 39, right 16, rtop 12, rbottom 42, parity any, type planar }, planar { left 17, ltop 8, lbottom 43, right 21, rtop 20, rbottom 48, parity any, type planar }, planar { left 18, ltop 11, lbottom 44, right 19, rtop 13, rbottom 45, 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, 58, 59 }, conformers { { x { { 123923, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 193205, 10, -4 }, { 184545, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 141244, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 167224, 10, -4 }, { 2, 10, 0 }, { 175885, 10, -4 }, { 184545, 10, -4 }, { 118554, 10, -4 }, { 120632, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 94651, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 106603, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 97942, 10, -4 }, { 141244, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 149904, 10, -4 }, { 163239, 10, -4 }, { 17121, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 129292, 10, -4 }, { 109893, 10, -4 }, { 17987, 10, -3 }, { 171899, 10, -4 }, { 83913, 10, -4 }, { 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 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 56, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -87, 10, -2 }, { 87, 10, -2 }, { -87, 10, -2 }, { 87, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7869, 10, -4 }, { 56, 10, -2 }, { -2869, 10, -4 }, { 156, 10, -2 }, { -156, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 156, 10, -2 }, { -6, 10, -2 } }, style { annotation { wavy, wavy, wavy, crossed, crossed, crossed }, aid1 { 6, 7, 12, 14, 17, 18 }, aid2 { 1, 2, 3, 16, 21, 19 } } } } } }, 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 { 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 0008080100000801141200010000500004C0000910038800000000000000000000000000000000 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 "8,9,12-trihydroxyicosa-5,10,14-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 "8,9,12-trihydroxyeicosa-5,10,14-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 "8,9,12-trihydroxyicosa-5,10,14-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 "8,9,12-trihydroxyicosa-5,10,14-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 "8,9,12-tris(oxidanyl)icosa-5,10,14-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 "8,9,12-trihydroxyeicosa-5,10,14-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/C20H34O5/c1-2-3-4-5-6-9-12-17(21)15-16-19(23)18(2 2)13-10-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(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 "CTERNDJLXAUIKY-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 { 31, 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 "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=CCC(C=CC(C(CC=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 "CCCCCC=CCC(C=CC(C(CC=CCCCC(=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 0, atom-chiral-undef 3, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers -1 } } }