PC-Compounds ::= { { id { id cid 70568598 }, 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 }, element { 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, 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, 5, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 6, 9, 16, 18, 15, 51, 15, 6, 8, 15, 29, 7, 10, 17, 13, 14, 10, 11, 30, 19, 31, 32, 16, 22, 23, 33, 20, 34, 21, 35, 36, 37, 38, 39, 40, 20, 21, 24, 25, 41, 42, 43, 44, 45, 46, 47, 48, 26, 49, 27, 50, 28, 52, 28, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 15, below 29, 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 }, conformers { { x { { 60486, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 52395, 10, -4 }, { 4269, 10, -3 }, { 67177, 10, -4 }, { 62177, 10, -4 }, { 77122, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 44964, 10, -4 }, { 4269, 10, -3 }, { 83, 10, -1 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 78933, 10, -4 }, { 92945, 10, -4 }, { 8481, 10, -3 }, { 98823, 10, -4 }, { 94756, 10, -4 }, { 4269, 10, -3 }, { 64699, 10, -4 }, { 75413, 10, -4 }, { 82695, 10, -4 }, { 3403, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 49113, 10, -4 }, { 40357, 10, -4 }, { 40815, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 22269, 10, -4 }, { 2, 10, 0 }, { 28469, 10, -4 }, { 3959, 10, -3 }, { 48059, 10, -4 }, { 4579, 10, -3 }, { 72767, 10, -4 }, { 95467, 10, -4 }, { 2, 10, 0 }, { 82289, 10, -4 }, { 104989, 10, -4 }, { 984, 10, -2 } }, y { { 14615, 10, -4 }, { -26317, 10, -4 }, { 13683, 10, -4 }, { 28683, 10, -4 }, { 13683, 10, -4 }, { 18683, 10, -4 }, { 28628, 10, -4 }, { 3683, 10, -4 }, { 22047, 10, -4 }, { 30707, 10, -4 }, { 21002, 10, -4 }, { -41317, 10, -4 }, { -1317, 10, -4 }, { -1317, 10, -4 }, { 18683, 10, -4 }, { -31317, 10, -4 }, { 35319, 10, -4 }, { -16317, 10, -4 }, { 29092, 10, -4 }, { -11317, 10, -4 }, { -11317, 10, -4 }, { -46317, 10, -4 }, { -46317, 10, -4 }, { 38227, 10, -4 }, { 28046, 10, -4 }, { 46317, 10, -4 }, { 36137, 10, -4 }, { 45272, 10, -4 }, { 19883, 10, -4 }, { 36371, 10, -4 }, { 15042, 10, -4 }, { 18284, 10, -4 }, { -47517, 10, -4 }, { 1783, 10, -4 }, { 1783, 10, -4 }, { -25491, 10, -4 }, { -32394, 10, -4 }, { 39927, 10, -4 }, { 39468, 10, -4 }, { 30712, 10, -4 }, { -14417, 10, -4 }, { -14417, 10, -4 }, { -40948, 10, -4 }, { -49417, 10, -4 }, { -51687, 10, -4 }, { -51687, 10, -4 }, { -49417, 10, -4 }, { -40948, 10, -4 }, { 38875, 10, -4 }, { 22382, 10, -4 }, { 16783, 10, -4 }, { 51981, 10, -4 }, { 35488, 10, -4 }, { 50288, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 6, 7, 8, 8, 9, 13, 14, 18, 18, 19, 19, 24, 25, 26, 27 }, aid2 { 6, 9, 15, 7, 10, 13, 14, 10, 20, 21, 20, 21, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 477, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07838000000000000000000000000000001200000003060 0000000000000001D000001A00000800000D04A09802320E800006408802A0D208000208002420 000888010608C80C26368C351A827920A5E01108A98788C8F08EA0000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(5-benzyl-3-methyl-2-furyl)-2-(4-isobutoxyphenyl)acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-methyl-5-(phenylmethyl)-2-furanyl]-2-[4-(2-methylprop oxy)phenyl]acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(5-benzyl-3-methylfuran-2-yl)-2-[4-(2-methylpropoxy)phen yl]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(5-benzyl-3-methylfuran-2-yl)-2-[4-(2-methylpropoxy)phen yl]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-methyl-5-(phenylmethyl)furan-2-yl]-2-[4-(2-methylprop oxy)phenyl]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(5-benzyl-3-methyl-2-furyl)-2-(4-isobutoxyphenyl)acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H26O4/c1-16(2)15-27-20-11-9-19(10-12-20)22(24( 25)26)23-17(3)13-21(28-23)14-18-7-5-4-6-8-18/h4-13,16,22H,14-15H2,1-3H3,(H,25, 26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KSZJLWFRTXWDQT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 58, 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 "378.18310931" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H26O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(OC(=C1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)OCC(C)C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(OC(=C1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)OCC(C)C)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 597, 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 "378.18310931" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }