PC-Compounds ::= { { id { id cid 69215185 }, 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 }, element { br, f, f, f, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 24 }, aid2 { 18, 24, 24, 24, 25, 33, 25, 11, 12, 26, 11, 14, 14, 22, 23, 13, 14, 15, 16, 17, 18, 27, 19, 28, 20, 29, 22, 21, 30, 21, 31, 23, 32, 25 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, double, triple, single, double, single, double, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 0, 10, 0 }, { 29964, 10, -4 }, { 33625, 10, -4 }, { 43625, 10, -4 }, { 55945, 10, -4 }, { 47285, 10, -4 }, { 35443, 10, -4 }, { 35443, 10, -4 }, { 1732, 10, -3 }, { 91279, 10, -4 }, { 41279, 10, -4 }, { 25981, 10, -4 }, { 51279, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 56279, 10, -4 }, { 56279, 10, -4 }, { 866, 10, -3 }, { 66279, 10, -4 }, { 66279, 10, -4 }, { 71279, 10, -4 }, { 866, 10, -3 }, { 81279, 10, -4 }, { 38625, 10, -4 }, { 47285, 10, -4 }, { 37369, 10, -4 }, { 1732, 10, -3 }, { 53179, 10, -4 }, { 53179, 10, -4 }, { 69379, 10, -4 }, { 69379, 10, -4 }, { 3291, 10, -4 }, { 61315, 10, -4 } }, y { { 2403, 10, -3 }, { 53872, 10, -4 }, { 67532, 10, -4 }, { 50211, 10, -4 }, { 58872, 10, -4 }, { 73872, 10, -4 }, { 22077, 10, -4 }, { 5982, 10, -4 }, { 403, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 1903, 10, -3 }, { 1403, 10, -3 }, { 903, 10, -3 }, { 2403, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1903, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 903, 10, -3 }, { 1403, 10, -3 }, { 58872, 10, -4 }, { 63872, 10, -4 }, { 2797, 10, -3 }, { 3023, 10, -3 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 593, 10, -3 }, { 61972, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 12, 12, 13, 13, 15, 16, 17, 18, 19, 20 }, aid2 { 11, 12, 11, 14, 14, 22, 14, 15, 16, 17, 18, 19, 20, 22, 21, 21 } } } } } }, 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 { 428, 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 8 }, { 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 2 }, { 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 '00000371C073B1800010000000000000000000000001600000003C40 0000000000005801FC00001F0050080001AC08C19F143DF8BEC99200B80736F76C00A2802DB112 A409D9203874B888E8E2C09991942008689002C8CA3F1080000E40000000000000008000000000 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 "4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)benzonitrile;2,2, 2-trifluoroacetic acid" }, { 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 "4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)benzonitrile;2,2, 2-trifluoroacetic acid" }, { 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 "4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)benzonitri le;2,2,2-trifluoroacetic acid" }, { 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 "4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)benzonitrile;2,2, 2-trifluoroacetic acid" }, { 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 "4-(6-bromanyl-1H-imidazo[4,5-b]pyridin-2-yl)benzenecarboni trile;2,2,2-tris(fluoranyl)ethanoic acid" }, { 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 "4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)benzonitrile;2,2, 2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H7BrN4.C2HF3O2/c14-10-5-11-13(16-7-10)18-12(17 -11)9-3-1-8(6-15)2-4-9;3-2(4,5)1(6)7/h1-5,7H,(H,16,17,18);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YUPIQCHCJTVSJP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "411.97827" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H8BrF3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "413.15" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C#N)C2=NC3=C(N2)C=C(C=N3)Br.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C#N)C2=NC3=C(N2)C=C(C=N3)Br.C(=O)(C(F)(F)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "411.97827" } }, 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 2, tautomers -1 } } }