PC-Compounds ::= { { id { id cid 3742 }, 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, 59, 60, 61, 62, 63, 64 }, element { i, i, i, i, i, i, o, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 23, 23, 23, 26, 26, 28, 28, 28, 29, 29, 29, 31, 32, 32, 35, 35, 35, 37, 39, 39, 39, 40, 40, 40, 42, 42, 43, 43, 43 }, aid2 { 22, 24, 25, 30, 31, 33, 27, 34, 36, 37, 38, 41, 63, 42, 64, 41, 20, 35, 37, 27, 29, 46, 26, 34, 47, 38, 39, 51, 36, 43, 57, 22, 24, 22, 25, 27, 24, 25, 36, 30, 31, 30, 33, 38, 34, 44, 45, 32, 33, 41, 48, 49, 50, 40, 42, 52, 53, 54, 55, 56, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, double, double, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 6001, 10, -3 }, { 57932, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 106603, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57932, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 89282, 10, -4 }, { 137953, 10, -4 } }, y { { -231, 10, -2 }, { -531, 10, -2 }, { -231, 10, -2 }, { 69, 10, -2 }, { 369, 10, -2 }, { 369, 10, -2 }, { -81, 10, -2 }, { 19, 10, -2 }, { -381, 10, -2 }, { -581, 10, -2 }, { 69, 10, -2 }, { 519, 10, -2 }, { 169, 10, -2 }, { 519, 10, -2 }, { -431, 10, -2 }, { -81, 10, -2 }, { 169, 10, -2 }, { 219, 10, -2 }, { -531, 10, -2 }, { -381, 10, -2 }, { -231, 10, -2 }, { -281, 10, -2 }, { -381, 10, -2 }, { -431, 10, -2 }, { -281, 10, -2 }, { 219, 10, -2 }, { -131, 10, -2 }, { 219, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { 319, 10, -2 }, { 369, 10, -2 }, { 319, 10, -2 }, { 69, 10, -2 }, { -381, 10, -2 }, { -431, 10, -2 }, { -531, 10, -2 }, { 169, 10, -2 }, { 169, 10, -2 }, { -581, 10, -2 }, { 469, 10, -2 }, { 219, 10, -2 }, { -581, 10, -2 }, { 7726, 10, -4 }, { 823, 10, -4 }, { -112, 10, -2 }, { 2, 10, 0 }, { -32731, 10, -4 }, { -35, 10, -1 }, { -43469, 10, -4 }, { 281, 10, -2 }, { 1215, 10, -3 }, { 1215, 10, -3 }, { -52731, 10, -4 }, { -612, 10, -2 }, { -63469, 10, -4 }, { -562, 10, -2 }, { 2665, 10, -3 }, { 2665, 10, -3 }, { -63469, 10, -4 }, { -612, 10, -2 }, { -52731, 10, -4 }, { 581, 10, -2 }, { 2, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 21, 21, 23, 23, 26, 26, 28, 28, 31, 32 }, aid2 { 22, 24, 22, 25, 24, 25, 30, 31, 30, 33, 32, 33 } } } } } }, 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 { 109, 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 8 }, { 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 6 }, { 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 10 }, { 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 '00000371E07BBC000003800000000000000000000000000000003060 00000000000000014000001E00300800000C08E3980602C883C00200880205D058008200002500 00008881884CC80A7632C094B194710864D601D8D907BCDF628E00000240000000000000048000 000000000000000000'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-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcar bamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-b enzoic acid" }, { 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-[[2-[[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylca rbamoyl)phenyl]-oxomethyl]amino]-1-oxoethyl]amino]-5-[(2-hydroxyethylamino)-ox omethyl]-2,4,6-triiodobenzoic acid" }, { 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-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcar bamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobe nzoic acid" }, { 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-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcar bamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobe nzoic acid" }, { 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 "3-[2-[[3-[ethanoyl(methyl)amino]-2,4,6-tris(iodanyl)-5-(me thylcarbamoyl)phenyl]carbonylamino]ethanoylamino]-5-(2-hydroxyethylcarbamoyl)- 2,4,6-tris(iodanyl)benzoic acid" }, { 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-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcar bamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-b enzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2) 13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19 )28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TYYBFXNZMFNZJT-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 { 28, 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 "1268.5658" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H21I6N5O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1268.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C (=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C (=O)O)I)C(=O)NCCO)I)I)C(=O)NC)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 { 194, 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 "1268.5658" } }, count { heavy-atom 43, 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 } } }