PC-Compounds ::= { { id { id cid 3259 }, 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 }, element { i, i, i, i, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 29 }, aid2 { 22, 23, 24, 25, 10, 17, 15, 16, 17, 27, 36, 28, 37, 11, 12, 13, 14, 18, 15, 19, 16, 20, 17, 21, 22, 23, 26, 32, 24, 30, 25, 31, 29, 33, 27, 28, 27, 28, 29, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, 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 }, conformers { { x { { 43198, 10, -4 }, { 78167, 10, -4 }, { 25381, 10, -4 }, { 95984, 10, -4 }, { 52592, 10, -4 }, { 60682, 10, -4 }, { 49805, 10, -4 }, { 25381, 10, -4 }, { 95984, 10, -4 }, { 60682, 10, -4 }, { 68773, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 65682, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 55682, 10, -4 }, { 78728, 10, -4 }, { 43083, 10, -4 }, { 78282, 10, -4 }, { 67691, 10, -4 }, { 43083, 10, -4 }, { 78282, 10, -4 }, { 34022, 10, -4 }, { 87343, 10, -4 }, { 82419, 10, -4 }, { 34022, 10, -4 }, { 87343, 10, -4 }, { 76125, 10, -4 }, { 43154, 10, -4 }, { 7821, 10, -3 }, { 83063, 10, -4 }, { 63139, 10, -4 }, { 88523, 10, -4 }, { 78035, 10, -4 }, { 2, 10, 0 }, { 9596, 10, -3 } }, y { { 29155, 10, -4 }, { 29155, 10, -4 }, { -1432, 10, -4 }, { -1432, 10, -4 }, { -7069, 10, -4 }, { 18809, 10, -4 }, { -24669, 10, -4 }, { 19051, 10, -4 }, { 19051, 10, -4 }, { -1191, 10, -4 }, { -7069, 10, -4 }, { 3809, 10, -4 }, { 3809, 10, -4 }, { -16579, 10, -4 }, { 13809, 10, -4 }, { 13809, 10, -4 }, { -16579, 10, -4 }, { -10134, 10, -4 }, { -1537, 10, -4 }, { -1537, 10, -4 }, { -268, 10, -2 }, { 19156, 10, -4 }, { 19156, 10, -4 }, { 3601, 10, -4 }, { 3601, 10, -4 }, { -21246, 10, -4 }, { 14018, 10, -4 }, { 14018, 10, -4 }, { -29155, 10, -4 }, { -7737, 10, -4 }, { -7737, 10, -4 }, { -5702, 10, -4 }, { -31009, 10, -4 }, { -22329, 10, -4 }, { -35054, 10, -4 }, { 15972, 10, -4 }, { 25251, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 14, 18, 15, 19, 16, 20, 21, 22, 23, 26, 24, 25, 29, 27, 28, 27, 28, 29 } } } } } }, 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 { 645, 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 5 }, { 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 0 }, { 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 '00000371C07838000003800000000000000000000001200000003460 C1000000000048915000001A00200800000C44829800300E80000600880220D208000208002420 000888010408C80C273286351A827920A5C01508B9878AE8FC8EA0000008001800004000001000 300000000000000000'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 "3',6'-dihydroxy-2',4',5',7 '-tetraiodo-spiro[isobenzofuran-3,9'-xanthene]-1-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 "3',6'-dihydroxy-2',4',5',7 '-tetraiodo-1-spiro[isobenzofuran-3,9'-xanthene]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 "3',6'-dihydroxy-2',4',5',7'- tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-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 "3',6'-dihydroxy-2',4',5',7 '-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-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 "2',4',5',7'-tetrakis(iodanyl)-3',6 '-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-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 "3',6'-dihydroxy-2',4',5',7'-tetraiodo-spiro[phthalan-3,9 '-xanthene]-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6 -12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OALHHIHQOFIMEF-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 { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "835.6551" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H8I4O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "835.9" }, { 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=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O) I)I)O)I" }, { 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=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O) I)I)O)I" }, { 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 { 76, 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 "835.6551" } }, count { heavy-atom 29, 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 } } }