PC-Compounds ::= { { id { id cid 11562090 }, 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 }, element { 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, 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, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35 }, aid2 { 9, 10, 13, 45, 11, 16, 50, 29, 56, 30, 57, 36, 58, 9, 11, 13, 15, 12, 14, 14, 18, 19, 17, 37, 16, 38, 17, 39, 20, 40, 21, 41, 22, 42, 22, 43, 44, 25, 27, 28, 26, 31, 32, 26, 46, 47, 30, 48, 29, 49, 33, 33, 34, 51, 35, 52, 53, 36, 54, 36, 55 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 25, ltop 23, lbottom 46, right 26, rtop 47, rbottom 24, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 40682, 10, -4 }, { 23199, 10, -4 }, { 40682, 10, -4 }, { 5381, 10, -4 }, { 54982, 10, -4 }, { 20341, 10, -4 }, { 46322, 10, -4 }, { 32022, 10, -4 }, { 32022, 10, -4 }, { 49343, 10, -4 }, { 40682, 10, -4 }, { 58003, 10, -4 }, { 23083, 10, -4 }, { 49343, 10, -4 }, { 23083, 10, -4 }, { 14022, 10, -4 }, { 14022, 10, -4 }, { 66663, 10, -4 }, { 58003, 10, -4 }, { 75324, 10, -4 }, { 66663, 10, -4 }, { 75324, 10, -4 }, { 37662, 10, -4 }, { 46322, 10, -4 }, { 37662, 10, -4 }, { 46322, 10, -4 }, { 29002, 10, -4 }, { 46322, 10, -4 }, { 46322, 10, -4 }, { 29002, 10, -4 }, { 54982, 10, -4 }, { 37662, 10, -4 }, { 37662, 10, -4 }, { 54982, 10, -4 }, { 37662, 10, -4 }, { 46322, 10, -4 }, { 54712, 10, -4 }, { 23154, 10, -4 }, { 8665, 10, -4 }, { 66663, 10, -4 }, { 52634, 10, -4 }, { 80693, 10, -4 }, { 66663, 10, -4 }, { 80693, 10, -4 }, { 17865, 10, -4 }, { 32292, 10, -4 }, { 51691, 10, -4 }, { 23632, 10, -4 }, { 51691, 10, -4 }, { 0, 10, 0 }, { 60352, 10, -4 }, { 32292, 10, -4 }, { 37662, 10, -4 }, { 60352, 10, -4 }, { 32292, 10, -4 }, { 54982, 10, -4 }, { 20341, 10, -4 }, { 51691, 10, -4 } }, y { { 212, 10, -2 }, { 51546, 10, -4 }, { 512, 10, -2 }, { 20958, 10, -4 }, { 81015, 10, -4 }, { 81015, 10, -4 }, { 156015, 10, -4 }, { 362, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 41547, 10, -4 }, { 362, 10, -2 }, { 20853, 10, -4 }, { 25992, 10, -4 }, { 36408, 10, -4 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 101015, 10, -4 }, { 126015, 10, -4 }, { 111015, 10, -4 }, { 116015, 10, -4 }, { 96015, 10, -4 }, { 96015, 10, -4 }, { 86015, 10, -4 }, { 86015, 10, -4 }, { 131015, 10, -4 }, { 131015, 10, -4 }, { 81015, 10, -4 }, { 141015, 10, -4 }, { 141015, 10, -4 }, { 146015, 10, -4 }, { 393, 10, -2 }, { 14654, 10, -4 }, { 39529, 10, -4 }, { 324, 10, -2 }, { 81, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 54708, 10, -4 }, { 114115, 10, -4 }, { 112915, 10, -4 }, { 99115, 10, -4 }, { 99115, 10, -4 }, { 24038, 10, -4 }, { 127915, 10, -4 }, { 127915, 10, -4 }, { 74815, 10, -4 }, { 144115, 10, -4 }, { 144115, 10, -4 }, { 74815, 10, -4 }, { 74815, 10, -4 }, { 159115, 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 }, aid1 { 1, 1, 8, 8, 8, 9, 10, 11, 12, 12, 13, 15, 16, 18, 19, 20, 21, 23, 23, 24, 24, 27, 28, 29, 30, 31, 32, 34, 35 }, aid2 { 9, 10, 9, 11, 13, 15, 14, 14, 18, 19, 17, 16, 17, 20, 21, 22, 22, 27, 28, 31, 32, 30, 29, 33, 33, 34, 35, 36, 36 } } } } } }, 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 { 63, 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 "2021.10.14" }, value ival 7 }, { 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371E07838000000000000000000000000000000000000003060 C1820000000000815400001A00000800000C048098003006800006008802A05200000208002420 000888010608C80C273686351A827960A5E01508B90788ECBCCE20000108000800004000021000 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 "5,7-dihydroxy-2-phenyl-chromen-4-one;5-[(E)-2-(4-hydroxyph enyl)vinyl]benzene-1,3-diol" }, { 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 "5,7-dihydroxy-2-phenyl-1-benzopyran-4-one;5-[(E)-2-(4-hydr oxyphenyl)ethenyl]benzene-1,3-diol" }, { 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 "5,7-dihydroxy-2-phenylchromen-4-one;5-[(E)-2-(4-hyd roxyphenyl)ethenyl]benzene-1,3-diol" }, { 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 "5,7-dihydroxy-2-phenylchromen-4-one;5-[(E)-2-(4-hydroxyphe nyl)ethenyl]benzene-1,3-diol" }, { 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 "5,7-bis(oxidanyl)-2-phenyl-chromen-4-one;5-[(E)-2-(4-hydro xyphenyl)ethenyl]benzene-1,3-diol" }, { 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 "5,7-dihydroxy-2-phenyl-chromone;5-[(E)-2-(4-hydroxyphenyl) vinyl]resorcinol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H10O4.C14H12O3/c16-10-6-11(17)15-12(18)8-13(19 -14(15)7-10)9-4-2-1-3-5-9;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-8 ,16-17H;1-9,15-17H/b;2-1+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FEYBJXWDPOMKCH-WLHGVMLRSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "482.13655304" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H22O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "482.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O.C1=CC(=CC=C1C=CC 2=CC(=CC(=C2)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O.C1=CC(=CC=C1/C=C /C2=CC(=CC(=C2)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 "2021.10.14" }, value fval { 127, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "482.13655304" } }, count { heavy-atom 36, 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 2, tautomers -1 } } }