PC-Compounds ::= { { id { id cid 4551 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { br, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 13, 13, 14, 15 }, aid2 { 14, 9, 10, 6, 12, 12, 7, 8, 12, 8, 9, 11, 10, 13, 16, 17, 14, 18, 15, 19, 15, 20 }, order { single, single, single, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { 5274, 10, -3 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 22729, 10, -4 }, { 35298, 10, -4 }, { 25836, 10, -4 }, { 43958, 10, -4 }, { 35298, 10, -4 }, { 52619, 10, -4 }, { 43958, 10, -4 }, { 43798, 10, -4 }, { 25836, 10, -4 }, { 61719, 10, -4 }, { 52778, 10, -4 }, { 61799, 10, -4 }, { 39973, 10, -4 }, { 47944, 10, -4 }, { 38393, 10, -4 }, { 67052, 10, -4 }, { 6718, 10, -3 } }, y { { 22846, 10, -4 }, { -17846, 10, -4 }, { -12846, 10, -4 }, { 4706, 10, -4 }, { -7846, 10, -4 }, { -20894, 10, -4 }, { -2846, 10, -4 }, { -17846, 10, -4 }, { -7846, 10, -4 }, { -22846, 10, -4 }, { 7569, 10, -4 }, { -4799, 10, -4 }, { -2778, 10, -4 }, { 12846, 10, -4 }, { 7638, 10, -4 }, { -27596, 10, -4 }, { -27596, 10, -4 }, { 10607, 10, -4 }, { -594, 10, -3 }, { 10718, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 7, 7, 9, 11, 13, 14 }, aid2 { 6, 12, 8, 12, 8, 9, 11, 13, 14, 15, 15 } } } } } }, 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 { 333, 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 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 '00000371807330000010000000000000000000000001000000003C40 00000000000040B10000001E0044000001A80CA1900231CE83100400A800266278048208002122 04098800176CA80E2622C4B99B873828E4C411D8EA179040000000100000010010000020000002 002000000000000000'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 "8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one" }, { 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 "8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one" }, { 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 "8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin- 1-one" }, { 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 "8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one" }, { 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 "8-bromanyl-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one" }, { 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 "8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9( 12)13/h1-3H,4H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MUDRLQRJCGJJTB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "267.94835" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H5BrN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "269.05" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=NOC(=O)N2C3=C(O1)C=CC(=C3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=NOC(=O)N2C3=C(O1)C=CC(=C3)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 { 511, 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 "267.94835" } }, count { heavy-atom 15, 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 2 } } }