PC-Compounds ::= { { id { id cid 68842907 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 41, 41, 41 }, aid2 { 14, 24, 17, 26, 25, 41, 16, 22, 56, 18, 27, 57, 30, 58, 39, 62, 40, 63, 14, 16, 21, 16, 19, 24, 17, 18, 22, 23, 18, 20, 26, 28, 31, 32, 33, 34, 25, 42, 29, 27, 43, 44, 27, 45, 30, 46, 30, 47, 35, 48, 36, 49, 37, 50, 38, 51, 39, 52, 39, 53, 40, 54, 40, 55, 59, 60, 61 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, 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, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 41463, 10, -4 }, { 38382, 10, -4 }, { 6161, 10, -4 }, { 41463, 10, -4 }, { 20898, 10, -4 }, { 38382, 10, -4 }, { 6161, 10, -4 }, { 3081, 10, -4 }, { 84764, 10, -4 }, { 81683, 10, -4 }, { 32802, 10, -4 }, { 50123, 10, -4 }, { 29722, 10, -4 }, { 32802, 10, -4 }, { 47042, 10, -4 }, { 41463, 10, -4 }, { 29722, 10, -4 }, { 38382, 10, -4 }, { 58783, 10, -4 }, { 55702, 10, -4 }, { 23863, 10, -4 }, { 20782, 10, -4 }, { 23863, 10, -4 }, { 50123, 10, -4 }, { 14802, 10, -4 }, { 47042, 10, -4 }, { 14802, 10, -4 }, { 20782, 10, -4 }, { 11722, 10, -4 }, { 11722, 10, -4 }, { 58783, 10, -4 }, { 67443, 10, -4 }, { 64363, 10, -4 }, { 55702, 10, -4 }, { 67443, 10, -4 }, { 76104, 10, -4 }, { 73023, 10, -4 }, { 64363, 10, -4 }, { 76104, 10, -4 }, { 73023, 10, -4 }, { 62, 10, -2 }, { 23935, 10, -4 }, { 23935, 10, -4 }, { 55492, 10, -4 }, { 52412, 10, -4 }, { 20854, 10, -4 }, { 6364, 10, -4 }, { 53414, 10, -4 }, { 67443, 10, -4 }, { 64363, 10, -4 }, { 50333, 10, -4 }, { 67443, 10, -4 }, { 81473, 10, -4 }, { 78392, 10, -4 }, { 64363, 10, -4 }, { 15565, 10, -4 }, { 6185, 10, -4 }, { 3105, 10, -4 }, { 124, 10, -2 }, { 6224, 10, -4 }, { 0, 10, 0 }, { 90133, 10, -4 }, { 87053, 10, -4 } }, y { { 6546, 10, -4 }, { 74477, 10, -4 }, { 26788, 10, -4 }, { 36546, 10, -4 }, { 104823, 10, -4 }, { 104477, 10, -4 }, { 6305, 10, -4 }, { 74236, 10, -4 }, { 41546, 10, -4 }, { 109477, 10, -4 }, { 21546, 10, -4 }, { 21546, 10, -4 }, { 89477, 10, -4 }, { 11546, 10, -4 }, { 89477, 10, -4 }, { 26546, 10, -4 }, { 79477, 10, -4 }, { 94477, 10, -4 }, { 26546, 10, -4 }, { 94477, 10, -4 }, { 26893, 10, -4 }, { 94824, 10, -4 }, { 62, 10, -2 }, { 11546, 10, -4 }, { 21754, 10, -4 }, { 79477, 10, -4 }, { 11338, 10, -4 }, { 74131, 10, -4 }, { 89686, 10, -4 }, { 79269, 10, -4 }, { 36546, 10, -4 }, { 21546, 10, -4 }, { 89477, 10, -4 }, { 104477, 10, -4 }, { 41546, 10, -4 }, { 26546, 10, -4 }, { 94477, 10, -4 }, { 109477, 10, -4 }, { 36546, 10, -4 }, { 104477, 10, -4 }, { 36788, 10, -4 }, { 33092, 10, -4 }, { 0, 10, 0 }, { 8446, 10, -4 }, { 76377, 10, -4 }, { 67931, 10, -4 }, { 92806, 10, -4 }, { 39646, 10, -4 }, { 15346, 10, -4 }, { 83277, 10, -4 }, { 107577, 10, -4 }, { 47746, 10, -4 }, { 23446, 10, -4 }, { 91377, 10, -4 }, { 115677, 10, -4 }, { 107985, 10, -4 }, { 105, 10, -4 }, { 68036, 10, -4 }, { 36764, 10, -4 }, { 42988, 10, -4 }, { 36812, 10, -4 }, { 38446, 10, -4 }, { 106377, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 17, 19, 19, 20, 20, 21, 22, 23, 25, 28, 29, 31, 32, 33, 34, 35, 36, 37, 38 }, aid2 { 14, 24, 17, 26, 14, 16, 21, 16, 24, 17, 18, 22, 23, 18, 26, 28, 31, 32, 33, 34, 25, 29, 27, 27, 30, 30, 35, 36, 37, 38, 39, 39, 40, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 835, 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 10 }, { 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 5 }, { 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 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 "2021.05.07" }, value binary '00000371E0783C000000000000000000000000000000000000003060 C1820000000000815400001A00000800000C04A098023206800006008802A05200000208002420 000888010688C80D273686351A80716325E0150BB987CAECFCCE21000108000840004200021000 108000000000000000'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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3 -(4-hydroxyphenyl)-6-methoxy-chromen-4-one" }, { 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 "5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;7-hyd roxy-3-(4-hydroxyphenyl)-6-methoxy-1-benzopyran-4-one" }, { 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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3 -(4-hydroxyphenyl)-6-methoxychromen-4-one" }, { 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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3 -(4-hydroxyphenyl)-6-methoxychromen-4-one" }, { 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 "3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;3-(4-hy droxyphenyl)-6-methoxy-7-oxidanyl-chromen-4-one" }, { 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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromone;7-hydroxy-3-(4-h ydroxyphenyl)-6-methoxy-chromone" }, { 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.C15H10O5/c1-20-15-6-11-14(7-13(15)18)21- 8-12(16(11)19)9-2-4-10(17)5-3-9;16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14 (13)15(11)19/h2-8,17-18H,1H3;1-7,16-18H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KNFTVJIZSAVTAN-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "554.12129689" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H22O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "554.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O.C1=CC(=CC=C1 C2=COC3=CC(=CC(=C3C2=O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O.C1=CC(=CC=C1 C2=COC3=CC(=CC(=C3C2=O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 163, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "554.12129689" } }, count { heavy-atom 41, 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 2, tautomers -1 } } }