PC-Compounds ::= { { id { id cid 4593 }, 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 }, element { o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 18 }, aid2 { 17, 9, 10, 14, 8, 17, 24, 10, 18, 19, 7, 9, 11, 8, 12, 16, 20, 13, 13, 21, 15, 22, 23, 18, 25, 17, 19, 26, 27, 28, 29 }, order { double, single, single, single, single, single, single, double, single, triple, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 90084, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 90084, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 9592, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 9201, 10, -3 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 10212, 10, -3 } }, y { { 144, 10, -2 }, { -56, 10, -2 }, { 144, 10, -2 }, { -18647, 10, -4 }, { -106, 10, -2 }, { -56, 10, -2 }, { -6, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { -56, 10, -2 }, { -206, 10, -2 }, { -2553, 10, -4 }, { -6, 10, -2 }, { 144, 10, -2 }, { 94, 10, -2 }, { -106, 10, -2 }, { -56, 10, -2 }, { 56, 10, -2 }, { -187, 10, -2 }, { -118, 10, -2 }, { -268, 10, -2 }, { 206, 10, -2 }, { 3341, 10, -4 }, { 9031, 10, -4 }, { 175, 10, -2 }, { 19769, 10, -4 }, { -106, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 2, 3, 3, 4, 4, 6, 6, 7, 7, 10, 11, 12, 14, 15 }, aid2 { 9, 10, 14, 8, 17, 10, 18, 9, 11, 8, 12, 13, 13, 15, 18, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 525, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { 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 "2021.10.14" }, value binary '00000371C073A0000000000000000000000000000001600000002C40 0000000000005801E000001E00100000000C08C19B043FB09FCC1800B80637777400A2802D3112 A009D8213874D888E8E2C09991942008689402C8C9A71000000E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1H-pyridine-3- carbonitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(6-imidazo[1,2-a]pyridinyl)-6-methyl-2-oxo-1H-pyridine-3 -carbonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1H-pyri dine-3-carbonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1H-pyridine-3- carbonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxidanylidene-1H-p yridine-3-carbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-imidazo[1,2-a]pyridin-6-yl-2-keto-6-methyl-1H-pyridine-3 -carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13- 16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JPAWFIIYTJQOKW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "250.08546096" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H10N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "250.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=CN=C3C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=CN=C3C=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 702, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "250.08546096" } }, count { heavy-atom 19, 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 } } }