PC-Compounds ::= { { id { id cid 68963096 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 22, 24, 25, 25, 26, 27, 29, 29, 30, 31, 31, 32, 33, 33, 34, 34, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 45, 46, 46, 47, 47, 48, 49, 50, 50, 51, 51, 53, 53, 54, 54, 56, 56, 57, 57, 59, 59, 59 }, aid2 { 16, 30, 24, 32, 27, 37, 26, 83, 19, 23, 28, 35, 84, 52, 59, 44, 85, 48, 86, 55, 87, 58, 88, 16, 19, 26, 19, 21, 30, 31, 23, 25, 32, 23, 24, 33, 27, 28, 38, 39, 40, 28, 29, 37, 36, 41, 42, 34, 43, 46, 47, 60, 35, 61, 62, 45, 63, 35, 64, 44, 65, 66, 49, 67, 53, 68, 54, 69, 50, 70, 51, 71, 48, 72, 45, 73, 56, 74, 57, 75, 49, 76, 52, 77, 52, 78, 55, 79, 55, 80, 58, 81, 58, 82, 89, 90, 91 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91 }, conformers { { x { { 42322, 10, -4 }, { 40682, 10, -4 }, { 45013, 10, -4 }, { 24838, 10, -4 }, { 42322, 10, -4 }, { 40682, 10, -4 }, { 45013, 10, -4 }, { 7021, 10, -4 }, { 83984, 10, -4 }, { 5381, 10, -4 }, { 9711, 10, -4 }, { 85623, 10, -4 }, { 88314, 10, -4 }, { 33662, 10, -4 }, { 50982, 10, -4 }, { 33662, 10, -4 }, { 49343, 10, -4 }, { 32022, 10, -4 }, { 42322, 10, -4 }, { 36352, 10, -4 }, { 59642, 10, -4 }, { 53673, 10, -4 }, { 40682, 10, -4 }, { 32022, 10, -4 }, { 58003, 10, -4 }, { 24722, 10, -4 }, { 36352, 10, -4 }, { 45013, 10, -4 }, { 62333, 10, -4 }, { 50982, 10, -4 }, { 24722, 10, -4 }, { 49343, 10, -4 }, { 23083, 10, -4 }, { 15662, 10, -4 }, { 15662, 10, -4 }, { 23083, 10, -4 }, { 53673, 10, -4 }, { 27413, 10, -4 }, { 68303, 10, -4 }, { 59642, 10, -4 }, { 58003, 10, -4 }, { 66663, 10, -4 }, { 27413, 10, -4 }, { 14022, 10, -4 }, { 14022, 10, -4 }, { 70993, 10, -4 }, { 62333, 10, -4 }, { 18352, 10, -4 }, { 18352, 10, -4 }, { 66663, 10, -4 }, { 75324, 10, -4 }, { 75324, 10, -4 }, { 76963, 10, -4 }, { 68303, 10, -4 }, { 76963, 10, -4 }, { 79654, 10, -4 }, { 70993, 10, -4 }, { 79654, 10, -4 }, { 92644, 10, -4 }, { 56352, 10, -4 }, { 24794, 10, -4 }, { 54712, 10, -4 }, { 23154, 10, -4 }, { 10304, 10, -4 }, { 23154, 10, -4 }, { 59042, 10, -4 }, { 27485, 10, -4 }, { 68303, 10, -4 }, { 54273, 10, -4 }, { 52634, 10, -4 }, { 66663, 10, -4 }, { 27485, 10, -4 }, { 8665, 10, -4 }, { 70993, 10, -4 }, { 56964, 10, -4 }, { 12995, 10, -4 }, { 66663, 10, -4 }, { 80693, 10, -4 }, { 82332, 10, -4 }, { 68303, 10, -4 }, { 85023, 10, -4 }, { 70993, 10, -4 }, { 19505, 10, -4 }, { 7045, 10, -4 }, { 0, 10, 0 }, { 433, 10, -3 }, { 90993, 10, -4 }, { 93683, 10, -4 }, { 89544, 10, -4 }, { 98013, 10, -4 }, { 95744, 10, -4 } }, y { { 74484, 10, -4 }, { 6546, 10, -4 }, { 142423, 10, -4 }, { 10483, 10, -3 }, { 104485, 10, -4 }, { 36546, 10, -4 }, { 172423, 10, -4 }, { 74243, 10, -4 }, { 41546, 10, -4 }, { 6305, 10, -4 }, { 142181, 10, -4 }, { 109485, 10, -4 }, { 177423, 10, -4 }, { 89484, 10, -4 }, { 89484, 10, -4 }, { 79484, 10, -4 }, { 21546, 10, -4 }, { 21546, 10, -4 }, { 94484, 10, -4 }, { 157423, 10, -4 }, { 94484, 10, -4 }, { 157423, 10, -4 }, { 26546, 10, -4 }, { 11546, 10, -4 }, { 26546, 10, -4 }, { 94831, 10, -4 }, { 147423, 10, -4 }, { 162423, 10, -4 }, { 162423, 10, -4 }, { 79484, 10, -4 }, { 74138, 10, -4 }, { 11546, 10, -4 }, { 26893, 10, -4 }, { 89693, 10, -4 }, { 79276, 10, -4 }, { 62, 10, -2 }, { 147423, 10, -4 }, { 162769, 10, -4 }, { 89484, 10, -4 }, { 104485, 10, -4 }, { 36546, 10, -4 }, { 21546, 10, -4 }, { 142076, 10, -4 }, { 11338, 10, -4 }, { 21754, 10, -4 }, { 157423, 10, -4 }, { 172423, 10, -4 }, { 147215, 10, -4 }, { 157631, 10, -4 }, { 41546, 10, -4 }, { 26546, 10, -4 }, { 36546, 10, -4 }, { 94484, 10, -4 }, { 109485, 10, -4 }, { 104485, 10, -4 }, { 162423, 10, -4 }, { 177423, 10, -4 }, { 172423, 10, -4 }, { 36546, 10, -4 }, { 76384, 10, -4 }, { 67938, 10, -4 }, { 8446, 10, -4 }, { 33092, 10, -4 }, { 92813, 10, -4 }, { 0, 10, 0 }, { 144323, 10, -4 }, { 168969, 10, -4 }, { 83284, 10, -4 }, { 107585, 10, -4 }, { 39646, 10, -4 }, { 15346, 10, -4 }, { 135877, 10, -4 }, { 24875, 10, -4 }, { 151223, 10, -4 }, { 175523, 10, -4 }, { 160752, 10, -4 }, { 47746, 10, -4 }, { 23446, 10, -4 }, { 91384, 10, -4 }, { 115685, 10, -4 }, { 159323, 10, -4 }, { 183623, 10, -4 }, { 107992, 10, -4 }, { 68043, 10, -4 }, { 9384, 10, -4 }, { 145261, 10, -4 }, { 106385, 10, -4 }, { 174323, 10, -4 }, { 31177, 10, -4 }, { 33446, 10, -4 }, { 41916, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 24, 25, 25, 26, 27, 29, 29, 31, 33, 34, 36, 38, 39, 40, 41, 42, 43, 44, 46, 47, 48, 50, 51, 53, 54, 56, 57 }, aid2 { 16, 30, 24, 32, 27, 37, 16, 19, 26, 19, 30, 31, 23, 32, 23, 24, 33, 27, 28, 38, 39, 40, 28, 37, 36, 41, 42, 34, 43, 46, 47, 35, 45, 35, 44, 49, 53, 54, 50, 51, 48, 45, 56, 57, 49, 52, 52, 55, 55, 58, 58 } } } } } }, 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 { 119, 10, 1 } }, { 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 13 }, { 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 6 }, { 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 '00000371F07C3C000000000000000000000000000000000000003060 C1830000000000815400001A00000800000C04A098023206800006008802A05200000208002420 000888010608C80C273686351A80716025E01508B98788ECFCCE20000008000800004000001000 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 "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3 -(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)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)-1-benzopyran-4-one;7-hydroxy-3-(4-methoxyphenyl)-1-be nzopyran-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)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-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)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-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)-7-oxidanyl-chromen-4-one;3-(4-methoxyphenyl)-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)chromone;7-hydroxy-3-(4-methoxyphenyl)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/C16H12O4.C15H10O5.C15H10O4/c1-19-12-5-2-10(3-6-12 )14-9-20-15-8-11(17)4-7-13(15)16(14)18;16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-1 2(18)14(13)15(11)19;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h 2-9,17H,1H3;1-7,16-18H;1-8,16-17H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PSBOGAOJMYCRSE-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 "792.18429107" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C46H32O13" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "792.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O.C1=CC(=CC=C1C2=CO C3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)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=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O.C1=CC(=CC=C1C2=CO C3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)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 { 21, 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 "792.18429107" } }, count { heavy-atom 59, 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 3, tautomers -1 } } }