PC-Compounds ::= { { id { id cid 5735038 }, 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, 38, 39, 40, 41 }, element { br, o, o, o, o, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 19, 8, 22, 23, 26, 10, 22, 8, 10, 11, 12, 13, 14, 18, 15, 16, 21, 17, 19, 27, 15, 28, 16, 29, 17, 30, 31, 32, 34, 20, 33, 20, 35, 36, 37, 38, 23, 24, 25, 39, 26, 40, 41 }, order { single, single, single, single, single, double, double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 14, ltop 7, lbottom 30, right 17, rtop 34, rbottom 10, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 87788, 10, -4 }, { 53147, 10, -4 }, { 26691, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 70468, 10, -4 }, { 87788, 10, -4 }, { 61808, 10, -4 }, { 105109, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 96448, 10, -4 }, { 87788, 10, -4 }, { 79128, 10, -4 }, { 105109, 10, -4 }, { 96448, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 113769, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 84497, 10, -4 }, { 96448, 10, -4 }, { 82419, 10, -4 }, { 73759, 10, -4 }, { 110478, 10, -4 }, { 96448, 10, -4 }, { 56438, 10, -4 }, { 84497, 10, -4 }, { 70468, 10, -4 }, { 116869, 10, -4 }, { 119138, 10, -4 }, { 110669, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 } }, y { { -325, 10, -2 }, { -125, 10, -2 }, { -16567, 10, -4 }, { 25, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -2555, 10, -4 }, { -476, 10, -4 }, { -9136, 10, -4 }, { -144, 10, -2 }, { 63, 10, -2 }, { 306, 10, -2 }, { 156, 10, -2 }, { 144, 10, -2 }, { 387, 10, -2 }, { -306, 10, -2 }, { -6, 10, -2 }, { -387, 10, -2 }, { 27131, 10, -4 }, { 356, 10, -2 }, { 37869, 10, -4 }, { 1594, 10, -4 }, { 5188, 10, -4 }, { -9784, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 7, 8, 9, 9, 11, 12, 13, 18, 19, 23, 24, 25 }, aid2 { 23, 26, 8, 11, 12, 13, 18, 15, 16, 19, 15, 16, 20, 20, 24, 25, 26 } } } } } }, 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 { 524, 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 6 }, { 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 '00000371C07838000010000000000000000000000001200000003060 0000000000000001D000001A0040000001AC04A09802320E800004408802A8D288020208002420 040888014608E80D263684351E823B60A4E0110AAB9788EEA88E40100010000800008020002000 100000000000000000'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 "[4-bromo-2-[(E)-3-(p-tolyl)prop-2-enoyl]phenyl] furan-2-carboxylate" }, { 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 "2-furancarboxylic acid [4-bromo-2-[(E)-3-(4-methylphenyl)-1-oxoprop-2-enyl]phenyl] ester" }, { 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 "[4-bromo-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]phen yl] furan-2-carboxylate" }, { 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 "[4-bromo-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] furan-2-carboxylate" }, { 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 "[4-bromanyl-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] furan-2-carboxylate" }, { 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 "furan-2-carboxylic acid [4-bromo-2-[(E)-3-(p-tolyl)acryloyl]phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H15BrO4/c1-14-4-6-15(7-5-14)8-10-18(23)17-13-1 6(22)9-11-19(17)26-21(24)20-3-2-12-25-20/h2-13H,1H3/b10-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HTNFEIWELRNDAT-CSKARUKUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 56, 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 "410.01537" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H15BrO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "411.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C=CC(=O)C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CO3" }, { 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 { 565, 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 "410.01537" } }, count { heavy-atom 26, 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 } } }