PC-Compound ::= { id { id cid 160 }, 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, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 35, 9, 36, 15, 49, 25, 59, 25, 7, 8, 11, 26, 9, 12, 27, 10, 28, 10, 29, 30, 31, 13, 32, 33, 14, 34, 16, 37, 15, 38, 17, 39, 19, 40, 18, 41, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 23, 50, 51, 24, 52, 53, 25, 54, 55, 56, 57, 58 }, 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, 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 } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 10, below 28, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 17, below 39, parity any, type tetrahedral }, planar { left 12, ltop 7, lbottom 34, right 14, rtop 15, rbottom 38, parity any, type planar }, planar { left 13, ltop 11, lbottom 37, right 16, rtop 19, rbottom 40, 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 { { 90877, 10, -4 }, { 119356, 10, -4 }, { 101755, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 93665, 10, -4 }, { 101755, 10, -4 }, { 96755, 10, -4 }, { 109845, 10, -4 }, { 106755, 10, -4 }, { 84154, 10, -4 }, { 101755, 10, -4 }, { 76723, 10, -4 }, { 110415, 10, -4 }, { 110415, 10, -4 }, { 67212, 10, -4 }, { 119075, 10, -4 }, { 119075, 10, -4 }, { 59781, 10, -4 }, { 127736, 10, -4 }, { 5027, 10, -3 }, { 127736, 10, -4 }, { 42839, 10, -4 }, { 136396, 10, -4 }, { 33328, 10, -4 }, { 92335, 10, -4 }, { 94181, 10, -4 }, { 88359, 10, -4 }, { 111175, 10, -4 }, { 106107, 10, -4 }, { 112819, 10, -4 }, { 87065, 10, -4 }, { 79268, 10, -4 }, { 96385, 10, -4 }, { 93399, 10, -4 }, { 123963, 10, -4 }, { 78012, 10, -4 }, { 115784, 10, -4 }, { 110415, 10, -4 }, { 65923, 10, -4 }, { 121196, 10, -4 }, { 125181, 10, -4 }, { 116955, 10, -4 }, { 112969, 10, -4 }, { 5687, 10, -3 }, { 64666, 10, -4 }, { 129856, 10, -4 }, { 133841, 10, -4 }, { 101755, 10, -4 }, { 53181, 10, -4 }, { 45384, 10, -4 }, { 125615, 10, -4 }, { 12163, 10, -3 }, { 39928, 10, -4 }, { 47724, 10, -4 }, { 139496, 10, -4 }, { 141765, 10, -4 }, { 133296, 10, -4 }, { 2, 10, 0 } }, y { { -38907, 10, -4 }, { -18216, 10, -4 }, { 14571, 10, -4 }, { -35711, 10, -4 }, { -19238, 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 }, { -429, 10, -4 }, { 9571, 10, -4 }, { -21818, 10, -4 }, { 14571, 10, -4 }, { 24571, 10, -4 }, { -28509, 10, -4 }, { 29571, 10, -4 }, { -25419, 10, -4 }, { 39571, 10, -4 }, { -3211, 10, -3 }, { 44571, 10, -4 }, { -2902, 10, -3 }, { -12911, 10, -4 }, { -1157, 10, -3 }, { -29487, 10, -4 }, { -12911, 10, -4 }, { -36983, 10, -4 }, { -32106, 10, -4 }, { -12742, 10, -4 }, { -14399, 10, -4 }, { -2329, 10, -4 }, { -44571, 10, -4 }, { -22365, 10, -4 }, { -30972, 10, -4 }, { -3529, 10, -4 }, { 18071, 10, -4 }, { -15753, 10, -4 }, { 8745, 10, -4 }, { 15648, 10, -4 }, { 30397, 10, -4 }, { 23495, 10, -4 }, { -33983, 10, -4 }, { -32326, 10, -4 }, { 23745, 10, -4 }, { 30648, 10, -4 }, { 20771, 10, -4 }, { -19944, 10, -4 }, { -21602, 10, -4 }, { 45397, 10, -4 }, { 38495, 10, -4 }, { -37584, 10, -4 }, { -35927, 10, -4 }, { 39202, 10, -4 }, { 47671, 10, -4 }, { 49941, 10, -4 }, { -33795, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, crossed, crossed, wavy }, aid1 { 6, 7, 8, 9, 12, 13, 15 }, aid2 { 26, 27, 28, 29, 14, 16, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 432, 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 12 }, { 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 08080100000800141200010000500005C000081003C8C0A00E8000000000000000000000000000 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 "7-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-e noic 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 "7-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-5-hepte noic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "7-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-e noic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "7-[3,5-bis(oxidanyl)-2-(3-oxidanyloct-1-enyl)cyclopentyl]hep t-5-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "7-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-e noic 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/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(1 7)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,2 4,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "PXGPLTODNUVGFL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 27, 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 { 354240624, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H34O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 35448096, 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(C1CC=CCCCC(=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 "CCCCCC(C=CC1C(CC(C1CC=CCCCC(=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 { 354240624, 10, -6 } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } }