PC-Compounds ::= { { id { id cid 24791044 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 13, 13, 14, 15, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 37, 38, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 50, 51, 51, 52, 52, 53, 54, 54, 55, 55, 56, 56, 57, 58, 58, 58, 59, 59, 60, 60, 60 }, aid2 { 19, 25, 17, 36, 20, 37, 21, 82, 22, 83, 30, 39, 26, 31, 40, 36, 37, 39, 40, 42, 99, 53, 46, 53, 101, 17, 18, 20, 61, 19, 25, 22, 26, 29, 23, 62, 21, 63, 24, 27, 23, 64, 65, 66, 28, 33, 34, 67, 68, 30, 31, 69, 70, 30, 32, 71, 72, 73, 74, 32, 75, 35, 76, 77, 78, 79, 80, 81, 84, 85, 86, 38, 41, 87, 88, 89, 43, 42, 44, 45, 46, 90, 91, 92, 93, 47, 94, 48, 95, 50, 96, 49, 97, 49, 98, 100, 51, 52, 54, 102, 55, 103, 56, 57, 104, 57, 105, 58, 59, 106, 107, 108, 109, 60, 110, 111, 112, 113 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, double, 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, double, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 17, top 18, bottom 20, below 61, parity any, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 16, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 16, top 22, bottom 26, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 17, bottom 23, below 62, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 16, bottom 21, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 4, top 24, bottom 20, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 5, top 18, bottom 23, below 64, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 6, top 26, bottom 28, below 74, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 8, top 27, bottom 32, below 75, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 13, top 40, bottom 46, below 90, parity clockwise, type tetrahedral }, tetrahedral { center 46, above 15, top 50, bottom 42, below 96, parity counterclockwise, type tetrahedral }, planar { left 56, ltop 53, lbottom 58, right 59, rtop 110, rbottom 60, parity opposite, 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 }, conformers { { x { { 51483, 10, -4 }, { 63053, 10, -4 }, { 70654, 10, -4 }, { 74821, 10, -4 }, { 24962, 10, -4 }, { 35446, 10, -4 }, { 2869, 10, -3 }, { 75875, 10, -4 }, { 75913, 10, -4 }, { 75138, 10, -4 }, { 47693, 10, -4 }, { 63628, 10, -4 }, { 90017, 10, -4 }, { 72593, 10, -4 }, { 6811, 10, -3 }, { 51755, 10, -4 }, { 53274, 10, -4 }, { 42517, 10, -4 }, { 45059, 10, -4 }, { 60994, 10, -4 }, { 64821, 10, -4 }, { 34156, 10, -4 }, { 35436, 10, -4 }, { 60994, 10, -4 }, { 59766, 10, -4 }, { 3869, 10, -3 }, { 71552, 10, -4 }, { 51755, 10, -4 }, { 33278, 10, -4 }, { 42517, 10, -4 }, { 68804, 10, -4 }, { 59172, 10, -4 }, { 63971, 10, -4 }, { 72102, 10, -4 }, { 56897, 10, -4 }, { 66134, 10, -4 }, { 77724, 10, -4 }, { 59435, 10, -4 }, { 38034, 10, -4 }, { 73287, 10, -4 }, { 87384, 10, -4 }, { 80358, 10, -4 }, { 30963, 10, -4 }, { 89972, 10, -4 }, { 94455, 10, -4 }, { 7777, 10, -3 }, { 99631, 10, -4 }, { 104114, 10, -4 }, { 106702, 10, -4 }, { 84841, 10, -4 }, { 82253, 10, -4 }, { 945, 10, -2 }, { 65522, 10, -4 }, { 89324, 10, -4 }, { 101571, 10, -4 }, { 55863, 10, -4 }, { 98983, 10, -4 }, { 48792, 10, -4 }, { 53275, 10, -4 }, { 43616, 10, -4 }, { 57148, 10, -4 }, { 39897, 10, -4 }, { 614, 10, -2 }, { 29201, 10, -4 }, { 29243, 10, -4 }, { 34078, 10, -4 }, { 63585, 10, -4 }, { 64645, 10, -4 }, { 75297, 10, -4 }, { 77099, 10, -4 }, { 3565, 10, -3 }, { 2755, 10, -3 }, { 30905, 10, -4 }, { 43726, 10, -4 }, { 74806, 10, -4 }, { 69959, 10, -4 }, { 65575, 10, -4 }, { 57982, 10, -4 }, { 73707, 10, -4 }, { 78091, 10, -4 }, { 70498, 10, -4 }, { 77921, 10, -4 }, { 2, 10, 0 }, { 62935, 10, -4 }, { 55487, 10, -4 }, { 5086, 10, -3 }, { 54832, 10, -4 }, { 55282, 10, -4 }, { 64038, 10, -4 }, { 81963, 10, -4 }, { 35347, 10, -4 }, { 26579, 10, -4 }, { 26579, 10, -4 }, { 85588, 10, -4 }, { 9285, 10, -3 }, { 76165, 10, -4 }, { 101236, 10, -4 }, { 108498, 10, -4 }, { 91622, 10, -4 }, { 112691, 10, -4 }, { 63726, 10, -4 }, { 76264, 10, -4 }, { 96105, 10, -4 }, { 87719, 10, -4 }, { 10756, 10, -3 }, { 103367, 10, -4 }, { 44408, 10, -4 }, { 44408, 10, -4 }, { 53176, 10, -4 }, { 57659, 10, -4 }, { 4522, 10, -3 }, { 37627, 10, -4 }, { 42011, 10, -4 } }, y { { -56579, 10, -4 }, { -43955, 10, -4 }, { -30322, 10, -4 }, { -18495, 10, -4 }, { -30013, 10, -4 }, { -2185, 10, -4 }, { -18495, 10, -4 }, { 5625, 10, -4 }, { -55558, 10, -4 }, { -47052, 10, -4 }, { 10062, 10, -4 }, { 17872, 10, -4 }, { 19767, 10, -4 }, { 51333, 10, -4 }, { 34602, 10, -4 }, { -31561, 10, -4 }, { -41866, 10, -4 }, { -27734, 10, -4 }, { -4827, 10, -3 }, { -27734, 10, -4 }, { -18495, 10, -4 }, { -33947, 10, -4 }, { -44284, 10, -4 }, { -9256, 10, -4 }, { -50122, 10, -4 }, { -18495, 10, -4 }, { -11078, 10, -4 }, { -5429, 10, -4 }, { -23907, 10, -4 }, { -9256, 10, -4 }, { -1446, 10, -4 }, { 1302, 10, -4 }, { 1852, 10, -4 }, { -628, 10, -3 }, { 1104, 10, -3 }, { -53468, 10, -4 }, { -37393, 10, -4 }, { -60893, 10, -4 }, { 7474, 10, -4 }, { 15284, 10, -4 }, { -34805, 10, -4 }, { 22355, 10, -4 }, { 14545, 10, -4 }, { -25146, 10, -4 }, { -41876, 10, -4 }, { 32014, 10, -4 }, { -22558, 10, -4 }, { -39288, 10, -4 }, { -29629, 10, -4 }, { 39085, 10, -4 }, { 48745, 10, -4 }, { 36497, 10, -4 }, { 44262, 10, -4 }, { 55816, 10, -4 }, { 43568, 10, -4 }, { 4685, 10, -3 }, { 53227, 10, -4 }, { 39779, 10, -4 }, { 56509, 10, -4 }, { 59097, 10, -4 }, { -34619, 10, -4 }, { -55023, 10, -4 }, { -33921, 10, -4 }, { -37674, 10, -4 }, { -43982, 10, -4 }, { -50334, 10, -4 }, { -55006, 10, -4 }, { -46296, 10, -4 }, { -16019, 10, -4 }, { -8308, 10, -4 }, { -18179, 10, -4 }, { -21534, 10, -4 }, { -29635, 10, -4 }, { -3175, 10, -4 }, { -3003, 10, -4 }, { 247, 10, -4 }, { 7841, 10, -4 }, { 3457, 10, -4 }, { -12269, 10, -4 }, { -4675, 10, -4 }, { -291, 10, -4 }, { -13126, 10, -4 }, { -3373, 10, -3 }, { 1245, 10, -3 }, { 17077, 10, -4 }, { 9629, 10, -4 }, { -5674, 10, -3 }, { -65496, 10, -4 }, { -65046, 10, -4 }, { 16366, 10, -4 }, { 18929, 10, -4 }, { 18929, 10, -4 }, { 10161, 10, -4 }, { -20762, 10, -4 }, { -47865, 10, -4 }, { 38003, 10, -4 }, { -16569, 10, -4 }, { -43672, 10, -4 }, { 13778, 10, -4 }, { -28024, 10, -4 }, { 30218, 10, -4 }, { 50349, 10, -4 }, { 30508, 10, -4 }, { 61804, 10, -4 }, { 41963, 10, -4 }, { 57611, 10, -4 }, { 44163, 10, -4 }, { 35395, 10, -4 }, { 35395, 10, -4 }, { 60893, 10, -4 }, { 65086, 10, -4 }, { 60702, 10, -4 }, { 53108, 10, -4 } }, style { annotation { wavy, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 17, 18, 19, 21, 22, 30, 31, 41, 41, 42, 44, 45, 46, 47, 48, 50, 50, 51, 52, 54, 55 }, aid2 { 20, 2, 29, 62, 4, 5, 6, 8, 44, 45, 13, 47, 48, 15, 49, 49, 51, 52, 54, 55, 57, 57 } } } } } }, 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 { 179, 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 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { 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 14 }, { 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 '00000371F07E3C000000000000000000000000004800000000003060 C10000001A2000814000001E00100800000F7CE19806320882C006008802A1D218028200002400 00088881480CC80B363E80B51D86710867F6019BA987DAECFCCF80000000000000004200061000 308000000000000000'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 "[(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetoxy-1,9-dihydroxy -15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenyl-propanoyl]o xy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-1 3-en-2-yl] benzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "benzoic acid [(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hy droxy-3-[[(E)-2-methyl-1-oxobut-2-enyl]amino]-1-oxo-3-phenylpropoxy]-10,14,17, 17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 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 "[(1S,2S,4S,7R,9R,10S ,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3 S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]o xy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate" }, { 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 "[(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydro xy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl] oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec- 13-en-2-yl] benzoate" }, { 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 "[(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-10,14,17,17 -tetramethyl-15-[(2R,3S)-3-[[(E)-2-methylbut-2-enoyl]amino]-2-oxidanyl-3-pheny l-propanoyl]oxy-1,9-bis(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.03,1 0.04,7]heptadec-13-en-2-yl] benzoate" }, { 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 "benzoic acid [(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetoxy-1,9-dihydroxy-15-[(2R,3S)-2-hydr oxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenyl-propanoyl]oxy-11-keto-10,14,17 ,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 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/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-1 7-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49 )20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-1 9,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30+,31+,33-,34+ ,35+,36?,38-,43+,44-,45+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DBXFAPJCZABTDR-IRWSQOEYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "831.34660536" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C45H53NO14" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "831.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5 )OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)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 "C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@] 3([C@H](C4[C@@]([C@@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C) OC(=O)C)C)OC(=O)C6=CC=CC=C6)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 { 221, 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 "831.34660536" } }, count { heavy-atom 60, atom-chiral 11, atom-chiral-def 10, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }