PC-Compounds ::= { { id { id cid 1996694 }, 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, 42, 43 }, element { o, o, o, o, o, n, c, 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, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28 }, aid2 { 8, 9, 13, 18, 10, 19, 28, 18, 26, 27, 8, 10, 12, 11, 10, 15, 13, 29, 14, 30, 14, 31, 16, 32, 21, 22, 18, 19, 20, 23, 24, 33, 26, 34, 27, 35, 25, 36, 25, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 1, lbottom 10, right 15, rtop 16, rbottom 32, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 90084, 10, -4 }, { 54641, 10, -4 }, { 93191, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 12092, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 9592, 10, -3 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 10592, 10, -3 }, { 11092, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 12092, 10, -3 }, { 10592, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 12592, 10, -3 }, { 11092, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 10902, 10, -3 }, { 4269, 10, -3 }, { 12402, 10, -3 }, { 9972, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 13212, 10, -3 }, { 10782, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -3833, 10, -4 }, { -5786, 10, -4 }, { 21767, 10, -4 }, { 9214, 10, -4 }, { 9214, 10, -4 }, { -21767, 10, -4 }, { 9214, 10, -4 }, { -786, 10, -4 }, { 4214, 10, -4 }, { 12261, 10, -4 }, { -5786, 10, -4 }, { 14214, 10, -4 }, { -786, 10, -4 }, { 9214, 10, -4 }, { 4214, 10, -4 }, { -4446, 10, -4 }, { -5786, 10, -4 }, { -786, 10, -4 }, { -786, 10, -4 }, { -15786, 10, -4 }, { -4446, 10, -4 }, { -13106, 10, -4 }, { -5786, 10, -4 }, { -20786, 10, -4 }, { -15786, 10, -4 }, { -13106, 10, -4 }, { -21767, 10, -4 }, { 14214, 10, -4 }, { -11986, 10, -4 }, { 20414, 10, -4 }, { 12314, 10, -4 }, { 9583, 10, -4 }, { -18886, 10, -4 }, { 923, 10, -4 }, { -13106, 10, -4 }, { -2686, 10, -4 }, { -26986, 10, -4 }, { -18886, 10, -4 }, { -13106, 10, -4 }, { -27136, 10, -4 }, { 19584, 10, -4 }, { 17314, 10, -4 }, { 8845, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 11, 12, 13, 16, 16, 17, 17, 19, 20, 21, 22, 23, 24 }, aid2 { 26, 27, 8, 12, 11, 13, 14, 14, 21, 22, 19, 20, 23, 24, 26, 27, 25, 25 } } } } } }, 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 { 612, 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 6 }, { 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 5 }, { 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 '00000371C07A38000000000000000000000000000001200000003C60 8000000000004801D000001E00000000000C04C19A063E8E92081400A802B0F74C028288203522 2008D8217E6CD80C2776C4B59F863B68E5E015C8E98798ECACCE20000008000800004000001000 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 "[(2Z)-3-oxo-2-(4-pyridylmethylene)benzofuran-6-yl] 2-methoxybenzoate" }, { 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-methoxybenzoic acid [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-6-benzofuranyl] 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 "[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofura n-6-yl] 2-methoxybenzoate" }, { 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 "[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 2-methoxybenzoate" }, { 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 "[(2Z)-3-oxidanylidene-2-(pyridin-4-ylmethylidene)-1-benzof uran-6-yl] 2-methoxybenzoate" }, { 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 "2-methoxybenzoic acid [(2Z)-3-keto-2-(4-pyridylmethylene)coumaran-6-yl] 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/C22H15NO5/c1-26-18-5-3-2-4-17(18)22(25)27-15-6-7- 16-19(13-15)28-20(21(16)24)12-14-8-10-23-11-9-14/h2-13H,1H3/b20-12-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AEWHVTGTVLCLPQ-NDENLUEZSA-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 "373.09502258" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H15NO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "373.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC=NC=C4)O3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1C(=O)OC2=CC3=C(C=C2)C(=O)/C(=C/C4=CC=NC=C4)/O3" }, { 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 { 747, 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 "373.09502258" } }, count { heavy-atom 28, 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 } } }