PC-Compounds ::= { { id { id cid 57369890 }, 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 }, isotope { { aid 32, value 2 }, { aid 35, value 2 }, { aid 36, value 2 }, { aid 44, value 2 }, { aid 47, value 2 }, { aid 50, value 2 }, { aid 53, value 2 }, { aid 54, value 2 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 52, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 29, 12, 30, 31, 10, 32, 10, 11, 33, 34, 35, 15, 36, 37, 38, 39, 14, 16, 40, 41, 17, 42, 43, 20, 44, 23, 45, 46, 19, 47, 19, 21, 48, 49, 50, 22, 51, 22, 53, 54 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 9, bottom 15, below 36, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 32, right 10, rtop 9, rbottom 35, parity any, type planar }, planar { left 15, ltop 11, lbottom 44, right 20, rtop 22, rbottom 51, parity any, type planar }, planar { left 17, ltop 14, lbottom 47, right 19, rtop 18, rbottom 50, parity any, type planar }, planar { left 21, ltop 18, lbottom 53, right 22, rtop 20, 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 { { 49641, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 141244, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 149904, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 31951, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 5135, 10, -3 }, { 56246, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 63301, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 115263, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 43441, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 163933, 10, -4 } }, y { { 3116, 10, -3 }, { 225, 10, -2 }, { 375, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { -28326, 10, -4 }, { -21423, 10, -4 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { -21674, 10, -4 }, { -28577, 10, -4 }, { 56, 10, -2 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { 44, 10, -2 }, { 28489, 10, -4 }, { -375, 10, -2 }, { -437, 10, -2 }, { -375, 10, -2 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { 337, 10, -2 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { 337, 10, -2 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 163, 10, -2 }, { 163, 10, -2 }, { 3116, 10, -3 }, { 163, 10, -2 }, { 337, 10, -2 }, { 256, 10, -2 } }, style { annotation { crossed, wedge-down, crossed, crossed, crossed }, aid1 { 8, 11, 15, 17, 21 }, aid2 { 10, 1, 20, 19, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 0008080100000808141200010000500004C0000890038800000000000000000000000000000000 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 "(12S)-5,6,8,9,11,12,14,15-octadeuterio-12-hydroxy-icosa-5, 8,10,14-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 "(12S)-5,6,8,9,11,12,14,15-octadeuterio-12-hydroxyeicosa-5, 8,10,14-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 "(12S)-5,6,8,9,11,12,14,15-octadeuterio-12-hydroxyic osa-5,8,10,14-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 "(12S)-5,6,8,9,11,12,14,15-octadeuterio-12-hydroxyicosa-5,8 ,10,14-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 "(12S)-5,6,8,9,11,12,14,15-octadeuterio-12-oxidanyl-icosa-5 ,8,10,14-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 "(12S)-5,6,8,9,11,12,14,15-octadeuterio-12-hydroxy-eicosa-5 ,8,10,14-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/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7 -9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/t19 -/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZNHVWPKMFKADKW-GVQHPHIVSA-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 "328.28535885" }, { 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 "328.5" }, { 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=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 "[2H]C(=C([2H])C[C@@]([2H])(C(=CC(=C([2H])CC(=C([2H])CCCC(= O)O)[2H])[2H])[2H])O)CCCCC" }, { 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 "328.28535885" } }, 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 8, covalent-unit 1, tautomers -1 } } }