PC-Compounds ::= { { id { id cid 73897290 }, 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, 121, 122, 123 }, element { o, o, o, o, o, o, o, o, o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 44, 44, 44, 45, 45, 45, 46, 47, 47, 47, 48, 48, 49, 49, 49, 50, 50, 51, 51, 51, 52, 52, 52, 53, 54, 55, 56, 56, 57, 57, 58, 58, 58, 59, 60, 60, 60, 61, 61, 61 }, aid2 { 27, 55, 25, 98, 38, 41, 33, 107, 41, 53, 37, 58, 35, 42, 112, 43, 54, 55, 19, 20, 23, 16, 21, 70, 16, 22, 31, 54, 97, 17, 18, 19, 62, 63, 20, 64, 65, 66, 67, 68, 69, 22, 31, 26, 29, 71, 72, 25, 27, 36, 73, 28, 74, 32, 34, 30, 75, 33, 40, 76, 44, 45, 77, 37, 47, 78, 35, 35, 42, 39, 79, 38, 43, 80, 81, 82, 48, 83, 46, 49, 50, 84, 85, 86, 87, 43, 51, 46, 88, 89, 90, 91, 92, 93, 52, 94, 95, 96, 53, 99, 100, 101, 102, 56, 103, 104, 105, 106, 108, 109, 110, 111, 57, 60, 59, 113, 59, 61, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, 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, double, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 25, top 27, bottom 36, below 73, parity any, type tetrahedral }, tetrahedral { center 25, above 2, top 24, bottom 28, below 74, parity any, type tetrahedral }, tetrahedral { center 27, above 1, top 24, bottom 30, below 75, parity any, type tetrahedral }, tetrahedral { center 28, above 25, top 33, bottom 40, below 76, parity any, type tetrahedral }, tetrahedral { center 30, above 27, top 37, bottom 47, below 78, parity any, type tetrahedral }, tetrahedral { center 33, above 4, top 28, bottom 39, below 79, parity any, type tetrahedral }, tetrahedral { center 37, above 6, top 30, bottom 48, below 83, parity any, type tetrahedral }, tetrahedral { center 39, above 33, top 49, bottom 50, below 84, parity any, type tetrahedral }, tetrahedral { center 41, above 3, top 5, bottom 43, below 51, parity any, type tetrahedral }, planar { left 48, ltop 37, lbottom 99, right 53, rtop 5, rbottom 111, parity any, type planar }, planar { left 50, ltop 39, lbottom 103, right 56, rtop 59, rbottom 113, parity same, type planar }, planar { left 57, ltop 54, lbottom 61, right 59, rtop 56, rbottom 117, parity same, type planar } }, 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, 121, 122, 123 }, conformers { { x { { 36567, 10, -4 }, { 25105, 10, -4 }, { 99438, 10, -4 }, { 51388, 10, -4 }, { 801, 10, -2 }, { 47799, 10, -4 }, { 110196, 10, -4 }, { 119238, 10, -4 }, { 75216, 10, -4 }, { 94954, 10, -4 }, { 20248, 10, -4 }, { 48917, 10, -4 }, { 74753, 10, -4 }, { 74753, 10, -4 }, { 84642, 10, -4 }, { 68917, 10, -4 }, { 63917, 10, -4 }, { 63917, 10, -4 }, { 53917, 10, -4 }, { 53917, 10, -4 }, { 84215, 10, -4 }, { 84215, 10, -4 }, { 38917, 10, -4 }, { 4237, 10, -3 }, { 34136, 10, -4 }, { 92876, 10, -4 }, { 4418, 10, -3 }, { 34934, 10, -4 }, { 31256, 10, -4 }, { 53602, 10, -4 }, { 92876, 10, -4 }, { 101536, 10, -4 }, { 43966, 10, -4 }, { 92715, 10, -4 }, { 101536, 10, -4 }, { 52962, 10, -4 }, { 55411, 10, -4 }, { 101695, 10, -4 }, { 47316, 10, -4 }, { 267, 10, -2 }, { 89131, 10, -4 }, { 110636, 10, -4 }, { 84985, 10, -4 }, { 32993, 10, -4 }, { 2186, 10, -3 }, { 110716, 10, -4 }, { 61214, 10, -4 }, { 64833, 10, -4 }, { 43023, 10, -4 }, { 56738, 10, -4 }, { 91798, 10, -4 }, { 119396, 10, -4 }, { 71318, 10, -4 }, { 85439, 10, -4 }, { 26732, 10, -4 }, { 65769, 10, -4 }, { 78955, 10, -4 }, { 49608, 10, -4 }, { 6912, 10, -3 }, { 23382, 10, -4 }, { 82305, 10, -4 }, { 69743, 10, -4 }, { 6284, 10, -3 }, { 6284, 10, -3 }, { 69743, 10, -4 }, { 54994, 10, -4 }, { 48091, 10, -4 }, { 48091, 10, -4 }, { 54994, 10, -4 }, { 72827, 10, -4 }, { 33737, 10, -4 }, { 40695, 10, -4 }, { 43, 10, -1 }, { 33642, 10, -4 }, { 45302, 10, -4 }, { 29335, 10, -4 }, { 37083, 10, -4 }, { 5248, 10, -3 }, { 43068, 10, -4 }, { 55377, 10, -4 }, { 58672, 10, -4 }, { 50547, 10, -4 }, { 56533, 10, -4 }, { 5147, 10, -3 }, { 30219, 10, -4 }, { 21595, 10, -4 }, { 23182, 10, -4 }, { 39099, 10, -4 }, { 3407, 10, -3 }, { 26887, 10, -4 }, { 19739, 10, -4 }, { 16034, 10, -4 }, { 2398, 10, -3 }, { 65235, 10, -4 }, { 65934, 10, -4 }, { 57194, 10, -4 }, { 79042, 10, -4 }, { 2, 10, 0 }, { 68352, 10, -4 }, { 48622, 10, -4 }, { 40361, 10, -4 }, { 37423, 10, -4 }, { 59153, 10, -4 }, { 85823, 10, -4 }, { 93452, 10, -4 }, { 97774, 10, -4 }, { 57451, 10, -4 }, { 116316, 10, -4 }, { 124777, 10, -4 }, { 122475, 10, -4 }, { 69098, 10, -4 }, { 124642, 10, -4 }, { 71832, 10, -4 }, { 43511, 10, -4 }, { 5073, 10, -3 }, { 55706, 10, -4 }, { 65099, 10, -4 }, { 1754, 10, -3 }, { 21304, 10, -4 }, { 29223, 10, -4 }, { 88147, 10, -4 }, { 84382, 10, -4 }, { 76463, 10, -4 } }, y { { -22127, 10, -4 }, { -4426, 10, -4 }, { -33328, 10, -4 }, { 7428, 10, -4 }, { -38616, 10, -4 }, { -35312, 10, -4 }, { 1247, 10, -3 }, { -2499, 10, -4 }, { -22697, 10, -4 }, { 3119, 10, -3 }, { -16324, 10, -4 }, { 247, 10, -3 }, { 10517, 10, -4 }, { -5578, 10, -4 }, { 18145, 10, -4 }, { 247, 10, -3 }, { 1113, 10, -3 }, { -6191, 10, -4 }, { 1113, 10, -3 }, { -6191, 10, -4 }, { 747, 10, -3 }, { -253, 10, -3 }, { 247, 10, -3 }, { -5808, 10, -4 }, { -133, 10, -4 }, { -753, 10, -3 }, { -15642, 10, -4 }, { 9835, 10, -4 }, { 8898, 10, -4 }, { -18993, 10, -4 }, { 1247, 10, -3 }, { -253, 10, -3 }, { 14129, 10, -4 }, { -17945, 10, -4 }, { 747, 10, -3 }, { -1328, 10, -4 }, { -28828, 10, -4 }, { -23223, 10, -4 }, { 23551, 10, -4 }, { 1551, 10, -3 }, { -34322, 10, -4 }, { -7599, 10, -4 }, { -24834, 10, -4 }, { 18746, 10, -4 }, { 5477, 10, -4 }, { -18015, 10, -4 }, { -12508, 10, -4 }, { -32178, 10, -4 }, { 32582, 10, -4 }, { 202, 10, -2 }, { -4396, 10, -3 }, { -22981, 10, -4 }, { -39791, 10, -4 }, { 28113, 10, -4 }, { -23937, 10, -4 }, { 24494, 10, -4 }, { 35725, 10, -4 }, { -45147, 10, -4 }, { 33916, 10, -4 }, { -33358, 10, -4 }, { 45147, 10, -4 }, { 1325, 10, -3 }, { 17236, 10, -4 }, { -12296, 10, -4 }, { -8311, 10, -4 }, { 17236, 10, -4 }, { 1325, 10, -3 }, { -8311, 10, -4 }, { -12296, 10, -4 }, { 1641, 10, -3 }, { -937, 10, -4 }, { -347, 10, -3 }, { 36, 10, -3 }, { -6313, 10, -4 }, { -2174, 10, -3 }, { 7174, 10, -4 }, { 11018, 10, -4 }, { -12895, 10, -4 }, { 7994, 10, -4 }, { -7038, 10, -4 }, { 1087, 10, -4 }, { 4382, 10, -4 }, { -34926, 10, -4 }, { 28153, 10, -4 }, { 20615, 10, -4 }, { 19029, 10, -4 }, { 10405, 10, -4 }, { 17669, 10, -4 }, { 24852, 10, -4 }, { 19822, 10, -4 }, { 11304, 10, -4 }, { 3357, 10, -4 }, { -349, 10, -4 }, { -17228, 10, -4 }, { -8488, 10, -4 }, { -7789, 10, -4 }, { 15483, 10, -4 }, { -908, 10, -4 }, { -27073, 10, -4 }, { 35244, 10, -4 }, { 38182, 10, -4 }, { 2992, 10, -3 }, { 1449, 10, -3 }, { -45614, 10, -4 }, { -49936, 10, -4 }, { -42307, 10, -4 }, { 6131, 10, -4 }, { -28363, 10, -4 }, { -26061, 10, -4 }, { -176, 10, -2 }, { -4558, 10, -3 }, { -5537, 10, -4 }, { 23197, 10, -4 }, { -46269, 10, -4 }, { -51245, 10, -4 }, { -44025, 10, -4 }, { 38636, 10, -4 }, { -3128, 10, -3 }, { -392, 10, -2 }, { -35436, 10, -4 }, { 4307, 10, -3 }, { 50989, 10, -4 }, { 47224, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, wavy, wavy, wavy, aromatic, wavy, aromatic, wavy, aromatic, wavy, wavy, aromatic, crossed }, aid1 { 24, 25, 26, 26, 27, 28, 30, 32, 33, 34, 37, 38, 39, 41, 42, 48 }, aid2 { 36, 2, 32, 34, 1, 40, 47, 42, 4, 38, 6, 46, 49, 51, 46, 53 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 187, 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 14 }, { 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 5 }, { 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 5 }, { 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 '00000371F07FBC000000000000000000000000000001220000003C40 80000000000040010000001E00100800000D1CE19806030E83C00600A803A5F25C028208002420 00088801EC08D89C373686F53FA67960A5F4178CB9C7F8FFFEEEE000030800180000C000061000 300000000000000000'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 "[(19Z,21Z)-2,15,17-trihydroxy-1 '-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-spiro[8,33 -dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2 ,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate" }, { 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 "acetic acid [(19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1 '-(2-methylpropyl)-6,23,32-trioxo-13-spiro[8,33-dioxa-24,27,29-triazapentacycl o[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4 '-piperidine]yl] 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 "[(19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7 ,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33- dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.0 26,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine ]-13-yl] acetate" }, { 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 "[(19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,2 2-heptamethyl-1 '-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23 .6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4 '-piperidine]-13-yl] acetate" }, { 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 "[(19Z,21Z)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1 '-(2-methylpropyl)-2,15,17-tris(oxidanyl)-6,23,32-tris(oxidanylidene)spiro[8,3 3-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31), 2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ethanoate" }, { 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 "acetic acid [(19Z,21Z)-2,15,17-trihydroxy-1 '-isobutyl-6,23,32-triketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-spiro[8,3 3-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31), 2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] 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/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34 -31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9 )51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/ h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12 -,20-15?,24-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ATEBXHFBFRCZMA-BKUIEDEFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 63, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "846.44150881" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C46H62N4O11" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "847.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C( =C(C6=C5C(=O)C(O6)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1/C=C\C=C(/C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O )C(=C(C6=C5C(=O)C(O6)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)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 "2021.05.07" }, value fval { 206, 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 "846.44150881" } }, count { heavy-atom 61, atom-chiral 9, atom-chiral-def 0, atom-chiral-undef 9, bond-chiral 3, bond-chiral-def 2, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }