PC-Compounds ::= { { id { id cid 53301193 }, 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, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 21, 6, 11, 36, 11, 13, 14, 12, 13, 13, 17, 7, 8, 27, 9, 28, 29, 10, 30, 31, 10, 32, 33, 34, 35, 12, 15, 16, 19, 18, 17, 37, 22, 20, 38, 39, 40, 41, 21, 23, 24, 42, 43, 44, 25, 45, 26, 46, 26, 47, 48 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, 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, 48 }, conformers { { x { { 77115, 10, -4 }, { 5855, 10, -3 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 51871, 10, -4 }, { 53967, 10, -4 }, { 41924, 10, -4 }, { 45316, 10, -4 }, { 37873, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 77115, 10, -4 }, { 3732, 10, -3 }, { 86577, 10, -4 }, { 86577, 10, -4 }, { 2, 10, 0 }, { 95238, 10, -4 }, { 95238, 10, -4 }, { 103898, 10, -4 }, { 103898, 10, -4 }, { 57863, 10, -4 }, { 5986, 10, -3 }, { 56499, 10, -4 }, { 36024, 10, -4 }, { 43203, 10, -4 }, { 48968, 10, -4 }, { 40715, 10, -4 }, { 34237, 10, -4 }, { 32498, 10, -4 }, { 64616, 10, -4 }, { 23291, 10, -4 }, { 75189, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 95238, 10, -4 }, { 95238, 10, -4 }, { 109267, 10, -4 }, { 109267, 10, -4 } }, y { { -6847, 10, -4 }, { 2658, 10, -4 }, { -9894, 10, -4 }, { -22942, 10, -4 }, { -24894, 10, -4 }, { 10101, 10, -4 }, { 19879, 10, -4 }, { 9073, 10, -4 }, { 24894, 10, -4 }, { 18216, 10, -4 }, { -6847, 10, -4 }, { -14894, 10, -4 }, { -19894, 10, -4 }, { -4894, 10, -4 }, { -14894, 10, -4 }, { -9894, 10, -4 }, { -19894, 10, -4 }, { -22942, 10, -4 }, { 5106, 10, -4 }, { -19894, 10, -4 }, { -9894, 10, -4 }, { -24894, 10, -4 }, { -24894, 10, -4 }, { -4894, 10, -4 }, { -19894, 10, -4 }, { -9894, 10, -4 }, { 11696, 10, -4 }, { 17953, 10, -4 }, { 25539, 10, -4 }, { 7168, 10, -4 }, { 3007, 10, -4 }, { 29904, 10, -4 }, { 29051, 10, -4 }, { 23238, 10, -4 }, { 15125, 10, -4 }, { 3937, 10, -4 }, { -6794, 10, -4 }, { -28835, 10, -4 }, { 5106, 10, -4 }, { 11306, 10, -4 }, { 5106, 10, -4 }, { -19525, 10, -4 }, { -27994, 10, -4 }, { -30264, 10, -4 }, { -31094, 10, -4 }, { 1306, 10, -4 }, { -22994, 10, -4 }, { -6794, 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, 3, 3, 3, 4, 4, 5, 5, 11, 14, 15, 16, 18, 20, 20, 21, 23, 24, 25 }, aid2 { 15, 21, 11, 13, 14, 12, 13, 13, 17, 12, 16, 18, 17, 20, 21, 23, 24, 25, 26, 26 } } } } } }, 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 { 496, 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 3 }, { 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 '00000371E07BA0000000000000000000000000000001E24400003C40 0000000000005801FE00001E00100000000C2CC19E0433B6D7CC1C40A803A672640482882D2732 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-cyclopentyl-5,7-dimethyl-imidazo[1,2 -a]pyrimidin-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-cyclopentyl-5,7-dimethyl-3-imidazo[1, 2-a]pyrimidinamine" }, { 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-cyclopentyl-5,7-dimethylimi dazo[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-cyclopentyl-5,7-dimethylimidazo[1, 2-a]pyrimidin-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-cyclopentyl-5,7-dimethyl-imidazo[1 ,2-a]pyrimidin-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]-cyclopentyl-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/C21H22N4O/c1-13-11-14(2)25-20(23-16-8-4-5-9-16)19 (24-21(25)22-13)18-12-15-7-3-6-10-17(15)26-18/h3,6-7,10-12,16,23H,4-5,8-9H2,1- 2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KOTKEOPVHGKCMR-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 "346.17936134" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=NC2=NC(=C(N12)NC3CCCC3)C4=CC5=CC=CC=C5O4)C" }, { 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(=NC2=NC(=C(N12)NC3CCCC3)C4=CC5=CC=CC=C5O4)C" }, { 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 "346.17936134" } }, count { heavy-atom 26, 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 } } }