PC-Compounds ::= { { id { id cid 53846674 }, 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, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 38, 11, 17, 53, 24, 59, 24, 7, 10, 11, 26, 8, 13, 27, 9, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 15, 35, 16, 36, 37, 17, 39, 19, 40, 41, 18, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 24, 51, 52, 23, 49, 50, 25, 54, 55, 56, 57, 58 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 10, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 28, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 15, bottom 18, below 42, parity any, type tetrahedral }, planar { left 13, ltop 7, lbottom 35, right 15, rtop 17, rbottom 39, 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 { { 119356, 10, -4 }, { 90877, 10, -4 }, { 101755, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 93665, 10, -4 }, { 101755, 10, -4 }, { 109845, 10, -4 }, { 106755, 10, -4 }, { 84154, 10, -4 }, { 96755, 10, -4 }, { 76723, 10, -4 }, { 101755, 10, -4 }, { 67212, 10, -4 }, { 110415, 10, -4 }, { 59781, 10, -4 }, { 110415, 10, -4 }, { 119075, 10, -4 }, { 5027, 10, -3 }, { 119075, 10, -4 }, { 42839, 10, -4 }, { 127736, 10, -4 }, { 127736, 10, -4 }, { 33328, 10, -4 }, { 136396, 10, -4 }, { 92695, 10, -4 }, { 9623, 10, -3 }, { 110815, 10, -4 }, { 106107, 10, -4 }, { 112819, 10, -4 }, { 87065, 10, -4 }, { 79268, 10, -4 }, { 73812, 10, -4 }, { 81608, 10, -4 }, { 96385, 10, -4 }, { 70123, 10, -4 }, { 62326, 10, -4 }, { 123963, 10, -4 }, { 115784, 10, -4 }, { 5687, 10, -3 }, { 64666, 10, -4 }, { 110415, 10, -4 }, { 121196, 10, -4 }, { 125181, 10, -4 }, { 53181, 10, -4 }, { 45384, 10, -4 }, { 116955, 10, -4 }, { 112969, 10, -4 }, { 129856, 10, -4 }, { 133841, 10, -4 }, { 39928, 10, -4 }, { 47724, 10, -4 }, { 101755, 10, -4 }, { 125615, 10, -4 }, { 12163, 10, -3 }, { 139496, 10, -4 }, { 141765, 10, -4 }, { 133296, 10, -4 }, { 2, 10, 0 } }, y { { -21048, 10, -4 }, { -41739, 10, -4 }, { 11739, 10, -4 }, { -38543, 10, -4 }, { -2207, 10, -3 }, { -24139, 10, -4 }, { -18261, 10, -4 }, { -24139, 10, -4 }, { -33649, 10, -4 }, { -21048, 10, -4 }, { -33649, 10, -4 }, { -2774, 10, -3 }, { -8261, 10, -4 }, { -2465, 10, -3 }, { -3261, 10, -4 }, { -31341, 10, -4 }, { 6739, 10, -4 }, { 11739, 10, -4 }, { -28251, 10, -4 }, { 21739, 10, -4 }, { -34942, 10, -4 }, { 26739, 10, -4 }, { 36739, 10, -4 }, { -31852, 10, -4 }, { 41739, 10, -4 }, { -18015, 10, -4 }, { -15446, 10, -4 }, { -18015, 10, -4 }, { -39815, 10, -4 }, { -34938, 10, -4 }, { -15574, 10, -4 }, { -17231, 10, -4 }, { -33214, 10, -4 }, { -31557, 10, -4 }, { -5161, 10, -4 }, { -19175, 10, -4 }, { -20832, 10, -4 }, { -25197, 10, -4 }, { -6361, 10, -4 }, { -36815, 10, -4 }, { -35158, 10, -4 }, { 12939, 10, -4 }, { 5913, 10, -4 }, { 12816, 10, -4 }, { -22776, 10, -4 }, { -24434, 10, -4 }, { 27565, 10, -4 }, { 20663, 10, -4 }, { 20913, 10, -4 }, { 27816, 10, -4 }, { -40416, 10, -4 }, { -38759, 10, -4 }, { 17939, 10, -4 }, { 42565, 10, -4 }, { 35663, 10, -4 }, { 3637, 10, -3 }, { 44839, 10, -4 }, { 47109, 10, -4 }, { -36627, 10, -4 } }, style { annotation { wedge-up, wedge-up, wavy, crossed, wavy }, aid1 { 6, 7, 8, 13, 17 }, aid2 { 10, 13, 1, 15, 3 } } } } } }, 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 { 432, 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 3 }, { 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 13 }, { 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 '00000371F07838000000000000000000000000000001800000000000 00000000000000000000001A00000800000D14A080020208000002008800A0D208000000002000 0008080100000800141600010000500004E0000810038AC8E08E80000000000000000000000000 00000080000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[(1S,2R)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxo-cyclope ntyl]heptanoic 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 "7-[(1S,2R)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopen tyl]heptanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[(1S,2R)-3-hydroxy-2-(3-hydroxyoct-1-enyl) -5-oxocyclopentyl]heptanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[(1S,2R)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopen tyl]heptanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[(1S,2R)-3-oxidanyl-5-oxidanylidene-2-(3-oxidanyloct-1-e nyl)cyclopentyl]heptanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[(1S,2R)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-keto-cyclop entyl]enanthic 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/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19 (17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/t 15?,16-,17+,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 "GMVPRGQOIOIIMI-DHADLLTHSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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(C=CC1C(CC(=O)C1CCCCCCC(=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(C=C[C@@H]1[C@@H](C(=O)CC1O)CCCCCCC(=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 { 948, 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 "354.24062418" } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }