PC-Compound ::= { id { id cid 67846 }, 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 }, element { i, i, i, i, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26 }, aid2 { 24, 23, 25, 26, 9, 14, 14, 28, 38, 27, 37, 10, 11, 12, 13, 15, 16, 18, 17, 19, 14, 20, 21, 29, 25, 31, 26, 30, 23, 33, 24, 32, 22, 34, 22, 35, 36, 28, 27, 28, 27 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double } }, 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 }, conformers { { x { { 54044, 10, -4 }, { 78404, 10, -4 }, { 74843, 10, -4 }, { 2108, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 86571, 10, -4 }, { 34488, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 5673, 10, -3 }, { 43709, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 60813, 10, -4 }, { 33931, 10, -4 }, { 62594, 10, -4 }, { 50413, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72541, 10, -4 }, { 47339, 10, -4 }, { 7076, 10, -3 }, { 30857, 10, -4 }, { 37562, 10, -4 }, { 76624, 10, -4 }, { 2866, 10, -3 }, { 29775, 10, -4 }, { 57177, 10, -4 }, { 56475, 10, -4 }, { 60062, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 28426, 10, -4 }, { 90206, 10, -4 } }, y { { 2699, 10, -3 }, { -21026, 10, -4 }, { 13431, 10, -4 }, { 16342, 10, -4 }, { -14929, 10, -4 }, { -32482, 10, -4 }, { -2769, 10, -4 }, { 31182, 10, -4 }, { -6882, 10, -4 }, { -9929, 10, -4 }, { -5854, 10, -4 }, { 2634, 10, -4 }, { -19929, 10, -4 }, { -22976, 10, -4 }, { -4929, 10, -4 }, { 3275, 10, -4 }, { 473, 10, -3 }, { -13954, 10, -4 }, { 10054, 10, -4 }, { -24929, 10, -4 }, { -9929, 10, -4 }, { -19929, 10, -4 }, { -12926, 10, -4 }, { 1957, 10, -3 }, { 4303, 10, -4 }, { 14246, 10, -4 }, { 21666, 10, -4 }, { -3797, 10, -4 }, { 1271, 10, -4 }, { 13, 10, -3 }, { 8297, 10, -4 }, { 8755, 10, -4 }, { -19614, 10, -4 }, { -31129, 10, -4 }, { -6829, 10, -4 }, { -23029, 10, -4 }, { 32482, 10, -4 }, { -7792, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 13, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26 }, aid2 { 13, 15, 16, 18, 17, 19, 20, 21, 25, 26, 23, 24, 22, 22, 28, 27, 28, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 551, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C07838000003800000000000000000000001200000003060C0 000000000048015000001A00200800000C44829800300E80000600880220D20800020000242000 0888010408C808263282351A82710024C01108B9878AE8FC8EA000000000100000400000000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3,3-bis(4-hydroxy-3,5-diiodo-phenyl)isobenzofuran-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3,3-bis(4-hydroxy-3,5-diiodophenyl)-1-isobenzofuranone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3,3-bis(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3,3-bis[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-2-benzofuran-1-o ne" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3,3-bis(4-hydroxy-3,5-diiodo-phenyl)phthalide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(2 3)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "FWQKRBDABCRWKV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 62, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 821675801, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C20H10I4O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 82190888, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C(=C3)I)O)I)C4=CC(=C(C(=C4)I )O)I" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C(=C3)I)O)I)C4=CC(=C(C(=C4)I )O)I" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 668, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 821675801, 10, -6 } } }, count { heavy-atom 28, 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 3 } }