PC-Compound ::= { id { id cid 9548882 }, 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, o, o, 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, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 35, 9, 36, 16, 49, 21, 55, 21, 7, 8, 11, 24, 9, 12, 25, 10, 26, 10, 27, 28, 29, 13, 30, 31, 15, 32, 14, 33, 34, 17, 37, 38, 16, 39, 18, 40, 21, 41, 42, 19, 43, 44, 20, 45, 46, 22, 47, 48, 23, 50, 51, 52, 53, 54 }, 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, 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 } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 18, bottom 15, below 40, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 32, right 15, rtop 39, rbottom 16, parity opposite, 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 { { 73935, 10, -4 }, { 102413, 10, -4 }, { 84813, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 76723, 10, -4 }, { 84813, 10, -4 }, { 79813, 10, -4 }, { 92903, 10, -4 }, { 89813, 10, -4 }, { 67212, 10, -4 }, { 84813, 10, -4 }, { 59781, 10, -4 }, { 5027, 10, -3 }, { 93473, 10, -4 }, { 93473, 10, -4 }, { 42839, 10, -4 }, { 102133, 10, -4 }, { 102133, 10, -4 }, { 110794, 10, -4 }, { 33328, 10, -4 }, { 110794, 10, -4 }, { 119454, 10, -4 }, { 75753, 10, -4 }, { 90337, 10, -4 }, { 73689, 10, -4 }, { 93873, 10, -4 }, { 89165, 10, -4 }, { 95877, 10, -4 }, { 70123, 10, -4 }, { 62326, 10, -4 }, { 79443, 10, -4 }, { 5687, 10, -3 }, { 64666, 10, -4 }, { 76457, 10, -4 }, { 107021, 10, -4 }, { 53181, 10, -4 }, { 45384, 10, -4 }, { 98842, 10, -4 }, { 88104, 10, -4 }, { 39928, 10, -4 }, { 47724, 10, -4 }, { 104254, 10, -4 }, { 108239, 10, -4 }, { 100013, 10, -4 }, { 96028, 10, -4 }, { 112914, 10, -4 }, { 116899, 10, -4 }, { 84813, 10, -4 }, { 108673, 10, -4 }, { 104688, 10, -4 }, { 122554, 10, -4 }, { 124823, 10, -4 }, { 116354, 10, -4 }, { 2, 10, 0 } }, y { { -38907, 10, -4 }, { -18216, 10, -4 }, { 14571, 10, -4 }, { -3211, 10, -3 }, { -15637, 10, -4 }, { -21307, 10, -4 }, { -15429, 10, -4 }, { -30817, 10, -4 }, { -21307, 10, -4 }, { -30817, 10, -4 }, { -18216, 10, -4 }, { -5429, 10, -4 }, { -24908, 10, -4 }, { -21818, 10, -4 }, { -429, 10, -4 }, { 9571, 10, -4 }, { -28509, 10, -4 }, { 14571, 10, -4 }, { 24571, 10, -4 }, { 29571, 10, -4 }, { -25419, 10, -4 }, { 39571, 10, -4 }, { 44571, 10, -4 }, { -15183, 10, -4 }, { -12614, 10, -4 }, { -29847, 10, -4 }, { -15183, 10, -4 }, { -36983, 10, -4 }, { -32106, 10, -4 }, { -12742, 10, -4 }, { -14399, 10, -4 }, { -2329, 10, -4 }, { -30382, 10, -4 }, { -28725, 10, -4 }, { -44571, 10, -4 }, { -22365, 10, -4 }, { -16343, 10, -4 }, { -18, 10, -1 }, { -3529, 10, -4 }, { 6471, 10, -4 }, { -33983, 10, -4 }, { -32326, 10, -4 }, { 8745, 10, -4 }, { 15648, 10, -4 }, { 30397, 10, -4 }, { 23495, 10, -4 }, { 23745, 10, -4 }, { 30648, 10, -4 }, { 20771, 10, -4 }, { 45397, 10, -4 }, { 38495, 10, -4 }, { 39202, 10, -4 }, { 47671, 10, -4 }, { 49941, 10, -4 }, { -30194, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down, wedge-up }, aid1 { 6, 7, 8, 9, 16 }, aid2 { 11, 12, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 368, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F0783800000000000000000000000000000180000000000000 000000000000000000001A00000800000D14A08002020800000200880020D20800000000200000 08080100000800141200010000500005C000081003C8C8E08E8000000000000000000000000000 000084000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl ]cyclopentyl]pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl ]cyclopentyl]pentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl ]cyclopentyl]pentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-[(1S,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1 -enyl]cyclopentyl]pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl ]cyclopentyl]valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(1 5)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-, 14-,15+,16-,17+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "XHHYJZGDOMKLEE-RLDLTEIJSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 328224974, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H32O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32844368, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCC(C=CC1C(CC(C1CCCCC(=O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1CCCCC(=O)O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 98, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 328224974, 10, -6 } } }, count { heavy-atom 23, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }