PC-Compounds ::= { { id { id cid 6093832 }, 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, br, br, al, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 4, 4, 4, 17, 20, 18, 21, 19, 22, 11, 14, 23, 12, 15, 24, 13, 16, 25, 17, 26, 18, 27, 19, 28, 20, 29, 21, 30, 22, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 1403, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 1403, 10, -3 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 1403, 10, -3 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 5369, 10, -4 }, { 53429, 10, -4 }, { 53429, 10, -4 }, { 2269, 10, -3 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 5369, 10, -4 }, { 53429, 10, -4 }, { 53429, 10, -4 }, { 2269, 10, -3 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 1403, 10, -3 }, { 76118, 10, -4 }, { 76118, 10, -4 }, { 0, 10, 0 }, { 48059, 10, -4 }, { 48059, 10, -4 }, { 28059, 10, -4 }, { 76118, 10, -4 }, { 76118, 10, -4 }, { 0, 10, 0 }, { 48059, 10, -4 }, { 48059, 10, -4 }, { 28059, 10, -4 } }, y { { 56, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { 156, 10, -2 }, { 0, 10, 0 }, { 462, 10, -2 }, { 406, 10, -2 }, { 2, 10, 0 }, { 662, 10, -2 }, { 606, 10, -2 }, { 15, 10, -1 }, { 612, 10, -2 }, { 556, 10, -2 }, { 15, 10, -1 }, { 612, 10, -2 }, { 556, 10, -2 }, { 5, 10, -1 }, { 512, 10, -2 }, { 456, 10, -2 }, { 5, 10, -1 }, { 512, 10, -2 }, { 456, 10, -2 }, { 262, 10, -2 }, { 724, 10, -2 }, { 668, 10, -2 }, { 181, 10, -2 }, { 643, 10, -2 }, { 587, 10, -2 }, { 181, 10, -2 }, { 643, 10, -2 }, { 587, 10, -2 }, { 19, 10, -2 }, { 481, 10, -2 }, { 425, 10, -2 }, { 19, 10, -2 }, { 481, 10, -2 }, { 425, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16 }, aid2 { 17, 20, 18, 21, 19, 22, 11, 14, 12, 15, 13, 16, 17, 18, 19, 20, 21, 22 } } } } } }, 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 { 389, 10, -1 } }, { 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 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 '00000371C07300000018100000000000000000000000000000002C58 B000000000000001F800001C00000000000800C112043C8092081000A000306744008280203102 2008D8203864980820E2C09191842008608000C8C8061000000000000000000000000000000000 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 "pyridine;tribromoalumane" }, { 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 "pyridine;tribromoalumane" }, { 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 "pyridine;tribromoalumane" }, { 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 "pyridine;tribromoalumane" }, { 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 "pyridine;tris(bromanyl)alumane" }, { 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 "pyridine;tribromoalumane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/3C5H5N.Al.3BrH/c3*1-2-4-6-5-3-1;;;;/h3*1-5H;;3*1H /q;;;+3;;;/p-3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BJAHONWSHMIAPO-UHFFFAOYSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "502.86110" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H15AlBr3N3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "504.0" }, { 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=NC=C1.C1=CC=NC=C1.C1=CC=NC=C1.[Al](Br)(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 "C1=CC=NC=C1.C1=CC=NC=C1.C1=CC=NC=C1.[Al](Br)(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 { 387, 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 "500.86315" } }, count { heavy-atom 22, 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 4, tautomers -1 } } }