PC-Compounds ::= { { id { id cid 53301197 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 19, 6, 9, 10, 6, 8, 28, 7, 9, 9, 16, 7, 12, 11, 26, 27, 14, 18, 13, 29, 30, 15, 20, 31, 32, 16, 33, 17, 34, 22, 19, 21, 35, 36, 37, 23, 38, 39, 40, 24, 41, 42, 43, 44, 25, 45, 25, 46, 47 }, order { single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 77115, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 51871, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54978, 10, -4 }, { 71279, 10, -4 }, { 48299, 10, -4 }, { 2866, 10, -3 }, { 77115, 10, -4 }, { 2866, 10, -3 }, { 86577, 10, -4 }, { 3732, 10, -3 }, { 86577, 10, -4 }, { 51406, 10, -4 }, { 95238, 10, -4 }, { 2, 10, 0 }, { 95238, 10, -4 }, { 103898, 10, -4 }, { 103898, 10, -4 }, { 46402, 10, -4 }, { 48046, 10, -4 }, { 64616, 10, -4 }, { 60447, 10, -4 }, { 58803, 10, -4 }, { 4283, 10, -3 }, { 44474, 10, -4 }, { 23291, 10, -4 }, { 75189, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 57299, 10, -4 }, { 53332, 10, -4 }, { 45513, 10, -4 }, { 95238, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 95238, 10, -4 }, { 109267, 10, -4 }, { 109267, 10, -4 } }, y { { -12677, 10, -4 }, { -15724, 10, -4 }, { -3172, 10, -4 }, { -28772, 10, -4 }, { -30724, 10, -4 }, { -12677, 10, -4 }, { -20724, 10, -4 }, { 4271, 10, -4 }, { -25724, 10, -4 }, { -10724, 10, -4 }, { 13776, 10, -4 }, { -20724, 10, -4 }, { 21219, 10, -4 }, { -15724, 10, -4 }, { -28772, 10, -4 }, { -25724, 10, -4 }, { -25724, 10, -4 }, { -724, 10, -4 }, { -15724, 10, -4 }, { 30724, 10, -4 }, { -30724, 10, -4 }, { -30724, 10, -4 }, { -10724, 10, -4 }, { -25724, 10, -4 }, { -15724, 10, -4 }, { 7191, 10, -4 }, { -608, 10, -4 }, { -1893, 10, -4 }, { 10856, 10, -4 }, { 18655, 10, -4 }, { 2414, 10, -3 }, { 1634, 10, -3 }, { -12624, 10, -4 }, { -34665, 10, -4 }, { -724, 10, -4 }, { 5476, 10, -4 }, { -724, 10, -4 }, { 28798, 10, -4 }, { 36618, 10, -4 }, { 32651, 10, -4 }, { -36924, 10, -4 }, { -25355, 10, -4 }, { -33824, 10, -4 }, { -36094, 10, -4 }, { -4524, 10, -4 }, { -28824, 10, -4 }, { -12624, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 2, 4, 4, 5, 5, 6, 10, 12, 14, 15, 17, 17, 19, 21, 23, 24 }, aid2 { 12, 19, 6, 9, 10, 7, 9, 9, 16, 7, 14, 15, 16, 17, 19, 21, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 447, 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 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 '00000371E07BA0000000000000000000000000000001624000003C40 0000000000005801FE00001E00100000000C0CC19E0433B6D7CC1C40A803A672640482882D2732 A00998A1BE7CD88E6EFAC4FDFB973DA8EED013D8E9E798D9A39E00000000000800000000000000 100000000000000000'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-(benzofuran-2-yl)-N-butyl-5,7-dimethyl-imidazo[1,2-a]pyr imidin-3-amine" }, { 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-benzofuranyl)-N-butyl-5,7-dimethyl-3-imidazo[1,2-a]py rimidinamine" }, { 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-(1-benzofuran-2-yl)-N-butyl-5,7-dimethylimidazo[1 ,2-a]pyrimidin-3-amine" }, { 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-(1-benzofuran-2-yl)-N-butyl-5,7-dimethylimidazo[1,2-a]py rimidin-3-amine" }, { 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-(1-benzofuran-2-yl)-N-butyl-5,7-dimethyl-imidazo[1,2-a]p yrimidin-3-amine" }, { 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-(benzofuran-2-yl)-5,7-dimethyl-imidazo[1,2-a]pyrimidin- 3-yl]-butyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H22N4O/c1-4-5-10-21-19-18(17-12-15-8-6-7-9-16( 15)25-17)23-20-22-13(2)11-14(3)24(19)20/h6-9,11-12,21H,4-5,10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TWQOILMZIGRJAV-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 { 56, 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 "334.17936134" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC1=C(N=C2N1C(=CC(=N2)C)C)C3=CC4=CC=CC=C4O3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC1=C(N=C2N1C(=CC(=N2)C)C)C3=CC4=CC=CC=C4O3" }, { 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 { 554, 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 "334.17936134" } }, count { heavy-atom 25, 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 } } }