PC-Compounds ::= { { id { id cid 59781330 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 21, 28, 29, 6, 8, 10, 7, 8, 9, 21, 35, 7, 9, 11, 13, 30, 31, 12, 32, 15, 16, 14, 17, 14, 33, 34, 19, 36, 20, 37, 38, 39, 40, 19, 20, 23, 41, 42, 22, 24, 25, 43, 44, 45, 26, 46, 27, 47, 28, 48, 28, 49, 50, 51, 52 }, order { double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 49, 50, 51, 52 }, conformers { { x { { 64763, 10, -4 }, { 28264, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 51871, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 2, 10, 0 }, { 91279, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 54978, 10, -4 }, { 48299, 10, -4 }, { 101279, 10, -4 }, { 51406, 10, -4 }, { 38514, 10, -4 }, { 44727, 10, -4 }, { 31836, 10, -4 }, { 34942, 10, -4 }, { 31371, 10, -4 }, { 64019, 10, -4 }, { 62375, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 45804, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 101279, 10, -4 }, { 107479, 10, -4 }, { 101279, 10, -4 }, { 57473, 10, -4 }, { 36588, 10, -4 }, { 46654, 10, -4 }, { 25769, 10, -4 }, { 37264, 10, -4 }, { 33297, 10, -4 }, { 25477, 10, -4 } }, y { { 4674, 10, -4 }, { 32384, 10, -4 }, { -26889, 10, -4 }, { -39936, 10, -4 }, { -6893, 10, -4 }, { -23842, 10, -4 }, { -31889, 10, -4 }, { -36889, 10, -4 }, { -14336, 10, -4 }, { -21889, 10, -4 }, { -31889, 10, -4 }, { -26889, 10, -4 }, { -41889, 10, -4 }, { -36889, 10, -4 }, { -23229, 10, -4 }, { -40549, 10, -4 }, { -21889, 10, -4 }, { -31889, 10, -4 }, { -23229, 10, -4 }, { -40549, 10, -4 }, { 2612, 10, -4 }, { 10055, 10, -4 }, { -31889, 10, -4 }, { 1956, 10, -3 }, { 7993, 10, -4 }, { 27003, 10, -4 }, { 15436, 10, -4 }, { 24941, 10, -4 }, { 41889, 10, -4 }, { -17257, 10, -4 }, { -9457, 10, -4 }, { -15689, 10, -4 }, { -48089, 10, -4 }, { -39989, 10, -4 }, { -8172, 10, -4 }, { -17859, 10, -4 }, { -45919, 10, -4 }, { -1652, 10, -3 }, { -18789, 10, -4 }, { -27258, 10, -4 }, { -17859, 10, -4 }, { -45919, 10, -4 }, { -38089, 10, -4 }, { -31889, 10, -4 }, { -25689, 10, -4 }, { 20838, 10, -4 }, { 2099, 10, -4 }, { 32896, 10, -4 }, { 14157, 10, -4 }, { 39963, 10, -4 }, { 47782, 10, -4 }, { 43815, 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, aromatic }, aid1 { 3, 3, 3, 4, 4, 6, 8, 10, 11, 11, 12, 13, 15, 16, 18, 18, 22, 22, 24, 25, 26, 27 }, aid2 { 6, 8, 10, 7, 8, 7, 13, 12, 15, 16, 14, 14, 19, 20, 19, 20, 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 { 54, 10, 1 } }, { 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 3 }, { 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 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 8000000000005801F400001E00100000000C0CC19F063FB69FCC1C00A8033777740082882D3532 A009D8A13E7CD88C6EF2C4FD9B9431286CC613C8E9A798DCC2CE6000000000000000C000000000 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 "4-methoxy-N-[[6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3- yl]methyl]benzamide" }, { 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 "4-methoxy-N-[[6-methyl-2-(4-methylphenyl)-3-imidazo[1,2-a] pyridinyl]methyl]benzamide" }, { 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 "4-methoxy-N-[[6-methyl-2-(4-methylphenyl)imidazo[1, 2-a]pyridin-3-yl]methyl]benzamide" }, { 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 "4-methoxy-N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyr idin-3-yl]methyl]benzamide" }, { 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 "4-methoxy-N-[[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyr idin-3-yl]methyl]benzamide" }, { 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 "4-methoxy-N-[[6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3- yl]methyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H23N3O2/c1-16-4-7-18(8-5-16)23-21(27-15-17(2)6 -13-22(27)26-23)14-25-24(28)19-9-11-20(29-3)12-10-19/h4-13,15H,14H2,1-3H3,(H,2 5,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UWMJDTPRVAEWFB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 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 "385.17902698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H23N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CNC(=O)C4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CNC(=O)C4=CC=C(C=C4)OC" }, { 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 { 556, 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 "385.17902698" } }, count { heavy-atom 29, 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 } } }