PC-Compounds ::= { { id { id cid 2001062 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21 }, aid2 { 7, 8, 12, 17, 15, 21, 9, 17, 7, 9, 11, 10, 9, 14, 12, 22, 13, 23, 13, 24, 15, 25, 18, 17, 20, 26, 27, 19, 28, 21, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 8, ltop 1, lbottom 9, right 14, rtop 15, rbottom 25, parity same, 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 }, conformers { { x { { 81424, 10, -4 }, { 45981, 10, -4 }, { 112205, 10, -4 }, { 8453, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 8726, 10, -3 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 9726, 10, -3 }, { 10226, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 98192, 10, -4 }, { 105624, 10, -4 }, { 2, 10, 0 }, { 114284, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 10036, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 92128, 10, -4 }, { 104976, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 119948, 10, -4 } }, y { { -458, 10, -3 }, { -6533, 10, -4 }, { -6238, 10, -4 }, { 2102, 10, -3 }, { 8467, 10, -4 }, { 8467, 10, -4 }, { -1533, 10, -4 }, { 3467, 10, -4 }, { 11515, 10, -4 }, { -6533, 10, -4 }, { 13467, 10, -4 }, { -1533, 10, -4 }, { 8467, 10, -4 }, { 3467, 10, -4 }, { -5193, 10, -4 }, { -6533, 10, -4 }, { -1533, 10, -4 }, { -14328, 10, -4 }, { -2102, 10, -3 }, { -1533, 10, -4 }, { -1602, 10, -3 }, { -12733, 10, -4 }, { 19667, 10, -4 }, { 11567, 10, -4 }, { 8837, 10, -4 }, { -11282, 10, -4 }, { -11282, 10, -4 }, { -15618, 10, -4 }, { -27186, 10, -4 }, { 3837, 10, -4 }, { 1567, 10, -4 }, { -6902, 10, -4 }, { -18542, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 10, 11, 12, 15, 18, 19 }, aid2 { 15, 21, 7, 11, 10, 12, 13, 13, 18, 19, 21 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 456, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 4 }, { 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 "2021.05.07" }, value binary '00000371C07838000000000000000000000000000001224000003000 0000000000004801C000001A00000000000C04A09802320E800004408802A8D288020208002420 000888014608C80C273684351E823B60A5E01508A98788ECACCE20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2Z)-2-(2-furylmethylene)-3-oxo-benzofuran-6-yl] propanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "propanoic acid [(2Z)-2-(2-furanylmethylidene)-3-oxo-6-benzofuranyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran- 6-yl] propanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] propanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2Z)-2-(furan-2-ylmethylidene)-3-oxidanylidene-1-benzofur an-6-yl] propanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "propionic acid [(2Z)-2-(2-furfurylidene)-3-keto-coumaran-6-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H12O5/c1-2-15(17)20-11-5-6-12-13(9-11)21-14(16 (12)18)8-10-4-3-7-19-10/h3-9H,2H2,1H3/b14-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MKNWMFNXCVCFLZ-ZSOIEALJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.06847348" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H12O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)OC1=CC2=C(C=C1)C(=O)C(=CC3=CC=CO3)O2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)OC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC=CO3)/O2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 657, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.06847348" } }, count { heavy-atom 21, 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 } } }