PC-Compounds ::= { { id { id cid 57054 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 38, 41, 41, 41, 44, 44, 45 }, aid2 { 21, 27, 19, 29, 30, 31, 37, 44, 39, 69, 40, 70, 39, 40, 42, 71, 43, 72, 42, 43, 46, 73, 46, 18, 25, 26, 28, 34, 35, 37, 45, 19, 22, 23, 21, 23, 24, 22, 47, 48, 27, 49, 39, 50, 51, 40, 52, 53, 37, 30, 32, 31, 54, 55, 33, 56, 57, 38, 58, 36, 59, 42, 60, 61, 43, 62, 63, 38, 41, 64, 65, 66, 67, 45, 46, 68 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 112774, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 134488, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 161224, 10, -4 }, { 151043, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 134488, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 112774, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 11861, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 12861, 10, -3 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 143998, 10, -4 }, { 143998, 10, -4 }, { 152089, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 1147, 10, -2 }, { 71225, 10, -4 }, { 7521, 10, -3 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 62565, 10, -4 }, { 6655, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 3732, 10, -3 }, { 5755, 10, -3 }, { 5135, 10, -3 }, { 4515, 10, -3 }, { 149014, 10, -4 }, { 9136, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 16624, 10, -3 } }, y { { -21497, 10, -4 }, { -345, 10, -3 }, { 2155, 10, -3 }, { -536, 10, -3 }, { -4845, 10, -3 }, { -1845, 10, -3 }, { -3345, 10, -3 }, { -3345, 10, -3 }, { 655, 10, -3 }, { -845, 10, -3 }, { 2155, 10, -3 }, { -845, 10, -3 }, { -664, 10, -3 }, { 7373, 10, -4 }, { -2345, 10, -3 }, { 1155, 10, -3 }, { -2154, 10, -3 }, { -1845, 10, -3 }, { -845, 10, -3 }, { -845, 10, -3 }, { -1845, 10, -3 }, { -2345, 10, -3 }, { -345, 10, -3 }, { -5403, 10, -4 }, { -3345, 10, -3 }, { -1845, 10, -3 }, { -1345, 10, -3 }, { 2155, 10, -3 }, { 655, 10, -3 }, { 2655, 10, -3 }, { 1155, 10, -3 }, { 2655, 10, -3 }, { 3655, 10, -3 }, { 655, 10, -3 }, { 655, 10, -3 }, { 4155, 10, -3 }, { -1345, 10, -3 }, { 3655, 10, -3 }, { -3845, 10, -3 }, { -2345, 10, -3 }, { 5155, 10, -3 }, { 1155, 10, -3 }, { -345, 10, -3 }, { -845, 10, -3 }, { -1845, 10, -3 }, { -2572, 10, -4 }, { -2965, 10, -3 }, { 275, 10, -3 }, { 491, 10, -4 }, { -32373, 10, -4 }, { -39276, 10, -4 }, { -137, 10, -2 }, { -137, 10, -2 }, { 5473, 10, -4 }, { 12376, 10, -4 }, { 12627, 10, -4 }, { 5724, 10, -4 }, { 2345, 10, -3 }, { 3965, 10, -3 }, { 1801, 10, -4 }, { 1801, 10, -4 }, { 5473, 10, -4 }, { 12376, 10, -4 }, { 3965, 10, -3 }, { 5155, 10, -3 }, { 5775, 10, -3 }, { 5155, 10, -3 }, { -22094, 10, -4 }, { -5155, 10, -3 }, { -2155, 10, -3 }, { 965, 10, -3 }, { -535, 10, -3 }, { -2995, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 17, 17, 18, 18, 19, 20, 20, 20, 21, 24, 28, 28, 30, 32, 33, 36, 44 }, aid2 { 21, 27, 37, 44, 37, 45, 19, 22, 23, 21, 23, 24, 22, 27, 30, 32, 33, 38, 36, 38, 45 } } } } } }, 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 { 108, 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 17 }, { 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 5 }, { 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 17 }, { 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 '00000371E07B3C000000000000000000000000000001624000003060 0000000000004801FC00001E00000800000C0CE19A063ECED3081640A802B5F75C068288203F62 2008D821EF6CD80F26BAC4B5BF8F79A8E6C619DBF9C7DAFFBFFE09000102000810001200020400 102000000000000000'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 "2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl) amino]-5-methyl-phenoxy]ethoxy]benzofuran-2-yl]oxazole-5-carboxylic 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 "2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl) amino]-5-methylphenoxy]ethoxy]-2-benzofuranyl]-5-oxazolecarboxylic 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 "2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl) amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylic 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 "2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl) amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylic 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 "2-[6-[bis(2-hydroxy-2-oxoethyl)amino]-5-[2-[2-[bis(2-hydro xy-2-oxoethyl)amino]-5-methyl-phenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5 -carboxylic 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 "2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl) amino]-5-methyl-phenoxy]ethoxy]benzofuran-2-yl]oxazole-5-carboxylic 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/C29H27N3O14/c1-15-2-3-17(31(11-24(33)34)12-25(35) 36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21) 32(13-26(37)38)14-27(39)40/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37, 38)(H,39,40)(H,41,42)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YFHXZQPUBCBNIP-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 { 29, 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 "641.14930254" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H27N3O14" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "641.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3 )C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=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 "CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3 )C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=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 { 251, 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 "641.14930254" } }, count { heavy-atom 46, 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 } } }