PC-Compounds ::= { { id { id cid 46238988 }, 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 }, 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, 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, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 13, 12, 38, 10, 16, 45, 21, 46, 22, 23, 37, 9, 10, 12, 10, 11, 13, 14, 17, 18, 15, 26, 16, 27, 16, 28, 19, 29, 20, 30, 21, 31, 21, 32, 24, 33, 34, 25, 35, 36, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 35301, 10, -4 }, { 17817, 10, -4 }, { 35301, 10, -4 }, { 0, 10, 0 }, { 78602, 10, -4 }, { 41986, 10, -4 }, { 26641, 10, -4 }, { 43961, 10, -4 }, { 26641, 10, -4 }, { 35301, 10, -4 }, { 52622, 10, -4 }, { 17702, 10, -4 }, { 43961, 10, -4 }, { 17702, 10, -4 }, { 8641, 10, -4 }, { 8641, 10, -4 }, { 61282, 10, -4 }, { 52622, 10, -4 }, { 69942, 10, -4 }, { 61282, 10, -4 }, { 69942, 10, -4 }, { 50646, 10, -4 }, { 33326, 10, -4 }, { 59306, 10, -4 }, { 24665, 10, -4 }, { 49331, 10, -4 }, { 17773, 10, -4 }, { 3284, 10, -4 }, { 61282, 10, -4 }, { 47252, 10, -4 }, { 75312, 10, -4 }, { 61282, 10, -4 }, { 54632, 10, -4 }, { 46661, 10, -4 }, { 37311, 10, -4 }, { 2934, 10, -3 }, { 41986, 10, -4 }, { 12484, 10, -4 }, { 56206, 10, -4 }, { 64676, 10, -4 }, { 62406, 10, -4 }, { 21565, 10, -4 }, { 19296, 10, -4 }, { 27765, 10, -4 }, { 24, 10, -4 }, { 83972, 10, -4 } }, y { { 6546, 10, -4 }, { 36892, 10, -4 }, { 36546, 10, -4 }, { 6305, 10, -4 }, { 41546, 10, -4 }, { 74106, 10, -4 }, { 21546, 10, -4 }, { 21546, 10, -4 }, { 11546, 10, -4 }, { 26546, 10, -4 }, { 26546, 10, -4 }, { 26893, 10, -4 }, { 11546, 10, -4 }, { 62, 10, -2 }, { 21754, 10, -4 }, { 11338, 10, -4 }, { 21546, 10, -4 }, { 36546, 10, -4 }, { 26546, 10, -4 }, { 41546, 10, -4 }, { 36546, 10, -4 }, { 79106, 10, -4 }, { 79106, 10, -4 }, { 74106, 10, -4 }, { 74106, 10, -4 }, { 8446, 10, -4 }, { 0, 10, 0 }, { 24875, 10, -4 }, { 15346, 10, -4 }, { 39646, 10, -4 }, { 23446, 10, -4 }, { 47746, 10, -4 }, { 83856, 10, -4 }, { 83856, 10, -4 }, { 83856, 10, -4 }, { 83856, 10, -4 }, { 67906, 10, -4 }, { 40054, 10, -4 }, { 68737, 10, -4 }, { 71006, 10, -4 }, { 79476, 10, -4 }, { 79476, 10, -4 }, { 71006, 10, -4 }, { 68737, 10, -4 }, { 105, 10, -4 }, { 38446, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 7, 8, 8, 9, 11, 11, 12, 14, 15, 17, 18, 19, 20 }, aid2 { 9, 13, 9, 10, 12, 10, 13, 14, 17, 18, 15, 16, 16, 19, 20, 21, 21 } } } } } }, 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 { 422, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { 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 '00000371E07A38000000000000000000000000000000000000003060 80000000000000814000001E00100800000C04E19806320682C006008802A05200000208002420 000888810E08C80C273686351A80716025F01588B98788ECFCCE20000008000800004000001000 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;N-ethyletha namine" }, { 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;N-eth ylethanamine" }, { 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;N-et hylethanamine" }, { 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;N-ethyletha namine" }, { 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 "N-ethylethanamine;3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chr omen-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 "diethylamine;5,7-dihydroxy-3-(4-hydroxyphenyl)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/C15H10O5.C4H11N/c16-9-3-1-8(2-4-9)11-7-20-13-6-10 (17)5-12(18)14(13)15(11)19;1-3-5-4-2/h1-7,16-18H;5H,3-4H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MFEYILVNJRYFHW-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 "343.14197277" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNCC.C1=CC(=CC=C1C2=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 "CCNCC.C1=CC(=CC=C1C2=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 { 99, 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 "343.14197277" } }, count { heavy-atom 25, 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 } } }