PC-Compounds ::= { { id { id cid 6321422 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { br, br, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, 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, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 3, value 1 }, { aid 4, value 1 } } }, bonds { aid1 { 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 11, 13, 17, 12, 14, 18, 7, 9, 13, 8, 10, 14, 8, 11, 15, 12, 16, 21, 22, 19, 20, 27, 29, 28, 30, 23, 37, 24, 38, 25, 39, 26, 40, 41, 42, 43, 44, 45, 46, 25, 47, 26, 48, 49, 50, 31, 51, 32, 52, 33, 53, 34, 54, 35, 55, 36, 56, 35, 57, 36, 58, 59, 60 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 5, right 8, rtop 6, rbottom -1, parity opposite, type planar } }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 94164, 10, -4 }, { 94164, 10, -4 }, { 31757, 10, -4 }, { 2269, 10, -3 }, { 31687, 10, -4 }, { 32152, 10, -4 }, { 2858, 10, -3 }, { 35259, 10, -4 }, { 41149, 10, -4 }, { 37988, 10, -4 }, { 41192, 10, -4 }, { 32152, 10, -4 }, { 25851, 10, -4 }, { 2269, 10, -3 }, { 49219, 10, -4 }, { 47988, 10, -4 }, { 27721, 10, -4 }, { 1403, 10, -3 }, { 15909, 10, -4 }, { 1403, 10, -3 }, { 49313, 10, -4 }, { 35259, 10, -4 }, { 17779, 10, -4 }, { 5369, 10, -4 }, { 11873, 10, -4 }, { 5369, 10, -4 }, { 48139, 10, -4 }, { 52988, 10, -4 }, { 58368, 10, -4 }, { 52988, 10, -4 }, { 56209, 10, -4 }, { 62988, 10, -4 }, { 66438, 10, -4 }, { 62988, 10, -4 }, { 65358, 10, -4 }, { 67988, 10, -4 }, { 31383, 10, -4 }, { 1403, 10, -3 }, { 12248, 10, -4 }, { 1403, 10, -3 }, { 45694, 10, -4 }, { 54347, 10, -4 }, { 52931, 10, -4 }, { 41152, 10, -4 }, { 37185, 10, -4 }, { 29366, 10, -4 }, { 15277, 10, -4 }, { 0, 10, 0 }, { 571, 10, -3 }, { 0, 10, 0 }, { 42466, 10, -4 }, { 49888, 10, -4 }, { 59038, 10, -4 }, { 49888, 10, -4 }, { 5554, 10, -3 }, { 66088, 10, -4 }, { 72111, 10, -4 }, { 66088, 10, -4 }, { 70362, 10, -4 }, { 74188, 10, -4 } }, y { { 54971, 10, -4 }, { 30001, 10, -4 }, { 15902, 10, -4 }, { 7152, 10, -3 }, { 32019, 10, -4 }, { 58472, 10, -4 }, { 41524, 10, -4 }, { 48967, 10, -4 }, { 28972, 10, -4 }, { 6652, 10, -3 }, { 19031, 10, -4 }, { 74567, 10, -4 }, { 23972, 10, -4 }, { 6152, 10, -3 }, { 34877, 10, -4 }, { 6652, 10, -3 }, { 6752, 10, -4 }, { 7652, 10, -3 }, { 22892, 10, -4 }, { 5652, 10, -3 }, { 13195, 10, -4 }, { 84072, 10, -4 }, { 5673, 10, -4 }, { 7152, 10, -3 }, { 13742, 10, -4 }, { 6152, 10, -3 }, { 44819, 10, -4 }, { 57859, 10, -4 }, { 30842, 10, -4 }, { 7518, 10, -3 }, { 50725, 10, -4 }, { 57859, 10, -4 }, { 36748, 10, -4 }, { 7518, 10, -3 }, { 46689, 10, -4 }, { 6652, 10, -3 }, { 1749, 10, -4 }, { 8272, 10, -3 }, { 27895, 10, -4 }, { 5032, 10, -3 }, { 816, 10, -3 }, { 9577, 10, -4 }, { 1823, 10, -3 }, { 82146, 10, -4 }, { 89965, 10, -4 }, { 85998, 10, -4 }, { 0, 10, 0 }, { 7462, 10, -3 }, { 13073, 10, -4 }, { 5842, 10, -3 }, { 47321, 10, -4 }, { 5249, 10, -3 }, { 24678, 10, -4 }, { 80549, 10, -4 }, { 56889, 10, -4 }, { 5249, 10, -3 }, { 34245, 10, -4 }, { 80549, 10, -4 }, { 50351, 10, -4 }, { 6652, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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, 4, 5, 5, 6, 6, 9, 10, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 23, 24, 27, 28, 29, 30, 31, 32, 33, 34 }, aid2 { 11, 13, 17, 12, 14, 18, 9, 13, 10, 14, 11, 12, 19, 20, 27, 29, 28, 30, 23, 24, 25, 26, 25, 26, 31, 32, 33, 34, 35, 36, 35, 36 } } } } } }, 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 { 643, 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 4 }, { 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371E07B8000001800000000000000000000000162C000003C78 8100000000005801FE00001C00080000000C08C11F043FB09F0C1800A2033667640082842D3112 A01DD8203874988868E2C09991942008688002C8C8271080800E00000000000000000000000000 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 "(E)-bis(3-methyl-2-phenyl-imidazo[1,2-a]pyridin-4-ium-1-yl )diazene;dibromide" }, { 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 "(E)-bis(3-methyl-2-phenyl-1-imidazo[1,2-a]pyridin-4-iumyl) diazene;dibromide" }, { 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 "(E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-iu m-1-yl)diazene;dibromide" }, { 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 "(E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl) diazene;dibromide" }, { 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 "(E)-bis(3-methyl-2-phenyl-imidazo[1,2-a]pyridin-4-ium-1-yl )diazene;dibromide" }, { 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 "(E)-bis(3-methyl-2-phenyl-imidazo[1,2-a]pyridin-4-ium-1-yl )diazene;dibromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H24N6.2BrH/c1-21-27(23-13-5-3-6-14-23)33(25-17 -9-11-19-31(21)25)29-30-34-26-18-10-12-20-32(26)22(2)28(34)24-15-7-4-8-16-24;; /h3-20H,1-2H3;2*1H/q+2;;/p-2/b30-29+;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LBOZSXSPRGACHC-NFOZGECASA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "604.04087" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H24Br2N6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "604.3" }, { 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(N(C2=CC=CC=[N+]12)N=NN3C4=CC=CC=[N+]4C(=C3C5=CC=CC=C 5)C)C6=CC=CC=C6.[Br-].[Br-]" }, { 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(N(C2=CC=CC=[N+]12)/N=N/N3C4=CC=CC=[N+]4C(=C3C5=CC=CC =C5)C)C6=CC=CC=C6.[Br-].[Br-]" }, { 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 { 428, 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 "602.04292" } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }