PC-Compounds ::= { { id { id cid 6794 }, 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 }, element { br, br, n, n, c, c, c, c, c, c, c, c, c, c, c, c, 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, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 5, 7, 9, 6, 8, 10, 6, 17, 18, 19, 20, 8, 11, 12, 13, 21, 14, 22, 15, 23, 16, 24, 15, 25, 16, 26, 27, 28 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 0, 10, 0 }, { 50705, 10, -4 }, { 66328, 10, -4 }, { 49008, 10, -4 }, { 66328, 10, -4 }, { 57668, 10, -4 }, { 57668, 10, -4 }, { 49008, 10, -4 }, { 75428, 10, -4 }, { 40068, 10, -4 }, { 57508, 10, -4 }, { 40068, 10, -4 }, { 75509, 10, -4 }, { 31008, 10, -4 }, { 66488, 10, -4 }, { 31008, 10, -4 }, { 68449, 10, -4 }, { 72434, 10, -4 }, { 53683, 10, -4 }, { 61654, 10, -4 }, { 80762, 10, -4 }, { 4014, 10, -3 }, { 52103, 10, -4 }, { 4014, 10, -3 }, { 8089, 10, -3 }, { 2565, 10, -3 }, { 66464, 10, -4 }, { 2565, 10, -3 } }, y { { 3448, 10, -3 }, { 0, 10, 0 }, { 47197, 10, -4 }, { 37197, 10, -4 }, { 37197, 10, -4 }, { 32197, 10, -4 }, { 52197, 10, -4 }, { 47197, 10, -4 }, { 52265, 10, -4 }, { 3185, 10, -3 }, { 62612, 10, -4 }, { 52543, 10, -4 }, { 62681, 10, -4 }, { 36988, 10, -4 }, { 67889, 10, -4 }, { 47405, 10, -4 }, { 31371, 10, -4 }, { 38273, 10, -4 }, { 27447, 10, -4 }, { 27447, 10, -4 }, { 49103, 10, -4 }, { 2565, 10, -3 }, { 6565, 10, -3 }, { 58743, 10, -4 }, { 6576, 10, -3 }, { 33868, 10, -4 }, { 74089, 10, -4 }, { 50526, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 7, 8, 9, 10, 11, 12, 13, 14 }, aid2 { 7, 9, 8, 10, 11, 12, 13, 14, 15, 16, 15, 16 } } } } } }, 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 { 183, 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 2 }, { 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 0 }, { 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 '00000371C07300000018000000000000000000000000000000002C58 B0000000000000B1E000001C00000000000808C116043C80930C1000A001346744008280203102 2008D8203864980860E2C09191942008608000C8C8071080800000000000000000000000000000 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 "7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10, 12-hexaene;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 "7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10, 12-hexaene;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 "7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14 ),2,4,6,10,12-hexaene;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 "7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10, 12-hexaene;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 "7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10, 12-hexaene;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 "7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10, 12-hexaene;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/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11( 13)5-1;;/h1-8H,9-10H2;2*1H/q+2;;/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ODPOAESBSUKMHD-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "343.93467" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H12Br2N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "344.04" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[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 "C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[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 { 78, 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 "341.93672" } }, count { heavy-atom 16, 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 3, tautomers -1 } } }