PC-Compounds ::= { { id { id cid 51360037 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 14, 26, 22, 27, 24, 28, 24, 7, 11, 12, 9, 11, 8, 9, 10, 29, 30, 14, 13, 17, 15, 16, 31, 19, 20, 23, 18, 32, 18, 24, 21, 33, 34, 22, 35, 36, 37, 38, 22, 39, 25, 40, 26, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 94477, 10, -4 }, { 49156, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 72764, 10, -4 }, { 7587, 10, -3 }, { 786, 10, -2 }, { 69192, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 72298, 10, -4 }, { 886, 10, -2 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 59407, 10, -4 }, { 45981, 10, -4 }, { 6562, 10, -3 }, { 82083, 10, -4 }, { 52728, 10, -4 }, { 55835, 10, -4 }, { 94477, 10, -4 }, { 3732, 10, -3 }, { 103988, 10, -4 }, { 103988, 10, -4 }, { 52263, 10, -4 }, { 2, 10, 0 }, { 81339, 10, -4 }, { 79696, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 5748, 10, -3 }, { 40611, 10, -4 }, { 67546, 10, -4 }, { 83362, 10, -4 }, { 8815, 10, -3 }, { 80805, 10, -4 }, { 46661, 10, -4 }, { 92562, 10, -4 }, { 109004, 10, -4 }, { 109004, 10, -4 }, { 58156, 10, -4 }, { 54189, 10, -4 }, { 4637, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -15325, 10, -4 }, { 2391, 10, -3 }, { -18415, 10, -4 }, { -3415, 10, -4 }, { -18415, 10, -4 }, { -31462, 10, -4 }, { -15368, 10, -4 }, { -5862, 10, -4 }, { -23415, 10, -4 }, { 1581, 10, -4 }, { -28415, 10, -4 }, { -13415, 10, -4 }, { 11086, 10, -4 }, { -23415, 10, -4 }, { -33415, 10, -4 }, { -18415, 10, -4 }, { -482, 10, -4 }, { -28415, 10, -4 }, { 18529, 10, -4 }, { 13148, 10, -4 }, { 6961, 10, -4 }, { 16467, 10, -4 }, { -31505, 10, -4 }, { -13415, 10, -4 }, { -28415, 10, -4 }, { -18415, 10, -4 }, { 33415, 10, -4 }, { -13415, 10, -4 }, { -8783, 10, -4 }, { -983, 10, -4 }, { -7215, 10, -4 }, { -39615, 10, -4 }, { -6375, 10, -4 }, { -31515, 10, -4 }, { 24422, 10, -4 }, { 7081, 10, -4 }, { 14427, 10, -4 }, { 19215, 10, -4 }, { 5683, 10, -4 }, { -37402, 10, -4 }, { -32059, 10, -4 }, { -14771, 10, -4 }, { 31489, 10, -4 }, { 39308, 10, -4 }, { 35341, 10, -4 }, { -8046, 10, -4 }, { -10315, 10, -4 }, { -18784, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 5, 6, 6, 7, 10, 10, 11, 12, 13, 14, 15, 16, 17, 19, 21, 23, 25 }, aid2 { 14, 26, 7, 11, 12, 9, 11, 9, 13, 17, 15, 16, 19, 23, 18, 18, 21, 22, 22, 25, 26 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 545, 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 5 }, { 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 0 }, { 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 6 }, { 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 '00000371E07B38000000000000000000000000000001624000003C40 0000000000005801FC00001E00000000000C0CE19F063FBE9F0C1C40A803BEF7EC0482882D3732 A009D821BE7CD88E6EFAC4BDBB9739A8EEC013D8E9E798D9F39EA0000100001000004000020000 200000000000000000'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 "methyl 2-(2-furyl)-3-[(4-methoxy-2-methyl-phenyl)methyl]imidazo[1,2-a]pyridine-6-car boxylate" }, { 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-(2-furanyl)-3-[(4-methoxy-2-methylphenyl)methyl]-6-imida zo[1,2-a]pyridinecarboxylic acid methyl ester" }, { 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 "methyl 2-(furan-2-yl)-3-[(4-methoxy-2-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-c arboxylate" }, { 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 "methyl 2-(furan-2-yl)-3-[(4-methoxy-2-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-c arboxylate" }, { 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 "methyl 2-(furan-2-yl)-3-[(4-methoxy-2-methyl-phenyl)methyl]imidazo[1,2-a]pyridine-6- carboxylate" }, { 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-(2-furyl)-3-(4-methoxy-2-methyl-benzyl)imidazo[1,2-a]pyr idine-6-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H20N2O4/c1-14-11-17(26-2)8-6-15(14)12-18-21(19 -5-4-10-28-19)23-20-9-7-16(13-24(18)20)22(25)27-3/h4-11,13H,12H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KDPPRXBQJIUZAQ-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 { 47, 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 "376.14230712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.4" }, { 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(C=CC(=C1)OC)CC2=C(N=C3N2C=C(C=C3)C(=O)OC)C4=CC=CO4" }, { 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(C=CC(=C1)OC)CC2=C(N=C3N2C=C(C=C3)C(=O)OC)C4=CC=CO4" }, { 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 { 66, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.14230712" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }