PC-Compounds ::= { { id { id cid 3364574 }, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118 }, element { o, o, o, o, o, o, o, o, o, o, 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, 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, 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, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 38, 38, 38, 39, 39, 40, 40, 41, 43, 43, 43, 44, 44, 44, 47, 47, 48, 48, 49, 49, 50, 51, 51, 51, 54, 54, 55, 56, 56, 57, 57, 59, 59, 60, 60, 61, 62, 63, 63, 64, 64, 64, 65, 65, 65, 66, 67, 68, 68, 68, 69, 69, 69, 70, 71, 71, 71 }, aid2 { 31, 37, 29, 38, 40, 41, 42, 54, 45, 56, 46, 57, 45, 46, 52, 59, 53, 60, 52, 53, 56, 61, 57, 62, 58, 63, 59, 66, 60, 67, 58, 63, 70, 61, 62, 66, 67, 70, 28, 34, 35, 39, 43, 44, 42, 55, 29, 32, 33, 31, 33, 36, 32, 72, 73, 45, 74, 75, 46, 76, 77, 37, 78, 42, 40, 79, 80, 41, 47, 81, 82, 48, 52, 83, 84, 53, 85, 86, 50, 87, 49, 88, 50, 51, 89, 90, 91, 92, 55, 58, 93, 94, 95, 96, 97, 98, 99, 100, 101, 64, 65, 102, 103, 104, 105, 106, 107, 108, 109, 68, 69, 110, 111, 112, 113, 114, 115, 71, 116, 117, 118 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118 }, conformers { { x { { 124725, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 146439, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 36133, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 173175, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 162994, 10, -4 }, { 190401, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 30893, 10, -4 }, { 197446, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 146439, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 124725, 10, -4 }, { 130561, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 140561, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 155949, 10, -4 }, { 155949, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 16404, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 181265, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 198491, 10, -4 }, { 207626, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 126651, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 160965, 10, -4 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 184732, 10, -4 }, { 176805, 10, -4 }, { 109063, 10, -4 }, { 115263, 10, -4 }, { 121463, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 205105, 10, -4 }, { 21329, 10, -3 }, { 210148, 10, -4 } }, y { { -8047, 10, -4 }, { 1, 10, 0 }, { 35, 10, -1 }, { 809, 10, -3 }, { -35, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { 35, 10, -1 }, { 5, 10, -1 }, { 26737, 10, -4 }, { 5, 10, -1 }, { -5, 10, 0 }, { -5, 10, -1 }, { 681, 10, -3 }, { 5, 10, 0 }, { 5, 10, -1 }, { 20823, 10, -4 }, { 8621, 10, -4 }, { -5, 10, 0 }, { -2, 10, 0 }, { 5, 10, 0 }, { 1766, 10, -3 }, { 24444, 10, -4 }, { -1, 10, 0 }, { 25, 10, -1 }, { -809, 10, -3 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { 8047, 10, -4 }, { -0, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { -0, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { 5, 10, 0 }, { 65, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -4, 10, 0 }, { -1, 10, 0 }, { 10878, 10, -4 }, { 4, 10, 0 }, { 1, 10, 0 }, { -55, 10, -1 }, { -1, 10, 0 }, { 12688, 10, -4 }, { -65, 10, -1 }, { -5, 10, -1 }, { 55, 10, -1 }, { 1, 10, 0 }, { 65, 10, -1 }, { 5, 10, -1 }, { 14499, 10, -4 }, { 10432, 10, -4 }, { -162, 10, -2 }, { 162, 10, -2 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 }, { 13941, 10, -4 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 369, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 65, 10, -1 }, { 712, 10, -2 }, { 65, 10, -1 }, { -8644, 10, -4 }, { -41077, 10, -4 }, { -34174, 10, -4 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 41077, 10, -4 }, { 34174, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 17828, 10, -4 }, { 16995, 10, -4 }, { -65, 10, -1 }, { -712, 10, -2 }, { -65, 10, -1 }, { 369, 10, -4 }, { -19, 10, -2 }, { -10369, 10, -4 }, { 65, 10, -1 }, { 712, 10, -2 }, { 65, 10, -1 }, { 10369, 10, -4 }, { 19, 10, -2 }, { -369, 10, -4 }, { 4767, 10, -4 }, { 791, 10, -3 }, { 16095, 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, 27, 27, 28, 28, 29, 30, 30, 30, 31, 36, 39, 39, 41, 47, 48, 49, 54 }, aid2 { 31, 37, 42, 54, 42, 55, 29, 32, 33, 31, 33, 36, 32, 37, 41, 47, 48, 50, 49, 50, 55 } } } } } }, 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 { 178, 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 27 }, { 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 0 }, { 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 37 }, { 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 '00000371F07F3E000000000000000000000000000001624000003060 0000000000004801FC00001E00000000000C0CE19A073ECED3081440A802B5F75C068288203F62 2008D821EF6CD81F26BAC4B5BFAF39A8E6C619DEE9C7DAFFBFFE09000102000810001200020400 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 "acetoxymethyl 2-[6-[bis[2-(acetoxymethoxy)-2-oxo-ethyl]amino]-5-[2-[2-[bis[2-(acetoxymethox y)-2-oxo-ethyl]amino]-5-methyl-phenoxy]ethoxy]benzofuran-2-yl]oxazole-5-carbox ylate" }, { 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[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[ bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]-2-benzofura nyl]-5-oxazolecarboxylic acid acetyloxymethyl ester" }, { 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 "acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis[2-(acetyloxymet hoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole -5-carboxylate" }, { 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 "acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis[2-(acetyloxymet hoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole -5-carboxylate" }, { 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 "acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxidanylidene-ethyl]amino]-5-[2-[2-[bis[2-(a cetyloxymethoxy)-2-oxidanylidene-ethyl]amino]-5-methyl-phenoxy]ethoxy]-1-benzo furan-2-yl]-1,3-oxazole-5-carboxylate" }, { 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[2-(acetoxymethoxy)-2-keto-ethyl]amino]-5-[2-[2-[ bis[2-(acetoxymethoxy)-2-keto-ethyl]amino]-5-methyl-phenoxy]ethoxy]benzofuran- 2-yl]oxazole-5-carboxylic acid acetoxymethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C44H47N3O24/c1-25-7-8-32(46(16-39(53)65-20-60-26( 2)48)17-40(54)66-21-61-27(3)49)35(11-25)58-9-10-59-36-12-31-13-37(43-45-15-38( 71-43)44(57)69-24-64-30(6)52)70-34(31)14-33(36)47(18-41(55)67-22-62-28(4)50)19 -42(56)68-23-63-29(5)51/h7-8,11-15H,9-10,16-24H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VPSRLGDRGCKUTK-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 { 45, 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 "1001.25494937" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C44H47N3O24" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1001.8" }, { 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)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C( C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)OCOC(=O)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C" }, { 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)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C( C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)OCOC(=O)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C" }, { 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 { 327, 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 "1001.25494937" } }, count { heavy-atom 71, 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 } } }