PC-Compound ::= { id { id cid 157920 }, 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 { f, f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 17, 17, 9, 13, 13, 43, 15, 27, 59, 27, 9, 10, 11, 28, 12, 29, 15, 16, 30, 14, 31, 32, 15, 33, 34, 14, 17, 35, 36, 18, 37, 38, 19, 20, 39, 40, 21, 41, 42, 22, 44, 45, 23, 46, 47, 24, 48, 49, 26, 50, 51, 25, 52, 53, 27, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 8, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 16, bottom 15, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 14, bottom 4, below 17, parity counterclockwise, type tetrahedral } }, 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 { { 5, 10, 0 }, { 46581, 10, -4 }, { 6866, 10, -3 }, { 58264, 10, -4 }, { 102619, 10, -4 }, { 138349, 10, -4 }, { 121886, 10, -4 }, { 7732, 10, -3 }, { 7732, 10, -3 }, { 86783, 10, -4 }, { 6866, 10, -3 }, { 86783, 10, -4 }, { 6, 10, 0 }, { 6, 10, 0 }, { 92619, 10, -4 }, { 89889, 10, -4 }, { 5, 10, 0 }, { 99674, 10, -4 }, { 4, 10, 0 }, { 102781, 10, -4 }, { 35, 10, -1 }, { 112566, 10, -4 }, { 25, 10, -1 }, { 115673, 10, -4 }, { 125458, 10, -4 }, { 2, 10, 0 }, { 128564, 10, -4 }, { 7822, 10, -3 }, { 7822, 10, -3 }, { 82408, 10, -4 }, { 72646, 10, -4 }, { 64675, 10, -4 }, { 84272, 10, -4 }, { 92156, 10, -4 }, { 5788, 10, -3 }, { 53894, 10, -4 }, { 89684, 10, -4 }, { 83751, 10, -4 }, { 9988, 10, -3 }, { 105813, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 63014, 10, -4 }, { 102575, 10, -4 }, { 96643, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 112772, 10, -4 }, { 118704, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 115467, 10, -4 }, { 109535, 10, -4 }, { 125663, 10, -4 }, { 131596, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 140276, 10, -4 } }, y { { -15688, 10, -4 }, { -35086, 10, -4 }, { -30688, 10, -4 }, { -35537, 10, -4 }, { -20688, 10, -4 }, { 33628, 10, -4 }, { 39009, 10, -4 }, { -15688, 10, -4 }, { -25688, 10, -4 }, { -12641, 10, -4 }, { -10688, 10, -4 }, { -28736, 10, -4 }, { -25688, 10, -4 }, { -15688, 10, -4 }, { -20688, 10, -4 }, { -3136, 10, -4 }, { -25688, 10, -4 }, { -1074, 10, -4 }, { -25688, 10, -4 }, { 8431, 10, -4 }, { -17028, 10, -4 }, { 10494, 10, -4 }, { -17028, 10, -4 }, { 19999, 10, -4 }, { 22061, 10, -4 }, { -8368, 10, -4 }, { 31566, 10, -4 }, { -7236, 10, -4 }, { -34141, 10, -4 }, { -8248, 10, -4 }, { -5939, 10, -4 }, { -5939, 10, -4 }, { -34405, 10, -4 }, { -31828, 10, -4 }, { -9862, 10, -4 }, { -16765, 10, -4 }, { 3061, 10, -4 }, { -2262, 10, -4 }, { -727, 10, -3 }, { -1947, 10, -4 }, { -27809, 10, -4 }, { -31794, 10, -4 }, { -39522, 10, -4 }, { 14628, 10, -4 }, { 9305, 10, -4 }, { -14908, 10, -4 }, { -10922, 10, -4 }, { 4297, 10, -4 }, { 962, 10, -3 }, { -19149, 10, -4 }, { -23134, 10, -4 }, { 26195, 10, -4 }, { 20872, 10, -4 }, { 15864, 10, -4 }, { 21188, 10, -4 }, { -5268, 10, -4 }, { -2999, 10, -4 }, { -11468, 10, -4 }, { 39522, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down }, aid1 { 8, 9, 10, 13 }, aid2 { 28, 29, 16, 4 } } } } } }, 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 { 525, 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 7 }, { 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 2 }, { 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 '00000371F0783980000000000000000000000000000180000000240000 000000000048000000001B00000800000D14A08012020800000600080080900800000000000000 0000010000001000160000000240000420000400018AE8F48E8000000000000000000000000000 000080000C000000'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-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3, 4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic 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-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3, 4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic 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-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3, 4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic 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-[(2R,4aR,5R,7aR)-2-[1,1-bis(fluoranyl)pentyl]-2-oxidanyl-6 -oxidanylidene-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic 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-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-keto-3 ,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]enanthic 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/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16( 23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14- ,15-,17-,20-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "WGFOBBZOWHGYQH-MXHNKVEKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 390221781, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H32F2O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 390461886, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCC(C1(CCC2C(O1)CC(=O)C2CCCCCCC(=O)O)O)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F" }, { 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 { 838, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 390221781, 10, -6 } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }