PC-Compounds ::= { { id { id cid 56286606 }, 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 }, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 17, 45, 18, 12, 16, 21, 11, 18, 37, 9, 12, 7, 13, 14, 25, 8, 15, 10, 26, 11, 16, 17, 18, 27, 28, 19, 29, 30, 31, 32, 33, 34, 20, 35, 36, 20, 22, 38, 39, 23, 40, 23, 24, 41, 42, 43, 44 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 76279, 10, -4 }, { 91279, 10, -4 }, { 45981, 10, -4 }, { 76279, 10, -4 }, { 55443, 10, -4 }, { 116279, 10, -4 }, { 106279, 10, -4 }, { 101279, 10, -4 }, { 61279, 10, -4 }, { 91279, 10, -4 }, { 71279, 10, -4 }, { 45981, 10, -4 }, { 121279, 10, -4 }, { 121279, 10, -4 }, { 101279, 10, -4 }, { 55443, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 122479, 10, -4 }, { 104379, 10, -4 }, { 70202, 10, -4 }, { 77105, 10, -4 }, { 126648, 10, -4 }, { 124379, 10, -4 }, { 11591, 10, -3 }, { 11591, 10, -3 }, { 124379, 10, -4 }, { 126648, 10, -4 }, { 104379, 10, -4 }, { 57369, 10, -4 }, { 73179, 10, -4 }, { 3732, 10, -3 }, { 88179, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 73179, 10, -4 } }, y { { 1366, 10, -3 }, { -1232, 10, -3 }, { -7321, 10, -4 }, { -366, 10, -3 }, { -20368, 10, -4 }, { 1366, 10, -3 }, { 1366, 10, -3 }, { 5, 10, -1 }, { -1232, 10, -3 }, { 5, 10, -1 }, { -1232, 10, -3 }, { -1732, 10, -3 }, { 2232, 10, -3 }, { 5, 10, -1 }, { 2232, 10, -3 }, { -4273, 10, -4 }, { 1366, 10, -3 }, { -366, 10, -3 }, { -2232, 10, -3 }, { 2232, 10, -3 }, { -2321, 10, -4 }, { -1732, 10, -3 }, { -7321, 10, -4 }, { -2232, 10, -3 }, { 1366, 10, -3 }, { -369, 10, -4 }, { -18426, 10, -4 }, { -14441, 10, -4 }, { 1922, 10, -3 }, { 2769, 10, -3 }, { 2542, 10, -3 }, { 19, 10, -2 }, { -369, 10, -4 }, { 81, 10, -2 }, { 2769, 10, -3 }, { 162, 10, -3 }, { 1709, 10, -4 }, { -28521, 10, -4 }, { 2769, 10, -3 }, { 3879, 10, -4 }, { -4221, 10, -4 }, { -16951, 10, -4 }, { -2542, 10, -3 }, { -2769, 10, -3 }, { 1903, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 5, 5, 7, 7, 8, 9, 10, 12, 15, 17, 19, 21, 22 }, aid2 { 12, 16, 21, 9, 12, 8, 15, 10, 16, 17, 19, 20, 20, 22, 23, 23 } } } } } }, 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 { 442, 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 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 2 }, { 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 4 }, { 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 '00000371E07B30000000000000000000000000000001600000003C40 0000000000005801F000001E00100800000D0CC19F043FB69FCC1A00A8033777740082802D3532 A009D8A13E7CD8886E76C2DD939471486EE613C8D9A798C8F08EA0000200000800004000040000 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-hydroxy-5-isopropyl-N-[(7-methylimidazo[1,2-a]pyridin-2- 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 "2-hydroxy-N-[(7-methyl-2-imidazo[1,2-a]pyridinyl)methyl]-5 -propan-2-ylbenzamide" }, { 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-hydroxy-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)me thyl]-5-propan-2-ylbenzamide" }, { 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-hydroxy-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5 -propan-2-ylbenzamide" }, { 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 "N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-oxidanyl- 5-propan-2-yl-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 "2-hydroxy-5-isopropyl-N-[(7-methylimidazo[1,2-a]pyridin-2- 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/C19H21N3O2/c1-12(2)14-4-5-17(23)16(9-14)19(24)20- 10-15-11-22-7-6-13(3)8-18(22)21-15/h4-9,11-12,23H,10H2,1-3H3,(H,20,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OYFYLYLWIFJFED-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 { 43, 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 "323.16337692" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=NC(=CN2C=C1)CNC(=O)C3=C(C=CC(=C3)C(C)C)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=CC2=NC(=CN2C=C1)CNC(=O)C3=C(C=CC(=C3)C(C)C)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 { 666, 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 "323.16337692" } }, count { heavy-atom 24, 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 } } }