PC-Compound ::= { id { id cid 2787 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 33, 33, 33, 34, 34, 34 }, aid2 { 23, 25, 24, 26, 31, 69, 32, 70, 31, 32, 8, 9, 13, 14, 10, 37, 38, 11, 35, 36, 12, 41, 42, 12, 39, 40, 43, 44, 15, 17, 16, 18, 20, 46, 19, 45, 22, 48, 21, 47, 24, 50, 23, 49, 24, 52, 23, 51, 27, 30, 31, 28, 29, 32, 34, 53, 54, 33, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 } }, stereo { tetrahedral { center 25, above 1, top 27, bottom 30, below 31, parity any, type tetrahedral }, tetrahedral { center 26, above 2, top 28, bottom 29, below 32, parity any, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 78201, 10, -4 }, { 38809, 10, -4 }, { 95521, 10, -4 }, { 2212, 10, -3 }, { 104182, 10, -4 }, { 38397, 10, -4 }, { 78201, 10, -4 }, { 88201, 10, -4 }, { 73201, 10, -4 }, { 93201, 10, -4 }, { 78201, 10, -4 }, { 88201, 10, -4 }, { 78201, 10, -4 }, { 68353, 10, -4 }, { 69541, 10, -4 }, { 64933, 10, -4 }, { 86861, 10, -4 }, { 61925, 10, -4 }, { 55085, 10, -4 }, { 69541, 10, -4 }, { 52077, 10, -4 }, { 86861, 10, -4 }, { 78201, 10, -4 }, { 48657, 10, -4 }, { 86861, 10, -4 }, { 35389, 10, -4 }, { 81861, 10, -4 }, { 25992, 10, -4 }, { 44786, 10, -4 }, { 91861, 10, -4 }, { 95521, 10, -4 }, { 31969, 10, -4 }, { 24255, 10, -4 }, { 71861, 10, -4 }, { 68451, 10, -4 }, { 68451, 10, -4 }, { 87124, 10, -4 }, { 94027, 10, -4 }, { 79278, 10, -4 }, { 72375, 10, -4 }, { 9795, 10, -3 }, { 9795, 10, -3 }, { 94027, 10, -4 }, { 87124, 10, -4 }, { 68919, 10, -4 }, { 64171, 10, -4 }, { 64046, 10, -4 }, { 9223, 10, -3 }, { 64171, 10, -4 }, { 52964, 10, -4 }, { 9223, 10, -3 }, { 48092, 10, -4 }, { 80784, 10, -4 }, { 87687, 10, -4 }, { 24915, 10, -4 }, { 19792, 10, -4 }, { 46906, 10, -4 }, { 50612, 10, -4 }, { 42665, 10, -4 }, { 9723, 10, -3 }, { 94961, 10, -4 }, { 86492, 10, -4 }, { 18149, 10, -4 }, { 23178, 10, -4 }, { 30361, 10, -4 }, { 71861, 10, -4 }, { 65661, 10, -4 }, { 71861, 10, -4 }, { 100891, 10, -4 }, { 2, 10, 0 } }, y { { -2515, 10, -3 }, { 21796, 10, -4 }, { -4515, 10, -3 }, { 42326, 10, -4 }, { -3015, 10, -3 }, { 4825, 10, -3 }, { 1485, 10, -3 }, { 1485, 10, -3 }, { 2351, 10, -3 }, { 2351, 10, -3 }, { 3217, 10, -3 }, { 3217, 10, -3 }, { 485, 10, -3 }, { 16586, 10, -4 }, { -15, 10, -3 }, { 25984, 10, -4 }, { -15, 10, -3 }, { 8925, 10, -4 }, { 2772, 10, -3 }, { -1015, 10, -3 }, { 10662, 10, -4 }, { -1015, 10, -3 }, { -1515, 10, -3 }, { 20059, 10, -4 }, { -3015, 10, -3 }, { 31193, 10, -4 }, { -38811, 10, -4 }, { 27773, 10, -4 }, { 34613, 10, -4 }, { -2149, 10, -3 }, { -3515, 10, -3 }, { 4059, 10, -3 }, { 17924, 10, -4 }, { -38811, 10, -4 }, { 27495, 10, -4 }, { 19524, 10, -4 }, { 8744, 10, -4 }, { 12729, 10, -4 }, { 38276, 10, -4 }, { 3429, 10, -3 }, { 19524, 10, -4 }, { 27495, 10, -4 }, { 3429, 10, -3 }, { 38276, 10, -4 }, { 30733, 10, -4 }, { 295, 10, -3 }, { 3099, 10, -4 }, { 295, 10, -3 }, { -1325, 10, -3 }, { 33546, 10, -4 }, { -1325, 10, -3 }, { 5913, 10, -4 }, { -44917, 10, -4 }, { -40931, 10, -4 }, { 33878, 10, -4 }, { 27773, 10, -4 }, { 28787, 10, -4 }, { 36734, 10, -4 }, { 40439, 10, -4 }, { -2459, 10, -3 }, { -16121, 10, -4 }, { -1839, 10, -3 }, { 19001, 10, -4 }, { 11818, 10, -4 }, { 16848, 10, -4 }, { -32611, 10, -4 }, { -38811, 10, -4 }, { -45011, 10, -4 }, { -4825, 10, -3 }, { 48153, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy }, aid1 { 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 22, 25, 26 }, aid2 { 15, 17, 16, 18, 20, 19, 22, 21, 24, 23, 24, 23, 30, 29 } } } } } }, 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 { 633, 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 6 }, { 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 10 }, { 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 '00000371F07838000000000000000000000000000000000000003060C0 000000000000014000001A00000800000E44809800320E80000600880220D20802020800202000 0888014608880D263284311E827820A4C0110BA80780C0F00FA000000000000000400000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[4-[1-[4-(1-carboxy-1-methyl-propoxy)phenyl]cyclohexyl]phe noxy]-2-methyl-butanoic 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 "2-[4-[1-[4-(2-carboxybutan-2-yloxy)phenyl]cyclohexyl]phenoxy ]-2-methylbutanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[4-[1-[4-(2-carboxybutan-2-yloxy)phenyl]cyclohexyl]phenoxy ]-2-methylbutanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-methyl-2-[4-[1-[4-(2-methyl-1-oxidanyl-1-oxidanylidene-but an-2-yl)oxyphenyl]cyclohexyl]phenoxy]butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[4-[1-[4-(1-carboxy-1-methyl-propoxy)phenyl]cyclohexyl]phe noxy]-2-methyl-butyric 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/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22 )28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19 H2,1-4H3,(H,29,30)(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BMOVQUBVGICXQN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 75, 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 { 468251189, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C28H36O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 46858184, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC(C)(C(=O)O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(C)(CC) C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC(C)(C(=O)O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(C)(CC) C(=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 { 931, 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 { 468251189, 10, -6 } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }