PC-Compounds ::= { { id { id cid 2776281 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, element { br, n, n, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 9, 9, 10 }, aid2 { 8, 4, 8, 11, 5, 8, 5, 6, 7, 9, 12, 10, 13, 10, 14, 15 }, order { single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, conformers { { x { { 62619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -197, 10, -3 }, { 6077, 10, -4 }, { -10018, 10, -4 }, { 303, 10, -3 }, { -697, 10, -3 }, { 803, 10, -3 }, { -1197, 10, -3 }, { -197, 10, -3 }, { 303, 10, -3 }, { -697, 10, -3 }, { 1197, 10, -3 }, { 1423, 10, -3 }, { -1817, 10, -3 }, { 613, 10, -3 }, { -1007, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 6, 7, 9 }, aid2 { 4, 8, 5, 8, 5, 6, 7, 9, 10, 10 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value fval { 129, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value binary '00000371806300000010000000000000000000000001600000003000 0000000000005801F000001C0050000000180881160031D0B6C99000A0012462640082802DA112 A00999203074988868A2C0999194200868900248C8271000000000000000000000200000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "2-bromo-1H-benzimidazole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "2-bromo-1H-benzimidazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "2-bromo-1H-benzimidazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "2-bromanyl-1H-benzimidazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "2-bromo-1H-benzimidazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2016.09.28" }, value sval "InChI=1S/C7H5BrN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2016.09.28" }, value sval "PHPYXVIHDRDPDI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2016.09.28" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value fval { 195964, 10, -3 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value sval "C7H5BrN2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value fval { 197035, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2016.09.28" }, value sval "C1=CC=C2C(=C1)NC(=N2)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2016.09.28" }, value sval "C1=CC=C2C(=C1)NC(=N2)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value fval { 287, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value fval { 195964, 10, -3 } } }, count { heavy-atom 10, 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 1, tautomers 1 } } }