PC-Compounds ::= { { id { id cid 53427317 }, 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 }, 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, 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, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 10, 44, 24, 56, 24, 6, 7, 25, 8, 26, 11, 27, 28, 9, 29, 10, 30, 12, 31, 15, 32, 13, 33, 34, 14, 35, 36, 16, 37, 38, 17, 39, 18, 40, 41, 19, 42, 43, 45, 46, 47, 21, 48, 21, 22, 49, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 12, below 31, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 29, right 9, rtop 10, rbottom 30, parity any, type planar }, planar { left 11, ltop 7, lbottom 32, right 15, rtop 17, rbottom 39, parity any, type planar }, planar { left 19, ltop 17, lbottom 48, right 21, rtop 20, 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 }, conformers { { x { { 94282, 10, -4 }, { 63301, 10, -4 }, { 194545, 10, -4 }, { 185885, 10, -4 }, { 99282, 10, -4 }, { 89282, 10, -4 }, { 107942, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 116603, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 125263, 10, -4 }, { 2866, 10, -3 }, { 133923, 10, -4 }, { 2, 10, 0 }, { 142583, 10, -4 }, { 159904, 10, -4 }, { 151244, 10, -4 }, { 168564, 10, -4 }, { 177224, 10, -4 }, { 185885, 10, -4 }, { 103666, 10, -4 }, { 84898, 10, -4 }, { 111928, 10, -4 }, { 103957, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 68671, 10, -4 }, { 116603, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 125263, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 129938, 10, -4 }, { 137908, 10, -4 }, { 57932, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 142583, 10, -4 }, { 163889, 10, -4 }, { 155919, 10, -4 }, { 151244, 10, -4 }, { 164579, 10, -4 }, { 172549, 10, -4 }, { 18121, 10, -3 }, { 173239, 10, -4 }, { 199914, 10, -4 } }, y { { -1271, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { -1405, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -8434, 10, -4 }, { -8434, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 715, 10, -3 }, { -1025, 10, -3 }, { 405, 10, -3 }, { -1025, 10, -3 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 715, 10, -3 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 1405, 10, -3 }, { 1319, 10, -4 }, { -715, 10, -3 }, { -9419, 10, -4 }, { 715, 10, -3 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -1025, 10, -3 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -215, 10, -3 } }, style { annotation { wavy, wavy, crossed, wavy, crossed, crossed }, aid1 { 5, 6, 8, 10, 11, 19 }, aid2 { 7, 8, 9, 2, 15, 21 } } } } } }, 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 { 425, 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 0008080100000800141200210002500004C00008300388C0000000000000000000000000000000 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 "10-[3-(3-hydroxyoct-1-enyl)oxiran-2-yl]deca-5,8-dienoic 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 "10-[3-(3-hydroxyoct-1-enyl)-2-oxiranyl]deca-5,8-dienoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[3-(3-hydroxyoct-1-enyl)oxiran-2-yl]deca-5,8-dienoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[3-(3-hydroxyoct-1-enyl)oxiran-2-yl]deca-5,8-dienoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[3-(3-oxidanyloct-1-enyl)oxiran-2-yl]deca-5,8-dienoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[3-(3-hydroxyoct-1-enyl)oxiran-2-yl]deca-5,8-dienoic 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/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-1 0-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GELFSVXLSDZDHE-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 { 4, 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 "336.23005950" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H32O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC(C=CC1C(O1)CC=CCC=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(C=CC1C(O1)CC=CCC=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 { 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 "336.23005950" } }, count { heavy-atom 24, 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 } } }