PC-Compounds ::= { { id { id cid 68782084 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 38, 11, 6, 8, 10, 7, 8, 9, 20, 7, 9, 11, 12, 16, 14, 25, 13, 15, 26, 17, 18, 15, 27, 28, 19, 29, 22, 30, 23, 31, 21, 32, 21, 33, 34, 24, 35, 24, 36, 37 }, order { single, double, single, single, single, single, double, single, double, double, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 32094, 10, -4 }, { 52988, 10, -4 }, { 2269, 10, -3 }, { 32152, 10, -4 }, { 45044, 10, -4 }, { 32152, 10, -4 }, { 37988, 10, -4 }, { 2269, 10, -3 }, { 35259, 10, -4 }, { 1403, 10, -3 }, { 47988, 10, -4 }, { 1403, 10, -3 }, { 52988, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 2858, 10, -3 }, { 47988, 10, -4 }, { 62988, 10, -4 }, { 31687, 10, -4 }, { 4815, 10, -3 }, { 41472, 10, -4 }, { 52988, 10, -4 }, { 67988, 10, -4 }, { 62988, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 22514, 10, -4 }, { 41788, 10, -4 }, { 66088, 10, -4 }, { 27546, 10, -4 }, { 54217, 10, -4 }, { 43398, 10, -4 }, { 49888, 10, -4 }, { 74188, 10, -4 }, { 66088, 10, -4 }, { 42094, 10, -4 } }, y { { 0, 10, 0 }, { 64988, 10, -4 }, { 61327, 10, -4 }, { 4828, 10, -3 }, { 75942, 10, -4 }, { 64375, 10, -4 }, { 56327, 10, -4 }, { 51327, 10, -4 }, { 7388, 10, -3 }, { 66327, 10, -4 }, { 56327, 10, -4 }, { 46327, 10, -4 }, { 47667, 10, -4 }, { 61327, 10, -4 }, { 51327, 10, -4 }, { 81323, 10, -4 }, { 39007, 10, -4 }, { 47667, 10, -4 }, { 90828, 10, -4 }, { 85447, 10, -4 }, { 9289, 10, -3 }, { 30347, 10, -4 }, { 39007, 10, -4 }, { 30347, 10, -4 }, { 72527, 10, -4 }, { 40127, 10, -4 }, { 64427, 10, -4 }, { 48227, 10, -4 }, { 80044, 10, -4 }, { 39007, 10, -4 }, { 53036, 10, -4 }, { 95443, 10, -4 }, { 86726, 10, -4 }, { 98784, 10, -4 }, { 24977, 10, -4 }, { 39007, 10, -4 }, { 24977, 10, -4 }, { 0, 10, 0 } }, 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, 5, 5, 6, 8, 9, 10, 12, 13, 13, 14, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 6, 8, 10, 7, 8, 9, 20, 7, 12, 16, 14, 15, 17, 18, 15, 19, 22, 23, 21, 21, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 421, 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 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 '00000371C07B20000400000000000000000000000001600000003C58 8000000000005801FC00001E00000000000C0CC19F043DB09F0C1800A803B677640082802D3712 A009D821B874D88868FAC0DDB1942188688002C8C9E71C88C08E00000000000000000000000000 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 "phenyl-[3-(2-pyridyl)imidazo[1,2-a]pyridin-2-yl]methanone; hydrochloride" }, { 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 "phenyl-[3-(2-pyridinyl)-2-imidazo[1,2-a]pyridinyl]methanon e;hydrochloride" }, { 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 "phenyl-(3-pyridin-2-ylimidazo[1,2-a]pyridin-2-yl)methanone ;hydrochloride" }, { 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 "phenyl-(3-pyridin-2-ylimidazo[1,2-a]pyridin-2-yl)methanone ;hydrochloride" }, { 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 "phenyl-(3-pyridin-2-ylimidazo[1,2-a]pyridin-2-yl)methanone ;hydrochloride" }, { 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 "phenyl-[3-(2-pyridyl)imidazo[1,2-a]pyridin-2-yl]methanone; hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H13N3O.ClH/c23-19(14-8-2-1-3-9-14)17-18(15-10- 4-6-12-20-15)22-13-7-5-11-16(22)21-17;/h1-13H;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IMWZNJFXKWOJIE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.0825398" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14ClN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(=O)C2=C(N3C=CC=CC3=N2)C4=CC=CC=N4.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(=O)C2=C(N3C=CC=CC3=N2)C4=CC=CC=N4.Cl" }, { 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 { 473, 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 "335.0825398" } }, 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 2, tautomers -1 } } }