PC-Compounds ::= { { id { id cid 56643205 }, 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 }, element { br, s, f, f, f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 26 }, aid2 { 20, 13, 14, 26, 26, 26, 27, 37, 27, 12, 14, 30, 14, 16, 16, 23, 25, 16, 17, 15, 28, 29, 18, 19, 20, 31, 21, 25, 22, 32, 23, 24, 33, 24, 34, 35, 36, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, triple, double, single, single, single, single, single, double, double, single, double, single, single, 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 }, conformers { { x { { 0, 10, 0 }, { 51279, 10, -4 }, { 34225, 10, -4 }, { 30564, 10, -4 }, { 44225, 10, -4 }, { 56545, 10, -4 }, { 47885, 10, -4 }, { 35443, 10, -4 }, { 35443, 10, -4 }, { 1732, 10, -3 }, { 61279, 10, -4 }, { 25981, 10, -4 }, { 56279, 10, -4 }, { 41279, 10, -4 }, { 66279, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 71279, 10, -4 }, { 71279, 10, -4 }, { 866, 10, -3 }, { 81279, 10, -4 }, { 81279, 10, -4 }, { 866, 10, -3 }, { 86279, 10, -4 }, { 66279, 10, -4 }, { 39225, 10, -4 }, { 47885, 10, -4 }, { 50453, 10, -4 }, { 57356, 10, -4 }, { 37369, 10, -4 }, { 1732, 10, -3 }, { 68179, 10, -4 }, { 84379, 10, -4 }, { 84379, 10, -4 }, { 3291, 10, -4 }, { 92479, 10, -4 }, { 61915, 10, -4 } }, y { { 44641, 10, -4 }, { 34641, 10, -4 }, { 88145, 10, -4 }, { 74484, 10, -4 }, { 70824, 10, -4 }, { 79484, 10, -4 }, { 94484, 10, -4 }, { 42688, 10, -4 }, { 26594, 10, -4 }, { 24641, 10, -4 }, { 0, 10, 0 }, { 39641, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 29641, 10, -4 }, { 44641, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 39641, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 29641, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 79484, 10, -4 }, { 84484, 10, -4 }, { 2386, 10, -3 }, { 19875, 10, -4 }, { 48582, 10, -4 }, { 50841, 10, -4 }, { 4001, 10, -3 }, { 11951, 10, -4 }, { 4001, 10, -3 }, { 26541, 10, -4 }, { 25981, 10, -4 }, { 82584, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 12, 12, 15, 15, 17, 18, 19, 20, 21, 22 }, aid2 { 12, 14, 14, 16, 16, 23, 16, 17, 18, 19, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 468, 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 9 }, { 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 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 '00000371C07BB1804010000000000000000000000001600000003C40 0000000000005801FC00001F0450080001AC08C5DF14BDF8BEC99208B80736F76C00A2D22DF112 B409D9203874B888E8E2E09991942008689002C8CA3F1080800E80000000001000000000000000 200000000000000000'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-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]b enzonitrile;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 "2021.05.07" }, value sval "2-[[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)thio]methyl]ben zonitrile;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 "2021.05.07" }, value sval "2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylm ethyl]benzonitrile;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 "2021.05.07" }, value sval "2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]b enzonitrile;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 "2021.05.07" }, value sval "2-[(6-bromanyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethy l]benzenecarbonitrile;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 "2021.05.07" }, value sval "2-[[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)thio]methyl]ben zonitrile;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H9BrN4S.C2HF3O2/c15-11-5-12-13(17-7-11)19-14(1 8-12)20-8-10-4-2-1-3-9(10)6-16;3-2(4,5)1(6)7/h1-5,7H,8H2,(H,17,18,19);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VXMPCWHKWBVHDE-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 "457.96599" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H10BrF3N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "459.2" }, { 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)CSC2=NC3=C(N2)C=C(C=N3)Br)C#N.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 "2021.05.07" }, value sval "C1=CC=C(C(=C1)CSC2=NC3=C(N2)C=C(C=N3)Br)C#N.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 "2021.05.07" }, value fval { 128, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.96599" } }, count { heavy-atom 27, 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 } } }