PC-Compounds ::= { { id { id cid 5689963 }, 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 }, element { s, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 23, 23, 24, 24, 25, 25, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 15, 29, 14, 22, 28, 29, 25, 30, 26, 31, 27, 32, 20, 40, 21, 41, 22, 11, 28, 29, 13, 14, 16, 15, 17, 18, 33, 34, 20, 35, 22, 36, 21, 37, 23, 24, 28, 21, 27, 38, 26, 39, 26, 27, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, 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, 47, 48, 49, 50 }, conformers { { x { { 63406, 10, -4 }, { 5492, 10, -3 }, { 71312, 10, -4 }, { 91248, 10, -4 }, { 71335, 10, -4 }, { 99594, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 58113, 10, -4 }, { 55133, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 54804, 10, -4 }, { 3732, 10, -3 }, { 63981, 10, -4 }, { 3732, 10, -3 }, { 73896, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 83853, 10, -4 }, { 69724, 10, -4 }, { 85464, 10, -4 }, { 75508, 10, -4 }, { 89637, 10, -4 }, { 68112, 10, -4 }, { 63291, 10, -4 }, { 87075, 10, -4 }, { 61378, 10, -4 }, { 103766, 10, -4 }, { 52617, 10, -4 }, { 48712, 10, -4 }, { 3732, 10, -3 }, { 69338, 10, -4 }, { 3732, 10, -3 }, { 8644, 10, -3 }, { 63551, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 9271, 10, -3 }, { 84488, 10, -4 }, { 81441, 10, -4 }, { 61955, 10, -4 }, { 55205, 10, -4 }, { 60802, 10, -4 }, { 98132, 10, -4 }, { 106353, 10, -4 }, { 109401, 10, -4 } }, y { { -12758, 10, -4 }, { -48551, 10, -4 }, { 3212, 10, -4 }, { 45316, 10, -4 }, { 47177, 10, -4 }, { 27141, 10, -4 }, { -28204, 10, -4 }, { -48204, 10, -4 }, { -48446, 10, -4 }, { 1257, 10, -3 }, { 3025, 10, -4 }, { -33204, 10, -4 }, { -27858, 10, -4 }, { -43204, 10, -4 }, { -17858, 10, -4 }, { -28204, 10, -4 }, { -32996, 10, -4 }, { -48204, 10, -4 }, { 20844, 10, -4 }, { -33204, 10, -4 }, { -43204, 10, -4 }, { -43412, 10, -4 }, { 19913, 10, -4 }, { 29932, 10, -4 }, { 37159, 10, -4 }, { 38089, 10, -4 }, { 28071, 10, -4 }, { 12686, 10, -4 }, { -2759, 10, -4 }, { 54404, 10, -4 }, { 48107, 10, -4 }, { 18053, 10, -4 }, { -12057, 10, -4 }, { -19005, 10, -4 }, { -22004, 10, -4 }, { -29875, 10, -4 }, { -54404, 10, -4 }, { 14279, 10, -4 }, { 30508, 10, -4 }, { -22004, 10, -4 }, { -54404, 10, -4 }, { 56991, 10, -4 }, { 60039, 10, -4 }, { 51817, 10, -4 }, { 5428, 10, -3 }, { 48684, 10, -4 }, { 41934, 10, -4 }, { 15466, 10, -4 }, { 12419, 10, -4 }, { 2064, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 10, 10, 11, 12, 12, 12, 13, 14, 16, 17, 18, 19, 19, 20, 23, 24, 25, 25 }, aid2 { 14, 22, 28, 29, 11, 28, 29, 13, 14, 16, 17, 18, 20, 22, 21, 23, 24, 21, 27, 26, 26, 27 } } } } } }, 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 { 683, 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 11 }, { 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 2 }, { 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 7 }, { 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 '00000371E07B3C004000000000000000000000000001600000003060 8000000000000081D000001E04080800000C0485DA02B20E80000648AA0221F218009208006C20 10128821268CD80D27B2A6B51B8A7B23E5C8150BB987FAFCBCCE21000108000840004200021000 108000000000000000'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 "6,7-dihydroxy-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiaz ol-2-yl]sulfanylmethyl]chromen-2-one" }, { 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 "6,7-dihydroxy-4-[[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadia zol-2-yl]thio]methyl]-1-benzopyran-2-one" }, { 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 "6,7-dihydroxy-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiaz ol-2-yl]sulfanylmethyl]chromen-2-one" }, { 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 "6,7-dihydroxy-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiaz ol-2-yl]sulfanylmethyl]chromen-2-one" }, { 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 "6,7-bis(oxidanyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxa diazol-2-yl]sulfanylmethyl]chromen-2-one" }, { 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 "6,7-dihydroxy-4-[[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadia zol-2-yl]thio]methyl]coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H18N2O8S/c1-27-16-4-10(5-17(28-2)19(16)29-3)20 -22-23-21(31-20)32-9-11-6-18(26)30-15-8-14(25)13(24)7-12(11)15/h4-8,24-25H,9H2 ,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QXJLEZHDRYBRPB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 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 "458.07838671" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H18N2O8S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "458.4" }, { 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(=C1OC)OC)C2=NN=C(O2)SCC3=CC(=O)OC4=CC(=C(C=C34 )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 "COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC3=CC(=O)OC4=CC(=C(C=C34 )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 { 159, 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 "458.07838671" } }, count { heavy-atom 32, 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 1, tautomers -1 } } }