PC-Compounds ::= { { id { id cid 7314659 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 7, 31, 8, 12, 7, 8, 9, 10, 14, 15, 12, 11, 13, 21, 11, 22, 23, 16, 17, 18, 24, 19, 25, 17, 26, 27, 20, 28, 20, 29, 30 }, order { single, single, single, double, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 6, lbottom 22, right 11, rtop 23, rbottom 8, 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 }, conformers { { x { { 25593, 10, -4 }, { 43802, 10, -4 }, { 56906, 10, -4 }, { 25593, 10, -4 }, { 41906, 10, -4 }, { 71906, 10, -4 }, { 37568, 10, -4 }, { 51906, 10, -4 }, { 37568, 10, -4 }, { 66906, 10, -4 }, { 56906, 10, -4 }, { 27818, 10, -4 }, { 27818, 10, -4 }, { 66906, 10, -4 }, { 81906, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 71906, 10, -4 }, { 86906, 10, -4 }, { 81906, 10, -4 }, { 41433, 10, -4 }, { 70006, 10, -4 }, { 53806, 10, -4 }, { 60706, 10, -4 }, { 85006, 10, -4 }, { 14414, 10, -4 }, { 14414, 10, -4 }, { 68806, 10, -4 }, { 93106, 10, -4 }, { 85006, 10, -4 }, { 41537, 10, -4 } }, y { { 14963, 10, -4 }, { -22849, 10, -4 }, { -14681, 10, -4 }, { -27005, 10, -4 }, { -6021, 10, -4 }, { 113, 10, -2 }, { -1503, 10, -3 }, { -6021, 10, -4 }, { 2989, 10, -4 }, { 2639, 10, -4 }, { 2639, 10, -4 }, { -17256, 10, -4 }, { 5214, 10, -4 }, { 1996, 10, -3 }, { 113, 10, -2 }, { -11021, 10, -4 }, { -1021, 10, -4 }, { 2862, 10, -3 }, { 1996, 10, -3 }, { 2862, 10, -3 }, { 7836, 10, -4 }, { -273, 10, -3 }, { 8009, 10, -4 }, { 1996, 10, -3 }, { 593, 10, -3 }, { -13711, 10, -4 }, { 1669, 10, -4 }, { 3399, 10, -3 }, { 1996, 10, -3 }, { 3399, 10, -3 }, { -2862, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 9, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 7, 9, 14, 15, 12, 13, 16, 17, 18, 19, 17, 20, 20 } } } } } }, 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 { 532, 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 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 1 }, { 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 3 }, { 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 '00000371C07830000010000000000000000000000000000000003000 00000400000000010000001A00400800018C048098003000800002008802A05200020200002020 000888014000C808202280111080600020C0000889870080000E00000000000000000000000000 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 "5-bromo-2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]cyclohepta-2 ,4,6-trien-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 "5-bromo-2-hydroxy-3-[(E)-1-oxo-3-phenylprop-2-enyl]-1-cycl ohepta-2,4,6-trienone" }, { 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 "5-bromo-2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]cyclo hepta-2,4,6-trien-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 "5-bromo-2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]cyclohepta-2 ,4,6-trien-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 "5-bromanyl-2-oxidanyl-3-[(E)-3-phenylprop-2-enoyl]cyclohep ta-2,4,6-trien-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 "5-bromo-2-hydroxy-3-[(E)-3-phenylacryloyl]cyclohepta-2,4,6 -trien-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/C16H11BrO3/c17-12-7-9-15(19)16(20)13(10-12)14(18) 8-6-11-4-2-1-3-5-11/h1-10H,(H,19,20)/b8-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XKZOSKRQFRGZQG-SOFGYWHQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "329.98916" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H11BrO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "331.16" }, { 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=C(C=C1)C=CC(=O)C2=C(C(=O)C=CC(=C2)Br)O" }, { 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=C(C=C1)/C=C/C(=O)C2=C(C(=O)C=CC(=C2)Br)O" }, { 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 { 544, 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 "329.98916" } }, count { heavy-atom 20, 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 1, tautomers -1 } } }