PC-Compounds ::= { { id { id cid 72201036 }, 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, 119, 120 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 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, 7, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 46, 46, 47, 48, 48, 49, 49, 50, 50, 51, 52, 53, 54, 54, 54, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59 }, aid2 { 24, 84, 26, 85, 27, 40, 29, 42, 32, 43, 36, 44, 38, 45, 45, 52, 53, 57, 117, 60, 118, 60, 61, 119, 62, 120, 61, 62, 22, 34, 39, 47, 52, 53, 21, 22, 23, 29, 27, 28, 63, 24, 64, 25, 30, 65, 26, 27, 26, 32, 66, 33, 67, 34, 35, 38, 37, 68, 31, 69, 70, 32, 36, 71, 72, 36, 73, 74, 75, 76, 37, 77, 78, 79, 80, 81, 82, 83, 41, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 46, 47, 48, 49, 50, 103, 51, 104, 51, 105, 106, 54, 55, 55, 56, 107, 108, 109, 110, 111, 112, 58, 59, 60, 61, 113, 114, 62, 115, 116 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, double, 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, 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, single, single, single, single, single, single, double, double, 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 } }, stereo { tetrahedral { center 20, above 21, top 22, bottom 23, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 20, top 28, bottom 27, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 18, top 20, bottom 24, below 64, parity any, type tetrahedral }, tetrahedral { center 23, above 20, top 25, bottom 30, below 65, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 1, top 26, bottom 22, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 23, top 26, bottom 32, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 2, top 24, bottom 25, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 3, top 21, bottom 24, below 67, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 21, top 35, bottom 34, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 37, bottom 20, below 68, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 30, top 32, bottom 36, below 71, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 5, top 31, bottom 25, below 72, parity counterclockwise, type tetrahedral }, tetrahedral { center 36, above 6, top 33, bottom 31, below 79, parity counterclockwise, type tetrahedral }, tetrahedral { center 54, above 52, top 56, bottom 55, below 107, parity counterclockwise, type tetrahedral } }, 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, 119, 120 }, conformers { { x { { 8342, 10, -3 }, { 79007, 10, -4 }, { 94183, 10, -4 }, { 11241, 10, -3 }, { 75241, 10, -4 }, { 71233, 10, -4 }, { 12107, 10, -3 }, { 11241, 10, -3 }, { 141896, 10, -4 }, { 108817, 10, -4 }, { 1769, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 4269, 10, -3 }, { 2269, 10, -3 }, { 4269, 10, -3 }, { 124363, 10, -4 }, { 12631, 10, -3 }, { 104896, 10, -4 }, { 104896, 10, -4 }, { 114916, 10, -4 }, { 98113, 10, -4 }, { 89655, 10, -4 }, { 89655, 10, -4 }, { 85891, 10, -4 }, { 98113, 10, -4 }, { 11241, 10, -3 }, { 11241, 10, -3 }, { 98891, 10, -4 }, { 90913, 10, -4 }, { 85205, 10, -4 }, { 79442, 10, -4 }, { 124363, 10, -4 }, { 119923, 10, -4 }, { 79442, 10, -4 }, { 119923, 10, -4 }, { 11241, 10, -3 }, { 132403, 10, -4 }, { 100181, 10, -4 }, { 141572, 10, -4 }, { 12107, 10, -3 }, { 70992, 10, -4 }, { 72075, 10, -4 }, { 12107, 10, -3 }, { 12973, 10, -3 }, { 12973, 10, -3 }, { 13839, 10, -3 }, { 13839, 10, -3 }, { 147051, 10, -4 }, { 147051, 10, -4 }, { 131902, 10, -4 }, { 116697, 10, -4 }, { 125745, 10, -4 }, { 116348, 10, -4 }, { 128502, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2769, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 3769, 10, -3 }, { 105531, 10, -4 }, { 116155, 10, -4 }, { 105929, 10, -4 }, { 81164, 10, -4 }, { 100117, 10, -4 }, { 10704, 10, -3 }, { 100718, 10, -4 }, { 104974, 10, -4 }, { 91121, 10, -4 }, { 82404, 10, -4 }, { 77822, 10, -4 }, { 73296, 10, -4 }, { 130557, 10, -4 }, { 124893, 10, -4 }, { 126029, 10, -4 }, { 122044, 10, -4 }, { 80223, 10, -4 }, { 122044, 10, -4 }, { 126029, 10, -4 }, { 110289, 10, -4 }, { 106304, 10, -4 }, { 85685, 10, -4 }, { 72979, 10, -4 }, { 127906, 10, -4 }, { 135826, 10, -4 }, { 105142, 10, -4 }, { 1039, 10, -2 }, { 9522, 10, -3 }, { 144046, 10, -4 }, { 147258, 10, -4 }, { 139099, 10, -4 }, { 11797, 10, -3 }, { 126439, 10, -4 }, { 12417, 10, -3 }, { 76605, 10, -4 }, { 68358, 10, -4 }, { 6538, 10, -3 }, { 65897, 10, -4 }, { 72596, 10, -4 }, { 78253, 10, -4 }, { 13839, 10, -3 }, { 13839, 10, -3 }, { 15242, 10, -3 }, { 15242, 10, -3 }, { 121211, 10, -4 }, { 114848, 10, -4 }, { 110209, 10, -4 }, { 134461, 10, -4 }, { 130211, 10, -4 }, { 122542, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 21864, 10, -4 }, { 28766, 10, -4 }, { 2079, 10, -3 }, { 0, 10, 0 }, { 4538, 10, -3 }, { 3959, 10, -3 } }, y { { 74181, 10, -4 }, { 82562, 10, -4 }, { 70873, 10, -4 }, { 108491, 10, -4 }, { 104233, 10, -4 }, { 113071, 10, -4 }, { 6614, 10, -3 }, { 5114, 10, -3 }, { 23104, 10, -4 }, { 35143, 10, -4 }, { 54602, 10, -4 }, { 63262, 10, -4 }, { 78262, 10, -4 }, { 43262, 10, -4 }, { 80582, 10, -4 }, { 43262, 10, -4 }, { 63262, 10, -4 }, { 90201, 10, -4 }, { 31743, 10, -4 }, { 94154, 10, -4 }, { 85478, 10, -4 }, { 93093, 10, -4 }, { 99563, 10, -4 }, { 81999, 10, -4 }, { 97632, 10, -4 }, { 89816, 10, -4 }, { 80068, 10, -4 }, { 8114, 10, -3 }, { 98491, 10, -4 }, { 108204, 10, -4 }, { 111613, 10, -4 }, { 10508, 10, -3 }, { 92515, 10, -4 }, { 82682, 10, -4 }, { 85478, 10, -4 }, { 10736, 10, -3 }, { 94154, 10, -4 }, { 7114, 10, -3 }, { 96148, 10, -4 }, { 62872, 10, -4 }, { 92159, 10, -4 }, { 113491, 10, -4 }, { 95181, 10, -4 }, { 123036, 10, -4 }, { 5614, 10, -3 }, { 5114, 10, -3 }, { 4114, 10, -3 }, { 5614, 10, -3 }, { 3614, 10, -3 }, { 5114, 10, -3 }, { 4114, 10, -3 }, { 23452, 10, -4 }, { 28987, 10, -4 }, { 15572, 10, -4 }, { 18993, 10, -4 }, { 596, 10, -3 }, { 63262, 10, -4 }, { 58262, 10, -4 }, { 71922, 10, -4 }, { 68262, 10, -4 }, { 48262, 10, -4 }, { 71922, 10, -4 }, { 77001, 10, -4 }, { 99168, 10, -4 }, { 102904, 10, -4 }, { 97251, 10, -4 }, { 74201, 10, -4 }, { 101591, 10, -4 }, { 114128, 10, -4 }, { 107005, 10, -4 }, { 120111, 10, -4 }, { 110611, 10, -4 }, { 8653, 10, -3 }, { 93332, 10, -4 }, { 82947, 10, -4 }, { 76505, 10, -4 }, { 86554, 10, -4 }, { 79652, 10, -4 }, { 113511, 10, -4 }, { 9998, 10, -3 }, { 93077, 10, -4 }, { 65314, 10, -4 }, { 72216, 10, -4 }, { 68409, 10, -4 }, { 84009, 10, -4 }, { 100417, 10, -4 }, { 101317, 10, -4 }, { 66591, 10, -4 }, { 57911, 10, -4 }, { 59153, 10, -4 }, { 97844, 10, -4 }, { 89686, 10, -4 }, { 86473, 10, -4 }, { 118861, 10, -4 }, { 116591, 10, -4 }, { 108122, 10, -4 }, { 92546, 10, -4 }, { 89568, 10, -4 }, { 97815, 10, -4 }, { 123557, 10, -4 }, { 129214, 10, -4 }, { 122514, 10, -4 }, { 6234, 10, -3 }, { 2994, 10, -3 }, { 5424, 10, -3 }, { 3804, 10, -3 }, { 11344, 10, -4 }, { 12977, 10, -4 }, { 19856, 10, -4 }, { 7669, 10, -4 }, { 0, 10, 0 }, { 4251, 10, -4 }, { 64088, 10, -4 }, { 57185, 10, -4 }, { 74043, 10, -4 }, { 78028, 10, -4 }, { 49232, 10, -4 }, { 66362, 10, -4 }, { 46362, 10, -4 }, { 85952, 10, -4 } }, style { annotation { wedge-up, wedge-down, wavy, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up }, aid1 { 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 36, 46, 46, 47, 48, 49, 50, 54 }, aid2 { 29, 63, 18, 65, 1, 66, 2, 3, 38, 4, 71, 5, 6, 47, 48, 49, 50, 51, 51, 56 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 161, 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 "2021.05.07" }, value ival 18 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 15 }, { 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 "2021.05.07" }, value binary '00000371F07F3E000000000000000000000000000001E30400003C60 C1820788160060010000001E00000800000F7CE1980632C883000600880225D258028200002502 00088801486CC80B263EC0B59986718867E421DBE9C7FFFEFF8F8000000000020000D000069400 34A001A1000D280000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "citric acid;[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16 ,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] methyl 2-[(3S)-3-methyl-2,5-dioxo-pyrrolidin-1-yl]benzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-hydroxypropane-1,2,3-tricarboxylic acid;2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoic acid [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-t etramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methy l ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(1R,2R,3R,4S,5R,6S< /I>,8R,9S,13S,16S,17R,18S)-11-ethyl- 8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate;2-hydroxypropane-1, 2,3-tricarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-di hydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]no nadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate;2-hydroxypropane-1,2,3-tri carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-4,6,16 ,18-tetramethoxy-8,9-bis(oxidanyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,1 7]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate;2-oxidanylpro pane-1,2,3-tricarboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "citric acid;2-[(3S)-2,5-diketo-3-methyl-pyrrolidino]benzoic acid [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-t etramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methy l ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C37H50N2O10.C6H8O7/c1-7-38-17-34(18-49-32(42)20-1 0-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16- 35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36;7-3(8)1-6(13,5(11)12)2- 4(9)10/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3;13H,1-2H2,(H,7,8)( H,9,10)(H,11,12)/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33?,34-,35+,36+,37+;/m0. /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "INBLZNJHDLEWPS-NQHSXROYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "874.37354839" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C43H58N2O17" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "874.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)C OC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2[C@@H]([C@@](C31)([C@]5( C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[ C@@H](C8=O)C.C(C(=O)O)C(CC(=O)O)(C(=O)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 "2021.05.07" }, value fval { 276, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "874.37354839" } }, count { heavy-atom 62, atom-chiral 14, atom-chiral-def 13, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }