INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3085, '', 'Barbatoside A', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:3001]O[c:3]2[cH:2][c:1]([CH:7]=[CH:8][CH2:9]O[C:105](=O)[CH2:104][C:103]([CH3:106])([CH2:102][C:101](=O)O)O[C@H:201]1O[C@@H:205]([CH2:206]O)[C@H:204](O)[C@@H:203](O)[C@@H:202]1O)[cH:6][c:5](O)[c:4]2O[C@@H:301]3O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]3O', 'COc2cc(C=CCOC(=O)CC(C)(CC(=O)O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)cc(O)c2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', '[CH3:57]O[c:154]2[cH:109][c:135]([CH:135]=[CH:124][CH2:66]O[C:172](=O)[CH2:44][C:78]([CH3:25])([CH2:44][C:9999](=O)O)O[C@H:98]1O[C@@H:78]([CH2:63]O)[C@H:71](O)[C@@H:78](O)[C@@H:75]1O)[cH:103][c:152](O)[c:135]2O[C@@H:107]3O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:75]3O', '46 48 C:3001 12.52 -6.97 C:106 21.62 -13.14 O 23.45 -13.27 O 18.60 -13.27 O 12.52 -5.57 O 23.03 -18.76 O 24.67 -11.17 O 8.89 -11.87 O 6.46 -4.87 O 18.16 -17.41 O 8.89 -3.47 O 20.60 -18.78 O 6.46 -7.67 O 18.16 -14.60 C:8 14.95 -11.17 C:7 13.73 -11.87 C:6 11.31 -11.87 C:2 12.52 -9.78 C:9 16.16 -11.87 C:306 11.31 -4.87 C:206 23.01 -17.36 C:102 22.24 -11.17 C:104 19.82 -11.17 O 11.31 -7.67 O 17.39 -11.17 O 8.89 -9.08 O 10.10 -6.97 O 21.78 -15.27 O 20.55 -13.18 C:101 23.45 -11.87 C:105 18.60 -11.87 C:1 12.52 -11.17 C:5 10.10 -11.17 C:3 11.31 -9.08 C:4 10.10 -9.78 C:303 7.67 -5.57 C:203 19.37 -16.70 C:304 8.89 -4.87 C:204 20.59 -17.38 C:302 7.67 -6.97 C:202 19.37 -15.30 C:305 10.10 -5.57 C:205 21.79 -16.67 C:301 8.89 -7.67 C:201 20.56 -14.58 C:103 21.03 -11.87 1 24 1 2 46 1 3 30 2 4 31 2 5 20 1 6 21 1 7 30 1 8 33 1 36 9 -1 37 10 -1 38 11 -2 39 12 -2 40 13 -2 41 14 -2 15 16 2 15 19 1 16 32 1 17 32 2 17 33 1 18 32 1 18 34 2 19 25 1 42 20 -1 43 21 -1 22 30 1 22 46 1 23 31 1 23 46 1 24 34 1 25 31 1 26 35 1 44 26 -1 27 42 1 27 44 1 28 43 1 28 45 1 45 29 -1 29 46 1 33 35 2 34 35 1 36 38 1 36 40 1 37 39 1 37 41 1 38 42 1 39 43 1 40 44 1 41 45 1', '46 48 C 12.52 -6.97 C 21.62 -13.14 O 23.45 -13.27 O 18.60 -13.27 O 12.52 -5.57 O 23.03 -18.76 O 24.67 -11.17 O 8.89 -11.87 O 6.46 -4.87 O 18.16 -17.41 O 8.89 -3.47 O 20.60 -18.78 O 6.46 -7.67 O 18.16 -14.60 C 14.95 -11.17 C 13.73 -11.87 C 11.31 -11.87 C 12.52 -9.78 C 16.16 -11.87 C 11.31 -4.87 C 23.01 -17.36 C 22.24 -11.17 C 19.82 -11.17 O 11.31 -7.67 O 17.39 -11.17 O 8.89 -9.08 O 10.10 -6.97 O 21.78 -15.27 O 20.55 -13.18 C 23.45 -11.87 C 18.60 -11.87 C 12.52 -11.17 C 10.10 -11.17 C 11.31 -9.08 C 10.10 -9.78 C 7.67 -5.57 C 19.37 -16.70 C 8.89 -4.87 C 20.59 -17.38 C 7.67 -6.97 C 19.37 -15.30 C 10.10 -5.57 C 21.79 -16.67 C 8.89 -7.67 C 20.56 -14.58 C 21.03 -11.87 1 24 1 2 46 1 3 30 2 4 31 2 5 20 1 6 21 1 7 30 1 8 33 1 36 9 -1 37 10 -1 38 11 -2 39 12 -2 40 13 -2 41 14 -2 15 16 2 15 19 1 16 32 1 17 32 2 17 33 1 18 32 1 18 34 2 19 25 1 42 20 -1 43 21 -1 22 30 1 22 46 1 23 31 1 23 46 1 24 34 1 25 31 1 26 35 1 44 26 -1 27 42 1 27 44 1 28 43 1 28 45 1 45 29 -1 29 46 1 33 35 2 34 35 1 36 38 1 36 40 1 37 39 1 37 41 1 38 42 1 39 43 1 40 44 1 41 45 1', '46 48 C:57 12.52 -6.97 C:25 21.62 -13.14 O 23.45 -13.27 O 18.60 -13.27 O 12.52 -5.57 O 23.03 -18.76 O 24.67 -11.17 O 8.89 -11.87 O 6.46 -4.87 O 18.16 -17.41 O 8.89 -3.47 O 20.60 -18.78 O 6.46 -7.67 O 18.16 -14.60 C:124 14.95 -11.17 C:135 13.73 -11.87 C:103 11.31 -11.87 C:109 12.52 -9.78 C:66 16.16 -11.87 C:62 11.31 -4.87 C:63 23.01 -17.36 C:44 22.24 -11.17 C:44 19.82 -11.17 O 11.31 -7.67 O 17.39 -11.17 O 8.89 -9.08 O 10.10 -6.97 O 21.78 -15.27 O 20.55 -13.18 C 23.45 -11.87 C:172 18.60 -11.87 C:135 12.52 -11.17 C:152 10.10 -11.17 C:154 11.31 -9.08 C:135 10.10 -9.78 C:78 7.67 -5.57 C:78 19.37 -16.70 C:71 8.89 -4.87 C:71 20.59 -17.38 C:75 7.67 -6.97 C:75 19.37 -15.30 C:78 10.10 -5.57 C:78 21.79 -16.67 C:107 8.89 -7.67 C:98 20.56 -14.58 C:78 21.03 -11.87 1 24 1 2 46 1 3 30 2 4 31 2 5 20 1 6 21 1 7 30 1 8 33 1 36 9 -1 37 10 -1 38 11 -2 39 12 -2 40 13 -2 41 14 -2 15 16 2 15 19 1 16 32 1 17 32 2 17 33 1 18 32 1 18 34 2 19 25 1 42 20 -1 43 21 -1 22 30 1 22 46 1 23 31 1 23 46 1 24 34 1 25 31 1 26 35 1 44 26 -1 27 42 1 27 44 1 28 43 1 28 45 1 45 29 -1 29 46 1 33 35 2 34 35 1 36 38 1 36 40 1 37 39 1 37 41 1 38 42 1 39 43 1 40 44 1 41 45 1', 'C28H40O18', 664.289, 'M', 'ph_56_631_5', 438, '', '', '1', 1, NULL, NULL),
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(3100, '', '3-Hydroxymetyl-5-(3-hydroxypropyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxybenzodihydrofuran', 'Lignans', 'Neolignans', '', '[CH3:103001]O[c:103]3[cH:102][c:101]([CH:2]2O[c:8]1[c:7](O[CH3:7001])[cH:6][c:5]([CH2:5001][CH2:5002][CH2:5003]O)[cH:4][c:9]1[CH:3]2[CH2:3001]O)[cH:106][cH:105][c:104]3O', 'COc3cc(C2Oc1c(OC)cc(CCCO)cc1C2CO)ccc3O', '[CH3:56]O[c:147]3[cH:109][c:135]([CH:88]2O[c:144]1[c:147](O[CH3:56])[cH:113][c:133]([CH2:32][CH2:35][CH2:62]O)[cH:116][c:128]1[CH:54]2[CH2:64]O)[cH:119][cH:114][c:146]3O', '26 28 C:7001 22.28 -6.13 C:103001 25.22 -13.39 O 12.59 -6.13 O 16.63 -10.35 O 23.12 -14.60 C:6 18.64 -5.43 C:4 17.43 -7.53 C:5003 13.80 -5.43 C:5002 15.01 -6.13 C:3001 17.99 -10.64 C:5001 16.23 -5.43 C:105 21.02 -13.39 C:106 20.32 -12.17 C:102 22.42 -10.96 O 21.06 -5.43 O 24.52 -12.17 O 20.89 -8.47 C:5 17.43 -6.13 C:7 19.85 -6.13 C:9 18.64 -8.23 C:8 19.85 -7.53 C:3 18.93 -9.60 C:2 20.32 -9.75 C:104 22.42 -13.39 C:101 21.02 -10.96 C:103 23.12 -12.17 1 15 1 2 16 1 3 8 1 4 10 1 5 24 1 6 18 1 6 19 2 7 18 2 7 20 1 8 9 1 9 11 1 10 22 1 11 18 1 12 13 1 12 24 2 13 25 2 14 25 1 14 26 2 15 19 1 16 26 1 17 21 1 17 23 1 19 21 1 20 21 2 20 22 1 22 23 1 23 25 1 24 26 1', '26 28 C 22.28 -6.13 C 25.22 -13.39 O 12.59 -6.13 O 16.63 -10.35 O 23.12 -14.60 C 18.64 -5.43 C 17.43 -7.53 C 13.80 -5.43 C 15.01 -6.13 C 17.99 -10.64 C 16.23 -5.43 C 21.02 -13.39 C 20.32 -12.17 C 22.42 -10.96 O 21.06 -5.43 O 24.52 -12.17 O 20.89 -8.47 C 17.43 -6.13 C 19.85 -6.13 C 18.64 -8.23 C 19.85 -7.53 C 18.93 -9.60 C 20.32 -9.75 C 22.42 -13.39 C 21.02 -10.96 C 23.12 -12.17 1 15 1 2 16 1 3 8 1 4 10 1 5 24 1 6 18 1 6 19 2 7 18 2 7 20 1 8 9 1 9 11 1 10 22 1 11 18 1 12 13 1 12 24 2 13 25 2 14 25 1 14 26 2 15 19 1 16 26 1 17 21 1 17 23 1 19 21 1 20 21 2 20 22 1 22 23 1 23 25 1 24 26 1', '26 28 C:56 22.28 -6.13 C:56 25.22 -13.39 O 12.59 -6.13 O 16.63 -10.35 O 23.12 -14.60 C:113 18.64 -5.43 C:116 17.43 -7.53 C:62 13.80 -5.43 C:35 15.01 -6.13 C:64 17.99 -10.64 C:32 16.23 -5.43 C:114 21.02 -13.39 C:119 20.32 -12.17 C:109 22.42 -10.96 O 21.06 -5.43 O 24.52 -12.17 O 20.89 -8.47 C:133 17.43 -6.13 C:147 19.85 -6.13 C:128 18.64 -8.23 C:144 19.85 -7.53 C:54 18.93 -9.60 C:88 20.32 -9.75 C:146 22.42 -13.39 C:135 21.02 -10.96 C:147 23.12 -12.17 1 15 1 2 16 1 3 8 1 4 10 1 5 24 1 6 18 1 6 19 2 7 18 2 7 20 1 8 9 1 9 11 1 10 22 1 11 18 1 12 13 1 12 24 2 13 25 2 14 25 1 14 26 2 15 19 1 16 26 1 17 21 1 17 23 1 19 21 1 20 21 2 20 22 1 22 23 1 23 25 1 24 26 1', 'C20H24O6', 360.21, 'C', 'ph_56_759_22', 2002, '', '', '1', 1, NULL, NULL),
(3101, 'Erysubin C', '', 'Flavonoids', 'Pterocarpanoids', '', '[H][C@@:3]24[CH2:2]O[c:9]1[cH:8][c:7](O[CH3:7001])[c:6]([CH:6001]=O)[cH:5][c:10]1[C@:4]2([H])O[c:106]3[cH:105][c:104](O)[cH:103][cH:102][c:101]34', '[H][C@@]24COc1cc(OC)c(C=O)cc1[C@]2([H])Oc3cc(O)ccc34', '[H][C@@:40]24[CH2:67]O[c:163]1[cH:101][c:164](O[CH3:57])[c:121]([CH:188]=O)[cH:133][c:115]1[C@:78]2([H])O[c:162]3[cH:99][c:160](O)[cH:109][cH:126][c:119]34', '24 27 H 18.52 -7.03 H 14.97 -9.06 C:7001 10.24 -6.34 O 22.05 -10.43 C:6001 11.43 -8.39 C:103 20.86 -8.39 C:102 19.69 -7.71 C:105 19.69 -10.43 C:5 13.78 -8.39 C:8 13.78 -5.67 C:2 17.33 -6.35 O 11.43 -5.66 O 16.15 -5.67 O 16.15 -9.75 C:104 20.86 -9.75 C:6 12.61 -7.71 C:7 12.61 -6.35 C:9 14.97 -6.35 C:106 18.51 -9.75 C:101 18.51 -8.39 C:10 14.97 -7.71 C:3 17.33 -7.71 C:4 16.15 -8.39 O 10.22 -7.69 22 1 -2 23 2 -2 3 12 1 4 15 1 5 16 1 6 7 2 6 15 1 7 20 1 8 15 2 8 19 1 9 16 1 9 21 2 10 17 1 10 18 2 11 13 1 11 22 1 12 17 1 13 18 1 14 19 1 14 23 1 16 17 2 18 21 1 19 20 2 20 22 1 21 23 1 22 23 1 5 24 2', '24 27 H 18.52 -7.03 H 14.97 -9.06 C 10.24 -6.34 O 22.05 -10.43 C 11.43 -8.39 C 20.86 -8.39 C 19.69 -7.71 C 19.69 -10.43 C 13.78 -8.39 C 13.78 -5.67 C 17.33 -6.35 O 11.43 -5.66 O 16.15 -5.67 O 16.15 -9.75 C 20.86 -9.75 C 12.61 -7.71 C 12.61 -6.35 C 14.97 -6.35 C 18.51 -9.75 C 18.51 -8.39 C 14.97 -7.71 C 17.33 -7.71 C 16.15 -8.39 O 10.22 -7.69 22 1 -2 23 2 -2 3 12 1 4 15 1 5 16 1 6 7 2 6 15 1 7 20 1 8 15 2 8 19 1 9 16 1 9 21 2 10 17 1 10 18 2 11 13 1 11 22 1 12 17 1 13 18 1 14 19 1 14 23 1 16 17 2 18 21 1 19 20 2 20 22 1 21 23 1 22 23 1 5 24 2', '24 27 H 18.52 -7.03 H 14.97 -9.06 C:57 10.24 -6.34 O 22.05 -10.43 C:188 11.43 -8.39 C:109 20.86 -8.39 C:126 19.69 -7.71 C:99 19.69 -10.43 C:133 13.78 -8.39 C:101 13.78 -5.67 C:67 17.33 -6.35 O 11.43 -5.66 O 16.15 -5.67 O 16.15 -9.75 C:160 20.86 -9.75 C:121 12.61 -7.71 C:164 12.61 -6.35 C:163 14.97 -6.35 C:162 18.51 -9.75 C:119 18.51 -8.39 C:115 14.97 -7.71 C:40 17.33 -7.71 C:78 16.15 -8.39 O 10.22 -7.69 22 1 -2 23 2 -2 3 12 1 4 15 1 5 16 1 6 7 2 6 15 1 7 20 1 8 15 2 8 19 1 9 16 1 9 21 2 10 17 1 10 18 2 11 13 1 11 22 1 12 17 1 13 18 1 14 19 1 14 23 1 16 17 2 18 21 1 19 20 2 20 22 1 21 23 1 22 23 1 5 24 2', 'C17H14O5', 298.195, 'A', 'ph_56_769_1', 2206, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3102, 'Erysubin D', '', 'Flavonoids', 'Pterocarpanoids', '', '[H][C@@:3]25[CH2:2]O[c:9]1[cH:8][c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6104])[CH3:6004])[cH:5][c:10]1[C@:4]2([H])O[c:106]4[c:105]3[CH2:105001][CH:105002](O)[C:105003]([CH3:105004])([CH3:105103])O[c:104]3[cH:103][cH:102][c:101]45', '[H][C@@]25COc1cc(O)c(CC=C(C)C)cc1[C@]2([H])Oc4c3CC(O)C(C)(C)Oc3ccc45', '[H][C@@:40]25[CH2:67]O[c:155]1[cH:104][c:156](O)[c:121]([CH2:29][CH:122]=[C:135]([CH3:18])[CH3:26])[cH:132][c:112]1[C@:79]2([H])O[c:159]4[c:103]3[CH2:26][CH:69](O)[C:77]([CH3:22])([CH3:25])O[c:154]3[cH:109][cH:123][c:118]45', '32 36 H 21.88 -7.25 H 18.33 -9.28 C:6004 11.18 -7.90 C:6104 12.39 -10.01 C:105103 25.94 -13.35 C:105004 26.67 -11.34 O 14.81 -5.88 O 24.25 -14.14 C:6002 13.60 -7.91 C:103 24.21 -8.61 C:102 23.05 -7.93 C:8 17.14 -5.89 C:5 17.14 -8.61 C:6001 14.81 -8.61 C:2 20.69 -6.57 C:105001 23.04 -12.04 O 19.51 -5.89 O 25.46 -10.64 O 19.51 -9.97 C:6003 12.39 -8.61 C:7 15.99 -6.57 C:6 15.99 -7.93 C:104 24.21 -9.97 C:9 18.33 -6.57 C:105 23.04 -10.64 C:10 18.33 -7.93 C:101 21.87 -8.61 C:106 21.87 -9.97 C:105002 24.24 -12.74 C:105003 25.46 -12.03 C:3 20.69 -7.93 C:4 19.51 -8.61 31 1 -2 32 2 -2 3 20 1 4 20 1 5 30 1 6 30 1 7 21 1 8 29 1 9 14 1 9 20 2 10 11 2 10 23 1 11 27 1 12 21 1 12 24 2 13 22 1 13 26 2 14 22 1 15 17 1 15 31 1 16 25 1 16 29 1 17 24 1 18 23 1 18 30 1 19 28 1 19 32 1 21 22 2 23 25 2 24 26 1 25 28 1 26 32 1 27 28 2 27 31 1 29 30 1 31 32 1', '32 36 H 21.88 -7.25 H 18.33 -9.28 C 11.18 -7.90 C 12.39 -10.01 C 25.94 -13.35 C 26.67 -11.34 O 14.81 -5.88 O 24.25 -14.14 C 13.60 -7.91 C 24.21 -8.61 C 23.05 -7.93 C 17.14 -5.89 C 17.14 -8.61 C 14.81 -8.61 C 20.69 -6.57 C 23.04 -12.04 O 19.51 -5.89 O 25.46 -10.64 O 19.51 -9.97 C 12.39 -8.61 C 15.99 -6.57 C 15.99 -7.93 C 24.21 -9.97 C 18.33 -6.57 C 23.04 -10.64 C 18.33 -7.93 C 21.87 -8.61 C 21.87 -9.97 C 24.24 -12.74 C 25.46 -12.03 C 20.69 -7.93 C 19.51 -8.61 31 1 -2 32 2 -2 3 20 1 4 20 1 5 30 1 6 30 1 7 21 1 8 29 1 9 14 1 9 20 2 10 11 2 10 23 1 11 27 1 12 21 1 12 24 2 13 22 1 13 26 2 14 22 1 15 17 1 15 31 1 16 25 1 16 29 1 17 24 1 18 23 1 18 30 1 19 28 1 19 32 1 21 22 2 23 25 2 24 26 1 25 28 1 26 32 1 27 28 2 27 31 1 29 30 1 31 32 1', '32 36 H 21.88 -7.25 H 18.33 -9.28 C:26 11.18 -7.90 C:18 12.39 -10.01 C:25 25.94 -13.35 C:22 26.67 -11.34 O 14.81 -5.88 O 24.25 -14.14 C:122 13.60 -7.91 C:109 24.21 -8.61 C:123 23.05 -7.93 C:104 17.14 -5.89 C:132 17.14 -8.61 C:29 14.81 -8.61 C:67 20.69 -6.57 C:26 23.04 -12.04 O 19.51 -5.89 O 25.46 -10.64 O 19.51 -9.97 C:135 12.39 -8.61 C:156 15.99 -6.57 C:121 15.99 -7.93 C:154 24.21 -9.97 C:155 18.33 -6.57 C:103 23.04 -10.64 C:112 18.33 -7.93 C:118 21.87 -8.61 C:159 21.87 -9.97 C:69 24.24 -12.74 C:77 25.46 -12.03 C:40 20.69 -7.93 C:79 19.51 -8.61 31 1 -2 32 2 -2 3 20 1 4 20 1 5 30 1 6 30 1 7 21 1 8 29 1 9 14 1 9 20 2 10 11 2 10 23 1 11 27 1 12 21 1 12 24 2 13 22 1 13 26 2 14 22 1 15 17 1 15 31 1 16 25 1 16 29 1 17 24 1 18 23 1 18 30 1 19 28 1 19 32 1 21 22 2 23 25 2 24 26 1 25 28 1 26 32 1 27 28 2 27 31 1 29 30 1 31 32 1', 'C25H28O5', 408.28, 'C', 'ph_56_769_2', 2206, '', '', '1', 1, NULL, NULL),
(3103, 'Erysubin E', '', 'Flavonoids', 'Pterocarpanoids', '', '[H][C@@:4]35O[c:106]2[c:105]1[CH:105001]=[C:105002](O)[C:105003]([CH3:105103])([CH3:105004])O[c:104]1[cH:103][cH:102][c:101]2[C@:3]3(O)[CH2:2]O[c:9]4[cH:8][c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6004])[CH3:6104])[cH:5][c:10]45', '[H][C@@]35Oc2c1C=C(O)C(C)(C)Oc1ccc2[C@]3(O)COc4cc(O)c(CC=C(C)C)cc45', '[H][C@@:85]35O[c:156]2[c:107]1[CH:116]=[C:130](O)[C:76]([CH3:28])([CH3:28])O[c:155]1[cH:110][cH:123][c:120]2[C@:77]3(O)[CH2:70]O[c:154]4[cH:104][c:156](O)[c:122]([CH2:29][CH:122]=[C:135]([CH3:26])[CH3:18])[cH:132][c:112]45', '32 36 O 21.89 -7.24 H 18.34 -9.27 C:6104 12.40 -10.00 C:6004 11.19 -7.89 C:105004 26.68 -11.34 C:105103 25.95 -13.35 O 14.82 -5.88 O 24.26 -14.14 C:6002 13.61 -7.90 C:103 24.22 -8.60 C:102 23.06 -7.92 C:8 17.15 -5.89 C:5 17.15 -8.60 C:6001 14.82 -8.60 C:2 20.70 -6.57 C:105001 23.05 -12.04 O 19.52 -5.89 O 25.47 -10.63 O 19.52 -9.96 C:6003 12.40 -8.60 C:7 16.00 -6.57 C:6 16.00 -7.92 C:104 24.22 -9.96 C:9 18.34 -6.57 C:105 23.05 -10.63 C:10 18.34 -7.92 C:101 21.88 -8.60 C:106 21.88 -9.96 C:105002 24.25 -12.74 C:105003 25.47 -12.03 C:3 20.70 -7.92 C:4 19.52 -8.60 31 1 -2 32 2 -2 3 20 1 4 20 1 5 30 1 6 30 1 7 21 1 8 29 1 9 14 1 9 20 2 10 11 2 10 23 1 11 27 1 12 21 1 12 24 2 13 22 1 13 26 2 14 22 1 15 17 1 15 31 1 16 25 1 16 29 2 17 24 1 18 23 1 18 30 1 19 28 1 19 32 1 21 22 2 23 25 2 24 26 1 25 28 1 26 32 1 27 28 2 27 31 1 29 30 1 31 32 1', '32 36 O 21.89 -7.24 H 18.34 -9.27 C 12.40 -10.00 C 11.19 -7.89 C 26.68 -11.34 C 25.95 -13.35 O 14.82 -5.88 O 24.26 -14.14 C 13.61 -7.90 C 24.22 -8.60 C 23.06 -7.92 C 17.15 -5.89 C 17.15 -8.60 C 14.82 -8.60 C 20.70 -6.57 C 23.05 -12.04 O 19.52 -5.89 O 25.47 -10.63 O 19.52 -9.96 C 12.40 -8.60 C 16.00 -6.57 C 16.00 -7.92 C 24.22 -9.96 C 18.34 -6.57 C 23.05 -10.63 C 18.34 -7.92 C 21.88 -8.60 C 21.88 -9.96 C 24.25 -12.74 C 25.47 -12.03 C 20.70 -7.92 C 19.52 -8.60 31 1 -2 32 2 -2 3 20 1 4 20 1 5 30 1 6 30 1 7 21 1 8 29 1 9 14 1 9 20 2 10 11 2 10 23 1 11 27 1 12 21 1 12 24 2 13 22 1 13 26 2 14 22 1 15 17 1 15 31 1 16 25 1 16 29 2 17 24 1 18 23 1 18 30 1 19 28 1 19 32 1 21 22 2 23 25 2 24 26 1 25 28 1 26 32 1 27 28 2 27 31 1 29 30 1 31 32 1', '32 36 O 21.89 -7.24 H 18.34 -9.27 C:18 12.40 -10.00 C:26 11.19 -7.89 C:28 26.68 -11.34 C:28 25.95 -13.35 O 14.82 -5.88 O 24.26 -14.14 C:122 13.61 -7.90 C:110 24.22 -8.60 C:123 23.06 -7.92 C:104 17.15 -5.89 C:132 17.15 -8.60 C:29 14.82 -8.60 C:70 20.70 -6.57 C:116 23.05 -12.04 O 19.52 -5.89 O 25.47 -10.63 O 19.52 -9.96 C:135 12.40 -8.60 C:156 16.00 -6.57 C:122 16.00 -7.92 C:155 24.22 -9.96 C:154 18.34 -6.57 C:107 23.05 -10.63 C:112 18.34 -7.92 C:120 21.88 -8.60 C:156 21.88 -9.96 C:130 24.25 -12.74 C:76 25.47 -12.03 C:77 20.70 -7.92 C:85 19.52 -8.60 31 1 -2 32 2 -2 3 20 1 4 20 1 5 30 1 6 30 1 7 21 1 8 29 1 9 14 1 9 20 2 10 11 2 10 23 1 11 27 1 12 21 1 12 24 2 13 22 1 13 26 2 14 22 1 15 17 1 15 31 1 16 25 1 16 29 2 17 24 1 18 23 1 18 30 1 19 28 1 19 32 1 21 22 2 23 25 2 24 26 1 25 28 1 26 32 1 27 28 2 27 31 1 29 30 1 31 32 1', 'C25H26O6', 422.272, 'C', 'ph_56_769_3', 2206, '', '', '1', 1, NULL, NULL),
(3105, 'E-Aglawone', '', 'Steroids', 'Pregnanes', '', '[H][C@@:5]34[CH2:6][CH2:7][C@:8]1([H])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([CH3:18])[C:17](=[CH:20][CH3:21])[C:16](=O)[CH2:15][C@@:14]12[H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[CH2:4]4', '[H][C@@]34CC[C@]1([H])[C@]([H])(CC[C@]2(C)C(=CC)C(=O)C[C@@]12[H])[C@@]3(C)CC[C@@H](O)C4', '[H][C@@:39]34[CH2:28][CH2:32][C@:34]1([H])[C@:54]([H])([CH2:21][CH2:36][C@:43]2([CH3:18])[C:148](=[CH:129][CH3:13])[C:207](=O)[CH2:38][C@@:50]12[H])[C@@:36]3([CH3:11])[CH2:32][CH2:29][C@@H:66](O)[CH2:36]4', '27 30 H 19.57 -9.72 C:19 17.13 -9.70 C:2 14.71 -11.11 C:12 19.57 -8.31 C:11 18.35 -8.99 C:6 18.35 -13.21 C:3 14.71 -12.50 C:1 15.91 -10.39 C:7 19.57 -12.50 C:17 22.10 -8.56 C:15 22.10 -10.82 C:16 22.93 -9.69 C:13 20.77 -8.99 C:14 20.77 -10.39 C:5 17.13 -12.50 C:9 18.35 -10.39 C:4 15.91 -13.21 C:8 19.57 -11.11 C:10 17.13 -11.11 C:18 20.80 -7.59 C:20 22.53 -7.23 O 13.49 -13.19 H 17.18 -13.89 H 20.77 -11.79 O 24.32 -9.69 H 18.35 -11.79 C:21 21.59 -6.19 18 1 -1 19 2 -1 3 7 1 3 8 1 4 5 1 4 13 1 5 16 1 6 9 1 6 15 1 7 17 1 8 19 1 9 18 1 10 12 1 10 13 1 11 12 1 11 14 1 13 14 1 14 18 1 15 17 1 15 19 1 16 18 1 16 19 1 13 20 -1 10 21 2 7 22 -2 15 23 -2 14 24 -2 12 25 2 16 26 -2 21 27 1', '27 30 H 19.57 -9.72 C 17.13 -9.70 C 14.71 -11.11 C 19.57 -8.31 C 18.35 -8.99 C 18.35 -13.21 C 14.71 -12.50 C 15.91 -10.39 C 19.57 -12.50 C 22.10 -8.56 C 22.10 -10.82 C 22.93 -9.69 C 20.77 -8.99 C 20.77 -10.39 C 17.13 -12.50 C 18.35 -10.39 C 15.91 -13.21 C 19.57 -11.11 C 17.13 -11.11 C 20.80 -7.59 C 22.53 -7.23 O 13.49 -13.19 H 17.18 -13.89 H 20.77 -11.79 O 24.32 -9.69 H 18.35 -11.79 C 21.59 -6.19 18 1 -1 19 2 -1 3 7 1 3 8 1 4 5 1 4 13 1 5 16 1 6 9 1 6 15 1 7 17 1 8 19 1 9 18 1 10 12 1 10 13 1 11 12 1 11 14 1 13 14 1 14 18 1 15 17 1 15 19 1 16 18 1 16 19 1 13 20 -1 10 21 2 7 22 -2 15 23 -2 14 24 -2 12 25 2 16 26 -2 21 27 1', '27 30 H 19.57 -9.72 C:11 17.13 -9.70 C:29 14.71 -11.11 C:36 19.57 -8.31 C:21 18.35 -8.99 C:28 18.35 -13.21 C:66 14.71 -12.50 C:32 15.91 -10.39 C:32 19.57 -12.50 C:148 22.10 -8.56 C:38 22.10 -10.82 C:207 22.93 -9.69 C:43 20.77 -8.99 C:50 20.77 -10.39 C:39 17.13 -12.50 C:54 18.35 -10.39 C:36 15.91 -13.21 C:34 19.57 -11.11 C:36 17.13 -11.11 C:18 20.80 -7.59 C:129 22.53 -7.23 O 13.49 -13.19 H 17.18 -13.89 H 20.77 -11.79 O 24.32 -9.69 H 18.35 -11.79 C:13 21.59 -6.19 18 1 -1 19 2 -1 3 7 1 3 8 1 4 5 1 4 13 1 5 16 1 6 9 1 6 15 1 7 17 1 8 19 1 9 18 1 10 12 1 10 13 1 11 12 1 11 14 1 13 14 1 14 18 1 15 17 1 15 19 1 16 18 1 16 19 1 13 20 -1 10 21 2 7 22 -2 15 23 -2 14 24 -2 12 25 2 16 26 -2 21 27 1', 'C21H32O2', 316.255, 'C', 'ph_56_775_1', 1832, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(3121, '', '(3R,9R)-3-Hydroxy-7,8-dihydro-b-ionyl 6-O-b-D-apiofuranosyl-b-D-glucopyranoside', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:13][C:5]3=[C:6]([CH2:7][CH2:8][C@@H:9]([CH3:10])O[C@@H:101]2O[C@H:105]([CH2:106]O[C@@H:201]1O[CH2:204][C@:203](O)([CH2:205]O)[C@H:202]1O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[C:1]([CH3:12])([CH3:11])[CH2:2][C@H:3](O)[CH2:4]3', 'CC3=C(CC[C@@H](C)O[C@@H]2O[C@H](CO[C@@H]1OC[C@](O)(CO)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C[C@H](O)C3', '[CH3:20][C:125]3=[C:139]([CH2:25][CH2:39][C@@H:76]([CH3:20])O[C@@H:102]2O[C@H:77]([CH2:69]O[C@@H:111]1O[CH2:75][C@:81](O)([CH2:66]O)[C@H:78]1O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O)[C:40]([CH3:29])([CH3:30])[CH2:50][C@H:66](O)[CH2:41]3', '35 37 C:13 22.45 -6.22 C:10 18.82 -8.32 O 11.73 -5.43 O 27.31 -6.22 O 15.18 -13.21 O 17.60 -14.61 O 20.03 -13.21 O 12.40 -10.26 O 10.57 -8.62 C:205 11.04 -6.64 C:7 22.45 -9.02 C:8 21.24 -8.32 C:106 15.18 -10.42 C:204 12.45 -6.64 C:4 24.89 -6.22 C:2 26.10 -8.32 O 15.18 -9.02 O 13.82 -6.93 O 20.03 -10.42 O 17.60 -10.42 C:5 23.68 -6.92 C:6 23.68 -8.32 C:9 20.03 -9.02 C:3 26.10 -6.92 C:105 16.39 -11.12 C:104 16.39 -12.52 C:103 17.60 -13.21 C:102 18.82 -12.52 C:201 13.97 -8.32 C:101 18.82 -11.12 C:202 12.69 -8.89 C:1 24.89 -9.02 C:203 11.74 -7.85 C:11 23.68 -9.72 C:12 26.10 -9.72 1 21 1 2 23 1 3 10 1 24 4 -1 26 5 -2 27 6 -1 28 7 -2 31 8 -2 33 9 -2 33 10 -1 11 12 1 11 22 1 12 23 1 13 17 1 25 13 -1 14 18 1 14 33 1 15 21 1 15 24 1 16 24 1 16 32 1 29 17 -1 18 29 1 23 19 -2 30 19 -1 20 25 1 20 30 1 21 22 2 22 32 1 25 26 1 26 27 1 27 28 1 28 30 1 29 31 1 31 33 1 32 34 1 32 35 1', '35 37 C 22.45 -6.22 C 18.82 -8.32 O 11.73 -5.43 O 27.31 -6.22 O 15.18 -13.21 O 17.60 -14.61 O 20.03 -13.21 O 12.40 -10.26 O 10.57 -8.62 C 11.04 -6.64 C 22.45 -9.02 C 21.24 -8.32 C 15.18 -10.42 C 12.45 -6.64 C 24.89 -6.22 C 26.10 -8.32 O 15.18 -9.02 O 13.82 -6.93 O 20.03 -10.42 O 17.60 -10.42 C 23.68 -6.92 C 23.68 -8.32 C 20.03 -9.02 C 26.10 -6.92 C 16.39 -11.12 C 16.39 -12.52 C 17.60 -13.21 C 18.82 -12.52 C 13.97 -8.32 C 18.82 -11.12 C 12.69 -8.89 C 24.89 -9.02 C 11.74 -7.85 C 23.68 -9.72 C 26.10 -9.72 1 21 1 2 23 1 3 10 1 24 4 -1 26 5 -2 27 6 -1 28 7 -2 31 8 -2 33 9 -2 33 10 -1 11 12 1 11 22 1 12 23 1 13 17 1 25 13 -1 14 18 1 14 33 1 15 21 1 15 24 1 16 24 1 16 32 1 29 17 -1 18 29 1 23 19 -2 30 19 -1 20 25 1 20 30 1 21 22 2 22 32 1 25 26 1 26 27 1 27 28 1 28 30 1 29 31 1 31 33 1 32 34 1 32 35 1', '35 37 C:20 22.45 -6.22 C:20 18.82 -8.32 O 11.73 -5.43 O 27.31 -6.22 O 15.18 -13.21 O 17.60 -14.61 O 20.03 -13.21 O 12.40 -10.26 O 10.57 -8.62 C:66 11.04 -6.64 C:25 22.45 -9.02 C:39 21.24 -8.32 C:69 15.18 -10.42 C:75 12.45 -6.64 C:41 24.89 -6.22 C:50 26.10 -8.32 O 15.18 -9.02 O 13.82 -6.93 O 20.03 -10.42 O 17.60 -10.42 C:125 23.68 -6.92 C:139 23.68 -8.32 C:76 20.03 -9.02 C:66 26.10 -6.92 C:77 16.39 -11.12 C:72 16.39 -12.52 C:78 17.60 -13.21 C:75 18.82 -12.52 C:111 13.97 -8.32 C:102 18.82 -11.12 C:78 12.69 -8.89 C:40 24.89 -9.02 C:81 11.74 -7.85 C:30 23.68 -9.72 C:29 26.10 -9.72 1 21 1 2 23 1 3 10 1 24 4 -1 26 5 -2 27 6 -1 28 7 -2 31 8 -2 33 9 -2 33 10 -1 11 12 1 11 22 1 12 23 1 13 17 1 25 13 -1 14 18 1 14 33 1 15 21 1 15 24 1 16 24 1 16 32 1 29 17 -1 18 29 1 23 19 -2 30 19 -1 20 25 1 20 30 1 21 22 2 22 32 1 25 26 1 26 27 1 27 28 1 28 30 1 29 31 1 31 33 1 32 34 1 32 35 1', 'C24H42O11', 506.25, 'M', 'ph_56_819_1', 1391, '', '', '1', 1, NULL, NULL),
(3122, '', '7,8-dihydro-A-ionol', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:13][C:5]1=[CH:4][CH2:3][CH2:2][C:1]([CH3:11])([CH3:12])[CH:6]1[CH2:7][CH2:8][CH:9]([CH3:10])O', 'CC1=CCCC(C)(C)C1CCC(C)O', '[CH3:24][C:136]1=[CH:120][CH2:23][CH2:32][C:33]([CH3:28])([CH3:28])[CH:49]1[CH2:27][CH2:40][CH:69]([CH3:23])O', '14 14 C:5 17.72 -11.44 C:6 17.72 -10.04 C:1 16.50 -9.34 C:2 15.29 -10.04 C:3 15.29 -11.44 C:4 16.50 -12.14 C:12 15.29 -8.64 C:11 17.72 -8.64 C:13 18.93 -12.14 C:7 18.93 -9.34 C:8 20.14 -10.04 C:9 21.35 -9.34 C:10 22.57 -10.04 O 21.35 -7.95 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 2 3 7 1 3 8 1 1 9 1 2 10 1 10 11 1 11 12 1 12 13 1 12 14 1', '14 14 C 17.72 -11.44 C 17.72 -10.04 C 16.50 -9.34 C 15.29 -10.04 C 15.29 -11.44 C 16.50 -12.14 C 15.29 -8.64 C 17.72 -8.64 C 18.93 -12.14 C 18.93 -9.34 C 20.14 -10.04 C 21.35 -9.34 C 22.57 -10.04 O 21.35 -7.95 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 2 3 7 1 3 8 1 1 9 1 2 10 1 10 11 1 11 12 1 12 13 1 12 14 1', '14 14 C:136 17.72 -11.44 C:49 17.72 -10.04 C:33 16.50 -9.34 C:32 15.29 -10.04 C:23 15.29 -11.44 C:120 16.50 -12.14 C:28 15.29 -8.64 C:28 17.72 -8.64 C:24 18.93 -12.14 C:27 18.93 -9.34 C:40 20.14 -10.04 C:69 21.35 -9.34 C:23 22.57 -10.04 O 21.35 -7.95 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 2 3 7 1 3 8 1 1 9 1 2 10 1 10 11 1 11 12 1 12 13 1 12 14 1', 'C13H24O', 196.139, 'C', 'ph_56_819_2a', 1391, '', '', '1', 1, NULL, NULL),
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(3136, '', '8-Acetonyldihydronitidine', 'Alkaloids', 'Isoquinolines', '', '[CH3:3001]O[c:3]5[cH:4][c:15]4[c:5]3[cH:9][cH:10][c:17]2[cH:11][c:12]1O[CH2:12001]O[c:13]1[cH:14][c:18]2[c:6]3N([CH3:7001])[C@H:8]([CH2:8001][C:8002]([CH3:8003])=O)[c:16]4[cH:1][c:2]5O[CH3:2001]', 'COc5cc4c3ccc2cc1OCOc1cc2c3N(C)[C@H](CC(C)=O)c4cc5OC', '[CH3:56]O[c:148]5[cH:107][c:9999]4[c:127]3[cH:120][cH:111][c:127]2[cH:123][c:149]1O[CH2:101]O[c:149]1[cH:104][c:124]2[c:130]3N([CH3:43])[C@H:60]([CH2:49][C:208]([CH3:32])=O)[c:124]4[cH:101][c:148]5O[CH3:56]', '30 34 C:3001 12.42 -8.60 C:2001 12.42 -10.00 C:8003 17.27 -14.20 C:7001 20.90 -10.70 O 16.06 -12.10 C:9 18.48 -6.50 C:10 19.69 -5.80 C:4 16.06 -7.90 C:1 16.06 -10.70 C:11 22.12 -5.80 C:14 22.12 -8.60 C:12001 25.49 -7.20 C:8001 18.48 -12.10 O 13.64 -7.90 O 13.64 -10.70 O 24.67 -6.06 O 24.67 -8.33 C:8002 17.27 -12.80 C:3 14.85 -8.60 C:2 14.85 -10.00 C:12 23.33 -6.50 C:13 23.33 -7.90 C:5 18.48 -7.90 C:15 17.27 -8.60 C:16 17.27 -10.00 C:6 19.69 -8.60 C:17 20.90 -6.50 C:18 20.90 -7.90 C:8 18.48 -10.70 N 19.69 -10.00 1 14 1 2 15 1 3 18 1 30 4 -1 5 18 2 6 7 2 6 23 1 7 27 1 8 19 1 8 24 2 9 20 1 9 25 2 10 21 2 10 27 1 11 22 2 11 28 1 12 16 1 12 17 1 13 18 1 29 13 -2 14 19 1 15 20 1 16 21 1 17 22 1 19 20 2 21 22 1 23 24 1 23 26 2 24 25 1 25 29 1 26 28 1 26 30 1 27 28 2 29 30 1', '30 34 C 12.42 -8.60 C 12.42 -10.00 C 17.27 -14.20 C 20.90 -10.70 O 16.06 -12.10 C 18.48 -6.50 C 19.69 -5.80 C 16.06 -7.90 C 16.06 -10.70 C 22.12 -5.80 C 22.12 -8.60 C 25.49 -7.20 C 18.48 -12.10 O 13.64 -7.90 O 13.64 -10.70 O 24.67 -6.06 O 24.67 -8.33 C 17.27 -12.80 C 14.85 -8.60 C 14.85 -10.00 C 23.33 -6.50 C 23.33 -7.90 C 18.48 -7.90 C 17.27 -8.60 C 17.27 -10.00 C 19.69 -8.60 C 20.90 -6.50 C 20.90 -7.90 C 18.48 -10.70 N 19.69 -10.00 1 14 1 2 15 1 3 18 1 30 4 -1 5 18 2 6 7 2 6 23 1 7 27 1 8 19 1 8 24 2 9 20 1 9 25 2 10 21 2 10 27 1 11 22 2 11 28 1 12 16 1 12 17 1 13 18 1 29 13 -2 14 19 1 15 20 1 16 21 1 17 22 1 19 20 2 21 22 1 23 24 1 23 26 2 24 25 1 25 29 1 26 28 1 26 30 1 27 28 2 29 30 1', '30 34 C:56 12.42 -8.60 C:56 12.42 -10.00 C:32 17.27 -14.20 C:43 20.90 -10.70 O 16.06 -12.10 C:120 18.48 -6.50 C:111 19.69 -5.80 C:107 16.06 -7.90 C:101 16.06 -10.70 C:123 22.12 -5.80 C:104 22.12 -8.60 C:101 25.49 -7.20 C:49 18.48 -12.10 O 13.64 -7.90 O 13.64 -10.70 O 24.67 -6.06 O 24.67 -8.33 C:208 17.27 -12.80 C:148 14.85 -8.60 C:148 14.85 -10.00 C:149 23.33 -6.50 C:149 23.33 -7.90 C:127 18.48 -7.90 C 17.27 -8.60 C:124 17.27 -10.00 C:130 19.69 -8.60 C:127 20.90 -6.50 C:124 20.90 -7.90 C:60 18.48 -10.70 N 19.69 -10.00 1 14 1 2 15 1 3 18 1 30 4 -1 5 18 2 6 7 2 6 23 1 7 27 1 8 19 1 8 24 2 9 20 1 9 25 2 10 21 2 10 27 1 11 22 2 11 28 1 12 16 1 12 17 1 13 18 1 29 13 -2 14 19 1 15 20 1 16 21 1 17 22 1 19 20 2 21 22 1 23 24 1 23 26 2 24 25 1 25 29 1 26 28 1 26 30 1 27 28 2 29 30 1', 'C24H23NO5', 405.261, 'C', 'ph_56_857_1', 1655, '', '', '1', 1, NULL, NULL),
(3137, '', '', 'Aliphatics', 'Lipids', 'Fatty-acids', 'O=[C:1](O)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH:12]=[CH:13][CH2:14][C@H:15](O)[CH:16]=[C:17]=[CH:18]Br', 'O=C(O)CCCCCCCCCCC=CC[C@H](O)C=C=CBr', 'O=[C:174](O)[CH2:34][CH2:26][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:26][CH:127]=[CH:132][CH2:40][C@H:74](O)[CH:102]=[C:202]=[CH:74]Br', '22 21 O 8.60 -11.63 O 7.39 -9.53 O 25.78 -8.31 Br 30.44 -11.68 C:17 28.34 -10.48 C:18 29.74 -10.48 C:16 26.94 -10.49 C:12 21.95 -9.53 C:13 23.35 -9.53 C:11 20.74 -10.23 C:10 19.53 -9.53 C:9 18.31 -10.23 C:8 17.10 -9.53 C:7 15.88 -10.23 C:6 14.67 -9.53 C:5 13.45 -10.23 C:4 12.24 -9.53 C:3 11.03 -10.23 C:14 24.51 -10.31 C:2 9.82 -9.53 C:1 8.60 -10.23 C:15 25.78 -9.71 1 21 2 2 21 1 22 3 -2 4 6 1 5 6 2 5 7 2 7 22 1 8 9 2 8 10 1 9 19 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 20 1 19 22 1 20 21 1', '22 21 O 8.60 -11.63 O 7.39 -9.53 O 25.78 -8.31 Br 30.44 -11.68 C 28.34 -10.48 C 29.74 -10.48 C 26.94 -10.49 C 21.95 -9.53 C 23.35 -9.53 C 20.74 -10.23 C 19.53 -9.53 C 18.31 -10.23 C 17.10 -9.53 C 15.88 -10.23 C 14.67 -9.53 C 13.45 -10.23 C 12.24 -9.53 C 11.03 -10.23 C 24.51 -10.31 C 9.82 -9.53 C 8.60 -10.23 C 25.78 -9.71 1 21 2 2 21 1 22 3 -2 4 6 1 5 6 2 5 7 2 7 22 1 8 9 2 8 10 1 9 19 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 20 1 19 22 1 20 21 1', '22 21 O 8.60 -11.63 O 7.39 -9.53 O 25.78 -8.31 Br 30.44 -11.68 C:202 28.34 -10.48 C:74 29.74 -10.48 C:102 26.94 -10.49 C:127 21.95 -9.53 C:132 23.35 -9.53 C:26 20.74 -10.23 C:29 19.53 -9.53 C:29 18.31 -10.23 C:29 17.10 -9.53 C:29 15.88 -10.23 C:29 14.67 -9.53 C:29 13.45 -10.23 C:29 12.24 -9.53 C:26 11.03 -10.23 C:40 24.51 -10.31 C:34 9.82 -9.53 C:174 8.60 -10.23 C:74 25.78 -9.71 1 21 2 2 21 1 22 3 -2 4 6 1 5 6 2 5 7 2 7 22 1 8 9 2 8 10 1 9 19 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 20 1 19 22 1 20 21 1', 'C18H29BrO3', 373.095, 'C', 'ph_56_869_1', 1880, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3138, 'Bromoallenic acid', '', 'Aliphatics', 'Lipids', 'Fatty-acids', 'O=[C:1](O)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH:13]=[CH:14][C@@H:15](O)[CH:16]=[C:17]=[CH:18]Br', 'O=C(O)CCCCCCCCCCCC=C[C@@H](O)C=C=CBr', 'O=[C:176](O)[CH2:34][CH2:25][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:32][CH:128]=[CH:135][C@@H:76](O)[CH:103]=[C:201]=[CH:74]Br', '22 21 O 8.71 -8.37 O 7.50 -10.47 O 25.69 -8.37 Br 30.39 -11.69 C:17 28.29 -10.47 C:18 29.69 -10.47 C:16 26.90 -10.47 C:13 23.26 -9.77 C:14 24.48 -10.47 C:12 22.05 -10.47 C:11 20.84 -9.77 C:10 19.63 -10.47 C:9 18.41 -9.77 C:8 17.20 -10.47 C:7 15.99 -9.77 C:6 14.78 -10.47 C:5 13.56 -9.77 C:4 12.35 -10.47 C:3 11.14 -9.77 C:2 9.93 -10.47 C:1 8.71 -9.77 C:15 25.69 -9.77 1 21 2 2 21 1 22 3 -1 4 6 1 5 6 2 5 7 2 7 22 1 8 9 2 8 10 1 9 22 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1', '22 21 O 8.71 -8.37 O 7.50 -10.47 O 25.69 -8.37 Br 30.39 -11.69 C 28.29 -10.47 C 29.69 -10.47 C 26.90 -10.47 C 23.26 -9.77 C 24.48 -10.47 C 22.05 -10.47 C 20.84 -9.77 C 19.63 -10.47 C 18.41 -9.77 C 17.20 -10.47 C 15.99 -9.77 C 14.78 -10.47 C 13.56 -9.77 C 12.35 -10.47 C 11.14 -9.77 C 9.93 -10.47 C 8.71 -9.77 C 25.69 -9.77 1 21 2 2 21 1 22 3 -1 4 6 1 5 6 2 5 7 2 7 22 1 8 9 2 8 10 1 9 22 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1', '22 21 O 8.71 -8.37 O 7.50 -10.47 O 25.69 -8.37 Br 30.39 -11.69 C:201 28.29 -10.47 C:74 29.69 -10.47 C:103 26.90 -10.47 C:128 23.26 -9.77 C:135 24.48 -10.47 C:32 22.05 -10.47 C:29 20.84 -9.77 C:29 19.63 -10.47 C:29 18.41 -9.77 C:29 17.20 -10.47 C:29 15.99 -9.77 C:29 14.78 -10.47 C:29 13.56 -9.77 C:29 12.35 -10.47 C:25 11.14 -9.77 C:34 9.93 -10.47 C:176 8.71 -9.77 C:76 25.69 -9.77 1 21 2 2 21 1 22 3 -1 4 6 1 5 6 2 5 7 2 7 22 1 8 9 2 8 10 1 9 22 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1', 'C18H29BrO3', 373.095, 'C', 'ph_56_869_2', 1880, '', '', '1', 1, NULL, NULL),
(3139, '', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:104001]O[c:104]5[cH:105][cH:106][c:101]([C@@H:2]4[CH2:3][C:4](=O)[c:10]3[c:5](O)[c:6]([CH3:6001])[c:7](O[C@@H:201]2O[C@H:205]([CH2:206]O[C@@H:301]1O[C@@H:304](O)[C@:303](O)([CH2:305]O)[C@H:302]1O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[c:8]([CH3:8001])[c:9]3O4)[cH:102][cH:103]5', 'COc5ccc([C@@H]4CC(=O)c3c(O)c(C)c(O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](O)[C@](O)(CO)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c(C)c3O4)cc5', '[CH3:55]O[c:160]5[cH:115][cH:128][c:132]([C@@H:79]4[CH2:44][C:198](=O)[c:106]3[c:160](O)[c:112]([CH3:9])[c:163](O[C@@H:106]2O[C@H:77]([CH2:69]O[C@@H:111]1O[C@@H:75](O)[C@:80](O)([CH2:66]O)[C@H:78]1O)[C@@H:72](O)[C@H:78](O)[C@H:76]2O)[c:111]([CH3:10])[c:158]3O4)[cH:128][cH:115]5', '44 48 C:104001 22.86 -11.77 C:6001 10.73 -15.97 C:8001 13.17 -11.77 O 15.58 -17.37 O 17.45 -4.89 O 13.17 -17.37 O 19.13 -8.91 O 8.31 -8.97 O 10.73 -7.57 O 8.30 -11.77 O 14.68 -6.63 O 18.29 -6.56 C:105 20.43 -13.17 C:103 19.22 -11.07 C:106 19.22 -13.87 C:102 18.01 -11.77 C:305 16.58 -5.98 C:206 13.15 -8.97 C:3 16.79 -15.27 O 21.65 -11.07 O 14.37 -9.67 O 15.58 -13.17 O 10.73 -13.17 O 16.86 -9.53 O 11.94 -11.07 C:4 15.58 -15.97 C:104 20.43 -11.77 C:6 11.94 -15.27 C:8 13.16 -13.17 C:101 18.01 -13.17 C:5 13.16 -15.97 C:7 11.94 -13.87 C:9 14.37 -13.87 C:10 14.37 -15.27 C:304 17.80 -8.49 C:203 9.52 -9.67 C:204 10.73 -8.97 C:202 9.52 -11.07 C:2 16.79 -13.87 C:205 11.94 -9.67 C:302 15.72 -7.57 C:201 10.73 -11.77 C:301 15.58 -8.97 C:303 17.09 -7.28 1 20 1 2 28 1 3 29 1 4 26 2 5 17 1 6 31 1 35 7 -2 36 8 -1 37 9 -2 38 10 -2 41 11 -2 44 12 -2 13 15 1 13 27 2 14 16 2 14 27 1 15 30 2 16 30 1 44 17 -1 18 21 1 40 18 -1 19 26 1 19 39 1 20 27 1 43 21 -1 22 33 1 22 39 1 23 32 1 42 23 -1 24 35 1 24 43 1 25 40 1 25 42 1 26 34 1 28 31 1 28 32 2 29 32 1 29 33 2 39 30 -2 31 34 2 33 34 1 35 44 1 36 37 1 36 38 1 37 40 1 38 42 1 41 43 1 41 44 1', '44 48 C 22.86 -11.77 C 10.73 -15.97 C 13.17 -11.77 O 15.58 -17.37 O 17.45 -4.89 O 13.17 -17.37 O 19.13 -8.91 O 8.31 -8.97 O 10.73 -7.57 O 8.30 -11.77 O 14.68 -6.63 O 18.29 -6.56 C 20.43 -13.17 C 19.22 -11.07 C 19.22 -13.87 C 18.01 -11.77 C 16.58 -5.98 C 13.15 -8.97 C 16.79 -15.27 O 21.65 -11.07 O 14.37 -9.67 O 15.58 -13.17 O 10.73 -13.17 O 16.86 -9.53 O 11.94 -11.07 C 15.58 -15.97 C 20.43 -11.77 C 11.94 -15.27 C 13.16 -13.17 C 18.01 -13.17 C 13.16 -15.97 C 11.94 -13.87 C 14.37 -13.87 C 14.37 -15.27 C 17.80 -8.49 C 9.52 -9.67 C 10.73 -8.97 C 9.52 -11.07 C 16.79 -13.87 C 11.94 -9.67 C 15.72 -7.57 C 10.73 -11.77 C 15.58 -8.97 C 17.09 -7.28 1 20 1 2 28 1 3 29 1 4 26 2 5 17 1 6 31 1 35 7 -2 36 8 -1 37 9 -2 38 10 -2 41 11 -2 44 12 -2 13 15 1 13 27 2 14 16 2 14 27 1 15 30 2 16 30 1 44 17 -1 18 21 1 40 18 -1 19 26 1 19 39 1 20 27 1 43 21 -1 22 33 1 22 39 1 23 32 1 42 23 -1 24 35 1 24 43 1 25 40 1 25 42 1 26 34 1 28 31 1 28 32 2 29 32 1 29 33 2 39 30 -2 31 34 2 33 34 1 35 44 1 36 37 1 36 38 1 37 40 1 38 42 1 41 43 1 41 44 1', '44 48 C:55 22.86 -11.77 C:9 10.73 -15.97 C:10 13.17 -11.77 O 15.58 -17.37 O 17.45 -4.89 O 13.17 -17.37 O 19.13 -8.91 O 8.31 -8.97 O 10.73 -7.57 O 8.30 -11.77 O 14.68 -6.63 O 18.29 -6.56 C:115 20.43 -13.17 C:115 19.22 -11.07 C:128 19.22 -13.87 C:128 18.01 -11.77 C:66 16.58 -5.98 C:69 13.15 -8.97 C:44 16.79 -15.27 O 21.65 -11.07 O 14.37 -9.67 O 15.58 -13.17 O 10.73 -13.17 O 16.86 -9.53 O 11.94 -11.07 C:198 15.58 -15.97 C:160 20.43 -11.77 C:112 11.94 -15.27 C:111 13.16 -13.17 C:132 18.01 -13.17 C:160 13.16 -15.97 C:163 11.94 -13.87 C:158 14.37 -13.87 C:106 14.37 -15.27 C:75 17.80 -8.49 C:78 9.52 -9.67 C:72 10.73 -8.97 C:76 9.52 -11.07 C:79 16.79 -13.87 C:77 11.94 -9.67 C:78 15.72 -7.57 C:106 10.73 -11.77 C:111 15.58 -8.97 C:80 17.09 -7.28 1 20 1 2 28 1 3 29 1 4 26 2 5 17 1 6 31 1 35 7 -2 36 8 -1 37 9 -2 38 10 -2 41 11 -2 44 12 -2 13 15 1 13 27 2 14 16 2 14 27 1 15 30 2 16 30 1 44 17 -1 18 21 1 40 18 -1 19 26 1 19 39 1 20 27 1 43 21 -1 22 33 1 22 39 1 23 32 1 42 23 -1 24 35 1 24 43 1 25 40 1 25 42 1 26 34 1 28 31 1 28 32 2 29 32 1 29 33 2 39 30 -2 31 34 2 33 34 1 35 44 1 36 37 1 36 38 1 37 40 1 38 42 1 41 43 1 41 44 1', 'C29H36O15', 624.301, 'P', 'ph56_875_2', 2176, '', '', '1', 1, NULL, NULL),
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(3153, 'Pulcherrol (epi-b-amyrin)', '3a-Hydroxyolean-12-ene', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@@H:3](O)[C@:4]([CH3:23])([CH3:24])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(C)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@@H](O)[C@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:47]12[CH2:47][C@@:31]([CH3:33])([CH3:24])[CH2:35][CH2:37][C@:33]1([CH3:28])[CH2:27][CH2:26][C@:42]5([CH3:26])[C:145]2=[CH:122][CH2:23][C@:47]4([H])[C@@:37]3([CH3:15])[CH2:33][CH2:25][C@@H:76](O)[C@:37]([CH3:28])([CH3:22])[C@:49]3([H])[CH2:18][CH2:33][C@:40]45[CH3:17]', '34 38 H 18.60 -7.89 H 13.64 -11.95 H 14.93 -9.73 C:30 19.03 -3.29 C:29 20.65 -3.30 C:24 11.64 -12.78 C:23 13.13 -12.83 C:28 19.83 -5.87 C:27 17.39 -10.17 C:26 16.15 -8.02 C:25 13.64 -8.02 C:12 16.14 -6.62 C:11 14.90 -7.31 C:21 21.06 -5.18 C:22 21.06 -6.62 C:16 19.83 -8.71 C:6 14.90 -11.58 C:15 18.60 -9.44 C:7 16.14 -10.89 C:2 11.21 -9.44 C:19 18.60 -5.18 C:13 17.37 -7.31 C:3 11.21 -10.89 C:1 12.41 -8.71 C:20 19.83 -4.46 C:4 12.41 -11.58 C:18 18.60 -6.62 C:17 19.83 -7.31 C:5 13.64 -10.89 C:9 14.90 -8.71 C:14 17.37 -8.71 C:8 16.14 -9.44 C:10 13.64 -9.44 O 10.03 -11.63 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 23 34 -2', '34 38 H 18.60 -7.89 H 13.64 -11.95 H 14.93 -9.73 C 19.03 -3.29 C 20.65 -3.30 C 11.64 -12.78 C 13.13 -12.83 C 19.83 -5.87 C 17.39 -10.17 C 16.15 -8.02 C 13.64 -8.02 C 16.14 -6.62 C 14.90 -7.31 C 21.06 -5.18 C 21.06 -6.62 C 19.83 -8.71 C 14.90 -11.58 C 18.60 -9.44 C 16.14 -10.89 C 11.21 -9.44 C 18.60 -5.18 C 17.37 -7.31 C 11.21 -10.89 C 12.41 -8.71 C 19.83 -4.46 C 12.41 -11.58 C 18.60 -6.62 C 19.83 -7.31 C 13.64 -10.89 C 14.90 -8.71 C 17.37 -8.71 C 16.14 -9.44 C 13.64 -9.44 O 10.03 -11.63 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 23 34 -2', '34 38 H 18.60 -7.89 H 13.64 -11.95 H 14.93 -9.73 C:24 19.03 -3.29 C:33 20.65 -3.30 C:22 11.64 -12.78 C:28 13.13 -12.83 C:28 19.83 -5.87 C:26 17.39 -10.17 C:17 16.15 -8.02 C:15 13.64 -8.02 C:122 16.14 -6.62 C:23 14.90 -7.31 C:35 21.06 -5.18 C:37 21.06 -6.62 C:27 19.83 -8.71 C:18 14.90 -11.58 C:26 18.60 -9.44 C:33 16.14 -10.89 C:25 11.21 -9.44 C:47 18.60 -5.18 C:145 17.37 -7.31 C:76 11.21 -10.89 C:33 12.41 -8.71 C:31 19.83 -4.46 C:37 12.41 -11.58 C:47 18.60 -6.62 C:33 19.83 -7.31 C:49 13.64 -10.89 C:47 14.90 -8.71 C:42 17.37 -8.71 C:40 16.14 -9.44 C:37 13.64 -9.44 O 10.03 -11.63 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 23 34 -2', 'C30H50O', 426.344, 'C', 'Enc-25', 2201, '', '', '3', 1, NULL, NULL),
(3154, '3b,17b-Dihydroxy-28-norolean-12-ene', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1(O)[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:24])([CH3:23])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C)CC[C@]1(O)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:49]12[CH2:48][C@:31]([CH3:24])([CH3:33])[CH2:37][CH2:37][C@:72]1(O)[CH2:26][CH2:28][C@:42]5([CH3:26])[C:143]2=[CH:124][CH2:24][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:27][C@H:79](O)[C@@:39]([CH3:15])([CH3:28])[C@:55]3([H])[CH2:18][CH2:33][C@:40]45[CH3:17]', '34 38 H 18.61 -7.90 H 13.65 -11.96 H 14.94 -9.74 C:29 20.67 -3.30 C:30 19.04 -3.29 C:23 13.14 -12.84 C:24 11.65 -12.79 C:27 17.40 -10.18 C:25 13.65 -8.03 C:26 16.16 -8.03 O 10.04 -11.64 C:12 16.15 -6.63 C:11 14.91 -7.32 C:2 11.22 -9.45 C:21 21.08 -5.18 C:22 21.08 -6.63 C:16 19.85 -8.72 C:1 12.42 -8.72 C:6 14.91 -11.59 C:15 18.61 -9.45 C:7 16.15 -10.90 C:19 18.61 -5.18 C:13 17.38 -7.32 C:3 11.22 -10.90 C:20 19.85 -4.46 C:4 12.42 -11.59 C:18 18.61 -6.63 C:17 19.85 -7.32 C:5 13.65 -10.90 C:9 14.91 -8.72 C:14 17.38 -8.72 C:10 13.65 -9.45 C:8 16.15 -9.45 O 21.07 -8.00 27 1 -1 29 2 -2 30 3 -2 25 4 -2 25 5 -1 26 6 -2 26 7 -1 31 8 -2 32 9 -1 33 10 -1 24 11 -1 12 13 1 12 23 2 13 30 1 14 18 1 14 24 1 15 16 1 15 25 1 16 28 1 17 20 1 17 28 1 18 32 1 19 21 1 19 29 1 20 31 1 21 33 1 22 25 1 22 27 1 23 27 1 23 31 1 24 26 1 26 29 1 27 28 1 29 32 1 30 32 1 30 33 1 31 33 1 28 34 -1', '34 38 H 18.61 -7.90 H 13.65 -11.96 H 14.94 -9.74 C 20.67 -3.30 C 19.04 -3.29 C 13.14 -12.84 C 11.65 -12.79 C 17.40 -10.18 C 13.65 -8.03 C 16.16 -8.03 O 10.04 -11.64 C 16.15 -6.63 C 14.91 -7.32 C 11.22 -9.45 C 21.08 -5.18 C 21.08 -6.63 C 19.85 -8.72 C 12.42 -8.72 C 14.91 -11.59 C 18.61 -9.45 C 16.15 -10.90 C 18.61 -5.18 C 17.38 -7.32 C 11.22 -10.90 C 19.85 -4.46 C 12.42 -11.59 C 18.61 -6.63 C 19.85 -7.32 C 13.65 -10.90 C 14.91 -8.72 C 17.38 -8.72 C 13.65 -9.45 C 16.15 -9.45 O 21.07 -8.00 27 1 -1 29 2 -2 30 3 -2 25 4 -2 25 5 -1 26 6 -2 26 7 -1 31 8 -2 32 9 -1 33 10 -1 24 11 -1 12 13 1 12 23 2 13 30 1 14 18 1 14 24 1 15 16 1 15 25 1 16 28 1 17 20 1 17 28 1 18 32 1 19 21 1 19 29 1 20 31 1 21 33 1 22 25 1 22 27 1 23 27 1 23 31 1 24 26 1 26 29 1 27 28 1 29 32 1 30 32 1 30 33 1 31 33 1 28 34 -1', '34 38 H 18.61 -7.90 H 13.65 -11.96 H 14.94 -9.74 C:33 20.67 -3.30 C:24 19.04 -3.29 C:28 13.14 -12.84 C:15 11.65 -12.79 C:26 17.40 -10.18 C:16 13.65 -8.03 C:17 16.16 -8.03 O 10.04 -11.64 C:124 16.15 -6.63 C:24 14.91 -7.32 C:27 11.22 -9.45 C:37 21.08 -5.18 C:37 21.08 -6.63 C:26 19.85 -8.72 C:39 12.42 -8.72 C:18 14.91 -11.59 C:28 18.61 -9.45 C:33 16.15 -10.90 C:48 18.61 -5.18 C:143 17.38 -7.32 C:79 11.22 -10.90 C:31 19.85 -4.46 C:39 12.42 -11.59 C:49 18.61 -6.63 C:72 19.85 -7.32 C:55 13.65 -10.90 C:48 14.91 -8.72 C:42 17.38 -8.72 C:37 13.65 -9.45 C:40 16.15 -9.45 O 21.07 -8.00 27 1 -1 29 2 -2 30 3 -2 25 4 -2 25 5 -1 26 6 -2 26 7 -1 31 8 -2 32 9 -1 33 10 -1 24 11 -1 12 13 1 12 23 2 13 30 1 14 18 1 14 24 1 15 16 1 15 25 1 16 28 1 17 20 1 17 28 1 18 32 1 19 21 1 19 29 1 20 31 1 21 33 1 22 25 1 22 27 1 23 27 1 23 31 1 24 26 1 26 29 1 27 28 1 29 32 1 30 32 1 30 33 1 31 33 1 28 34 -1', 'C29H48O2', 428.333, 'C', 'Enc-26', 1329, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3155, '3b-Hydroxy-30-norolean-12:19-dien-28-oic acid methyl ester', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH:19]=[C:20]([CH3:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[CH2:2][CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C=C(C)CC[C@]1(C(=O)OC)CC[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@@](C)(C)[C@@H](O)CC[C@@]45C', '[H][C@@:46]12[CH:129]=[C:129]([CH3:23])[CH2:32][CH2:37][C@:46]1([C:178](=O)O[CH3:52])[CH2:26][CH2:28][C@:43]3([CH3:23])[C:142]2=[CH:123][CH2:23][C@@:48]5([H])[C@@:39]3([CH3:17])[CH2:34][CH2:18][C@@:55]4([H])[C@@:39]([CH3:28])([CH3:16])[C@@H:79](O)[CH2:27][CH2:39][C@@:37]45[CH3:16]', '36 40 H 18.01 -8.02 H 13.04 -12.08 H 14.33 -9.86 C:29 19.25 -3.17 C:24 11.04 -12.91 C:23 12.53 -12.96 C:27 16.79 -10.30 C:25 13.04 -8.15 C:26 15.55 -8.15 O 21.67 -7.40 O 20.49 -9.52 O 9.43 -11.76 C:12 15.54 -6.75 C:19 18.01 -5.30 C:21 20.48 -5.30 C:2 10.61 -9.57 C:11 14.30 -7.44 C:22 20.48 -6.75 C:1 11.81 -8.84 C:6 14.30 -11.71 C:15 18.01 -9.57 C:7 15.54 -11.02 C:16 19.25 -8.84 C:20 19.25 -4.57 C:28 20.47 -8.12 C:13 16.77 -7.44 C:3 10.61 -11.02 C:4 11.81 -11.71 C:18 18.01 -6.75 C:5 13.04 -11.02 C:9 14.30 -8.84 C:14 16.77 -8.84 C:10 13.04 -9.57 C:8 15.54 -9.57 C:17 19.25 -7.44 C:28001 21.71 -10.20 29 1 -1 30 2 -2 31 3 -2 4 24 1 28 5 -1 28 6 -2 32 7 -2 33 8 -1 34 9 -1 10 25 2 11 25 1 27 12 -1 13 17 1 13 26 2 14 24 2 14 29 1 15 18 1 15 24 1 16 19 1 16 27 1 17 31 1 18 35 1 19 33 1 20 22 1 20 30 1 21 23 1 21 32 1 22 34 1 23 35 1 35 25 -1 26 29 1 26 32 1 27 28 1 28 30 1 29 35 1 30 33 1 31 33 1 31 34 1 32 34 1 11 36 1', '36 40 H 18.01 -8.02 H 13.04 -12.08 H 14.33 -9.86 C 19.25 -3.17 C 11.04 -12.91 C 12.53 -12.96 C 16.79 -10.30 C 13.04 -8.15 C 15.55 -8.15 O 21.67 -7.40 O 20.49 -9.52 O 9.43 -11.76 C 15.54 -6.75 C 18.01 -5.30 C 20.48 -5.30 C 10.61 -9.57 C 14.30 -7.44 C 20.48 -6.75 C 11.81 -8.84 C 14.30 -11.71 C 18.01 -9.57 C 15.54 -11.02 C 19.25 -8.84 C 19.25 -4.57 C 20.47 -8.12 C 16.77 -7.44 C 10.61 -11.02 C 11.81 -11.71 C 18.01 -6.75 C 13.04 -11.02 C 14.30 -8.84 C 16.77 -8.84 C 13.04 -9.57 C 15.54 -9.57 C 19.25 -7.44 C 21.71 -10.20 29 1 -1 30 2 -2 31 3 -2 4 24 1 28 5 -1 28 6 -2 32 7 -2 33 8 -1 34 9 -1 10 25 2 11 25 1 27 12 -1 13 17 1 13 26 2 14 24 2 14 29 1 15 18 1 15 24 1 16 19 1 16 27 1 17 31 1 18 35 1 19 33 1 20 22 1 20 30 1 21 23 1 21 32 1 22 34 1 23 35 1 35 25 -1 26 29 1 26 32 1 27 28 1 28 30 1 29 35 1 30 33 1 31 33 1 31 34 1 32 34 1 11 36 1', '36 40 H 18.01 -8.02 H 13.04 -12.08 H 14.33 -9.86 C:23 19.25 -3.17 C:16 11.04 -12.91 C:28 12.53 -12.96 C:23 16.79 -10.30 C:16 13.04 -8.15 C:17 15.55 -8.15 O 21.67 -7.40 O 20.49 -9.52 O 9.43 -11.76 C:123 15.54 -6.75 C:129 18.01 -5.30 C:32 20.48 -5.30 C:27 10.61 -9.57 C:23 14.30 -7.44 C:37 20.48 -6.75 C:39 11.81 -8.84 C:18 14.30 -11.71 C:28 18.01 -9.57 C:34 15.54 -11.02 C:26 19.25 -8.84 C:129 19.25 -4.57 C:178 20.47 -8.12 C:142 16.77 -7.44 C:79 10.61 -11.02 C:39 11.81 -11.71 C:46 18.01 -6.75 C:55 13.04 -11.02 C:48 14.30 -8.84 C:43 16.77 -8.84 C:37 13.04 -9.57 C:39 15.54 -9.57 C:46 19.25 -7.44 C:52 21.71 -10.20 29 1 -1 30 2 -2 31 3 -2 4 24 1 28 5 -1 28 6 -2 32 7 -2 33 8 -1 34 9 -1 10 25 2 11 25 1 27 12 -1 13 17 1 13 26 2 14 24 2 14 29 1 15 18 1 15 24 1 16 19 1 16 27 1 17 31 1 18 35 1 19 33 1 20 22 1 20 30 1 21 23 1 21 32 1 22 34 1 23 35 1 35 25 -1 26 29 1 26 32 1 27 28 1 28 30 1 29 35 1 30 33 1 31 33 1 31 34 1 32 34 1 11 36 1', 'C30H46O3', 454.343, 'C', 'Enc-35b', 35, '', '', '3', 1, NULL, NULL),
(3156, 'Pfaffic acid', '3b-Hydroxy-16,20-cyclo-30-norolean-12-en-28-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]56[CH2:6][CH2:7][C@@:8]4([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH:16]1[C@:20]2([CH3:29])[CH2:21][CH2:22][C@@:17]1([C:28](=O)O[CH3:28001])[C@H:18]([CH2:19]2)[C:13]3=[CH:12][CH2:11][C@:9]4([H])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]6([CH3:23])[CH3:24]', '[H][C@@]56CC[C@@]4(C)[C@]3(C)CC1[C@]2(C)CC[C@@]1(C(=O)OC)[C@H](C2)C3=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@]6(C)C', '[H][C@@:56]56[CH2:19][CH2:34][C@@:40]4([CH3:17])[C@:41]3([CH3:29])[CH2:29][CH:52]1[C@:45]2([CH3:19])[CH2:39][CH2:32][C@@:56]1([C:175](=O)O[CH3:51])[C@H:52]([CH2:41]2)[C:145]3=[CH:121][CH2:24][C@:48]4([H])[C@@:38]5([CH3:16])[CH2:39][CH2:28][C@H:78](O)[C@:40]6([CH3:30])[CH3:16]', '35 40 H 13.24 -11.54 H 14.48 -9.41 C:28001 20.39 -3.74 C:24 11.32 -12.34 C:23 12.75 -12.39 C:29 21.39 -9.83 C:27 16.84 -9.83 C:26 15.65 -7.77 C:25 13.24 -7.77 O 18.06 -5.06 O 9.77 -11.23 C:12 15.64 -6.42 C:2 10.91 -9.13 C:11 14.45 -7.09 C:1 12.06 -8.43 C:21 21.26 -7.76 C:6 14.45 -11.19 C:7 15.64 -10.52 C:22 20.49 -6.67 C:19 19.49 -9.75 C:15 18.02 -9.13 O 20.38 -5.08 C:28 19.21 -5.74 C:13 16.82 -7.09 C:3 10.91 -10.52 C:18 18.02 -6.42 C:16 19.21 -8.43 C:4 12.06 -11.19 C:20 20.49 -8.84 C:14 16.82 -8.43 C:5 13.24 -10.52 C:9 14.45 -8.43 C:8 15.64 -9.13 C:10 13.24 -9.13 C:17 19.21 -7.09 31 1 -2 32 2 -2 3 22 1 28 4 -1 28 5 -2 29 6 -1 30 7 -2 33 8 -1 34 9 -1 10 23 2 25 11 -1 12 14 1 12 24 2 13 15 1 13 25 1 14 32 1 15 34 1 16 19 1 16 29 1 17 18 1 17 31 1 18 33 1 19 35 1 26 20 -2 29 20 -2 21 27 1 21 30 1 22 23 1 35 23 -1 24 26 1 24 30 1 25 28 1 26 35 1 27 29 1 27 35 1 28 31 1 30 33 1 31 34 1 32 33 1 32 34 1', '35 40 H 13.24 -11.54 H 14.48 -9.41 C 20.39 -3.74 C 11.32 -12.34 C 12.75 -12.39 C 21.39 -9.83 C 16.84 -9.83 C 15.65 -7.77 C 13.24 -7.77 O 18.06 -5.06 O 9.77 -11.23 C 15.64 -6.42 C 10.91 -9.13 C 14.45 -7.09 C 12.06 -8.43 C 21.26 -7.76 C 14.45 -11.19 C 15.64 -10.52 C 20.49 -6.67 C 19.49 -9.75 C 18.02 -9.13 O 20.38 -5.08 C 19.21 -5.74 C 16.82 -7.09 C 10.91 -10.52 C 18.02 -6.42 C 19.21 -8.43 C 12.06 -11.19 C 20.49 -8.84 C 16.82 -8.43 C 13.24 -10.52 C 14.45 -8.43 C 15.64 -9.13 C 13.24 -9.13 C 19.21 -7.09 31 1 -2 32 2 -2 3 22 1 28 4 -1 28 5 -2 29 6 -1 30 7 -2 33 8 -1 34 9 -1 10 23 2 25 11 -1 12 14 1 12 24 2 13 15 1 13 25 1 14 32 1 15 34 1 16 19 1 16 29 1 17 18 1 17 31 1 18 33 1 19 35 1 26 20 -2 29 20 -2 21 27 1 21 30 1 22 23 1 35 23 -1 24 26 1 24 30 1 25 28 1 26 35 1 27 29 1 27 35 1 28 31 1 30 33 1 31 34 1 32 33 1 32 34 1', '35 40 H 13.24 -11.54 H 14.48 -9.41 C:51 20.39 -3.74 C:16 11.32 -12.34 C:30 12.75 -12.39 C:19 21.39 -9.83 C:29 16.84 -9.83 C:17 15.65 -7.77 C:16 13.24 -7.77 O 18.06 -5.06 O 9.77 -11.23 C:121 15.64 -6.42 C:28 10.91 -9.13 C:24 14.45 -7.09 C:39 12.06 -8.43 C:39 21.26 -7.76 C:19 14.45 -11.19 C:34 15.64 -10.52 C:32 20.49 -6.67 C:41 19.49 -9.75 C:29 18.02 -9.13 O 20.38 -5.08 C:175 19.21 -5.74 C:145 16.82 -7.09 C:78 10.91 -10.52 C:52 18.02 -6.42 C:52 19.21 -8.43 C:40 12.06 -11.19 C:45 20.49 -8.84 C:41 16.82 -8.43 C:56 13.24 -10.52 C:48 14.45 -8.43 C:40 15.64 -9.13 C:38 13.24 -9.13 C:56 19.21 -7.09 31 1 -2 32 2 -2 3 22 1 28 4 -1 28 5 -2 29 6 -1 30 7 -2 33 8 -1 34 9 -1 10 23 2 25 11 -1 12 14 1 12 24 2 13 15 1 13 25 1 14 32 1 15 34 1 16 19 1 16 29 1 17 18 1 17 31 1 18 33 1 19 35 1 26 20 -2 29 20 -2 21 27 1 21 30 1 22 23 1 35 23 -1 24 26 1 24 30 1 25 28 1 26 35 1 27 29 1 27 35 1 28 31 1 30 33 1 31 34 1 32 33 1 32 34 1', 'C30H46O3', 454.335, 'P', 'Enc-37', 2191, '', '', '3', 1, NULL, NULL),
(3157, 'Allobetulin', '19b,28-Epoxy-3b-hydroxy-18aH-oleanane', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]56[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@@:13]3([H])[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@:17]24[CH2:22][CH2:21][C@@:20]([CH3:30])([CH3:29])[C@@H:19](O[CH2:28]2)[C@:18]34[H])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]6([CH3:24])[CH3:23]', '[H][C@@]56CC[C@]1(C)[C@]([H])(CC[C@@]3([H])[C@@]1(C)CC[C@]24CC[C@@](C)(C)[C@@H](OC2)[C@]34[H])[C@@]5(C)CC[C@H](OC(C)=O)[C@@]6(C)C', '[H][C@@:56]56[CH2:18][CH2:34][C@:41]1([CH3:17])[C@:51]([H])([CH2:21][CH2:26][C@@:37]3([H])[C@@:42]1([CH3:14])[CH2:26][CH2:26][C@:41]24[CH2:34][CH2:33][C@@:36]([CH3:28])([CH3:25])[C@@H:88](O[CH2:72]2)[C@:47]34[H])[C@@:37]5([CH3:16])[CH2:39][CH2:24][C@H:81](O[C:171]([CH3:21])=O)[C@@:38]6([CH3:17])[CH3:28]', '39 44 H 14.94 -14.99 H 16.21 -12.81 H 18.61 -9.22 H 19.82 -11.00 C:3002 8.95 -14.80 C:30 20.24 -6.48 C:29 21.84 -6.49 C:24 12.96 -15.80 C:23 14.44 -15.85 C:25 14.94 -11.13 C:26 17.41 -11.13 C:27 18.63 -13.24 O 10.13 -12.66 C:2 12.54 -12.52 C:21 22.23 -8.34 C:11 16.18 -10.42 C:12 17.40 -9.75 C:6 16.18 -14.62 C:1 13.73 -11.80 C:22 22.23 -9.75 C:16 21.02 -11.80 C:7 17.40 -13.95 C:15 19.82 -12.52 C:28 22.21 -11.11 O 21.50 -9.18 O 11.36 -14.69 C:3001 10.13 -14.06 C:3 12.54 -13.95 C:19 19.82 -8.34 C:20 21.02 -7.62 C:4 13.73 -14.62 C:5 14.94 -13.95 C:9 16.18 -11.80 C:13 18.61 -10.42 C:17 21.02 -10.42 C:10 14.94 -12.52 C:8 17.40 -12.52 C:14 18.61 -11.80 C:18 19.82 -9.75 32 1 -2 33 2 -2 34 3 -1 39 4 -2 5 27 1 30 6 -1 30 7 -2 31 8 -1 31 9 -2 36 10 -1 37 11 -1 38 12 -2 13 27 2 14 19 1 14 28 1 15 20 1 15 30 1 16 17 1 16 33 1 17 34 1 18 22 1 18 32 1 19 36 1 20 35 1 21 23 1 21 35 1 22 37 1 23 38 1 24 25 1 35 24 -1 29 25 -1 26 27 1 28 26 -1 28 31 1 29 30 1 29 39 1 31 32 1 32 36 1 33 36 1 33 37 1 34 38 1 34 39 1 35 39 1 37 38 1', '39 44 H 14.94 -14.99 H 16.21 -12.81 H 18.61 -9.22 H 19.82 -11.00 C 8.95 -14.80 C 20.24 -6.48 C 21.84 -6.49 C 12.96 -15.80 C 14.44 -15.85 C 14.94 -11.13 C 17.41 -11.13 C 18.63 -13.24 O 10.13 -12.66 C 12.54 -12.52 C 22.23 -8.34 C 16.18 -10.42 C 17.40 -9.75 C 16.18 -14.62 C 13.73 -11.80 C 22.23 -9.75 C 21.02 -11.80 C 17.40 -13.95 C 19.82 -12.52 C 22.21 -11.11 O 21.50 -9.18 O 11.36 -14.69 C 10.13 -14.06 C 12.54 -13.95 C 19.82 -8.34 C 21.02 -7.62 C 13.73 -14.62 C 14.94 -13.95 C 16.18 -11.80 C 18.61 -10.42 C 21.02 -10.42 C 14.94 -12.52 C 17.40 -12.52 C 18.61 -11.80 C 19.82 -9.75 32 1 -2 33 2 -2 34 3 -1 39 4 -2 5 27 1 30 6 -1 30 7 -2 31 8 -1 31 9 -2 36 10 -1 37 11 -1 38 12 -2 13 27 2 14 19 1 14 28 1 15 20 1 15 30 1 16 17 1 16 33 1 17 34 1 18 22 1 18 32 1 19 36 1 20 35 1 21 23 1 21 35 1 22 37 1 23 38 1 24 25 1 35 24 -1 29 25 -1 26 27 1 28 26 -1 28 31 1 29 30 1 29 39 1 31 32 1 32 36 1 33 36 1 33 37 1 34 38 1 34 39 1 35 39 1 37 38 1', '39 44 H 14.94 -14.99 H 16.21 -12.81 H 18.61 -9.22 H 19.82 -11.00 C:21 8.95 -14.80 C:28 20.24 -6.48 C:25 21.84 -6.49 C:17 12.96 -15.80 C:28 14.44 -15.85 C:16 14.94 -11.13 C:17 17.41 -11.13 C:14 18.63 -13.24 O 10.13 -12.66 C:24 12.54 -12.52 C:33 22.23 -8.34 C:21 16.18 -10.42 C:26 17.40 -9.75 C:18 16.18 -14.62 C:39 13.73 -11.80 C:34 22.23 -9.75 C:26 21.02 -11.80 C:34 17.40 -13.95 C:26 19.82 -12.52 C:72 22.21 -11.11 O 21.50 -9.18 O 11.36 -14.69 C:171 10.13 -14.06 C:81 12.54 -13.95 C:88 19.82 -8.34 C:36 21.02 -7.62 C:38 13.73 -14.62 C:56 14.94 -13.95 C:51 16.18 -11.80 C:37 18.61 -10.42 C:41 21.02 -10.42 C:37 14.94 -12.52 C:41 17.40 -12.52 C:42 18.61 -11.80 C:47 19.82 -9.75 32 1 -2 33 2 -2 34 3 -1 39 4 -2 5 27 1 30 6 -1 30 7 -2 31 8 -1 31 9 -2 36 10 -1 37 11 -1 38 12 -2 13 27 2 14 19 1 14 28 1 15 20 1 15 30 1 16 17 1 16 33 1 17 34 1 18 22 1 18 32 1 19 36 1 20 35 1 21 23 1 21 35 1 22 37 1 23 38 1 24 25 1 35 24 -1 29 25 -1 26 27 1 28 26 -1 28 31 1 29 30 1 29 39 1 31 32 1 32 36 1 33 36 1 33 37 1 34 38 1 34 39 1 35 39 1 37 38 1', 'C32H52O3', 484.372, 'C', 'Enc-54b', 1678, '', '', '3', 1, NULL, NULL),
(3158, 'Monocanthic acid', '3b-Hydroxy-15,27-cycloolean-12-en-28-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:9]45[CH2:11][CH:12]=[C:13]2[CH:18]1[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][C@@H:15]3[CH2:27][C@:14]23[C@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O)[CH2:2][CH2:1][C@:10]56[CH3:25]', '[H][C@]45CC=C2C1C[C@](C)(C)CC[C@]1(C(=O)OC)C[C@@H]3C[C@]23[C@]4(C)CC[C@@]6([H])[C@](C)(C)[C@@H](O)CC[C@]56C', '[H][C@:48]45[CH2:26][CH:123]=[C:143]2[CH:43]1[CH2:46][C@:30]([CH3:23])([CH3:33])[CH2:42][CH2:42][C@:52]1([C:177](=O)O[CH3:52])[CH2:28][C@@H:9]3[CH2:0][C@:30]23[C@:40]4([CH3:17])[CH2:32][CH2:21][C@@:48]6([H])[C@:44]([CH3:17])([CH3:28])[C@@H:78](O)[CH2:26][CH2:38][C@:36]56[CH3:16]', '36 41 H 14.32 -9.71 H 13.04 -11.92 C:29 20.03 -3.29 C:30 18.40 -3.28 C:23 12.53 -12.80 C:24 11.04 -12.75 C:25 13.04 -7.99 C:26 15.54 -7.99 O 21.62 -7.26 O 20.44 -9.37 O 9.43 -11.60 C:12 15.53 -6.60 C:2 10.61 -9.42 C:11 14.29 -7.29 C:1 11.81 -8.69 C:21 20.44 -5.18 C:6 14.29 -11.55 C:7 15.53 -10.85 C:22 20.44 -6.60 C:16 19.20 -8.69 C:27 16.78 -10.14 C:19 17.97 -5.18 C:28 20.43 -7.97 C:13 16.76 -7.29 C:3 10.61 -10.85 C:15 17.97 -9.42 C:20 19.20 -4.45 C:4 11.81 -11.55 C:18 17.97 -6.60 C:9 14.29 -8.69 C:5 13.04 -10.85 C:10 13.04 -9.42 C:8 15.53 -9.42 C:17 19.20 -7.29 C:14 16.76 -8.69 C:28001 21.66 -10.06 30 1 -2 31 2 -2 27 3 -2 27 4 -1 28 5 -2 28 6 -1 32 7 -1 33 8 -1 9 23 2 10 23 1 25 11 -1 12 14 1 12 24 2 13 15 1 13 25 1 14 30 1 15 32 1 16 19 1 16 27 1 17 18 1 17 31 1 18 33 1 19 34 1 20 26 1 20 34 1 26 21 -2 35 21 -2 22 27 1 22 29 1 34 23 -1 24 29 1 24 35 1 25 28 1 26 35 1 28 31 1 29 34 1 30 32 1 30 33 1 31 32 1 33 35 1 10 36 1', '36 41 H 14.32 -9.71 H 13.04 -11.92 C 20.03 -3.29 C 18.40 -3.28 C 12.53 -12.80 C 11.04 -12.75 C 13.04 -7.99 C 15.54 -7.99 O 21.62 -7.26 O 20.44 -9.37 O 9.43 -11.60 C 15.53 -6.60 C 10.61 -9.42 C 14.29 -7.29 C 11.81 -8.69 C 20.44 -5.18 C 14.29 -11.55 C 15.53 -10.85 C 20.44 -6.60 C 19.20 -8.69 C 16.78 -10.14 C 17.97 -5.18 C 20.43 -7.97 C 16.76 -7.29 C 10.61 -10.85 C 17.97 -9.42 C 19.20 -4.45 C 11.81 -11.55 C 17.97 -6.60 C 14.29 -8.69 C 13.04 -10.85 C 13.04 -9.42 C 15.53 -9.42 C 19.20 -7.29 C 16.76 -8.69 C 21.66 -10.06 30 1 -2 31 2 -2 27 3 -2 27 4 -1 28 5 -2 28 6 -1 32 7 -1 33 8 -1 9 23 2 10 23 1 25 11 -1 12 14 1 12 24 2 13 15 1 13 25 1 14 30 1 15 32 1 16 19 1 16 27 1 17 18 1 17 31 1 18 33 1 19 34 1 20 26 1 20 34 1 26 21 -2 35 21 -2 22 27 1 22 29 1 34 23 -1 24 29 1 24 35 1 25 28 1 26 35 1 28 31 1 29 34 1 30 32 1 30 33 1 31 32 1 33 35 1 10 36 1', '36 41 H 14.32 -9.71 H 13.04 -11.92 C:33 20.03 -3.29 C:23 18.40 -3.28 C:28 12.53 -12.80 C:17 11.04 -12.75 C:16 13.04 -7.99 C:17 15.54 -7.99 O 21.62 -7.26 O 20.44 -9.37 O 9.43 -11.60 C:123 15.53 -6.60 C:26 10.61 -9.42 C:26 14.29 -7.29 C:38 11.81 -8.69 C:42 20.44 -5.18 C:21 14.29 -11.55 C:32 15.53 -10.85 C:42 20.44 -6.60 C:28 19.20 -8.69 C:0 16.78 -10.14 C:46 17.97 -5.18 C:177 20.43 -7.97 C:143 16.76 -7.29 C:78 10.61 -10.85 C:9 17.97 -9.42 C:30 19.20 -4.45 C:44 11.81 -11.55 C:43 17.97 -6.60 C:48 14.29 -8.69 C:48 13.04 -10.85 C:36 13.04 -9.42 C:40 15.53 -9.42 C:52 19.20 -7.29 C:30 16.76 -8.69 C:52 21.66 -10.06 30 1 -2 31 2 -2 27 3 -2 27 4 -1 28 5 -2 28 6 -1 32 7 -1 33 8 -1 9 23 2 10 23 1 25 11 -1 12 14 1 12 24 2 13 15 1 13 25 1 14 30 1 15 32 1 16 19 1 16 27 1 17 18 1 17 31 1 18 33 1 19 34 1 20 26 1 20 34 1 26 21 -2 35 21 -2 22 27 1 22 29 1 34 23 -1 24 29 1 24 35 1 25 28 1 26 35 1 28 31 1 29 34 1 30 32 1 30 33 1 31 32 1 33 35 1 10 36 1', 'C31H48O3', 468.346, 'C', 'Enc-84', 462, '', '', '3', 1, NULL, NULL),
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(3167, 'Cyclamiretin-A', '3b,16a-Dihydroxy-13b,28-epoxyoleanan-30-al', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]56[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]24O[CH2:28][C@@:17]1([CH2:22][CH2:21][C@:20]([CH3:29])([CH:30]=O)[CH2:19][C@:18]12[H])[C@H:16](O)[CH2:15][C@@:14]34[CH3:27])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]6([CH3:24])[CH3:23]', '[H][C@@]56CC[C@]3(C)[C@]([H])(CC[C@]24OC[C@@]1(CC[C@](C)(C=O)C[C@]12[H])[C@H](O)C[C@@]34C)[C@@]5(C)CC[C@H](O)[C@@]6(C)C', '[H][C@@:56]56[CH2:18][CH2:34][C@:43]3([CH3:19])[C@:51]([H])([CH2:19][CH2:34][C@:86]24O[CH2:78][C@@:45]1([CH2:32][CH2:33][C@:48]([CH3:24])([CH:208]=O)[CH2:31][C@:53]12[H])[C@H:78](O)[CH2:37][C@@:44]34[CH3:20])[C@@:37]5([CH3:16])[CH2:39][CH2:27][C@H:89](O)[C@@:40]6([CH3:17])[CH3:28]', '37 42 H 13.71 -11.92 H 18.63 -7.87 H 14.99 -9.69 C:29 20.66 -3.33 C:30 19.06 -3.32 C:23 13.20 -12.79 C:24 11.72 -12.74 C:25 13.71 -8.00 C:26 16.19 -8.00 C:27 17.43 -10.12 O 10.09 -11.56 C:2 11.30 -9.41 C:21 21.06 -5.19 C:1 12.48 -8.69 C:6 14.96 -11.55 C:7 16.18 -10.84 C:15 18.63 -9.41 C:22 21.06 -6.61 C:16 19.84 -8.69 C:19 18.63 -5.19 O 17.60 -5.92 C:28 19.48 -5.92 C:3 11.30 -10.84 C:11 14.96 -7.28 C:12 16.18 -6.61 C:20 19.84 -4.47 C:4 12.48 -11.55 C:5 13.71 -10.84 C:18 18.63 -6.61 C:10 13.71 -9.41 C:8 16.18 -9.41 C:14 17.41 -8.69 C:9 14.96 -8.69 C:17 19.84 -7.28 C:13 17.41 -7.28 O 21.07 -9.36 O 17.66 -3.42 28 1 -2 29 2 -1 33 3 -2 26 4 -2 26 5 -1 27 6 -2 27 7 -1 30 8 -1 31 9 -1 32 10 -2 23 11 -1 12 14 1 12 23 1 13 18 1 13 26 1 14 30 1 15 16 1 15 28 1 16 31 1 17 19 1 17 32 1 18 34 1 19 34 1 20 26 1 20 29 1 21 22 1 35 21 -1 34 22 -1 23 27 1 24 25 1 24 33 1 25 35 1 27 28 1 28 30 1 29 34 1 29 35 1 30 33 1 31 32 1 31 33 1 32 35 1 19 36 -2 5 37 2', '37 42 H 13.71 -11.92 H 18.63 -7.87 H 14.99 -9.69 C 20.66 -3.33 C 19.06 -3.32 C 13.20 -12.79 C 11.72 -12.74 C 13.71 -8.00 C 16.19 -8.00 C 17.43 -10.12 O 10.09 -11.56 C 11.30 -9.41 C 21.06 -5.19 C 12.48 -8.69 C 14.96 -11.55 C 16.18 -10.84 C 18.63 -9.41 C 21.06 -6.61 C 19.84 -8.69 C 18.63 -5.19 O 17.60 -5.92 C 19.48 -5.92 C 11.30 -10.84 C 14.96 -7.28 C 16.18 -6.61 C 19.84 -4.47 C 12.48 -11.55 C 13.71 -10.84 C 18.63 -6.61 C 13.71 -9.41 C 16.18 -9.41 C 17.41 -8.69 C 14.96 -8.69 C 19.84 -7.28 C 17.41 -7.28 O 21.07 -9.36 O 17.66 -3.42 28 1 -2 29 2 -1 33 3 -2 26 4 -2 26 5 -1 27 6 -2 27 7 -1 30 8 -1 31 9 -1 32 10 -2 23 11 -1 12 14 1 12 23 1 13 18 1 13 26 1 14 30 1 15 16 1 15 28 1 16 31 1 17 19 1 17 32 1 18 34 1 19 34 1 20 26 1 20 29 1 21 22 1 35 21 -1 34 22 -1 23 27 1 24 25 1 24 33 1 25 35 1 27 28 1 28 30 1 29 34 1 29 35 1 30 33 1 31 32 1 31 33 1 32 35 1 19 36 -2 5 37 2', '37 42 H 13.71 -11.92 H 18.63 -7.87 H 14.99 -9.69 C:24 20.66 -3.33 C:208 19.06 -3.32 C:28 13.20 -12.79 C:17 11.72 -12.74 C:16 13.71 -8.00 C:19 16.19 -8.00 C:20 17.43 -10.12 O 10.09 -11.56 C:27 11.30 -9.41 C:33 21.06 -5.19 C:39 12.48 -8.69 C:18 14.96 -11.55 C:34 16.18 -10.84 C:37 18.63 -9.41 C:32 21.06 -6.61 C:78 19.84 -8.69 C:31 18.63 -5.19 O 17.60 -5.92 C:78 19.48 -5.92 C:89 11.30 -10.84 C:19 14.96 -7.28 C:34 16.18 -6.61 C:48 19.84 -4.47 C:40 12.48 -11.55 C:56 13.71 -10.84 C:53 18.63 -6.61 C:37 13.71 -9.41 C:43 16.18 -9.41 C:44 17.41 -8.69 C:51 14.96 -8.69 C:45 19.84 -7.28 C:86 17.41 -7.28 O 21.07 -9.36 O 17.66 -3.42 28 1 -2 29 2 -1 33 3 -2 26 4 -2 26 5 -1 27 6 -2 27 7 -1 30 8 -1 31 9 -1 32 10 -2 23 11 -1 12 14 1 12 23 1 13 18 1 13 26 1 14 30 1 15 16 1 15 28 1 16 31 1 17 19 1 17 32 1 18 34 1 19 34 1 20 26 1 20 29 1 21 22 1 35 21 -1 34 22 -1 23 27 1 24 25 1 24 33 1 25 35 1 27 28 1 28 30 1 29 34 1 29 35 1 30 33 1 31 32 1 31 33 1 32 35 1 19 36 -2 5 37 2', 'C30H48O4', 472.342, 'P', 'Enc-210', 731, 'Igual a Mahato-129 y A-311', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3168, 'Erythrodiol-3-acetate', '3b-Acetoxy-28-hydroxyolean-12-ene', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([CH2:28]O)[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]4([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O[C:3001]([CH3:3002])=O)[CH2:2][CH2:1][C@:10]45[CH3:25]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(CO)CC[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@@]5([H])[C@@](C)(C)[C@@H](OC(C)=O)CC[C@]45C', '[H][C@@:43]12[CH2:47][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:31][C@:39]1([CH2:70]O)[CH2:22][CH2:26][C@:42]3([CH3:26])[C:144]2=[CH:122][CH2:24][C@@:48]4([H])[C@@:37]3([CH3:17])[CH2:33][CH2:18][C@@:55]5([H])[C@@:37]([CH3:28])([CH3:17])[C@@H:81](O[C:171]([CH3:21])=O)[CH2:24][CH2:38][C@:37]45[CH3:16]', '38 42 H 19.22 -7.89 H 14.26 -11.96 H 15.55 -9.74 C:30 19.65 -3.29 C:29 21.28 -3.30 C:24 12.26 -12.79 C:23 13.75 -12.84 C:27 18.01 -10.18 C:26 16.76 -8.02 C:25 14.26 -8.02 C:12 16.75 -6.63 C:11 15.52 -7.31 C:21 21.69 -5.19 C:22 21.69 -6.63 C:16 20.44 -8.72 C:6 15.52 -11.59 C:15 19.22 -9.45 C:7 16.75 -10.90 C:2 11.83 -9.45 C:19 19.22 -5.19 C:13 17.99 -7.31 C:3 11.83 -10.90 C:1 13.03 -8.72 C:20 20.44 -4.46 C:4 13.03 -11.59 C:18 19.22 -6.63 C:17 20.44 -7.31 C:5 14.26 -10.90 C:9 15.52 -8.72 C:14 17.99 -8.72 C:8 16.75 -9.45 C:10 14.26 -9.45 O 10.65 -11.64 C:3001 9.42 -10.99 C:3002 8.23 -11.72 C:28 21.68 -8.00 O 9.41 -9.59 O 22.90 -7.30 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 33 34 1 34 35 1 27 36 -1 34 37 2 36 38 1', '38 42 H 19.22 -7.89 H 14.26 -11.96 H 15.55 -9.74 C 19.65 -3.29 C 21.28 -3.30 C 12.26 -12.79 C 13.75 -12.84 C 18.01 -10.18 C 16.76 -8.02 C 14.26 -8.02 C 16.75 -6.63 C 15.52 -7.31 C 21.69 -5.19 C 21.69 -6.63 C 20.44 -8.72 C 15.52 -11.59 C 19.22 -9.45 C 16.75 -10.90 C 11.83 -9.45 C 19.22 -5.19 C 17.99 -7.31 C 11.83 -10.90 C 13.03 -8.72 C 20.44 -4.46 C 13.03 -11.59 C 19.22 -6.63 C 20.44 -7.31 C 14.26 -10.90 C 15.52 -8.72 C 17.99 -8.72 C 16.75 -9.45 C 14.26 -9.45 O 10.65 -11.64 C 9.42 -10.99 C 8.23 -11.72 C 21.68 -8.00 O 9.41 -9.59 O 22.90 -7.30 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 33 34 1 34 35 1 27 36 -1 34 37 2 36 38 1', '38 42 H 19.22 -7.89 H 14.26 -11.96 H 15.55 -9.74 C:24 19.65 -3.29 C:33 21.28 -3.30 C:17 12.26 -12.79 C:28 13.75 -12.84 C:26 18.01 -10.18 C:17 16.76 -8.02 C:16 14.26 -8.02 C:122 16.75 -6.63 C:24 15.52 -7.31 C:34 21.69 -5.19 C:31 21.69 -6.63 C:22 20.44 -8.72 C:18 15.52 -11.59 C:26 19.22 -9.45 C:33 16.75 -10.90 C:24 11.83 -9.45 C:47 19.22 -5.19 C:144 17.99 -7.31 C:81 11.83 -10.90 C:38 13.03 -8.72 C:31 20.44 -4.46 C:37 13.03 -11.59 C:43 19.22 -6.63 C:39 20.44 -7.31 C:55 14.26 -10.90 C:48 15.52 -8.72 C:42 17.99 -8.72 C:37 16.75 -9.45 C:37 14.26 -9.45 O 10.65 -11.64 C:171 9.42 -10.99 C:21 8.23 -11.72 C:70 21.68 -8.00 O 9.41 -9.59 O 22.90 -7.30 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 33 34 1 34 35 1 27 36 -1 34 37 2 36 38 1', 'C32H52O3', 484.364, 'C', 'Enc-279', 1665, '', '', '3', 1, NULL, NULL),
(3169, '', '3-Hydroxy-3,4-secoolean-4(23):12-dien-24,28-dioic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]4([C:4](=[CH2:24])[C:23](=O)O)[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH:12]=[C:13]2[C@:18]1([H])[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][CH2:3]O', '[H][C@@]4(C(=C)C(=O)O)CC[C@]3(C)[C@]([H])(CC=C2[C@]1([H])C[C@@](C)(C)CC[C@]1(C(=O)O)CC[C@]23C)[C@@]4(C)CCCO', '[H][C@@:38]4([C:147](=[CH2:9999])[C:173](=O)O)[CH2:24][CH2:27][C@:40]3([CH3:18])[C@:44]([H])([CH2:26][CH:9999]=[C:145]2[C@:42]1([H])[CH2:47][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:33][C@:47]1([C:180](=O)O)[CH2:24][CH2:28][C@:43]23[CH3:26])[C@@:40]4([CH3:19])[CH2:37][CH2:32][CH2:63]O', '38 41 H 13.66 -15.50 H 18.64 -11.43 H 14.96 -13.29 C:24 11.23 -14.43 C:29 20.70 -6.83 C:30 19.07 -6.82 C:27 17.42 -13.73 C:25 13.66 -11.56 C:26 16.17 -11.56 O 13.62 -17.25 O 22.32 -10.84 O 8.81 -13.05 O 11.20 -17.22 O 21.11 -12.94 C:12 16.16 -10.17 C:3 10.00 -12.32 C:2 11.23 -12.99 C:11 14.93 -10.85 C:1 12.44 -12.26 C:21 21.11 -8.73 C:6 14.93 -15.14 C:15 18.64 -12.99 C:7 16.16 -14.45 C:22 21.11 -10.17 C:16 19.86 -12.26 C:19 18.64 -8.73 C:4 12.44 -15.14 C:23 12.42 -16.54 C:28 21.10 -11.54 C:13 17.40 -10.85 C:20 19.86 -8.00 C:5 13.66 -14.45 C:18 18.64 -10.17 C:9 14.93 -12.26 C:14 17.40 -12.26 C:10 13.66 -12.99 C:8 16.16 -12.99 C:17 19.86 -10.85 32 1 -2 33 2 -1 34 3 -2 4 27 2 31 5 -2 31 6 -1 35 7 -2 36 8 -1 37 9 -1 10 28 2 11 29 2 12 16 1 13 28 1 14 29 1 15 18 1 15 30 2 16 17 1 17 19 1 18 34 1 19 36 1 20 24 1 20 31 1 21 23 1 21 32 1 22 25 1 22 35 1 23 37 1 24 38 1 25 38 1 26 31 1 26 33 1 27 28 1 27 32 1 38 29 -1 30 33 1 30 35 1 32 36 1 33 38 1 34 36 1 34 37 1 35 37 1', '38 41 H 13.66 -15.50 H 18.64 -11.43 H 14.96 -13.29 C 11.23 -14.43 C 20.70 -6.83 C 19.07 -6.82 C 17.42 -13.73 C 13.66 -11.56 C 16.17 -11.56 O 13.62 -17.25 O 22.32 -10.84 O 8.81 -13.05 O 11.20 -17.22 O 21.11 -12.94 C 16.16 -10.17 C 10.00 -12.32 C 11.23 -12.99 C 14.93 -10.85 C 12.44 -12.26 C 21.11 -8.73 C 14.93 -15.14 C 18.64 -12.99 C 16.16 -14.45 C 21.11 -10.17 C 19.86 -12.26 C 18.64 -8.73 C 12.44 -15.14 C 12.42 -16.54 C 21.10 -11.54 C 17.40 -10.85 C 19.86 -8.00 C 13.66 -14.45 C 18.64 -10.17 C 14.93 -12.26 C 17.40 -12.26 C 13.66 -12.99 C 16.16 -12.99 C 19.86 -10.85 32 1 -2 33 2 -1 34 3 -2 4 27 2 31 5 -2 31 6 -1 35 7 -2 36 8 -1 37 9 -1 10 28 2 11 29 2 12 16 1 13 28 1 14 29 1 15 18 1 15 30 2 16 17 1 17 19 1 18 34 1 19 36 1 20 24 1 20 31 1 21 23 1 21 32 1 22 25 1 22 35 1 23 37 1 24 38 1 25 38 1 26 31 1 26 33 1 27 28 1 27 32 1 38 29 -1 30 33 1 30 35 1 32 36 1 33 38 1 34 36 1 34 37 1 35 37 1', '38 41 H 13.66 -15.50 H 18.64 -11.43 H 14.96 -13.29 C 11.23 -14.43 C:33 20.70 -6.83 C:24 19.07 -6.82 C:26 17.42 -13.73 C:19 13.66 -11.56 C:18 16.17 -11.56 O 13.62 -17.25 O 22.32 -10.84 O 8.81 -13.05 O 11.20 -17.22 O 21.11 -12.94 C 16.16 -10.17 C:63 10.00 -12.32 C:32 11.23 -12.99 C:26 14.93 -10.85 C:37 12.44 -12.26 C:34 21.11 -8.73 C:24 14.93 -15.14 C:28 18.64 -12.99 C:27 16.16 -14.45 C:33 21.11 -10.17 C:24 19.86 -12.26 C:47 18.64 -8.73 C:147 12.44 -15.14 C:173 12.42 -16.54 C:180 21.10 -11.54 C:145 17.40 -10.85 C:31 19.86 -8.00 C:38 13.66 -14.45 C:42 18.64 -10.17 C:44 14.93 -12.26 C:43 17.40 -12.26 C:40 13.66 -12.99 C:40 16.16 -12.99 C:47 19.86 -10.85 32 1 -2 33 2 -1 34 3 -2 4 27 2 31 5 -2 31 6 -1 35 7 -2 36 8 -1 37 9 -1 10 28 2 11 29 2 12 16 1 13 28 1 14 29 1 15 18 1 15 30 2 16 17 1 17 19 1 18 34 1 19 36 1 20 24 1 20 31 1 21 23 1 21 32 1 22 25 1 22 35 1 23 37 1 24 38 1 25 38 1 26 31 1 26 33 1 27 28 1 27 32 1 38 29 -1 30 33 1 30 35 1 32 36 1 33 38 1 34 36 1 34 37 1 35 37 1', 'C30H46O5', 486.342, 'C', 'Enc-295', 1726, '', '', '3', 1, NULL, NULL),
(3170, 'Caulophyllogenin', '3b,16a,23-Trihydroxyolean-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[C@H:16](O)[CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:24])([CH2:23]O)[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C)CC[C@]1(C(=O)O)[C@H](O)C[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@]45C', '[H][C@@:41]12[CH2:47][C@:31]([CH3:25])([CH3:33])[CH2:36][CH2:33][C@:49]1([C:180](=O)O)[C@H:75](O)[CH2:36][C@:43]5([CH3:28])[C:145]2=[CH:122][CH2:24][C@:47]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:27][C@H:74](O)[C@@:40]([CH3:13])([CH2:68]O)[C@:49]3([H])[CH2:19][CH2:33][C@:42]45[CH3:18]', '38 42 H 18.02 -10.37 H 13.04 -14.44 H 14.34 -12.21 C:30 18.45 -5.75 C:29 20.07 -5.76 C:27 16.81 -12.65 C:24 11.05 -15.26 C:25 13.04 -10.50 C:26 15.55 -10.50 O 20.46 -11.88 O 11.82 -16.52 O 21.67 -9.77 O 9.43 -14.12 O 19.77 -12.50 C:12 15.54 -9.10 C:23 12.53 -15.31 C:2 10.62 -11.92 C:11 14.31 -9.79 C:1 11.82 -11.20 C:21 20.48 -7.66 C:6 14.31 -14.07 C:7 15.54 -13.37 C:22 20.48 -9.10 C:15 18.02 -11.92 C:19 18.02 -7.66 C:28 20.46 -10.48 C:13 16.79 -9.79 C:3 10.62 -13.37 C:16 19.24 -11.20 C:20 19.24 -6.93 C:18 18.02 -9.10 C:5 13.04 -13.37 C:9 14.31 -11.20 C:14 16.79 -11.20 C:4 11.82 -14.07 C:10 13.04 -11.92 C:8 15.54 -11.92 C:17 19.24 -9.79 31 1 -1 32 2 -2 33 3 -2 30 4 -1 30 5 -2 34 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 16 1 12 26 1 28 13 -1 29 14 -2 15 18 1 15 27 2 35 16 -2 17 19 1 17 28 1 18 33 1 19 36 1 20 23 1 20 30 1 21 22 1 21 32 1 22 37 1 23 38 1 24 29 1 24 34 1 25 30 1 25 31 1 38 26 -1 27 31 1 27 34 1 28 35 1 29 38 1 31 38 1 32 35 1 32 36 1 33 36 1 33 37 1 34 37 1', '38 42 H 18.02 -10.37 H 13.04 -14.44 H 14.34 -12.21 C 18.45 -5.75 C 20.07 -5.76 C 16.81 -12.65 C 11.05 -15.26 C 13.04 -10.50 C 15.55 -10.50 O 20.46 -11.88 O 11.82 -16.52 O 21.67 -9.77 O 9.43 -14.12 O 19.77 -12.50 C 15.54 -9.10 C 12.53 -15.31 C 10.62 -11.92 C 14.31 -9.79 C 11.82 -11.20 C 20.48 -7.66 C 14.31 -14.07 C 15.54 -13.37 C 20.48 -9.10 C 18.02 -11.92 C 18.02 -7.66 C 20.46 -10.48 C 16.79 -9.79 C 10.62 -13.37 C 19.24 -11.20 C 19.24 -6.93 C 18.02 -9.10 C 13.04 -13.37 C 14.31 -11.20 C 16.79 -11.20 C 11.82 -14.07 C 13.04 -11.92 C 15.54 -11.92 C 19.24 -9.79 31 1 -1 32 2 -2 33 3 -2 30 4 -1 30 5 -2 34 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 16 1 12 26 1 28 13 -1 29 14 -2 15 18 1 15 27 2 35 16 -2 17 19 1 17 28 1 18 33 1 19 36 1 20 23 1 20 30 1 21 22 1 21 32 1 22 37 1 23 38 1 24 29 1 24 34 1 25 30 1 25 31 1 38 26 -1 27 31 1 27 34 1 28 35 1 29 38 1 31 38 1 32 35 1 32 36 1 33 36 1 33 37 1 34 37 1', '38 42 H 18.02 -10.37 H 13.04 -14.44 H 14.34 -12.21 C:25 18.45 -5.75 C:33 20.07 -5.76 C:28 16.81 -12.65 C:13 11.05 -15.26 C:16 13.04 -10.50 C:18 15.55 -10.50 O 20.46 -11.88 O 11.82 -16.52 O 21.67 -9.77 O 9.43 -14.12 O 19.77 -12.50 C:122 15.54 -9.10 C:68 12.53 -15.31 C:27 10.62 -11.92 C:24 14.31 -9.79 C:39 11.82 -11.20 C:36 20.48 -7.66 C:19 14.31 -14.07 C:33 15.54 -13.37 C:33 20.48 -9.10 C:36 18.02 -11.92 C:47 18.02 -7.66 C:180 20.46 -10.48 C:145 16.79 -9.79 C:74 10.62 -13.37 C:75 19.24 -11.20 C:31 19.24 -6.93 C:41 18.02 -9.10 C:49 13.04 -13.37 C:47 14.31 -11.20 C:43 16.79 -11.20 C:40 11.82 -14.07 C:37 13.04 -11.92 C:42 15.54 -11.92 C:49 19.24 -9.79 31 1 -1 32 2 -2 33 3 -2 30 4 -1 30 5 -2 34 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 16 1 12 26 1 28 13 -1 29 14 -2 15 18 1 15 27 2 35 16 -2 17 19 1 17 28 1 18 33 1 19 36 1 20 23 1 20 30 1 21 22 1 21 32 1 22 37 1 23 38 1 24 29 1 24 34 1 25 30 1 25 31 1 38 26 -1 27 31 1 27 34 1 28 35 1 29 38 1 31 38 1 32 35 1 32 36 1 33 36 1 33 37 1 34 37 1', 'C30H48O5', 488.342, 'P', 'Enc-326', 190, '', '', '3', 1, NULL, NULL),
(3171, 'Kalopanax genin-l1 (22a-hydroxyhederagenin)', '3b,22a,23-Trihydroxyolean-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][C@H:22](O)[C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:24])([CH2:23]O)[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C)C[C@H](O)[C@]1(C(=O)O)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@]45C', '[H][C@@:44]12[CH2:46][C@:32]([CH3:25])([CH3:33])[CH2:42][C@H:72](O)[C@:53]1([C:180](=O)O)[CH2:17][CH2:28][C@:42]5([CH3:27])[C:144]2=[CH:123][CH2:24][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:28][C@H:74](O)[C@@:43]([CH3:13])([CH2:68]O)[C@:49]3([H])[CH2:19][CH2:33][C@:40]45[CH3:18]', '38 42 H 18.03 -10.38 H 13.05 -14.45 H 14.35 -12.22 C:30 18.46 -5.76 C:29 20.09 -5.77 C:27 16.82 -12.66 C:24 11.06 -15.27 C:25 13.05 -10.51 C:26 15.56 -10.51 O 20.48 -11.89 O 11.83 -16.54 O 21.69 -9.88 O 9.44 -14.13 O 21.90 -9.13 C:12 15.55 -9.11 C:23 12.54 -15.32 C:2 10.63 -11.93 C:11 14.32 -9.80 C:1 11.83 -11.21 C:6 14.32 -14.08 C:15 18.03 -11.93 C:7 15.55 -13.38 C:16 19.25 -11.21 C:21 20.50 -7.67 C:19 18.03 -7.67 C:28 20.48 -10.49 C:13 16.80 -9.80 C:3 10.63 -13.38 C:22 20.50 -9.11 C:20 19.25 -6.94 C:18 18.03 -9.11 C:5 13.05 -13.38 C:9 14.32 -11.21 C:14 16.80 -11.21 C:4 11.83 -14.08 C:10 13.05 -11.93 C:8 15.55 -11.93 C:17 19.25 -9.80 31 1 -1 32 2 -2 33 3 -2 30 4 -1 30 5 -2 34 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 16 1 12 26 1 28 13 -1 29 14 -2 15 18 1 15 27 2 35 16 -2 17 19 1 17 28 1 18 33 1 19 36 1 20 22 1 20 32 1 21 23 1 21 34 1 22 37 1 23 38 1 24 29 1 24 30 1 25 30 1 25 31 1 38 26 -1 27 31 1 27 34 1 28 35 1 29 38 1 31 38 1 32 35 1 32 36 1 33 36 1 33 37 1 34 37 1', '38 42 H 18.03 -10.38 H 13.05 -14.45 H 14.35 -12.22 C 18.46 -5.76 C 20.09 -5.77 C 16.82 -12.66 C 11.06 -15.27 C 13.05 -10.51 C 15.56 -10.51 O 20.48 -11.89 O 11.83 -16.54 O 21.69 -9.88 O 9.44 -14.13 O 21.90 -9.13 C 15.55 -9.11 C 12.54 -15.32 C 10.63 -11.93 C 14.32 -9.80 C 11.83 -11.21 C 14.32 -14.08 C 18.03 -11.93 C 15.55 -13.38 C 19.25 -11.21 C 20.50 -7.67 C 18.03 -7.67 C 20.48 -10.49 C 16.80 -9.80 C 10.63 -13.38 C 20.50 -9.11 C 19.25 -6.94 C 18.03 -9.11 C 13.05 -13.38 C 14.32 -11.21 C 16.80 -11.21 C 11.83 -14.08 C 13.05 -11.93 C 15.55 -11.93 C 19.25 -9.80 31 1 -1 32 2 -2 33 3 -2 30 4 -1 30 5 -2 34 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 16 1 12 26 1 28 13 -1 29 14 -2 15 18 1 15 27 2 35 16 -2 17 19 1 17 28 1 18 33 1 19 36 1 20 22 1 20 32 1 21 23 1 21 34 1 22 37 1 23 38 1 24 29 1 24 30 1 25 30 1 25 31 1 38 26 -1 27 31 1 27 34 1 28 35 1 29 38 1 31 38 1 32 35 1 32 36 1 33 36 1 33 37 1 34 37 1', '38 42 H 18.03 -10.38 H 13.05 -14.45 H 14.35 -12.22 C:25 18.46 -5.76 C:33 20.09 -5.77 C:27 16.82 -12.66 C:13 11.06 -15.27 C:16 13.05 -10.51 C:18 15.56 -10.51 O 20.48 -11.89 O 11.83 -16.54 O 21.69 -9.88 O 9.44 -14.13 O 21.90 -9.13 C:123 15.55 -9.11 C:68 12.54 -15.32 C:28 10.63 -11.93 C:24 14.32 -9.80 C:39 11.83 -11.21 C:19 14.32 -14.08 C:28 18.03 -11.93 C:33 15.55 -13.38 C:17 19.25 -11.21 C:42 20.50 -7.67 C:46 18.03 -7.67 C:180 20.48 -10.49 C:144 16.80 -9.80 C:74 10.63 -13.38 C:72 20.50 -9.11 C:32 19.25 -6.94 C:44 18.03 -9.11 C:49 13.05 -13.38 C:48 14.32 -11.21 C:42 16.80 -11.21 C:43 11.83 -14.08 C:37 13.05 -11.93 C:40 15.55 -11.93 C:53 19.25 -9.80 31 1 -1 32 2 -2 33 3 -2 30 4 -1 30 5 -2 34 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 16 1 12 26 1 28 13 -1 29 14 -2 15 18 1 15 27 2 35 16 -2 17 19 1 17 28 1 18 33 1 19 36 1 20 22 1 20 32 1 21 23 1 21 34 1 22 37 1 23 38 1 24 29 1 24 30 1 25 30 1 25 31 1 38 26 -1 27 31 1 27 34 1 28 35 1 29 38 1 31 38 1 32 35 1 32 36 1 33 36 1 33 37 1 34 37 1', 'C30H48O5', 488.342, 'P', 'Enc-335', 2019, '', '', '3', 1, NULL, NULL),
(3172, 'Oleanolic lactone acetate', '3b-Acetoxyoleanan-28,13b-olide', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]56[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]24O[C:28](=O)[C@@:17]1([CH2:22][CH2:21][C@:20]([CH3:29])([CH3:30])[CH2:19][C@:18]12[H])[CH2:16][CH2:15][C@@:14]34[CH3:27])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]6([CH3:23])[CH3:24]', '[H][C@@]56CC[C@]3(C)[C@]([H])(CC[C@]24OC(=O)[C@@]1(CC[C@](C)(C)C[C@]12[H])CC[C@@]34C)[C@@]5(C)CC[C@H](OC(C)=O)[C@]6(C)C', '[H][C@@:55]56[CH2:18][CH2:33][C@:39]3([CH3:16])[C@:51]([H])([CH2:24][CH2:20][C@:92]24O[C:180](=O)[C@@:50]1([CH2:32][CH2:34][C@:31]([CH3:33])([CH3:24])[CH2:39][C@:44]12[H])[CH2:22][CH2:27][C@@:42]34[CH3:18])[C@@:37]5([CH3:17])[CH2:38][CH2:28][C@H:81](O[C:171]([CH3:21])=O)[C@:37]6([CH3:28])[CH3:16]', '39 44 H 14.93 -11.96 H 16.21 -9.73 H 19.86 -7.90 C:30 20.29 -3.33 C:29 21.90 -3.34 C:24 12.94 -12.78 C:23 14.42 -12.83 C:25 14.93 -8.03 C:26 17.41 -8.03 C:27 18.66 -10.15 C:3002 8.88 -11.62 O 21.76 -5.31 C:2 12.51 -9.45 C:21 22.30 -5.21 C:1 13.70 -8.72 C:6 16.18 -11.57 C:11 16.18 -7.31 C:7 17.40 -10.86 C:15 19.86 -9.45 C:22 22.30 -6.64 C:16 21.08 -8.72 C:12 17.40 -6.64 C:19 19.86 -5.21 O 11.30 -11.58 O 18.83 -5.94 C:28 20.72 -5.94 C:3 12.51 -10.86 C:3001 10.08 -10.90 C:20 21.08 -4.49 C:4 13.70 -11.57 C:5 14.93 -10.86 C:9 16.18 -8.72 C:18 19.86 -6.64 C:10 14.93 -9.45 C:8 17.40 -9.45 C:14 18.64 -8.72 C:17 21.08 -7.31 C:13 18.64 -7.31 O 10.06 -9.50 31 1 -2 32 2 -2 33 3 -1 29 4 -1 29 5 -2 30 6 -1 30 7 -2 34 8 -1 35 9 -1 36 10 -2 11 28 1 12 26 2 13 15 1 13 27 1 14 20 1 14 29 1 15 34 1 16 18 1 16 31 1 17 22 1 17 32 1 18 35 1 19 21 1 19 36 1 20 37 1 21 37 1 22 38 1 23 29 1 23 33 1 27 24 -1 24 28 1 25 26 1 38 25 -1 37 26 -1 27 30 1 30 31 1 31 34 1 32 34 1 32 35 1 33 37 1 33 38 1 35 36 1 36 38 1 28 39 2', '39 44 H 14.93 -11.96 H 16.21 -9.73 H 19.86 -7.90 C 20.29 -3.33 C 21.90 -3.34 C 12.94 -12.78 C 14.42 -12.83 C 14.93 -8.03 C 17.41 -8.03 C 18.66 -10.15 C 8.88 -11.62 O 21.76 -5.31 C 12.51 -9.45 C 22.30 -5.21 C 13.70 -8.72 C 16.18 -11.57 C 16.18 -7.31 C 17.40 -10.86 C 19.86 -9.45 C 22.30 -6.64 C 21.08 -8.72 C 17.40 -6.64 C 19.86 -5.21 O 11.30 -11.58 O 18.83 -5.94 C 20.72 -5.94 C 12.51 -10.86 C 10.08 -10.90 C 21.08 -4.49 C 13.70 -11.57 C 14.93 -10.86 C 16.18 -8.72 C 19.86 -6.64 C 14.93 -9.45 C 17.40 -9.45 C 18.64 -8.72 C 21.08 -7.31 C 18.64 -7.31 O 10.06 -9.50 31 1 -2 32 2 -2 33 3 -1 29 4 -1 29 5 -2 30 6 -1 30 7 -2 34 8 -1 35 9 -1 36 10 -2 11 28 1 12 26 2 13 15 1 13 27 1 14 20 1 14 29 1 15 34 1 16 18 1 16 31 1 17 22 1 17 32 1 18 35 1 19 21 1 19 36 1 20 37 1 21 37 1 22 38 1 23 29 1 23 33 1 27 24 -1 24 28 1 25 26 1 38 25 -1 37 26 -1 27 30 1 30 31 1 31 34 1 32 34 1 32 35 1 33 37 1 33 38 1 35 36 1 36 38 1 28 39 2', '39 44 H 14.93 -11.96 H 16.21 -9.73 H 19.86 -7.90 C:24 20.29 -3.33 C:33 21.90 -3.34 C:16 12.94 -12.78 C:28 14.42 -12.83 C:17 14.93 -8.03 C:16 17.41 -8.03 C:18 18.66 -10.15 C:21 8.88 -11.62 O 21.76 -5.31 C:28 12.51 -9.45 C:34 22.30 -5.21 C:38 13.70 -8.72 C:18 16.18 -11.57 C:24 16.18 -7.31 C:33 17.40 -10.86 C:27 19.86 -9.45 C:32 22.30 -6.64 C:22 21.08 -8.72 C:20 17.40 -6.64 C:39 19.86 -5.21 O 11.30 -11.58 O 18.83 -5.94 C:180 20.72 -5.94 C:81 12.51 -10.86 C:171 10.08 -10.90 C:31 21.08 -4.49 C:37 13.70 -11.57 C:55 14.93 -10.86 C:51 16.18 -8.72 C:44 19.86 -6.64 C:37 14.93 -9.45 C:39 17.40 -9.45 C:42 18.64 -8.72 C:50 21.08 -7.31 C:92 18.64 -7.31 O 10.06 -9.50 31 1 -2 32 2 -2 33 3 -1 29 4 -1 29 5 -2 30 6 -1 30 7 -2 34 8 -1 35 9 -1 36 10 -2 11 28 1 12 26 2 13 15 1 13 27 1 14 20 1 14 29 1 15 34 1 16 18 1 16 31 1 17 22 1 17 32 1 18 35 1 19 21 1 19 36 1 20 37 1 21 37 1 22 38 1 23 29 1 23 33 1 27 24 -1 24 28 1 25 26 1 38 25 -1 37 26 -1 27 30 1 30 31 1 31 34 1 32 34 1 32 35 1 33 37 1 33 38 1 35 36 1 36 38 1 28 39 2', 'C32H50O4', 498.364, 'C', 'Enc-353', 81, 'Igual a A-288', '', '3', 1, NULL, NULL),
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'[H][C@@:41]12[CH2:46][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:33][C@:47]1([C:184](=O)O)[CH2:24][CH2:28][C@:42]3([CH3:26])[C:144]2=[CH:123][CH2:23][C@@:48]5([H])[C@@:39]3([CH3:17])[CH2:33][CH2:18][C@@:55]6([H])[C@@:38]([CH3:28])([CH3:17])[C@@H:81](O[C:166](=O)[CH:120]=[CH:146][c:134]4[cH:124][cH:123][c:143](O[C:169]([CH3:21])=O)[c:143](O[C:169]([CH3:21])=O)[cH:126]4)[CH2:24][CH2:38][C@:37]56[CH3:16]', '54 59 H 23.45 -10.31 H 19.78 -12.16 H 18.48 -14.37 C:204002 4.05 -16.53 C:203002 5.19 -11.53 C:29 25.51 -5.72 C:30 23.88 -5.71 C:23 17.97 -15.25 C:24 16.48 -15.20 C:27 22.25 -12.60 C:26 21.01 -10.44 C:25 18.48 -10.44 O 5.21 -14.39 O 7.61 -11.56 O 13.64 -12.01 O 25.91 -11.82 O 27.13 -9.71 C:102 12.45 -14.13 C:103 11.22 -13.47 C:12 21.00 -9.04 C:206 10.04 -15.61 C:205 8.90 -16.36 C:202 8.80 -13.56 C:11 19.75 -9.73 C:2 16.06 -11.87 C:21 25.92 -7.60 C:1 17.25 -11.14 C:15 23.45 -11.87 C:6 19.75 -14.00 C:7 21.00 -13.30 C:22 25.92 -9.04 C:16 24.68 -11.14 C:19 23.45 -7.60 O 6.47 -16.44 O 6.37 -13.64 O 14.87 -14.05 C:204001 5.23 -15.79 C:203001 6.39 -12.24 C:101 13.64 -13.39 C:28 25.91 -10.42 C:13 22.23 -9.73 C:201 10.04 -14.21 C:204 7.60 -15.70 C:203 7.60 -14.30 C:3 16.06 -13.30 C:20 24.68 -6.88 C:4 17.25 -14.00 C:18 23.45 -9.04 C:14 22.23 -11.14 C:9 19.75 -11.14 C:5 18.48 -13.30 C:8 21.00 -11.87 C:10 18.48 -11.87 C:17 24.68 -9.73 48 1 -1 50 2 -2 51 3 -2 4 37 1 5 38 1 46 6 -2 46 7 -1 47 8 -2 47 9 -1 49 10 -2 52 11 -1 53 12 -1 13 37 2 14 38 2 15 39 2 16 40 2 17 40 1 18 19 2 18 39 1 19 42 1 20 24 1 20 41 2 21 22 2 21 42 1 22 43 1 23 42 2 23 44 1 24 50 1 25 27 1 25 45 1 26 31 1 26 46 1 27 53 1 28 32 1 28 49 1 29 30 1 29 51 1 30 52 1 31 54 1 32 54 1 33 46 1 33 48 1 34 37 1 34 43 1 35 38 1 35 44 1 36 39 1 45 36 -1 54 40 -1 41 48 1 41 49 1 43 44 2 45 47 1 47 51 1 48 54 1 49 52 1 50 52 1 50 53 1 51 53 1', '54 59 H 23.45 -10.31 H 19.78 -12.16 H 18.48 -14.37 C 4.05 -16.53 C 5.19 -11.53 C 25.51 -5.72 C 23.88 -5.71 C 17.97 -15.25 C 16.48 -15.20 C 22.25 -12.60 C 21.01 -10.44 C 18.48 -10.44 O 5.21 -14.39 O 7.61 -11.56 O 13.64 -12.01 O 25.91 -11.82 O 27.13 -9.71 C 12.45 -14.13 C 11.22 -13.47 C 21.00 -9.04 C 10.04 -15.61 C 8.90 -16.36 C 8.80 -13.56 C 19.75 -9.73 C 16.06 -11.87 C 25.92 -7.60 C 17.25 -11.14 C 23.45 -11.87 C 19.75 -14.00 C 21.00 -13.30 C 25.92 -9.04 C 24.68 -11.14 C 23.45 -7.60 O 6.47 -16.44 O 6.37 -13.64 O 14.87 -14.05 C 5.23 -15.79 C 6.39 -12.24 C 13.64 -13.39 C 25.91 -10.42 C 22.23 -9.73 C 10.04 -14.21 C 7.60 -15.70 C 7.60 -14.30 C 16.06 -13.30 C 24.68 -6.88 C 17.25 -14.00 C 23.45 -9.04 C 22.23 -11.14 C 19.75 -11.14 C 18.48 -13.30 C 21.00 -11.87 C 18.48 -11.87 C 24.68 -9.73 48 1 -1 50 2 -2 51 3 -2 4 37 1 5 38 1 46 6 -2 46 7 -1 47 8 -2 47 9 -1 49 10 -2 52 11 -1 53 12 -1 13 37 2 14 38 2 15 39 2 16 40 2 17 40 1 18 19 2 18 39 1 19 42 1 20 24 1 20 41 2 21 22 2 21 42 1 22 43 1 23 42 2 23 44 1 24 50 1 25 27 1 25 45 1 26 31 1 26 46 1 27 53 1 28 32 1 28 49 1 29 30 1 29 51 1 30 52 1 31 54 1 32 54 1 33 46 1 33 48 1 34 37 1 34 43 1 35 38 1 35 44 1 36 39 1 45 36 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18.48 -11.87 C:47 24.68 -9.73 48 1 -1 50 2 -2 51 3 -2 4 37 1 5 38 1 46 6 -2 46 7 -1 47 8 -2 47 9 -1 49 10 -2 52 11 -1 53 12 -1 13 37 2 14 38 2 15 39 2 16 40 2 17 40 1 18 19 2 18 39 1 19 42 1 20 24 1 20 41 2 21 22 2 21 42 1 22 43 1 23 42 2 23 44 1 24 50 1 25 27 1 25 45 1 26 31 1 26 46 1 27 53 1 28 32 1 28 49 1 29 30 1 29 51 1 30 52 1 31 54 1 32 54 1 33 46 1 33 48 1 34 37 1 34 43 1 35 38 1 35 44 1 36 39 1 45 36 -1 54 40 -1 41 48 1 41 49 1 43 44 2 45 47 1 47 51 1 48 54 1 49 52 1 50 52 1 50 53 1 51 53 1', 'C43H58O8', 702.479, 'C', 'Enc-479b', 1677, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3179, 'Avenestergenin-B-1', '3b,16b-Dihydroxy-21b-(2-methylaminobenzoyl)oxy-12-oxooleanan-30-al', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]56[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][C:12](=O)[C@:13]4([H])[C@:18]2([H])[CH2:19][C@@:20]([CH3:29])([CH:30]=O)[C@@H:21](O[C:101](=O)[c:201]1[cH:206][cH:205][cH:204][cH:203][c:202]1N[CH3:202001])[CH2:22][C@:17]2([CH3:28])[C@@H:16](O)[CH2:15][C@@:14]34[CH3:27])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]6([CH3:24])[CH3:23]', '[H][C@@]56CC[C@]3(C)[C@]([H])(CC(=O)[C@]4([H])[C@]2([H])C[C@@](C)(C=O)[C@@H](OC(=O)c1ccccc1NC)C[C@]2(C)[C@@H](O)C[C@@]34C)[C@@]5(C)CC[C@H](O)[C@@]6(C)C', '[H][C@@:55]56[CH2:18][CH2:32][C@:41]3([CH3:16])[C@:50]([H])([CH2:38][C:211](=O)[C@:49]4([H])[C@:39]2([H])[CH2:33][C@@:51]([CH3:22])([CH:204]=O)[C@@H:74](O[C:168](=O)[c:110]1[cH:132][cH:115][cH:135][cH:111][c:152]1N[CH3:30])[CH2:37][C@:42]2([CH3:21])[C@@H:66](O)[CH2:35][C@@:45]34[CH3:21])[C@@:37]5([CH3:15])[CH2:39][CH2:27][C@H:79](O)[C@@:39]6([CH3:15])[CH3:28]', '49 54 H 10.60 -13.12 H 11.90 -10.89 H 15.58 -9.04 H 14.35 -7.23 C:202001 20.49 -2.13 C:24 8.60 -13.95 C:23 10.09 -14.00 C:29 17.64 -4.44 C:28 16.81 -7.02 C:25 10.60 -9.17 C:26 13.12 -9.17 C:27 14.37 -11.33 O 14.61 -4.52 O 13.11 -6.37 O 20.47 -7.73 O 6.98 -12.79 O 18.04 -10.54 C:30 16.01 -4.43 C:204 24.12 -4.25 C:205 24.12 -5.65 C:203 22.91 -3.54 C:206 22.90 -6.34 C:2 8.17 -10.60 C:1 9.37 -9.87 C:6 11.87 -12.75 C:7 13.11 -12.05 C:11 11.87 -8.46 C:15 15.58 -10.60 C:22 18.05 -7.77 C:19 15.58 -6.33 N 20.49 -3.53 O 19.27 -5.63 C:12 13.11 -7.77 C:101 20.48 -6.33 C:202 21.70 -4.24 C:201 21.71 -5.64 C:3 8.17 -12.05 C:16 16.81 -9.87 C:21 18.05 -6.33 C:4 9.37 -12.75 C:20 16.81 -5.60 C:5 10.60 -12.05 C:9 11.87 -9.87 C:18 15.58 -7.77 C:17 16.81 -8.46 C:10 10.60 -10.60 C:8 13.11 -10.60 C:14 14.35 -9.87 C:13 14.35 -8.46 42 1 -2 43 2 -2 44 3 -1 49 4 -1 5 31 1 40 6 -1 40 7 -2 41 8 -2 45 9 -1 46 10 -1 47 11 -1 48 12 -2 13 18 2 14 33 2 15 34 2 37 16 -1 38 17 -1 41 18 -1 19 20 2 19 21 1 20 22 1 21 35 2 22 36 2 23 24 1 23 37 1 24 46 1 25 26 1 25 42 1 26 47 1 27 33 1 27 43 1 28 38 1 28 48 1 29 39 1 29 45 1 30 41 1 30 44 1 31 35 1 32 34 1 39 32 -1 33 49 1 34 36 1 35 36 1 37 40 1 38 45 1 39 41 1 40 42 1 42 46 1 43 46 1 43 47 1 44 45 1 44 49 1 47 48 1 48 49 1', '49 54 H 10.60 -13.12 H 11.90 -10.89 H 15.58 -9.04 H 14.35 -7.23 C 20.49 -2.13 C 8.60 -13.95 C 10.09 -14.00 C 17.64 -4.44 C 16.81 -7.02 C 10.60 -9.17 C 13.12 -9.17 C 14.37 -11.33 O 14.61 -4.52 O 13.11 -6.37 O 20.47 -7.73 O 6.98 -12.79 O 18.04 -10.54 C 16.01 -4.43 C 24.12 -4.25 C 24.12 -5.65 C 22.91 -3.54 C 22.90 -6.34 C 8.17 -10.60 C 9.37 -9.87 C 11.87 -12.75 C 13.11 -12.05 C 11.87 -8.46 C 15.58 -10.60 C 18.05 -7.77 C 15.58 -6.33 N 20.49 -3.53 O 19.27 -5.63 C 13.11 -7.77 C 20.48 -6.33 C 21.70 -4.24 C 21.71 -5.64 C 8.17 -12.05 C 16.81 -9.87 C 18.05 -6.33 C 9.37 -12.75 C 16.81 -5.60 C 10.60 -12.05 C 11.87 -9.87 C 15.58 -7.77 C 16.81 -8.46 C 10.60 -10.60 C 13.11 -10.60 C 14.35 -9.87 C 14.35 -8.46 42 1 -2 43 2 -2 44 3 -1 49 4 -1 5 31 1 40 6 -1 40 7 -2 41 8 -2 45 9 -1 46 10 -1 47 11 -1 48 12 -2 13 18 2 14 33 2 15 34 2 37 16 -1 38 17 -1 41 18 -1 19 20 2 19 21 1 20 22 1 21 35 2 22 36 2 23 24 1 23 37 1 24 46 1 25 26 1 25 42 1 26 47 1 27 33 1 27 43 1 28 38 1 28 48 1 29 39 1 29 45 1 30 41 1 30 44 1 31 35 1 32 34 1 39 32 -1 33 49 1 34 36 1 35 36 1 37 40 1 38 45 1 39 41 1 40 42 1 42 46 1 43 46 1 43 47 1 44 45 1 44 49 1 47 48 1 48 49 1', '49 54 H 10.60 -13.12 H 11.90 -10.89 H 15.58 -9.04 H 14.35 -7.23 C:30 20.49 -2.13 C:15 8.60 -13.95 C:28 10.09 -14.00 C:22 17.64 -4.44 C:21 16.81 -7.02 C:15 10.60 -9.17 C:16 13.12 -9.17 C:21 14.37 -11.33 O 14.61 -4.52 O 13.11 -6.37 O 20.47 -7.73 O 6.98 -12.79 O 18.04 -10.54 C:204 16.01 -4.43 C:135 24.12 -4.25 C:115 24.12 -5.65 C:111 22.91 -3.54 C:132 22.90 -6.34 C:27 8.17 -10.60 C:39 9.37 -9.87 C:18 11.87 -12.75 C:32 13.11 -12.05 C:38 11.87 -8.46 C:35 15.58 -10.60 C:37 18.05 -7.77 C:33 15.58 -6.33 N 20.49 -3.53 O 19.27 -5.63 C:211 13.11 -7.77 C:168 20.48 -6.33 C:152 21.70 -4.24 C:110 21.71 -5.64 C:79 8.17 -12.05 C:66 16.81 -9.87 C:74 18.05 -6.33 C:39 9.37 -12.75 C:51 16.81 -5.60 C:55 10.60 -12.05 C:50 11.87 -9.87 C:39 15.58 -7.77 C:42 16.81 -8.46 C:37 10.60 -10.60 C:41 13.11 -10.60 C:45 14.35 -9.87 C:49 14.35 -8.46 42 1 -2 43 2 -2 44 3 -1 49 4 -1 5 31 1 40 6 -1 40 7 -2 41 8 -2 45 9 -1 46 10 -1 47 11 -1 48 12 -2 13 18 2 14 33 2 15 34 2 37 16 -1 38 17 -1 41 18 -1 19 20 2 19 21 1 20 22 1 21 35 2 22 36 2 23 24 1 23 37 1 24 46 1 25 26 1 25 42 1 26 47 1 27 33 1 27 43 1 28 38 1 28 48 1 29 39 1 29 45 1 30 41 1 30 44 1 31 35 1 32 34 1 39 32 -1 33 49 1 34 36 1 35 36 1 37 40 1 38 45 1 39 41 1 40 42 1 42 46 1 43 46 1 43 47 1 44 45 1 44 49 1 47 48 1 48 49 1', 'C38H55NO6', 621.442, 'C', 'Enc-480', 193, '', '', '3', 1, NULL, NULL),
(3180, 'Avenestergenin-A-1', '21b-(2•l-Methylaminobenzoyloxy)-12-oxo-3b,16b,23-trihydroxyoleanan-30-aI', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]56[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][C:12](=O)[C@:13]4([H])[C@:18]2([H])[CH2:19][C@@:20]([CH3:29])([CH:30]=O)[C@@H:21](O[C:101](=O)[CH:201]1[CH:206]=[CH:205][CH:204]=[CH:203][CH:202]1N[CH3:202001])[CH2:22][C@:17]2([CH3:28])[C@@H:16](O)[CH2:15][C@@:14]34[CH3:27])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]6([CH3:24])[CH2:23]O', '[H][C@@]56CC[C@]3(C)[C@]([H])(CC(=O)[C@]4([H])[C@]2([H])C[C@@](C)(C=O)[C@@H](OC(=O)C1C=CC=CC1NC)C[C@]2(C)[C@@H](O)C[C@@]34C)[C@@]5(C)CC[C@H](O)[C@@]6(C)CO', '[H][C@@:48]56[CH2:18][CH2:32][C@:41]3([CH3:16])[C@:50]([H])([CH2:38][C:211](=O)[C@:49]4([H])[C@:39]2([H])[CH2:33][C@@:51]([CH3:23])([CH:204]=O)[C@@H:74](O[C:110](=O)[CH:152]1[CH:169]=[CH:132][CH:115]=[CH:135][CH:111]1N[CH3:30])[CH2:37][C@:42]2([CH3:21])[C@@H:65](O)[CH2:35][C@@:45]34[CH3:16])[C@@:37]5([CH3:12])[CH2:39][CH2:27][C@H:74](O)[C@@:42]6([CH3:21])[CH2:67]O', '50 55 H 10.60 -11.83 H 11.90 -9.60 H 15.58 -7.75 H 14.35 -5.94 C:24 8.60 -12.66 C:23 10.09 -12.71 C:29 17.64 -3.15 C:28 16.81 -5.73 C:25 10.60 -7.88 C:26 13.12 -7.88 C:27 14.37 -10.04 O 14.61 -3.23 O 13.11 -5.08 O 20.47 -6.44 O 6.98 -11.50 O 18.04 -9.25 C:30 16.01 -3.14 C:204 24.12 -2.96 C:203 24.12 -4.36 C:205 22.91 -2.25 C:202 22.90 -5.05 C:2 8.17 -9.31 C:1 9.37 -8.58 C:6 11.87 -11.46 C:7 13.11 -10.76 C:11 11.87 -7.17 C:15 15.58 -9.31 C:22 18.05 -6.48 C:19 15.58 -5.04 O 19.27 -4.34 C:12 13.11 -6.48 C:101 20.48 -5.04 C:206 21.70 -2.95 C:201 21.69 -4.35 C:3 8.17 -10.76 C:16 16.81 -8.58 C:21 18.05 -5.04 C:4 9.37 -11.46 C:20 16.81 -4.31 C:5 10.60 -10.76 C:9 11.87 -8.58 C:18 15.58 -6.48 C:17 16.81 -7.17 C:10 10.60 -9.31 C:8 13.11 -9.31 C:14 14.35 -8.58 C:13 14.35 -7.17 N 22.89 -6.45 C:202001 21.67 -7.14 O 9.39 -13.92 40 1 -2 41 2 -2 42 3 -1 47 4 -1 38 5 -1 38 6 -2 39 7 -2 43 8 -1 44 9 -1 45 10 -1 46 11 -2 12 17 2 13 31 2 14 32 2 35 15 -1 36 16 -1 39 17 -1 18 19 2 18 20 1 19 21 1 20 33 2 21 34 1 22 23 1 22 35 1 23 44 1 24 25 1 24 40 1 25 45 1 26 31 1 26 41 1 27 36 1 27 46 1 28 37 1 28 43 1 29 39 1 29 42 1 30 32 1 37 30 -1 31 47 1 32 34 1 33 34 1 35 38 1 36 43 1 37 39 1 38 40 1 40 44 1 41 44 1 41 45 1 42 43 1 42 47 1 45 46 1 46 47 1 21 48 1 48 49 1 6 50 1', '50 55 H 10.60 -11.83 H 11.90 -9.60 H 15.58 -7.75 H 14.35 -5.94 C 8.60 -12.66 C 10.09 -12.71 C 17.64 -3.15 C 16.81 -5.73 C 10.60 -7.88 C 13.12 -7.88 C 14.37 -10.04 O 14.61 -3.23 O 13.11 -5.08 O 20.47 -6.44 O 6.98 -11.50 O 18.04 -9.25 C 16.01 -3.14 C 24.12 -2.96 C 24.12 -4.36 C 22.91 -2.25 C 22.90 -5.05 C 8.17 -9.31 C 9.37 -8.58 C 11.87 -11.46 C 13.11 -10.76 C 11.87 -7.17 C 15.58 -9.31 C 18.05 -6.48 C 15.58 -5.04 O 19.27 -4.34 C 13.11 -6.48 C 20.48 -5.04 C 21.70 -2.95 C 21.69 -4.35 C 8.17 -10.76 C 16.81 -8.58 C 18.05 -5.04 C 9.37 -11.46 C 16.81 -4.31 C 10.60 -10.76 C 11.87 -8.58 C 15.58 -6.48 C 16.81 -7.17 C 10.60 -9.31 C 13.11 -9.31 C 14.35 -8.58 C 14.35 -7.17 N 22.89 -6.45 C 21.67 -7.14 O 9.39 -13.92 40 1 -2 41 2 -2 42 3 -1 47 4 -1 38 5 -1 38 6 -2 39 7 -2 43 8 -1 44 9 -1 45 10 -1 46 11 -2 12 17 2 13 31 2 14 32 2 35 15 -1 36 16 -1 39 17 -1 18 19 2 18 20 1 19 21 1 20 33 2 21 34 1 22 23 1 22 35 1 23 44 1 24 25 1 24 40 1 25 45 1 26 31 1 26 41 1 27 36 1 27 46 1 28 37 1 28 43 1 29 39 1 29 42 1 30 32 1 37 30 -1 31 47 1 32 34 1 33 34 1 35 38 1 36 43 1 37 39 1 38 40 1 40 44 1 41 44 1 41 45 1 42 43 1 42 47 1 45 46 1 46 47 1 21 48 1 48 49 1 6 50 1', '50 55 H 10.60 -11.83 H 11.90 -9.60 H 15.58 -7.75 H 14.35 -5.94 C:21 8.60 -12.66 C:67 10.09 -12.71 C:23 17.64 -3.15 C:21 16.81 -5.73 C:12 10.60 -7.88 C:16 13.12 -7.88 C:16 14.37 -10.04 O 14.61 -3.23 O 13.11 -5.08 O 20.47 -6.44 O 6.98 -11.50 O 18.04 -9.25 C:204 16.01 -3.14 C:115 24.12 -2.96 C:135 24.12 -4.36 C:132 22.91 -2.25 C:111 22.90 -5.05 C:27 8.17 -9.31 C:39 9.37 -8.58 C:18 11.87 -11.46 C:32 13.11 -10.76 C:38 11.87 -7.17 C:35 15.58 -9.31 C:37 18.05 -6.48 C:33 15.58 -5.04 O 19.27 -4.34 C:211 13.11 -6.48 C:110 20.48 -5.04 C:169 21.70 -2.95 C:152 21.69 -4.35 C:74 8.17 -10.76 C:65 16.81 -8.58 C:74 18.05 -5.04 C:42 9.37 -11.46 C:51 16.81 -4.31 C:48 10.60 -10.76 C:50 11.87 -8.58 C:39 15.58 -6.48 C:42 16.81 -7.17 C:37 10.60 -9.31 C:41 13.11 -9.31 C:45 14.35 -8.58 C:49 14.35 -7.17 N 22.89 -6.45 C:30 21.67 -7.14 O 9.39 -13.92 40 1 -2 41 2 -2 42 3 -1 47 4 -1 38 5 -1 38 6 -2 39 7 -2 43 8 -1 44 9 -1 45 10 -1 46 11 -2 12 17 2 13 31 2 14 32 2 35 15 -1 36 16 -1 39 17 -1 18 19 2 18 20 1 19 21 1 20 33 2 21 34 1 22 23 1 22 35 1 23 44 1 24 25 1 24 40 1 25 45 1 26 31 1 26 41 1 27 36 1 27 46 1 28 37 1 28 43 1 29 39 1 29 42 1 30 32 1 37 30 -1 31 47 1 32 34 1 33 34 1 35 38 1 36 43 1 37 39 1 38 40 1 40 44 1 41 44 1 41 45 1 42 43 1 42 47 1 45 46 1 46 47 1 21 48 1 48 49 1 6 50 1', 'C38H57NO7', 639.441, 'C', 'Enc-489', 193, '', '', '3', 1, NULL, NULL),
(3181, 'Acacigenin-B', '3b,16a-Dihydroxy-21b-(3•-(4"-ethylidenetetrahydro-2"-furanyl)-2•-methyl-1•-oxo-2-propenyl)oxyolean-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]23[CH2:19][C@:20]([CH3:30])([CH3:29])[C@@H:21](O[C:101](=O)[C:102]([CH3:102001])=[CH:103][CH:202]1[CH2:203][C:204](=[CH:204001][CH3:204002])[CH2:205]O1)[CH2:22][C@:17]2([C:28](=O)O)[C@H:16](O)[CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]6([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[CH2:2][CH2:1][C@@:10]56[CH3:25]', '[H][C@@]23C[C@](C)(C)[C@@H](OC(=O)C(C)=CC1CC(=CC)CO1)C[C@]2(C(=O)O)[C@H](O)C[C@]4(C)C3=CC[C@@]6([H])[C@@]4(C)CC[C@@]5([H])[C@@](C)(C)[C@@H](O)CC[C@@]56C', '[H][C@@:41]23[CH2:48][C@:30]([CH3:21])([CH3:34])[C@@H:79](O[C:175](=O)[C:124]([CH3:20])=[CH:137][CH:79]1[CH2:19][C:143](=[CH:140][CH3:19])[CH2:67]O1)[CH2:37][C@:51]2([C:181](=O)O)[C@H:74](O)[CH2:36][C@:42]4([CH3:28])[C:143]3=[CH:122][CH2:24][C@@:48]6([H])[C@@:40]4([CH3:17])[CH2:30][CH2:18][C@@:56]5([H])[C@@:40]([CH3:28])([CH3:16])[C@@H:78](O)[CH2:28][CH2:39][C@@:38]56[CH3:14]', '50 55 H 13.83 -11.84 H 8.86 -15.92 H 10.16 -13.70 C:204002 25.85 -5.81 C:102001 19.95 -7.04 C:30 14.26 -7.23 C:29 15.90 -7.24 C:23 8.35 -16.79 C:24 6.86 -16.74 C:27 12.62 -14.14 C:26 11.38 -11.97 C:25 8.86 -11.97 O 16.29 -13.22 O 18.72 -10.54 O 17.50 -11.25 O 5.24 -15.59 O 15.57 -13.99 C:204001 24.48 -5.51 C:12 11.38 -10.58 C:103 21.17 -9.16 C:2 6.43 -13.41 C:11 10.13 -11.26 C:205 24.60 -8.00 C:1 7.63 -12.67 C:6 10.13 -15.55 C:7 11.38 -14.86 C:203 22.53 -7.06 C:15 13.83 -13.41 C:22 16.31 -10.58 C:19 13.83 -9.14 O 23.65 -9.04 O 17.52 -8.44 C:102 19.95 -8.45 C:28 16.29 -11.95 C:101 18.73 -9.14 C:204 23.90 -6.78 C:13 12.60 -11.26 C:202 22.38 -8.46 C:3 6.43 -14.86 C:16 15.06 -12.67 C:21 16.31 -9.14 C:20 15.06 -8.41 C:4 7.63 -15.55 C:18 13.83 -10.58 C:14 12.60 -12.67 C:5 8.86 -14.86 C:9 10.13 -12.67 C:8 11.38 -13.41 C:10 8.86 -13.41 C:17 15.06 -11.26 44 1 -1 46 2 -2 47 3 -2 4 18 1 5 33 1 42 6 -1 42 7 -2 43 8 -2 43 9 -1 45 10 -2 48 11 -1 49 12 -1 13 34 2 14 35 2 15 34 1 39 16 -1 40 17 -2 18 36 2 19 22 1 19 37 2 20 33 2 20 38 1 21 24 1 21 39 1 22 47 1 23 31 1 23 36 1 24 49 1 25 26 1 25 46 1 26 48 1 27 36 1 27 38 1 28 40 1 28 45 1 29 41 1 29 50 1 30 42 1 30 44 1 31 38 1 32 35 1 41 32 -1 33 35 1 50 34 -1 37 44 1 37 45 1 39 43 1 40 50 1 41 42 1 43 46 1 44 50 1 45 48 1 46 49 1 47 48 1 47 49 1', '50 55 H 13.83 -11.84 H 8.86 -15.92 H 10.16 -13.70 C 25.85 -5.81 C 19.95 -7.04 C 14.26 -7.23 C 15.90 -7.24 C 8.35 -16.79 C 6.86 -16.74 C 12.62 -14.14 C 11.38 -11.97 C 8.86 -11.97 O 16.29 -13.22 O 18.72 -10.54 O 17.50 -11.25 O 5.24 -15.59 O 15.57 -13.99 C 24.48 -5.51 C 11.38 -10.58 C 21.17 -9.16 C 6.43 -13.41 C 10.13 -11.26 C 24.60 -8.00 C 7.63 -12.67 C 10.13 -15.55 C 11.38 -14.86 C 22.53 -7.06 C 13.83 -13.41 C 16.31 -10.58 C 13.83 -9.14 O 23.65 -9.04 O 17.52 -8.44 C 19.95 -8.45 C 16.29 -11.95 C 18.73 -9.14 C 23.90 -6.78 C 12.60 -11.26 C 22.38 -8.46 C 6.43 -14.86 C 15.06 -12.67 C 16.31 -9.14 C 15.06 -8.41 C 7.63 -15.55 C 13.83 -10.58 C 12.60 -12.67 C 8.86 -14.86 C 10.13 -12.67 C 11.38 -13.41 C 8.86 -13.41 C 15.06 -11.26 44 1 -1 46 2 -2 47 3 -2 4 18 1 5 33 1 42 6 -1 42 7 -2 43 8 -2 43 9 -1 45 10 -2 48 11 -1 49 12 -1 13 34 2 14 35 2 15 34 1 39 16 -1 40 17 -2 18 36 2 19 22 1 19 37 2 20 33 2 20 38 1 21 24 1 21 39 1 22 47 1 23 31 1 23 36 1 24 49 1 25 26 1 25 46 1 26 48 1 27 36 1 27 38 1 28 40 1 28 45 1 29 41 1 29 50 1 30 42 1 30 44 1 31 38 1 32 35 1 41 32 -1 33 35 1 50 34 -1 37 44 1 37 45 1 39 43 1 40 50 1 41 42 1 43 46 1 44 50 1 45 48 1 46 49 1 47 48 1 47 49 1', '50 55 H 13.83 -11.84 H 8.86 -15.92 H 10.16 -13.70 C:19 25.85 -5.81 C:20 19.95 -7.04 C:21 14.26 -7.23 C:34 15.90 -7.24 C:28 8.35 -16.79 C:16 6.86 -16.74 C:28 12.62 -14.14 C:17 11.38 -11.97 C:14 8.86 -11.97 O 16.29 -13.22 O 18.72 -10.54 O 17.50 -11.25 O 5.24 -15.59 O 15.57 -13.99 C:140 24.48 -5.51 C:122 11.38 -10.58 C:137 21.17 -9.16 C:28 6.43 -13.41 C:24 10.13 -11.26 C:67 24.60 -8.00 C:39 7.63 -12.67 C:18 10.13 -15.55 C:30 11.38 -14.86 C:19 22.53 -7.06 C:36 13.83 -13.41 C:37 16.31 -10.58 C:48 13.83 -9.14 O 23.65 -9.04 O 17.52 -8.44 C:124 19.95 -8.45 C:181 16.29 -11.95 C:175 18.73 -9.14 C:143 23.90 -6.78 C:143 12.60 -11.26 C:79 22.38 -8.46 C:78 6.43 -14.86 C:74 15.06 -12.67 C:79 16.31 -9.14 C:30 15.06 -8.41 C:40 7.63 -15.55 C:41 13.83 -10.58 C:42 12.60 -12.67 C:56 8.86 -14.86 C:48 10.13 -12.67 C:40 11.38 -13.41 C:38 8.86 -13.41 C:51 15.06 -11.26 44 1 -1 46 2 -2 47 3 -2 4 18 1 5 33 1 42 6 -1 42 7 -2 43 8 -2 43 9 -1 45 10 -2 48 11 -1 49 12 -1 13 34 2 14 35 2 15 34 1 39 16 -1 40 17 -2 18 36 2 19 22 1 19 37 2 20 33 2 20 38 1 21 24 1 21 39 1 22 47 1 23 31 1 23 36 1 24 49 1 25 26 1 25 46 1 26 48 1 27 36 1 27 38 1 28 40 1 28 45 1 29 41 1 29 50 1 30 42 1 30 44 1 31 38 1 32 35 1 41 32 -1 33 35 1 50 34 -1 37 44 1 37 45 1 39 43 1 40 50 1 41 42 1 43 46 1 44 50 1 45 48 1 46 49 1 47 48 1 47 49 1', 'C40H60O7', 652.448, 'C', 'Enc-492', 109, '', '', '3', 1, NULL, NULL),
(3182, 'Barringtogenol-C-21,22-diangelate', '21b,22a-Diangeloyloxy-3b,16a,28-trihydroxyolean-12-ene', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[C@@H:21](O[C:21001](=O)[C:21002]([CH3:21201])=[CH:21003][CH3:21004])[C@H:22](O[C:22001](=O)[C:22002]([CH3:22201])=[CH:22003][CH3:22004])[C@:17]1([CH2:28]O)[C@H:16](O)[CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[CH2:2][CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(C)[C@@H](OC(=O)C(C)=CC)[C@H](OC(=O)C(C)=CC)[C@]1(CO)[C@H](O)C[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@@](C)(C)[C@@H](O)CC[C@@]45C', '[H][C@@:39]12[CH2:47][C@:36]([CH3:20])([CH3:29])[C@@H:73](O[C:169](=O)[C:128]([CH3:16])=[CH:139][CH3:20])[C@H:78](O[C:161](=O)[C:128]([CH3:16])=[CH:138][CH3:21])[C@:48]1([CH2:64]O)[C@H:70](O)[CH2:34][C@:41]3([CH3:27])[C:141]2=[CH:125][CH2:24][C@@:50]5([H])[C@@:40]3([CH3:17])[CH2:33][CH2:18][C@@:55]4([H])[C@@:39]([CH3:28])([CH3:16])[C@@H:79](O)[CH2:27][CH2:39][C@@:37]45[CH3:16]', '50 54 H 15.60 -11.09 H 10.64 -15.16 H 11.94 -12.94 C:21004 24.14 -7.72 C:22004 21.74 -14.74 C:21201 21.71 -6.30 C:22201 19.32 -13.34 C:30 16.03 -6.49 C:29 17.66 -6.50 C:23 10.13 -16.03 C:24 8.64 -15.98 C:27 14.39 -13.38 C:26 13.15 -11.22 C:25 10.64 -11.22 O 20.48 -9.79 O 21.70 -10.52 O 18.38 -12.56 O 7.03 -14.83 O 17.34 -13.23 C:21003 22.92 -8.41 C:22003 21.74 -13.34 C:12 13.15 -9.83 C:28 18.05 -11.20 C:2 8.21 -12.65 C:11 11.91 -10.51 C:1 9.41 -11.92 C:6 11.91 -14.79 C:7 13.15 -14.10 C:15 15.60 -12.65 C:19 15.60 -8.39 O 19.28 -7.69 O 19.27 -10.56 C:21002 21.71 -7.70 C:22002 20.53 -12.64 C:21001 20.49 -8.39 C:22001 20.53 -11.24 C:13 14.37 -10.51 C:3 8.21 -14.10 C:16 16.83 -11.92 C:21 18.07 -8.39 C:22 18.07 -9.83 C:20 16.83 -7.66 C:4 9.41 -14.79 C:18 15.60 -9.83 C:14 14.37 -11.92 C:5 10.64 -14.10 C:9 11.91 -11.92 C:8 13.15 -12.65 C:10 10.64 -12.65 C:17 16.83 -10.51 44 1 -1 46 2 -2 47 3 -2 4 20 1 5 21 1 6 33 1 7 34 1 42 8 -1 42 9 -2 43 10 -2 43 11 -1 45 12 -2 48 13 -1 49 14 -1 15 35 2 16 36 2 17 23 1 38 18 -1 39 19 -2 20 33 2 21 34 2 22 25 1 22 37 2 50 23 -1 24 26 1 24 38 1 25 47 1 26 49 1 27 28 1 27 46 1 28 48 1 29 39 1 29 45 1 30 42 1 30 44 1 31 35 1 40 31 -1 32 36 1 41 32 -2 33 35 1 34 36 1 37 44 1 37 45 1 38 43 1 39 50 1 40 41 1 40 42 1 41 50 1 43 46 1 44 50 1 45 48 1 46 49 1 47 48 1 47 49 1', '50 54 H 15.60 -11.09 H 10.64 -15.16 H 11.94 -12.94 C 24.14 -7.72 C 21.74 -14.74 C 21.71 -6.30 C 19.32 -13.34 C 16.03 -6.49 C 17.66 -6.50 C 10.13 -16.03 C 8.64 -15.98 C 14.39 -13.38 C 13.15 -11.22 C 10.64 -11.22 O 20.48 -9.79 O 21.70 -10.52 O 18.38 -12.56 O 7.03 -14.83 O 17.34 -13.23 C 22.92 -8.41 C 21.74 -13.34 C 13.15 -9.83 C 18.05 -11.20 C 8.21 -12.65 C 11.91 -10.51 C 9.41 -11.92 C 11.91 -14.79 C 13.15 -14.10 C 15.60 -12.65 C 15.60 -8.39 O 19.28 -7.69 O 19.27 -10.56 C 21.71 -7.70 C 20.53 -12.64 C 20.49 -8.39 C 20.53 -11.24 C 14.37 -10.51 C 8.21 -14.10 C 16.83 -11.92 C 18.07 -8.39 C 18.07 -9.83 C 16.83 -7.66 C 9.41 -14.79 C 15.60 -9.83 C 14.37 -11.92 C 10.64 -14.10 C 11.91 -11.92 C 13.15 -12.65 C 10.64 -12.65 C 16.83 -10.51 44 1 -1 46 2 -2 47 3 -2 4 20 1 5 21 1 6 33 1 7 34 1 42 8 -1 42 9 -2 43 10 -2 43 11 -1 45 12 -2 48 13 -1 49 14 -1 15 35 2 16 36 2 17 23 1 38 18 -1 39 19 -2 20 33 2 21 34 2 22 25 1 22 37 2 50 23 -1 24 26 1 24 38 1 25 47 1 26 49 1 27 28 1 27 46 1 28 48 1 29 39 1 29 45 1 30 42 1 30 44 1 31 35 1 40 31 -1 32 36 1 41 32 -2 33 35 1 34 36 1 37 44 1 37 45 1 38 43 1 39 50 1 40 41 1 40 42 1 41 50 1 43 46 1 44 50 1 45 48 1 46 49 1 47 48 1 47 49 1', '50 54 H 15.60 -11.09 H 10.64 -15.16 H 11.94 -12.94 C:20 24.14 -7.72 C:21 21.74 -14.74 C:16 21.71 -6.30 C:16 19.32 -13.34 C:20 16.03 -6.49 C:29 17.66 -6.50 C:28 10.13 -16.03 C:16 8.64 -15.98 C:27 14.39 -13.38 C:17 13.15 -11.22 C:16 10.64 -11.22 O 20.48 -9.79 O 21.70 -10.52 O 18.38 -12.56 O 7.03 -14.83 O 17.34 -13.23 C:139 22.92 -8.41 C:138 21.74 -13.34 C:125 13.15 -9.83 C:64 18.05 -11.20 C:27 8.21 -12.65 C:24 11.91 -10.51 C:39 9.41 -11.92 C:18 11.91 -14.79 C:33 13.15 -14.10 C:34 15.60 -12.65 C:47 15.60 -8.39 O 19.28 -7.69 O 19.27 -10.56 C:128 21.71 -7.70 C:128 20.53 -12.64 C:169 20.49 -8.39 C:161 20.53 -11.24 C:141 14.37 -10.51 C:79 8.21 -14.10 C:70 16.83 -11.92 C:73 18.07 -8.39 C:78 18.07 -9.83 C:36 16.83 -7.66 C:39 9.41 -14.79 C:39 15.60 -9.83 C:41 14.37 -11.92 C:55 10.64 -14.10 C:50 11.91 -11.92 C:40 13.15 -12.65 C:37 10.64 -12.65 C:48 16.83 -10.51 44 1 -1 46 2 -2 47 3 -2 4 20 1 5 21 1 6 33 1 7 34 1 42 8 -1 42 9 -2 43 10 -2 43 11 -1 45 12 -2 48 13 -1 49 14 -1 15 35 2 16 36 2 17 23 1 38 18 -1 39 19 -2 20 33 2 21 34 2 22 25 1 22 37 2 50 23 -1 24 26 1 24 38 1 25 47 1 26 49 1 27 28 1 27 46 1 28 48 1 29 39 1 29 45 1 30 42 1 30 44 1 31 35 1 40 31 -1 32 36 1 41 32 -2 33 35 1 34 36 1 37 44 1 37 45 1 38 43 1 39 50 1 40 41 1 40 42 1 41 50 1 43 46 1 44 50 1 45 48 1 46 49 1 47 48 1 47 49 1', 'C40H62O7', 654.448, 'P', 'Enc-493', 36, '', '', '3', 1, NULL, NULL),
(3183, 'Euphorginol (6a-Hydroxyfaraxer-14-ene)', '6a-Hydroxy-D-friedoolean-14-ene', 'Terpenoids', 'Triterpenoids', 'Taraxeranes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH:15]=[C:14]3[C@@:13]2([CH3:27])[CH2:12][CH2:11][C@@:9]4([H])[C@@:8]3([CH3:26])[CH2:7][C@H:6](O)[C@@:5]5([H])[C@:4]([CH3:24])([CH3:23])[CH2:3][CH2:2][CH2:1][C@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(C)CC[C@]1(C)CC=C3[C@@]2(C)CC[C@@]4([H])[C@@]3(C)C[C@H](O)[C@@]5([H])[C@](C)(C)CCC[C@]45C', '[H][C@@:49]12[CH2:41][C@:29]([CH3:21])([CH3:33])[CH2:34][CH2:27][C@:39]1([CH3:30])[CH2:37][CH:117]=[C:158]3[C@@:37]2([CH3:26])[CH2:33][CH2:17][C@@:49]4([H])[C@@:39]3([CH3:30])[CH2:36][C@H:79](O)[C@@:57]5([H])[C@:38]([CH3:18])([CH3:28])[CH2:22][CH2:26][CH2:37][C@:37]45[CH3:19]', '34 38 C:29 20.09 -3.23 C:30 18.47 -3.22 C:23 12.56 -12.76 C:24 11.07 -12.71 C:28 19.28 -5.81 C:25 13.07 -7.95 C:26 15.58 -7.95 C:12 15.58 -6.55 C:2 10.63 -9.38 C:11 14.34 -7.24 C:6 14.34 -11.53 C:3 10.63 -10.82 C:1 11.85 -8.67 C:21 20.51 -5.13 C:22 20.51 -6.55 C:16 19.28 -8.67 C:15 18.04 -9.38 C:7 15.58 -10.82 C:19 18.04 -5.13 C:13 16.81 -7.24 C:18 18.04 -6.55 C:9 14.34 -8.67 C:5 13.07 -10.82 C:20 19.28 -4.40 C:4 11.85 -11.53 C:17 19.28 -7.24 C:14 16.81 -8.67 C:10 13.07 -9.38 C:8 15.58 -9.38 H 13.07 -11.88 H 14.37 -9.67 H 18.04 -7.82 C:27 16.81 -5.83 O 14.37 -12.92 24 1 -2 24 2 -1 25 3 -2 25 4 -1 26 5 -1 28 6 -1 29 7 -1 8 10 1 8 20 1 9 12 1 9 13 1 10 22 1 11 18 1 11 23 1 12 25 1 13 28 1 14 15 1 14 24 1 15 26 1 16 17 1 16 26 1 17 27 2 18 29 1 19 21 1 19 24 1 20 21 1 20 27 1 21 26 1 22 28 1 22 29 1 23 25 1 23 28 1 27 29 1 23 30 -2 22 31 -2 21 32 -1 20 33 -2 11 34 -2', '34 38 C 20.09 -3.23 C 18.47 -3.22 C 12.56 -12.76 C 11.07 -12.71 C 19.28 -5.81 C 13.07 -7.95 C 15.58 -7.95 C 15.58 -6.55 C 10.63 -9.38 C 14.34 -7.24 C 14.34 -11.53 C 10.63 -10.82 C 11.85 -8.67 C 20.51 -5.13 C 20.51 -6.55 C 19.28 -8.67 C 18.04 -9.38 C 15.58 -10.82 C 18.04 -5.13 C 16.81 -7.24 C 18.04 -6.55 C 14.34 -8.67 C 13.07 -10.82 C 19.28 -4.40 C 11.85 -11.53 C 19.28 -7.24 C 16.81 -8.67 C 13.07 -9.38 C 15.58 -9.38 H 13.07 -11.88 H 14.37 -9.67 H 18.04 -7.82 C 16.81 -5.83 O 14.37 -12.92 24 1 -2 24 2 -1 25 3 -2 25 4 -1 26 5 -1 28 6 -1 29 7 -1 8 10 1 8 20 1 9 12 1 9 13 1 10 22 1 11 18 1 11 23 1 12 25 1 13 28 1 14 15 1 14 24 1 15 26 1 16 17 1 16 26 1 17 27 2 18 29 1 19 21 1 19 24 1 20 21 1 20 27 1 21 26 1 22 28 1 22 29 1 23 25 1 23 28 1 27 29 1 23 30 -2 22 31 -2 21 32 -1 20 33 -2 11 34 -2', '34 38 C:33 20.09 -3.23 C:21 18.47 -3.22 C:28 12.56 -12.76 C:18 11.07 -12.71 C:30 19.28 -5.81 C:19 13.07 -7.95 C:30 15.58 -7.95 C:33 15.58 -6.55 C:26 10.63 -9.38 C:17 14.34 -7.24 C:79 14.34 -11.53 C:22 10.63 -10.82 C:37 11.85 -8.67 C:34 20.51 -5.13 C:27 20.51 -6.55 C:37 19.28 -8.67 C:117 18.04 -9.38 C:36 15.58 -10.82 C:41 18.04 -5.13 C:37 16.81 -7.24 C:49 18.04 -6.55 C:49 14.34 -8.67 C:57 13.07 -10.82 C:29 19.28 -4.40 C:38 11.85 -11.53 C:39 19.28 -7.24 C:158 16.81 -8.67 C:37 13.07 -9.38 C:39 15.58 -9.38 H 13.07 -11.88 H 14.37 -9.67 H 18.04 -7.82 C:26 16.81 -5.83 O 14.37 -12.92 24 1 -2 24 2 -1 25 3 -2 25 4 -1 26 5 -1 28 6 -1 29 7 -1 8 10 1 8 20 1 9 12 1 9 13 1 10 22 1 11 18 1 11 23 1 12 25 1 13 28 1 14 15 1 14 24 1 15 26 1 16 17 1 16 26 1 17 27 2 18 29 1 19 21 1 19 24 1 20 21 1 20 27 1 21 26 1 22 28 1 22 29 1 23 25 1 23 28 1 27 29 1 23 30 -2 22 31 -2 21 32 -1 20 33 -2 11 34 -2', 'C30H50O', 426.344, 'C', 'Enc-513', 1861, '', '', '3', 1, NULL, NULL),
(3184, '11a,12a-Oxidotaraxerol', '11a,12a-Epoxy-3b-hydroxy-D-friedoolean-14-ene', 'Terpenoids', 'Triterpenoids', 'Taraxeranes', '[H][C@@:5]56[CH2:6][CH2:7][C@@:8]4([CH3:26])[C:14]2=[CH:15][CH2:16][C@@:17]1([CH3:28])[CH2:22][CH2:21][C@:20]([CH3:29])([CH3:30])[CH2:19][C@@:18]1([H])[C@:13]2([CH3:27])[C@H:12]3O[C@H:11]3[C@:9]4([H])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]6([CH3:23])[CH3:24]', '[H][C@@]56CC[C@@]4(C)C2=CC[C@@]1(C)CC[C@](C)(C)C[C@@]1([H])[C@]2(C)[C@H]3O[C@H]3[C@]4([H])[C@@]5(C)CC[C@H](O)[C@]6(C)C', '[H][C@@:55]56[CH2:19][CH2:33][C@@:39]4([CH3:27])[C:157]2=[CH:119][CH2:35][C@@:35]1([CH3:30])[CH2:38][CH2:37][C@:29]([CH3:34])([CH3:20])[CH2:40][C@@:48]1([H])[C@:37]2([CH3:30])[C@H:58]3O[C@H:54]3[C@:52]4([H])[C@@:38]5([CH3:15])[CH2:38][CH2:27][C@H:79](O)[C@:39]6([CH3:28])[CH3:17]', '35 40 H 18.62 -7.92 H 14.96 -9.76 H 13.66 -11.97 C:30 19.05 -3.33 C:29 20.67 -3.34 C:24 11.66 -12.80 C:23 13.15 -12.85 C:28 19.86 -5.91 C:27 17.39 -5.93 C:26 16.17 -8.05 C:25 13.66 -8.05 C:15 18.62 -9.47 C:2 11.23 -9.47 C:16 19.86 -8.76 C:3 11.23 -10.91 C:21 21.09 -5.23 C:1 12.44 -8.76 C:22 21.09 -6.65 C:11 14.93 -7.34 C:12 16.17 -6.65 C:7 16.17 -10.91 C:19 18.62 -5.23 C:14 17.39 -8.76 C:6 14.93 -11.62 C:20 19.86 -4.50 C:4 12.44 -11.62 C:17 19.86 -7.34 C:18 18.62 -6.65 C:9 14.93 -8.76 C:13 17.39 -7.34 C:8 16.17 -9.47 C:10 13.66 -9.47 C:5 13.66 -10.91 O 10.03 -11.63 O 14.83 -5.94 28 1 -1 29 2 -2 33 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 27 8 -1 30 9 -2 31 10 -1 32 11 -1 12 14 1 12 23 2 13 15 1 13 17 1 14 27 1 15 26 1 16 18 1 16 25 1 17 32 1 18 27 1 19 20 1 19 29 1 20 30 1 21 24 1 21 31 1 22 25 1 22 28 1 23 30 1 23 31 1 24 33 1 26 33 1 27 28 1 28 30 1 29 31 1 29 32 1 32 33 1 15 34 -1 19 35 -2 20 35 -2', '35 40 H 18.62 -7.92 H 14.96 -9.76 H 13.66 -11.97 C 19.05 -3.33 C 20.67 -3.34 C 11.66 -12.80 C 13.15 -12.85 C 19.86 -5.91 C 17.39 -5.93 C 16.17 -8.05 C 13.66 -8.05 C 18.62 -9.47 C 11.23 -9.47 C 19.86 -8.76 C 11.23 -10.91 C 21.09 -5.23 C 12.44 -8.76 C 21.09 -6.65 C 14.93 -7.34 C 16.17 -6.65 C 16.17 -10.91 C 18.62 -5.23 C 17.39 -8.76 C 14.93 -11.62 C 19.86 -4.50 C 12.44 -11.62 C 19.86 -7.34 C 18.62 -6.65 C 14.93 -8.76 C 17.39 -7.34 C 16.17 -9.47 C 13.66 -9.47 C 13.66 -10.91 O 10.03 -11.63 O 14.83 -5.94 28 1 -1 29 2 -2 33 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 27 8 -1 30 9 -2 31 10 -1 32 11 -1 12 14 1 12 23 2 13 15 1 13 17 1 14 27 1 15 26 1 16 18 1 16 25 1 17 32 1 18 27 1 19 20 1 19 29 1 20 30 1 21 24 1 21 31 1 22 25 1 22 28 1 23 30 1 23 31 1 24 33 1 26 33 1 27 28 1 28 30 1 29 31 1 29 32 1 32 33 1 15 34 -1 19 35 -2 20 35 -2', '35 40 H 18.62 -7.92 H 14.96 -9.76 H 13.66 -11.97 C:20 19.05 -3.33 C:34 20.67 -3.34 C:17 11.66 -12.80 C:28 13.15 -12.85 C:30 19.86 -5.91 C:30 17.39 -5.93 C:27 16.17 -8.05 C:15 13.66 -8.05 C:119 18.62 -9.47 C:27 11.23 -9.47 C:35 19.86 -8.76 C:79 11.23 -10.91 C:37 21.09 -5.23 C:38 12.44 -8.76 C:38 21.09 -6.65 C:54 14.93 -7.34 C:58 16.17 -6.65 C:33 16.17 -10.91 C:40 18.62 -5.23 C:157 17.39 -8.76 C:19 14.93 -11.62 C:29 19.86 -4.50 C:39 12.44 -11.62 C:35 19.86 -7.34 C:48 18.62 -6.65 C:52 14.93 -8.76 C:37 17.39 -7.34 C:39 16.17 -9.47 C:38 13.66 -9.47 C:55 13.66 -10.91 O 10.03 -11.63 O 14.83 -5.94 28 1 -1 29 2 -2 33 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 27 8 -1 30 9 -2 31 10 -1 32 11 -1 12 14 1 12 23 2 13 15 1 13 17 1 14 27 1 15 26 1 16 18 1 16 25 1 17 32 1 18 27 1 19 20 1 19 29 1 20 30 1 21 24 1 21 31 1 22 25 1 22 28 1 23 30 1 23 31 1 24 33 1 26 33 1 27 28 1 28 30 1 29 31 1 29 32 1 32 33 1 15 34 -1 19 35 -2 20 35 -2', 'C30H48O2', 440.344, 'C', 'Enc-521', 2343, '', '', '3', 1, NULL, NULL),
(3185, 'Aleuritolic acid (Maprounic acid)', '3b-Hydroxy-D-friedoolean-14-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Taraxeranes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([CH3:26])[C:14]2=[CH:15][CH2:16][C@@:17]1([C:28](=O)O[CH3:28001])[CH2:22][CH2:21][C@@:20]([CH3:30])([CH3:29])[CH2:19][C@@:18]1([H])[C@:13]2([CH3:27])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@@]3(C)C2=CC[C@@]1(C(=O)OC)CC[C@@](C)(C)C[C@@]1([H])[C@]2(C)CC[C@]3([H])[C@@]4(C)CC[C@H](O)[C@@]5(C)C', '[H][C@@:56]45[CH2:19][CH2:41][C@@:39]3([CH3:26])[C:161]2=[CH:117][CH2:32][C@@:51]1([C:179](=O)O[CH3:52])[CH2:31][CH2:34][C@@:29]([CH3:29])([CH3:32])[CH2:36][C@@:42]1([H])[C@:37]2([CH3:22])[CH2:33][CH2:17][C@:49]3([H])[C@@:38]4([CH3:16])[CH2:38][CH2:27][C@H:79](O)[C@@:39]5([CH3:15])[CH3:28]', '37 41 H 12.94 -11.92 H 17.91 -7.87 H 14.24 -9.72 C:29 19.97 -3.29 C:30 18.34 -3.28 C:23 12.43 -12.81 C:24 10.94 -12.76 C:26 15.45 -8.00 C:25 12.94 -8.00 C:27 16.68 -5.88 O 9.32 -11.58 C:15 17.91 -9.43 C:16 19.15 -8.72 C:2 10.51 -9.43 C:21 20.39 -5.18 C:1 11.72 -8.72 C:22 20.39 -6.60 C:6 14.21 -11.57 C:7 15.45 -10.86 C:19 17.91 -5.18 C:14 16.68 -8.72 C:3 10.51 -10.86 C:11 14.21 -7.29 C:12 15.45 -6.60 C:20 19.15 -4.46 C:4 11.72 -11.57 C:17 19.15 -7.29 C:5 12.94 -10.86 C:18 17.91 -6.60 C:8 15.45 -9.43 C:10 12.94 -9.43 C:9 14.21 -8.72 C:13 16.68 -7.29 C:28 20.38 -7.97 O 20.40 -9.38 O 21.57 -7.25 C:28001 21.78 -9.89 28 1 -2 29 2 -1 32 3 -2 25 4 -2 25 5 -1 26 6 -2 26 7 -1 30 8 -1 31 9 -1 33 10 -2 22 11 -1 12 13 1 12 21 2 13 27 1 14 16 1 14 22 1 15 17 1 15 25 1 16 31 1 17 27 1 18 19 1 18 28 1 19 30 1 20 25 1 20 29 1 21 30 1 21 33 1 22 26 1 23 24 1 23 32 1 24 33 1 26 28 1 27 29 1 28 31 1 29 33 1 30 32 1 31 32 1 27 34 -1 34 35 1 34 36 2 35 37 1', '37 41 H 12.94 -11.92 H 17.91 -7.87 H 14.24 -9.72 C 19.97 -3.29 C 18.34 -3.28 C 12.43 -12.81 C 10.94 -12.76 C 15.45 -8.00 C 12.94 -8.00 C 16.68 -5.88 O 9.32 -11.58 C 17.91 -9.43 C 19.15 -8.72 C 10.51 -9.43 C 20.39 -5.18 C 11.72 -8.72 C 20.39 -6.60 C 14.21 -11.57 C 15.45 -10.86 C 17.91 -5.18 C 16.68 -8.72 C 10.51 -10.86 C 14.21 -7.29 C 15.45 -6.60 C 19.15 -4.46 C 11.72 -11.57 C 19.15 -7.29 C 12.94 -10.86 C 17.91 -6.60 C 15.45 -9.43 C 12.94 -9.43 C 14.21 -8.72 C 16.68 -7.29 C 20.38 -7.97 O 20.40 -9.38 O 21.57 -7.25 C 21.78 -9.89 28 1 -2 29 2 -1 32 3 -2 25 4 -2 25 5 -1 26 6 -2 26 7 -1 30 8 -1 31 9 -1 33 10 -2 22 11 -1 12 13 1 12 21 2 13 27 1 14 16 1 14 22 1 15 17 1 15 25 1 16 31 1 17 27 1 18 19 1 18 28 1 19 30 1 20 25 1 20 29 1 21 30 1 21 33 1 22 26 1 23 24 1 23 32 1 24 33 1 26 28 1 27 29 1 28 31 1 29 33 1 30 32 1 31 32 1 27 34 -1 34 35 1 34 36 2 35 37 1', '37 41 H 12.94 -11.92 H 17.91 -7.87 H 14.24 -9.72 C:32 19.97 -3.29 C:29 18.34 -3.28 C:28 12.43 -12.81 C:15 10.94 -12.76 C:26 15.45 -8.00 C:16 12.94 -8.00 C:22 16.68 -5.88 O 9.32 -11.58 C:117 17.91 -9.43 C:32 19.15 -8.72 C:27 10.51 -9.43 C:34 20.39 -5.18 C:38 11.72 -8.72 C:31 20.39 -6.60 C:19 14.21 -11.57 C:41 15.45 -10.86 C:36 17.91 -5.18 C:161 16.68 -8.72 C:79 10.51 -10.86 C:17 14.21 -7.29 C:33 15.45 -6.60 C:29 19.15 -4.46 C:39 11.72 -11.57 C:51 19.15 -7.29 C:56 12.94 -10.86 C:42 17.91 -6.60 C:39 15.45 -9.43 C:38 12.94 -9.43 C:49 14.21 -8.72 C:37 16.68 -7.29 C:179 20.38 -7.97 O 20.40 -9.38 O 21.57 -7.25 C:52 21.78 -9.89 28 1 -2 29 2 -1 32 3 -2 25 4 -2 25 5 -1 26 6 -2 26 7 -1 30 8 -1 31 9 -1 33 10 -2 22 11 -1 12 13 1 12 21 2 13 27 1 14 16 1 14 22 1 15 17 1 15 25 1 16 31 1 17 27 1 18 19 1 18 28 1 19 30 1 20 25 1 20 29 1 21 30 1 21 33 1 22 26 1 23 24 1 23 32 1 24 33 1 26 28 1 27 29 1 28 31 1 29 33 1 30 32 1 31 32 1 27 34 -1 34 35 1 34 36 2 35 37 1', 'C31H50O3', 470.354, 'C', 'Enc-530', 1500, '', '', '3', 1, NULL, NULL),
(3186, 'Isoiguesterin', '3-Hydroxy-2-oxo-D:A-friedo-24,30-dinorolean-1(1O):3:5:7:20(29)-pentaene', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]14[CH2:19][C:20](=[CH2:29])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]5([CH3:26])[C:8]3=[CH:7][CH:6]=[c:5]2[c:4]([CH3:24])[c:3](O)[c:2](=O)[cH:1][c:10]2[C@:9]3([CH3:25])[CH2:11][CH2:12][C@@:13]45[CH3:27]', '[H][C@@]14CC(=C)CC[C@]1(C)CC[C@]5(C)C3=CC=c2c(C)c(O)c(=O)cc2[C@]3(C)CC[C@@]45C', '[H][C@@:45]14[CH2:34][C:148](=[CH2:108])[CH2:36][CH2:37][C@:45]1([CH3:31])[CH2:31][CH2:31][C@:43]5([CH3:21])[C:165]3=[CH:118][CH:134]=[c:146]2[c:127]([CH3:10])[c:117](O)[c:178](=O)[cH:120][c:170]2[C@:32]3([CH3:39])[CH2:29][CH2:30][C@@:41]45[CH3:20]', '31 35 H 18.61 -7.79 C:29 19.82 -3.16 C:24 12.49 -13.01 C:25 14.94 -10.19 C:28 19.83 -5.95 C:26 17.44 -10.19 C:27 17.39 -5.95 O 10.09 -8.79 O 10.09 -11.59 C:7 16.16 -10.89 C:6 14.94 -11.60 C:1 12.49 -8.78 C:21 21.05 -5.24 C:11 14.94 -7.36 C:22 21.05 -6.66 C:16 19.83 -8.78 C:15 18.61 -9.48 C:12 16.16 -6.66 C:19 18.61 -5.24 C:20 19.83 -4.54 C:8 16.16 -9.48 C:4 12.49 -11.60 C:3 11.27 -10.89 C:10 13.70 -9.48 C:2 11.27 -9.48 C:5 13.70 -10.89 C:18 18.61 -6.66 C:9 14.94 -8.78 C:17 19.83 -7.36 C:14 17.39 -8.78 C:13 17.39 -7.36 27 1 -1 2 20 2 3 22 1 28 4 -1 29 5 -1 30 6 -1 31 7 -2 8 25 2 9 23 1 10 11 1 10 21 2 11 26 2 12 24 2 12 25 1 13 15 1 13 20 1 14 18 1 14 28 1 15 29 1 16 17 1 16 29 1 17 30 1 18 31 1 19 20 1 19 27 1 21 28 1 21 30 1 22 23 2 22 26 1 23 25 1 24 26 1 24 28 1 27 29 1 27 31 1 30 31 1', '31 35 H 18.61 -7.79 C 19.82 -3.16 C 12.49 -13.01 C 14.94 -10.19 C 19.83 -5.95 C 17.44 -10.19 C 17.39 -5.95 O 10.09 -8.79 O 10.09 -11.59 C 16.16 -10.89 C 14.94 -11.60 C 12.49 -8.78 C 21.05 -5.24 C 14.94 -7.36 C 21.05 -6.66 C 19.83 -8.78 C 18.61 -9.48 C 16.16 -6.66 C 18.61 -5.24 C 19.83 -4.54 C 16.16 -9.48 C 12.49 -11.60 C 11.27 -10.89 C 13.70 -9.48 C 11.27 -9.48 C 13.70 -10.89 C 18.61 -6.66 C 14.94 -8.78 C 19.83 -7.36 C 17.39 -8.78 C 17.39 -7.36 27 1 -1 2 20 2 3 22 1 28 4 -1 29 5 -1 30 6 -1 31 7 -2 8 25 2 9 23 1 10 11 1 10 21 2 11 26 2 12 24 2 12 25 1 13 15 1 13 20 1 14 18 1 14 28 1 15 29 1 16 17 1 16 29 1 17 30 1 18 31 1 19 20 1 19 27 1 21 28 1 21 30 1 22 23 2 22 26 1 23 25 1 24 26 1 24 28 1 27 29 1 27 31 1 30 31 1', '31 35 H 18.61 -7.79 C:108 19.82 -3.16 C:10 12.49 -13.01 C:39 14.94 -10.19 C:31 19.83 -5.95 C:21 17.44 -10.19 C:20 17.39 -5.95 O 10.09 -8.79 O 10.09 -11.59 C:118 16.16 -10.89 C:134 14.94 -11.60 C:120 12.49 -8.78 C:36 21.05 -5.24 C:29 14.94 -7.36 C:37 21.05 -6.66 C:31 19.83 -8.78 C:31 18.61 -9.48 C:30 16.16 -6.66 C:34 18.61 -5.24 C:148 19.83 -4.54 C:165 16.16 -9.48 C:127 12.49 -11.60 C:117 11.27 -10.89 C:170 13.70 -9.48 C:178 11.27 -9.48 C:146 13.70 -10.89 C:45 18.61 -6.66 C:32 14.94 -8.78 C:45 19.83 -7.36 C:43 17.39 -8.78 C:41 17.39 -7.36 27 1 -1 2 20 2 3 22 1 28 4 -1 29 5 -1 30 6 -1 31 7 -2 8 25 2 9 23 1 10 11 1 10 21 2 11 26 2 12 24 2 12 25 1 13 15 1 13 20 1 14 18 1 14 28 1 15 29 1 16 17 1 16 29 1 17 30 1 18 31 1 19 20 1 19 27 1 21 28 1 21 30 1 22 23 2 22 26 1 23 25 1 24 26 1 24 28 1 27 29 1 27 31 1 30 31 1', 'C28H36O2', 404.306, 'C', 'Enc-552', 2094, '', '', '3', 1, NULL, NULL),
(3187, 'Euphorcinol (1a-Hydroxyfriedelane)', '1a-Hydroxy-D:A-friedooleanane', 'Terpenoids', 'Triterpenoids', 'Friedelanes', '[H][C@@:18]14[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]5([CH3:26])[C@@:8]3([H])[CH2:7][CH2:6][C@:5]2([CH3:24])[C@@H:4]([CH3:23])[CH2:3][CH2:2][C@H:1](O)[C@@:10]2([H])[C@:9]3([CH3:25])[CH2:11][CH2:12][C@@:13]45[CH3:27]', '[H][C@@]14C[C@@](C)(C)CC[C@]1(C)CC[C@]5(C)[C@@]3([H])CC[C@]2(C)[C@@H](C)CC[C@H](O)[C@@]2([H])[C@]3(C)CC[C@@]45C', '[H][C@@:43]14[CH2:36][C@@:28]([CH3:35])([CH3:32])[CH2:33][CH2:39][C@:30]1([CH3:32])[CH2:36][CH2:32][C@:40]5([CH3:19])[C@@:53]3([H])[CH2:18][CH2:42][C@:38]2([CH3:16])[C@@H:48]([CH3:11])[CH2:16][CH2:32][C@H:75](O)[C@@:61]2([H])[C@:37]3([CH3:18])[CH2:35][CH2:31][C@@:38]45[CH3:20]', '34 38 C:5 13.07 -10.79 C:10 13.07 -9.37 C:1 11.84 -8.66 C:2 10.61 -9.37 C:3 10.61 -10.79 C:4 11.84 -11.51 C:6 14.32 -11.51 C:7 15.56 -10.79 C:8 15.56 -9.37 C:9 14.32 -8.66 C:14 16.79 -8.66 C:13 16.79 -7.23 C:12 15.56 -6.52 C:11 14.32 -7.23 C:15 18.03 -9.37 C:16 19.26 -8.66 C:17 19.26 -7.23 C:18 18.03 -6.52 C:22 20.50 -6.52 C:21 20.50 -5.08 C:20 19.26 -4.37 C:19 18.03 -5.08 C:26 16.84 -10.09 C:27 16.79 -5.80 C:30 18.38 -3.22 C:29 20.07 -3.17 C:28 19.26 -5.80 C:23 11.84 -12.94 C:24 13.07 -12.23 C:25 14.32 -10.09 H 18.03 -7.66 H 15.56 -8.34 H 13.07 -8.34 O 11.84 -7.26 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 6 28 -1 1 29 -1 10 30 -1 18 31 -1 9 32 -2 2 33 -2 3 34 -2', '34 38 C 13.07 -10.79 C 13.07 -9.37 C 11.84 -8.66 C 10.61 -9.37 C 10.61 -10.79 C 11.84 -11.51 C 14.32 -11.51 C 15.56 -10.79 C 15.56 -9.37 C 14.32 -8.66 C 16.79 -8.66 C 16.79 -7.23 C 15.56 -6.52 C 14.32 -7.23 C 18.03 -9.37 C 19.26 -8.66 C 19.26 -7.23 C 18.03 -6.52 C 20.50 -6.52 C 20.50 -5.08 C 19.26 -4.37 C 18.03 -5.08 C 16.84 -10.09 C 16.79 -5.80 C 18.38 -3.22 C 20.07 -3.17 C 19.26 -5.80 C 11.84 -12.94 C 13.07 -12.23 C 14.32 -10.09 H 18.03 -7.66 H 15.56 -8.34 H 13.07 -8.34 O 11.84 -7.26 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 6 28 -1 1 29 -1 10 30 -1 18 31 -1 9 32 -2 2 33 -2 3 34 -2', '34 38 C:38 13.07 -10.79 C:61 13.07 -9.37 C:75 11.84 -8.66 C:32 10.61 -9.37 C:16 10.61 -10.79 C:48 11.84 -11.51 C:42 14.32 -11.51 C:18 15.56 -10.79 C:53 15.56 -9.37 C:37 14.32 -8.66 C:40 16.79 -8.66 C:38 16.79 -7.23 C:31 15.56 -6.52 C:35 14.32 -7.23 C:32 18.03 -9.37 C:36 19.26 -8.66 C:30 19.26 -7.23 C:43 18.03 -6.52 C:39 20.50 -6.52 C:33 20.50 -5.08 C:28 19.26 -4.37 C:36 18.03 -5.08 C:19 16.84 -10.09 C:20 16.79 -5.80 C:32 18.38 -3.22 C:35 20.07 -3.17 C:32 19.26 -5.80 C:11 11.84 -12.94 C:16 13.07 -12.23 C:18 14.32 -10.09 H 18.03 -7.66 H 15.56 -8.34 H 13.07 -8.34 O 11.84 -7.26 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 6 28 -1 1 29 -1 10 30 -1 18 31 -1 9 32 -2 2 33 -2 3 34 -2', 'C30H52O', 428.344, 'C', 'Enc-567', 1118, 'A-353', '', '3', 1, NULL, NULL),
(3188, 'Celastrol (Tripterine)', '3-Hydroxy-2-oxo-D:A-friedo-24-norolean-1(1O):3:5:7-tetraen-29-oic acid', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]15[CH2:19][C@:20]([CH3:30])([C:29](=O)O)[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]4([CH3:26])[C:8]3=[CH:7][CH:6]=[c:5]2[c:4]([CH3:23])[c:3](O)[c:2](=O)[cH:1][c:10]2[C@:9]3([CH3:25])[CH2:11][CH2:12][C@:13]45[CH3:27]', '[H][C@@]15C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@]4(C)C3=CC=c2c(C)c(O)c(=O)cc2[C@]3(C)CC[C@]45C', '[H][C@@:44]15[CH2:34][C@:31]([CH3:31])([C:183](=O)O)[CH2:35][CH2:36][C@:45]1([CH3:32])[CH2:32][CH2:30][C@:43]4([CH3:22])[C:165]3=[CH:118][CH:135]=[c:120]2[c:128]([CH3:11])[c:147](O)[c:178](=O)[cH:121][c:173]2[C@:39]3([CH3:38])[CH2:29][CH2:29][C@:40]45[CH3:19]', '34 38 H 18.13 -8.29 C:23 12.02 -13.50 C:29 20.15 -3.86 C:30 18.48 -3.91 C:28 19.35 -6.45 C:27 16.91 -6.45 C:26 16.96 -10.69 C:25 14.47 -10.69 C:3 10.81 -11.38 C:2 10.81 -9.98 C:21 20.57 -5.74 C:22 20.57 -7.16 C:16 19.35 -9.28 C:7 15.69 -11.38 C:6 14.47 -12.09 C:15 18.13 -9.98 C:12 15.69 -7.16 C:11 14.47 -7.86 C:19 18.13 -5.74 C:4 12.02 -12.09 C:1 12.02 -9.28 C:20 19.35 -5.04 C:17 19.35 -7.86 C:18 18.13 -7.16 C:8 15.69 -9.98 C:5 13.24 -11.38 C:13 16.91 -7.86 C:14 16.91 -9.28 C:9 14.47 -9.28 C:10 13.24 -9.98 O 9.62 -9.28 O 9.61 -12.07 O 21.53 -3.96 O 19.57 -2.59 24 1 -1 2 20 1 22 3 -2 22 4 -1 23 5 -1 27 6 -2 28 7 -1 29 8 -1 9 10 1 9 20 2 10 21 1 11 12 1 11 22 1 12 23 1 13 16 1 13 23 1 14 15 1 14 25 2 15 26 2 16 28 1 17 18 1 17 27 1 18 29 1 19 22 1 19 24 1 20 26 1 21 30 2 23 24 1 24 27 1 25 28 1 25 29 1 26 30 1 27 28 1 29 30 1 10 31 2 9 32 1 3 33 1 3 34 2', '34 38 H 18.13 -8.29 C 12.02 -13.50 C 20.15 -3.86 C 18.48 -3.91 C 19.35 -6.45 C 16.91 -6.45 C 16.96 -10.69 C 14.47 -10.69 C 10.81 -11.38 C 10.81 -9.98 C 20.57 -5.74 C 20.57 -7.16 C 19.35 -9.28 C 15.69 -11.38 C 14.47 -12.09 C 18.13 -9.98 C 15.69 -7.16 C 14.47 -7.86 C 18.13 -5.74 C 12.02 -12.09 C 12.02 -9.28 C 19.35 -5.04 C 19.35 -7.86 C 18.13 -7.16 C 15.69 -9.98 C 13.24 -11.38 C 16.91 -7.86 C 16.91 -9.28 C 14.47 -9.28 C 13.24 -9.98 O 9.62 -9.28 O 9.61 -12.07 O 21.53 -3.96 O 19.57 -2.59 24 1 -1 2 20 1 22 3 -2 22 4 -1 23 5 -1 27 6 -2 28 7 -1 29 8 -1 9 10 1 9 20 2 10 21 1 11 12 1 11 22 1 12 23 1 13 16 1 13 23 1 14 15 1 14 25 2 15 26 2 16 28 1 17 18 1 17 27 1 18 29 1 19 22 1 19 24 1 20 26 1 21 30 2 23 24 1 24 27 1 25 28 1 25 29 1 26 30 1 27 28 1 29 30 1 10 31 2 9 32 1 3 33 1 3 34 2', '34 38 H 18.13 -8.29 C:11 12.02 -13.50 C:183 20.15 -3.86 C:31 18.48 -3.91 C:32 19.35 -6.45 C:19 16.91 -6.45 C:22 16.96 -10.69 C:38 14.47 -10.69 C:147 10.81 -11.38 C:178 10.81 -9.98 C:35 20.57 -5.74 C:36 20.57 -7.16 C:32 19.35 -9.28 C:118 15.69 -11.38 C:135 14.47 -12.09 C:30 18.13 -9.98 C:29 15.69 -7.16 C:29 14.47 -7.86 C:34 18.13 -5.74 C:128 12.02 -12.09 C:121 12.02 -9.28 C:31 19.35 -5.04 C:45 19.35 -7.86 C:44 18.13 -7.16 C:165 15.69 -9.98 C:120 13.24 -11.38 C:40 16.91 -7.86 C:43 16.91 -9.28 C:39 14.47 -9.28 C:173 13.24 -9.98 O 9.62 -9.28 O 9.61 -12.07 O 21.53 -3.96 O 19.57 -2.59 24 1 -1 2 20 1 22 3 -2 22 4 -1 23 5 -1 27 6 -2 28 7 -1 29 8 -1 9 10 1 9 20 2 10 21 1 11 12 1 11 22 1 12 23 1 13 16 1 13 23 1 14 15 1 14 25 2 15 26 2 16 28 1 17 18 1 17 27 1 18 29 1 19 22 1 19 24 1 20 26 1 21 30 2 23 24 1 24 27 1 25 28 1 25 29 1 26 30 1 27 28 1 29 30 1 10 31 2 9 32 1 3 33 1 3 34 2', 'C29H38O4', 450.316, 'C', 'Enc-613', 2094, '', '', '3', 1, NULL, NULL),
(3189, 'Celastranhydride', '2,4-Dioxo-D:A-friedo-23,24-dinor-3-oxaolean-1(10):5:7-trien-29-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Miscellanea', '[H][C@@:18]15[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]4([CH3:26])[C:8]3=[CH:7][CH:6]=[c:5]2[c:10]([cH:1][c:2](=O)o[c:4]2=O)[C@:9]3([CH3:25])[CH2:11][CH2:12][C@:13]45[CH3:27]', '[H][C@@]15C[C@](C)(C(=O)OC)CC[C@]1(C)CC[C@]4(C)C3=CC=c2c(cc(=O)oc2=O)[C@]3(C)CC[C@]45C', '[H][C@@:44]15[CH2:31][C@:41]([CH3:33])([C:179](=O)O[CH3:52])[CH2:30][CH2:35][C@:31]1([CH3:32])[CH2:36][CH2:29][C@:46]4([CH3:23])[C:161]3=[CH:117][CH:141]=[c:115]2[c:160]([cH:110][c:175](=O)o[c:168]2=O)[C@:43]3([CH3:38])[CH2:34][CH2:29][C@:39]45[CH3:19]', '34 38 C:5 12.86 -11.39 C:10 12.86 -9.98 C:1 11.64 -9.28 C:2 10.43 -9.98 O 10.43 -11.39 C:4 11.64 -12.10 C:6 14.09 -12.10 C:7 15.32 -11.39 C:8 15.32 -9.98 C:9 14.09 -9.28 C:14 16.53 -9.28 C:13 16.53 -7.87 C:12 15.32 -7.17 C:11 14.09 -7.87 C:15 17.76 -9.98 C:16 18.97 -9.28 C:17 18.97 -7.87 C:18 17.76 -7.17 C:22 20.20 -7.17 C:21 20.20 -5.74 C:20 18.97 -5.04 C:19 17.76 -5.74 C:26 16.58 -10.69 C:27 16.53 -6.45 C:30 18.10 -3.91 C:29 19.77 -3.86 C:28 18.97 -6.45 C:25 14.09 -10.69 H 17.76 -8.29 O 9.25 -9.29 O 11.64 -13.49 O 21.14 -3.96 C:29001 21.92 -2.81 O 19.20 -2.60 1 2 1 2 3 2 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 2 9 10 1 2 10 1 1 7 2 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 10 28 -1 18 29 -1 4 30 2 6 31 2 26 32 1 32 33 1 26 34 2', '34 38 C 12.86 -11.39 C 12.86 -9.98 C 11.64 -9.28 C 10.43 -9.98 O 10.43 -11.39 C 11.64 -12.10 C 14.09 -12.10 C 15.32 -11.39 C 15.32 -9.98 C 14.09 -9.28 C 16.53 -9.28 C 16.53 -7.87 C 15.32 -7.17 C 14.09 -7.87 C 17.76 -9.98 C 18.97 -9.28 C 18.97 -7.87 C 17.76 -7.17 C 20.20 -7.17 C 20.20 -5.74 C 18.97 -5.04 C 17.76 -5.74 C 16.58 -10.69 C 16.53 -6.45 C 18.10 -3.91 C 19.77 -3.86 C 18.97 -6.45 C 14.09 -10.69 H 17.76 -8.29 O 9.25 -9.29 O 11.64 -13.49 O 21.14 -3.96 C 21.92 -2.81 O 19.20 -2.60 1 2 1 2 3 2 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 2 9 10 1 2 10 1 1 7 2 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 10 28 -1 18 29 -1 4 30 2 6 31 2 26 32 1 32 33 1 26 34 2', '34 38 C:115 12.86 -11.39 C:160 12.86 -9.98 C:110 11.64 -9.28 C:175 10.43 -9.98 O 10.43 -11.39 C:168 11.64 -12.10 C:141 14.09 -12.10 C:117 15.32 -11.39 C:161 15.32 -9.98 C:43 14.09 -9.28 C:46 16.53 -9.28 C:39 16.53 -7.87 C:29 15.32 -7.17 C:34 14.09 -7.87 C:29 17.76 -9.98 C:36 18.97 -9.28 C:31 18.97 -7.87 C:44 17.76 -7.17 C:35 20.20 -7.17 C:30 20.20 -5.74 C:41 18.97 -5.04 C:31 17.76 -5.74 C:23 16.58 -10.69 C:19 16.53 -6.45 C:33 18.10 -3.91 C:179 19.77 -3.86 C:32 18.97 -6.45 C:38 14.09 -10.69 H 17.76 -8.29 O 9.25 -9.29 O 11.64 -13.49 O 21.14 -3.96 C:52 21.92 -2.81 O 19.20 -2.60 1 2 1 2 3 2 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 2 9 10 1 2 10 1 1 7 2 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 10 28 -1 18 29 -1 4 30 2 6 31 2 26 32 1 32 33 1 26 34 2', 'C28H36O5', 452.305, 'C', 'Enc-614b', 681, '', '', '3', 1, NULL, NULL),
(3190, '15a,22b-Dihydroxytingenone', '2,21-Dioxo-3,15a,22b-trihydroxy-D:A-friedo-24,29-dinorolean-1(10)3:5:7-tetraene', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]14[CH2:19][C@@H:20]([CH3:30])[C:21](=O)[C@@H:22](O)[C@:17]1([CH3:28])[CH2:16][C@H:15](O)[C@:14]5([CH3:26])[C:8]3=[CH:7][CH:6]=[c:5]2[c:4]([CH3:23])[c:3](O)[c:2](=O)[cH:1][c:10]2[C@:9]3([CH3:25])[CH2:11][CH2:12][C@@:13]45[CH3:27]', '[H][C@@]14C[C@@H](C)C(=O)[C@@H](O)[C@]1(C)C[C@H](O)[C@]5(C)C3=CC=c2c(C)c(O)c(=O)cc2[C@]3(C)CC[C@@]45C', '[H][C@@:46]14[CH2:32][C@@H:41]([CH3:15])[C:214](=O)[C@@H:79](O)[C@:44]1([CH3:26])[CH2:37][C@H:72](O)[C@:49]5([CH3:24])[C:164]3=[CH:121][CH:133]=[c:128]2[c:118]([CH3:10])[c:148](O)[c:179](=O)[cH:121][c:164]2[C@:43]3([CH3:41])[CH2:33][CH2:31][C@@:40]45[CH3:24]', '34 38 C:5 13.13 -10.88 C:10 13.13 -9.46 C:1 11.92 -8.76 C:2 10.71 -9.46 C:3 10.71 -10.88 C:4 11.92 -11.59 C:6 14.36 -11.59 C:7 15.59 -10.88 C:8 15.59 -9.46 C:9 14.36 -8.76 C:14 16.80 -8.76 C:13 16.80 -7.35 C:12 15.59 -6.66 C:11 14.36 -7.35 C:15 18.03 -9.46 C:16 19.24 -8.76 C:17 19.24 -7.35 C:18 18.03 -6.66 C:22 20.47 -6.66 C:21 20.47 -5.23 C:20 19.24 -4.53 C:19 18.03 -5.23 C:26 16.85 -10.18 C:27 16.80 -5.94 C:28 19.24 -5.94 C:25 14.36 -10.18 H 18.03 -7.77 O 9.52 -8.77 O 9.49 -11.58 C:23 11.91 -12.99 O 18.05 -10.87 O 21.66 -7.36 O 21.66 -4.51 C:30 19.27 -3.13 1 2 1 2 3 2 3 4 1 4 5 1 5 6 2 6 1 1 7 8 1 8 9 2 9 10 1 2 10 1 1 7 2 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 17 25 -1 10 26 -1 18 27 -1 4 28 2 5 29 1 6 30 1 15 31 -2 19 32 -1 20 33 2 21 34 -1', '34 38 C 13.13 -10.88 C 13.13 -9.46 C 11.92 -8.76 C 10.71 -9.46 C 10.71 -10.88 C 11.92 -11.59 C 14.36 -11.59 C 15.59 -10.88 C 15.59 -9.46 C 14.36 -8.76 C 16.80 -8.76 C 16.80 -7.35 C 15.59 -6.66 C 14.36 -7.35 C 18.03 -9.46 C 19.24 -8.76 C 19.24 -7.35 C 18.03 -6.66 C 20.47 -6.66 C 20.47 -5.23 C 19.24 -4.53 C 18.03 -5.23 C 16.85 -10.18 C 16.80 -5.94 C 19.24 -5.94 C 14.36 -10.18 H 18.03 -7.77 O 9.52 -8.77 O 9.49 -11.58 C 11.91 -12.99 O 18.05 -10.87 O 21.66 -7.36 O 21.66 -4.51 C 19.27 -3.13 1 2 1 2 3 2 3 4 1 4 5 1 5 6 2 6 1 1 7 8 1 8 9 2 9 10 1 2 10 1 1 7 2 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 17 25 -1 10 26 -1 18 27 -1 4 28 2 5 29 1 6 30 1 15 31 -2 19 32 -1 20 33 2 21 34 -1', '34 38 C:128 13.13 -10.88 C:164 13.13 -9.46 C:121 11.92 -8.76 C:179 10.71 -9.46 C:148 10.71 -10.88 C:118 11.92 -11.59 C:133 14.36 -11.59 C:121 15.59 -10.88 C:164 15.59 -9.46 C:43 14.36 -8.76 C:49 16.80 -8.76 C:40 16.80 -7.35 C:31 15.59 -6.66 C:33 14.36 -7.35 C:72 18.03 -9.46 C:37 19.24 -8.76 C:44 19.24 -7.35 C:46 18.03 -6.66 C:79 20.47 -6.66 C:214 20.47 -5.23 C:41 19.24 -4.53 C:32 18.03 -5.23 C:24 16.85 -10.18 C:24 16.80 -5.94 C:26 19.24 -5.94 C:41 14.36 -10.18 H 18.03 -7.77 O 9.52 -8.77 O 9.49 -11.58 C:10 11.91 -12.99 O 18.05 -10.87 O 21.66 -7.36 O 21.66 -4.51 C:15 19.27 -3.13 1 2 1 2 3 2 3 4 1 4 5 1 5 6 2 6 1 1 7 8 1 8 9 2 9 10 1 2 10 1 1 7 2 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 17 25 -1 10 26 -1 18 27 -1 4 28 2 5 29 1 6 30 1 15 31 -2 19 32 -1 20 33 2 21 34 -1', 'C28H36O5', 452.305, 'P', 'Enc-615', 517, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3191, '28,29-Dihydroxyfriedelin', '28,29-Dihydroxy-3-oxo-D:A-friedooleanane', 'Terpenoids', 'Triterpenoids', 'Friedelanes', '[H][C@@:10]12[c:1][CH2:2][C:3](=O)[C@H:4]([CH3:23])[C@@:5]1([CH3:24])[CH2:6][CH2:7][C@@:8]4([H])[C@@:9]2([CH3:25])[CH2:11][CH2:12][C@@:13]5([CH3:27])[C@:18]3([H])[CH2:19][C@:20]([CH3:30])([CH2:29]O)[CH2:21][CH2:22][C@:17]3([CH2:28]O)[CH2:16][CH2:15][C@:14]45[CH3:26]', '[H][C@@]12cCC(=O)[C@H](C)[C@@]1(C)CC[C@@]4([H])[C@@]2(C)CC[C@@]5(C)[C@]3([H])C[C@](C)(CO)CC[C@]3(CO)CC[C@]45C', '[H][C@@:59]12[c:22][CH2:42][C:212](=O)[C@H:58]([CH3:7])[C@@:42]1([CH3:15])[CH2:41][CH2:18][C@@:53]4([H])[C@@:38]2([CH3:18])[CH2:36][CH2:31][C@@:40]5([CH3:21])[C@:39]3([H])[CH2:30][C@:34]([CH3:27])([CH2:74]O)[CH2:29][CH2:33][C@:37]3([CH2:67]O)[CH2:33][CH2:29][C@:38]45[CH3:20]', '36 40 C:5 13.20 -10.80 C:10 13.20 -9.37 C:1 11.97 -8.66 C:2 10.74 -9.37 C:3 10.74 -10.80 C:4 11.97 -11.52 C:6 14.45 -11.52 C:7 15.70 -10.80 C:8 15.70 -9.37 C:9 14.45 -8.66 C:14 16.93 -8.66 C:13 16.93 -7.23 C:12 15.70 -6.52 C:11 14.45 -7.23 C:15 18.17 -9.37 C:16 19.40 -8.66 C:17 19.40 -7.23 C:18 18.17 -6.52 C:22 20.64 -6.52 C:21 20.64 -5.08 C:20 19.40 -4.37 C:19 18.17 -5.08 C:26 16.98 -10.09 C:27 16.93 -5.80 C:30 18.52 -3.22 C:29 20.21 -3.17 C:23 11.97 -12.95 C:24 13.20 -12.24 C:25 14.45 -10.09 H 18.17 -7.66 H 15.70 -8.34 H 13.20 -8.34 O 9.54 -11.51 O 21.60 -3.27 C:28 20.61 -7.93 O 20.61 -9.33 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 6 27 -1 1 28 -1 10 29 -1 18 30 -1 9 31 -2 2 32 -2 5 33 2 26 34 1 17 35 -1 35 36 1', '36 40 C 13.20 -10.80 C 13.20 -9.37 C 11.97 -8.66 C 10.74 -9.37 C 10.74 -10.80 C 11.97 -11.52 C 14.45 -11.52 C 15.70 -10.80 C 15.70 -9.37 C 14.45 -8.66 C 16.93 -8.66 C 16.93 -7.23 C 15.70 -6.52 C 14.45 -7.23 C 18.17 -9.37 C 19.40 -8.66 C 19.40 -7.23 C 18.17 -6.52 C 20.64 -6.52 C 20.64 -5.08 C 19.40 -4.37 C 18.17 -5.08 C 16.98 -10.09 C 16.93 -5.80 C 18.52 -3.22 C 20.21 -3.17 C 11.97 -12.95 C 13.20 -12.24 C 14.45 -10.09 H 18.17 -7.66 H 15.70 -8.34 H 13.20 -8.34 O 9.54 -11.51 O 21.60 -3.27 C 20.61 -7.93 O 20.61 -9.33 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 6 27 -1 1 28 -1 10 29 -1 18 30 -1 9 31 -2 2 32 -2 5 33 2 26 34 1 17 35 -1 35 36 1', '36 40 C:42 13.20 -10.80 C:59 13.20 -9.37 C:22 11.97 -8.66 C:42 10.74 -9.37 C:212 10.74 -10.80 C:58 11.97 -11.52 C:41 14.45 -11.52 C:18 15.70 -10.80 C:53 15.70 -9.37 C:38 14.45 -8.66 C:38 16.93 -8.66 C:40 16.93 -7.23 C:31 15.70 -6.52 C:36 14.45 -7.23 C:29 18.17 -9.37 C:33 19.40 -8.66 C:37 19.40 -7.23 C:39 18.17 -6.52 C:33 20.64 -6.52 C:29 20.64 -5.08 C:34 19.40 -4.37 C:30 18.17 -5.08 C:20 16.98 -10.09 C:21 16.93 -5.80 C:27 18.52 -3.22 C:74 20.21 -3.17 C:7 11.97 -12.95 C:15 13.20 -12.24 C:18 14.45 -10.09 H 18.17 -7.66 H 15.70 -8.34 H 13.20 -8.34 O 9.54 -11.51 O 21.60 -3.27 C:67 20.61 -7.93 O 20.61 -9.33 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 6 27 -1 1 28 -1 10 29 -1 18 30 -1 9 31 -2 2 32 -2 5 33 2 26 34 1 17 35 -1 35 36 1', 'C30H50O3', 458.343, 'P', 'Enc-638', 1668, '', '', '3', 1, NULL, NULL),
(3192, '21a,27-Dihydroxy-3-oxofriedelane', '21a,27-Dihydroxy-3-oxo-D:A-friedooleanane', 'Terpenoids', 'Triterpenoids', 'Friedelanes', '[H][C@@:10]12[CH2:1][CH2:2][C:3](=O)[C@H:4]([CH3:23])[C@@:5]1([CH3:24])[CH2:6][CH2:7][C@@:8]4([H])[C@@:9]2([CH3:25])[CH2:11][CH2:12][C@@:13]5([CH2:27]O)[C@:18]3([H])[CH2:19][C@@:20]([CH3:29])([CH3:30])[C@H:21](O)[CH2:22][C@:17]3([CH3:28])[CH2:16][CH2:15][C@:14]45[CH3:26]', '[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]4([H])[C@@]2(C)CC[C@@]5(CO)[C@]3([H])C[C@@](C)(C)[C@H](O)C[C@]3(C)CC[C@]45C', '[H][C@@:60]12[CH2:22][CH2:41][C:213](=O)[C@H:58]([CH3:7])[C@@:42]1([CH3:14])[CH2:42][CH2:21][C@@:51]4([H])[C@@:38]2([CH3:18])[CH2:35][CH2:23][C@@:40]5([CH2:63]O)[C@:45]3([H])[CH2:36][C@@:35]([CH3:25])([CH3:32])[C@H:74](O)[CH2:47][C@:33]3([CH3:33])[CH2:36][CH2:30][C@:43]45[CH3:20]', '36 40 H 13.10 -11.42 H 15.60 -11.42 H 18.06 -10.74 C:23 11.86 -16.04 C:29 20.09 -6.25 C:30 18.41 -6.30 C:28 19.28 -8.91 C:24 13.10 -15.33 C:25 14.35 -13.17 C:26 16.88 -13.17 O 9.43 -14.59 O 15.82 -7.91 O 21.72 -7.45 C:27 16.83 -8.88 C:2 10.63 -12.45 C:1 11.86 -11.74 C:16 19.28 -11.74 C:7 15.60 -13.88 C:6 14.35 -14.60 C:15 18.06 -12.45 C:11 14.35 -10.31 C:12 15.60 -9.60 C:22 20.52 -9.60 C:19 18.06 -8.16 C:3 10.63 -13.88 C:4 11.86 -14.60 C:21 20.52 -8.16 C:20 19.28 -7.45 C:17 19.28 -10.31 C:10 13.10 -12.45 C:8 15.60 -12.45 C:18 18.06 -9.60 C:5 13.10 -13.88 C:9 14.35 -11.74 C:14 16.83 -11.74 C:13 16.83 -10.31 30 1 -2 31 2 -2 32 3 -1 26 4 -1 28 5 -2 28 6 -1 29 7 -1 33 8 -1 34 9 -1 35 10 -1 11 25 2 12 14 1 27 13 -2 36 14 -2 15 16 1 15 25 1 16 30 1 17 20 1 17 29 1 18 19 1 18 31 1 19 33 1 20 35 1 21 22 1 21 34 1 22 36 1 23 27 1 23 29 1 24 28 1 24 32 1 25 26 1 26 33 1 27 28 1 29 32 1 30 33 1 30 34 1 31 34 1 31 35 1 32 36 1 35 36 1', '36 40 H 13.10 -11.42 H 15.60 -11.42 H 18.06 -10.74 C 11.86 -16.04 C 20.09 -6.25 C 18.41 -6.30 C 19.28 -8.91 C 13.10 -15.33 C 14.35 -13.17 C 16.88 -13.17 O 9.43 -14.59 O 15.82 -7.91 O 21.72 -7.45 C 16.83 -8.88 C 10.63 -12.45 C 11.86 -11.74 C 19.28 -11.74 C 15.60 -13.88 C 14.35 -14.60 C 18.06 -12.45 C 14.35 -10.31 C 15.60 -9.60 C 20.52 -9.60 C 18.06 -8.16 C 10.63 -13.88 C 11.86 -14.60 C 20.52 -8.16 C 19.28 -7.45 C 19.28 -10.31 C 13.10 -12.45 C 15.60 -12.45 C 18.06 -9.60 C 13.10 -13.88 C 14.35 -11.74 C 16.83 -11.74 C 16.83 -10.31 30 1 -2 31 2 -2 32 3 -1 26 4 -1 28 5 -2 28 6 -1 29 7 -1 33 8 -1 34 9 -1 35 10 -1 11 25 2 12 14 1 27 13 -2 36 14 -2 15 16 1 15 25 1 16 30 1 17 20 1 17 29 1 18 19 1 18 31 1 19 33 1 20 35 1 21 22 1 21 34 1 22 36 1 23 27 1 23 29 1 24 28 1 24 32 1 25 26 1 26 33 1 27 28 1 29 32 1 30 33 1 30 34 1 31 34 1 31 35 1 32 36 1 35 36 1', '36 40 H 13.10 -11.42 H 15.60 -11.42 H 18.06 -10.74 C:7 11.86 -16.04 C:25 20.09 -6.25 C:32 18.41 -6.30 C:33 19.28 -8.91 C:14 13.10 -15.33 C:18 14.35 -13.17 C:20 16.88 -13.17 O 9.43 -14.59 O 15.82 -7.91 O 21.72 -7.45 C:63 16.83 -8.88 C:41 10.63 -12.45 C:22 11.86 -11.74 C:36 19.28 -11.74 C:21 15.60 -13.88 C:42 14.35 -14.60 C:30 18.06 -12.45 C:35 14.35 -10.31 C:23 15.60 -9.60 C:47 20.52 -9.60 C:36 18.06 -8.16 C:213 10.63 -13.88 C:58 11.86 -14.60 C:74 20.52 -8.16 C:35 19.28 -7.45 C:33 19.28 -10.31 C:60 13.10 -12.45 C:51 15.60 -12.45 C:45 18.06 -9.60 C:42 13.10 -13.88 C:38 14.35 -11.74 C:43 16.83 -11.74 C:40 16.83 -10.31 30 1 -2 31 2 -2 32 3 -1 26 4 -1 28 5 -2 28 6 -1 29 7 -1 33 8 -1 34 9 -1 35 10 -1 11 25 2 12 14 1 27 13 -2 36 14 -2 15 16 1 15 25 1 16 30 1 17 20 1 17 29 1 18 19 1 18 31 1 19 33 1 20 35 1 21 22 1 21 34 1 22 36 1 23 27 1 23 29 1 24 28 1 24 32 1 25 26 1 26 33 1 27 28 1 29 32 1 30 33 1 30 34 1 31 34 1 31 35 1 32 36 1 35 36 1', 'C30H50O3', 458.343, 'C', 'Enc-639', 1209, '', '', '3', 1, NULL, NULL),
(3193, 'Netzahualcoyene', '3-Hydroxy-15-methyl-2-oxo-D:A-friedo-24,26-dinorolean-1(10):3:5:7:14-pentaen-29-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]15[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][C:15]([CH3:15001])=[C:14]4[C:8]3=[CH:7][CH:6]=[c:5]2[c:4]([CH3:23])[c:3](O)[c:2](=O)[cH:1][c:10]2[C@:9]3([CH3:25])[CH2:11][CH2:12][C@:13]45[CH3:27]', '[H][C@@]15C[C@](C)(C(=O)OC)CC[C@]1(C)CC(C)=C4C3=CC=c2c(C)c(O)c(=O)cc2[C@]3(C)CC[C@]45C', '[H][C@@:44]15[CH2:30][C@:34]([CH3:32])([C:179](=O)O[CH3:52])[CH2:36][CH2:38][C@:43]1([CH3:20])[CH2:38][C:128]([CH3:24])=[C:135]4[C:159]3=[CH:120][CH:135]=[c:146]2[c:128]([CH3:11])[c:117](O)[c:178](=O)[cH:122][c:160]2[C@:43]3([CH3:30])[CH2:34][CH2:36][C@:45]45[CH3:22]', '35 39 H 17.76 -8.29 C:29001 21.93 -2.81 C:15001 17.77 -11.37 C:23 11.65 -13.52 C:30 18.11 -3.91 C:28 18.98 -6.46 C:25 14.10 -10.70 C:27 16.54 -6.46 O 19.21 -2.60 O 9.25 -9.29 O 9.25 -12.10 C:7 15.32 -11.40 C:6 14.10 -12.11 C:1 11.65 -9.28 C:21 20.20 -5.75 C:22 20.20 -7.17 C:11 14.10 -7.87 C:12 15.32 -7.17 C:16 18.98 -9.28 C:19 17.76 -5.75 O 21.15 -3.96 C:15 17.76 -9.98 C:29 19.78 -3.86 C:8 15.32 -9.98 C:14 16.54 -9.28 C:4 11.65 -12.11 C:3 10.43 -11.40 C:10 12.86 -9.98 C:2 10.43 -9.98 C:5 12.86 -11.40 C:20 18.98 -5.04 C:17 18.98 -7.87 C:9 14.10 -9.28 C:13 16.54 -7.87 C:18 17.76 -7.17 35 1 -1 2 21 1 3 22 1 4 26 1 31 5 -1 32 6 -1 33 7 -1 34 8 -2 9 23 2 10 29 2 11 27 1 12 13 1 12 24 2 13 30 2 14 28 2 14 29 1 15 16 1 15 31 1 16 32 1 17 18 1 17 33 1 18 34 1 19 22 1 19 32 1 20 31 1 20 35 1 21 23 1 22 25 2 31 23 -2 24 25 1 24 33 1 25 34 1 26 27 2 26 30 1 27 29 1 28 30 1 28 33 1 32 35 1 34 35 1', '35 39 H 17.76 -8.29 C 21.93 -2.81 C 17.77 -11.37 C 11.65 -13.52 C 18.11 -3.91 C 18.98 -6.46 C 14.10 -10.70 C 16.54 -6.46 O 19.21 -2.60 O 9.25 -9.29 O 9.25 -12.10 C 15.32 -11.40 C 14.10 -12.11 C 11.65 -9.28 C 20.20 -5.75 C 20.20 -7.17 C 14.10 -7.87 C 15.32 -7.17 C 18.98 -9.28 C 17.76 -5.75 O 21.15 -3.96 C 17.76 -9.98 C 19.78 -3.86 C 15.32 -9.98 C 16.54 -9.28 C 11.65 -12.11 C 10.43 -11.40 C 12.86 -9.98 C 10.43 -9.98 C 12.86 -11.40 C 18.98 -5.04 C 18.98 -7.87 C 14.10 -9.28 C 16.54 -7.87 C 17.76 -7.17 35 1 -1 2 21 1 3 22 1 4 26 1 31 5 -1 32 6 -1 33 7 -1 34 8 -2 9 23 2 10 29 2 11 27 1 12 13 1 12 24 2 13 30 2 14 28 2 14 29 1 15 16 1 15 31 1 16 32 1 17 18 1 17 33 1 18 34 1 19 22 1 19 32 1 20 31 1 20 35 1 21 23 1 22 25 2 31 23 -2 24 25 1 24 33 1 25 34 1 26 27 2 26 30 1 27 29 1 28 30 1 28 33 1 32 35 1 34 35 1', '35 39 H 17.76 -8.29 C:52 21.93 -2.81 C:24 17.77 -11.37 C:11 11.65 -13.52 C:32 18.11 -3.91 C:20 18.98 -6.46 C:30 14.10 -10.70 C:22 16.54 -6.46 O 19.21 -2.60 O 9.25 -9.29 O 9.25 -12.10 C:120 15.32 -11.40 C:135 14.10 -12.11 C:122 11.65 -9.28 C:36 20.20 -5.75 C:38 20.20 -7.17 C:34 14.10 -7.87 C:36 15.32 -7.17 C:38 18.98 -9.28 C:30 17.76 -5.75 O 21.15 -3.96 C:128 17.76 -9.98 C:179 19.78 -3.86 C:159 15.32 -9.98 C:135 16.54 -9.28 C:128 11.65 -12.11 C:117 10.43 -11.40 C:160 12.86 -9.98 C:178 10.43 -9.98 C:146 12.86 -11.40 C:34 18.98 -5.04 C:43 18.98 -7.87 C:43 14.10 -9.28 C:45 16.54 -7.87 C:44 17.76 -7.17 35 1 -1 2 21 1 3 22 1 4 26 1 31 5 -1 32 6 -1 33 7 -1 34 8 -2 9 23 2 10 29 2 11 27 1 12 13 1 12 24 2 13 30 2 14 28 2 14 29 1 15 16 1 15 31 1 16 32 1 17 18 1 17 33 1 18 34 1 19 22 1 19 32 1 20 31 1 20 35 1 21 23 1 22 25 2 31 23 -2 24 25 1 24 33 1 25 34 1 26 27 2 26 30 1 27 29 1 28 30 1 28 33 1 32 35 1 34 35 1', 'C30H38O4', 462.327, 'C', 'Enc-648', 742, '', '', '3', 1, NULL, NULL),
(3194, '23-Nor-6-oxopristimerol dimethyl ether', '2,3-Dimethoxy-6-oxo-D:A-friedo-23,24-dinorolean-1:3:5(10):7-tetraen-29-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]15[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]4([CH3:26])[C:8]3=[CH:7][C:6](=O)[c:5]2[cH:4][c:3](O[CH3:3001])[c:2](O[CH3:2001])[cH:1][c:10]2[C@:9]3([CH3:25])[CH2:11][CH2:12][C@:13]45[CH3:27]', '[H][C@@]15C[C@](C)(C(=O)OC)CC[C@]1(C)CC[C@]4(C)C3=CC(=O)c2cc(OC)c(OC)cc2[C@]3(C)CC[C@]45C', '[H][C@@:44]15[CH2:31][C@:40]([CH3:33])([C:179](=O)O[CH3:52])[CH2:30][CH2:35][C@:31]1([CH3:32])[CH2:36][CH2:29][C@:45]4([CH3:21])[C:175]3=[CH:124][C:185](=O)[c:124]2[cH:107][c:150](O[CH3:56])[c:148](O[CH3:56])[cH:107][c:153]2[C@:41]3([CH3:37])[CH2:34][CH2:30][C@:40]45[CH3:18]', '37 41 C:5 13.43 -11.40 C:10 13.43 -9.99 C:1 12.21 -9.29 C:2 11.00 -9.99 C:3 11.00 -11.40 C:4 12.21 -12.11 C:6 14.67 -12.11 C:7 15.90 -11.40 C:8 15.90 -9.99 C:9 14.67 -9.29 C:14 17.11 -9.29 C:13 17.11 -7.87 C:12 15.90 -7.17 C:11 14.67 -7.87 C:15 18.34 -9.99 C:16 19.56 -9.29 C:17 19.56 -7.87 C:18 18.34 -7.17 C:22 20.78 -7.17 C:21 20.78 -5.75 C:20 19.56 -5.05 C:19 18.34 -5.75 C:26 17.16 -10.70 C:27 17.11 -6.46 C:30 18.69 -3.91 C:29 20.36 -3.86 C:28 19.56 -6.46 C:25 14.67 -10.70 H 18.34 -8.30 O 9.81 -9.30 O 9.81 -12.10 C:3001 8.61 -11.42 C:2001 8.61 -9.98 O 14.67 -13.49 O 21.74 -3.96 C:29001 22.52 -2.81 O 19.78 -2.61 1 2 2 2 3 1 3 4 2 4 5 1 5 6 2 6 1 1 7 8 1 8 9 2 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 10 28 -1 18 29 -1 4 30 1 5 31 1 31 32 1 30 33 1 7 34 2 26 35 1 35 36 1 26 37 2', '37 41 C 13.43 -11.40 C 13.43 -9.99 C 12.21 -9.29 C 11.00 -9.99 C 11.00 -11.40 C 12.21 -12.11 C 14.67 -12.11 C 15.90 -11.40 C 15.90 -9.99 C 14.67 -9.29 C 17.11 -9.29 C 17.11 -7.87 C 15.90 -7.17 C 14.67 -7.87 C 18.34 -9.99 C 19.56 -9.29 C 19.56 -7.87 C 18.34 -7.17 C 20.78 -7.17 C 20.78 -5.75 C 19.56 -5.05 C 18.34 -5.75 C 17.16 -10.70 C 17.11 -6.46 C 18.69 -3.91 C 20.36 -3.86 C 19.56 -6.46 C 14.67 -10.70 H 18.34 -8.30 O 9.81 -9.30 O 9.81 -12.10 C 8.61 -11.42 C 8.61 -9.98 O 14.67 -13.49 O 21.74 -3.96 C 22.52 -2.81 O 19.78 -2.61 1 2 2 2 3 1 3 4 2 4 5 1 5 6 2 6 1 1 7 8 1 8 9 2 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 10 28 -1 18 29 -1 4 30 1 5 31 1 31 32 1 30 33 1 7 34 2 26 35 1 35 36 1 26 37 2', '37 41 C:124 13.43 -11.40 C:153 13.43 -9.99 C:107 12.21 -9.29 C:148 11.00 -9.99 C:150 11.00 -11.40 C:107 12.21 -12.11 C:185 14.67 -12.11 C:124 15.90 -11.40 C:175 15.90 -9.99 C:41 14.67 -9.29 C:45 17.11 -9.29 C:40 17.11 -7.87 C:30 15.90 -7.17 C:34 14.67 -7.87 C:29 18.34 -9.99 C:36 19.56 -9.29 C:31 19.56 -7.87 C:44 18.34 -7.17 C:35 20.78 -7.17 C:30 20.78 -5.75 C:40 19.56 -5.05 C:31 18.34 -5.75 C:21 17.16 -10.70 C:18 17.11 -6.46 C:33 18.69 -3.91 C:179 20.36 -3.86 C:32 19.56 -6.46 C:37 14.67 -10.70 H 18.34 -8.30 O 9.81 -9.30 O 9.81 -12.10 C:56 8.61 -11.42 C:56 8.61 -9.98 O 14.67 -13.49 O 21.74 -3.96 C:52 22.52 -2.81 O 19.78 -2.61 1 2 2 2 3 1 3 4 2 4 5 1 5 6 2 6 1 1 7 8 1 8 9 2 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 10 28 -1 18 29 -1 4 30 1 5 31 1 31 32 1 30 33 1 7 34 2 26 35 1 35 36 1 26 37 2', 'C31H42O5', 494.337, 'C', 'Enc-651', 680, '', '', '3', 1, NULL, NULL),
(3195, 'Orthosphenic acid methyl ester', '2a,3a-Dihydroxy-3b,24-epoxy-D:A-friedooleanan-29-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Friedelanes', '[H][C@:8]35[CH2:7][CH2:6][C@:5]12[CH2:24]O[C@:3](O)([C@@H:4]1[CH3:23])[C@H:2](O)[CH2:1][C@@:10]2([H])[C@:9]3([CH3:25])[CH2:11][CH2:12][C@@:13]6([CH3:27])[C@:18]4([H])[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][CH2:22][C@:17]4([CH3:28])[CH2:16][CH2:15][C@:14]56[CH3:26]', '[H][C@]35CC[C@]12CO[C@](O)([C@@H]1C)[C@H](O)C[C@@]2([H])[C@]3(C)CC[C@@]6(C)[C@]4([H])C[C@](C)(C(=O)OC)CC[C@]4(C)CC[C@]56C', '[H][C@:50]35[CH2:19][CH2:34][C@:47]12[CH2:72]O[C@:107](O)([C@@H:46]1[CH3:7])[C@H:73](O)[CH2:27][C@@:53]2([H])[C@:37]3([CH3:18])[CH2:43][CH2:31][C@@:39]6([CH3:163])[C@:45]4([H])[CH2:29][C@:41]([CH3:32])([C:179](=O)O[CH3:52])[CH2:29][CH2:36][C@:30]4([CH3:32])[CH2:36][CH2:30][C@:39]56[CH3:17]', '39 44 C:5 12.86 -11.40 C:10 12.86 -10.00 C:1 11.65 -9.30 C:2 10.44 -10.00 C:3 10.44 -11.40 C:4 11.65 -12.11 C:6 14.09 -12.11 C:7 15.31 -11.40 C:8 15.31 -10.00 C:9 14.09 -9.30 C:14 16.51 -9.30 C:13 16.51 -7.89 C:12 15.31 -7.19 C:11 14.09 -7.89 C:15 17.73 -10.00 C:16 18.94 -9.30 C:17 18.94 -7.89 C:18 17.73 -7.19 C:22 20.16 -7.19 C:21 20.16 -5.78 C:20 18.94 -5.08 C:19 17.73 -5.78 C:26 16.56 -10.70 C:27 16.51 -6.49 C:30 18.08 -3.95 C:29 19.74 -3.90 C:28 18.94 -6.49 C:23 11.65 -13.51 C:24 12.86 -12.82 C:25 14.09 -10.70 H 17.73 -8.31 H 15.31 -8.98 H 12.86 -8.98 O 9.26 -9.31 O 9.26 -12.10 O 10.44 -12.78 O 21.11 -4.00 C:29001 21.88 -2.86 O 19.17 -2.65 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 6 28 -1 1 29 -1 10 30 -1 18 31 -1 9 32 -2 2 33 -2 4 34 -2 5 35 -2 5 36 -1 36 29 1 26 37 1 37 38 1 26 39 2', '39 44 C 12.86 -11.40 C 12.86 -10.00 C 11.65 -9.30 C 10.44 -10.00 C 10.44 -11.40 C 11.65 -12.11 C 14.09 -12.11 C 15.31 -11.40 C 15.31 -10.00 C 14.09 -9.30 C 16.51 -9.30 C 16.51 -7.89 C 15.31 -7.19 C 14.09 -7.89 C 17.73 -10.00 C 18.94 -9.30 C 18.94 -7.89 C 17.73 -7.19 C 20.16 -7.19 C 20.16 -5.78 C 18.94 -5.08 C 17.73 -5.78 C 16.56 -10.70 C 16.51 -6.49 C 18.08 -3.95 C 19.74 -3.90 C 18.94 -6.49 C 11.65 -13.51 C 12.86 -12.82 C 14.09 -10.70 H 17.73 -8.31 H 15.31 -8.98 H 12.86 -8.98 O 9.26 -9.31 O 9.26 -12.10 O 10.44 -12.78 O 21.11 -4.00 C 21.88 -2.86 O 19.17 -2.65 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 6 28 -1 1 29 -1 10 30 -1 18 31 -1 9 32 -2 2 33 -2 4 34 -2 5 35 -2 5 36 -1 36 29 1 26 37 1 37 38 1 26 39 2', '39 44 C:47 12.86 -11.40 C:53 12.86 -10.00 C:27 11.65 -9.30 C:73 10.44 -10.00 C:107 10.44 -11.40 C:46 11.65 -12.11 C:34 14.09 -12.11 C:19 15.31 -11.40 C:50 15.31 -10.00 C:37 14.09 -9.30 C:39 16.51 -9.30 C:39 16.51 -7.89 C:31 15.31 -7.19 C:43 14.09 -7.89 C:30 17.73 -10.00 C:36 18.94 -9.30 C:30 18.94 -7.89 C:45 17.73 -7.19 C:36 20.16 -7.19 C:29 20.16 -5.78 C:41 18.94 -5.08 C:29 17.73 -5.78 C:17 16.56 -10.70 C:163 16.51 -6.49 C:32 18.08 -3.95 C:179 19.74 -3.90 C:32 18.94 -6.49 C:7 11.65 -13.51 C:72 12.86 -12.82 C:18 14.09 -10.70 H 17.73 -8.31 H 15.31 -8.98 H 12.86 -8.98 O 9.26 -9.31 O 9.26 -12.10 O 10.44 -12.78 O 21.11 -4.00 C:52 21.88 -2.86 O 19.17 -2.65 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 6 28 -1 1 29 -1 10 30 -1 18 31 -1 9 32 -2 2 33 -2 4 34 -2 5 35 -2 5 36 -1 36 29 1 26 37 1 37 38 1 26 39 2', 'C31H50O5', 502.353, 'C', 'Enc-668b', 742, '', '', '3', 1, NULL, NULL),
(3196, '6b-Hydroxyorthosphenic acid methyl ester', '3b,24-Epoxy-2a,3a,6b-trihydroxy-D:A-friedooleanan-29-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Friedelanes', '[H][C@@:18]15[CH2:19][C@:20]([CH3:30])([C:29](=O)O)[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]6([CH3:26])[C@@:8]4([H])[CH2:7][C@@H:6](O)[C@:5]23[CH2:24]O[C@:3](O)([C@@H:4]2[CH3:23])[C@H:2](O)[CH2:1][C@@:10]3([H])[C@:9]4([CH3:25])[CH2:11][CH2:12][C@@:13]56[CH3:27]', '[H][C@@]15C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@]6(C)[C@@]4([H])C[C@@H](O)[C@]23CO[C@](O)([C@@H]2C)[C@H](O)C[C@@]3([H])[C@]4(C)CC[C@@]56C', '[H][C@@:45]15[CH2:29][C@:41]([CH3:32])([C:179](=O)O)[CH2:29][CH2:37][C@:30]1([CH3:32])[CH2:36][CH2:30][C@:39]6([CH3:17])[C@@:47]4([H])[CH2:27][C@@H:73](O)[C@:53]23[CH2:65]O[C@:107](O)([C@@H:46]2[CH3:10])[C@H:73](O)[CH2:27][C@@:53]3([H])[C@:37]4([CH3:18])[CH2:34][CH2:31][C@@:39]56[CH3:16]', '39 44 C:5 13.25 -11.40 C:10 13.25 -10.00 C:1 12.04 -9.30 C:2 10.83 -10.00 C:3 10.83 -11.40 C:4 12.04 -12.11 C:6 14.48 -12.11 C:7 15.70 -11.40 C:8 15.70 -10.00 C:9 14.48 -9.30 C:14 16.91 -9.30 C:13 16.91 -7.89 C:12 15.70 -7.19 C:11 14.48 -7.89 C:15 18.13 -10.00 C:16 19.34 -9.30 C:17 19.34 -7.89 C:18 18.13 -7.19 C:22 20.56 -7.19 C:21 20.56 -5.78 C:20 19.34 -5.08 C:19 18.13 -5.78 C:26 16.96 -10.70 C:27 16.91 -6.49 C:30 18.47 -3.95 C:29 20.13 -3.90 C:28 19.34 -6.49 C:23 12.04 -13.52 C:24 13.25 -12.82 C:25 14.48 -10.70 H 18.13 -8.31 H 15.70 -8.98 H 13.25 -8.98 O 9.65 -9.31 O 9.65 -12.10 O 14.48 -13.49 O 10.83 -12.78 O 21.50 -4.00 O 19.56 -2.65 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 6 28 -1 1 29 -1 10 30 -1 18 31 -1 9 32 -2 2 33 -2 4 34 -2 5 35 -2 7 36 -1 5 37 -1 37 29 1 26 38 1 26 39 2', '39 44 C 13.25 -11.40 C 13.25 -10.00 C 12.04 -9.30 C 10.83 -10.00 C 10.83 -11.40 C 12.04 -12.11 C 14.48 -12.11 C 15.70 -11.40 C 15.70 -10.00 C 14.48 -9.30 C 16.91 -9.30 C 16.91 -7.89 C 15.70 -7.19 C 14.48 -7.89 C 18.13 -10.00 C 19.34 -9.30 C 19.34 -7.89 C 18.13 -7.19 C 20.56 -7.19 C 20.56 -5.78 C 19.34 -5.08 C 18.13 -5.78 C 16.96 -10.70 C 16.91 -6.49 C 18.47 -3.95 C 20.13 -3.90 C 19.34 -6.49 C 12.04 -13.52 C 13.25 -12.82 C 14.48 -10.70 H 18.13 -8.31 H 15.70 -8.98 H 13.25 -8.98 O 9.65 -9.31 O 9.65 -12.10 O 14.48 -13.49 O 10.83 -12.78 O 21.50 -4.00 O 19.56 -2.65 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 6 28 -1 1 29 -1 10 30 -1 18 31 -1 9 32 -2 2 33 -2 4 34 -2 5 35 -2 7 36 -1 5 37 -1 37 29 1 26 38 1 26 39 2', '39 44 C:53 13.25 -11.40 C:53 13.25 -10.00 C:27 12.04 -9.30 C:73 10.83 -10.00 C:107 10.83 -11.40 C:46 12.04 -12.11 C:73 14.48 -12.11 C:27 15.70 -11.40 C:47 15.70 -10.00 C:37 14.48 -9.30 C:39 16.91 -9.30 C:39 16.91 -7.89 C:31 15.70 -7.19 C:34 14.48 -7.89 C:30 18.13 -10.00 C:36 19.34 -9.30 C:30 19.34 -7.89 C:45 18.13 -7.19 C:37 20.56 -7.19 C:29 20.56 -5.78 C:41 19.34 -5.08 C:29 18.13 -5.78 C:17 16.96 -10.70 C:16 16.91 -6.49 C:32 18.47 -3.95 C:179 20.13 -3.90 C:32 19.34 -6.49 C:10 12.04 -13.52 C:65 13.25 -12.82 C:18 14.48 -10.70 H 18.13 -8.31 H 15.70 -8.98 H 13.25 -8.98 O 9.65 -9.31 O 9.65 -12.10 O 14.48 -13.49 O 10.83 -12.78 O 21.50 -4.00 O 19.56 -2.65 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 11 23 -1 12 24 -2 21 25 -1 21 26 -2 17 27 -1 6 28 -1 1 29 -1 10 30 -1 18 31 -1 9 32 -2 2 33 -2 4 34 -2 5 35 -2 7 36 -1 5 37 -1 37 29 1 26 38 1 26 39 2', 'C30H48O6', 504.341, 'C', 'Enc-677', 742, '', '', '3', 1, NULL, NULL),
(3197, 'Netzahualcoyol dimethyl ester', '3,21b-Dihydroxy-15-methyl-2-oxo-D:A-friedo-24,26-dinorolean-1(1O)3:5:7:14-pentaen-28,29-dioic acid dimethyl ester', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]15[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][C:15]([CH3:15001])=[C:14]4[C:8]3=[CH:7][CH:6]=[c:5]2[c:4]([CH3:23])[c:3](O)[c:2](=O)[cH:1][c:10]2[C@:9]3([CH3:25])[CH2:11][CH2:12][C@:13]45[CH3:27]', '[H][C@@]15C[C@](C)(C(=O)OC)CC[C@]1(C(=O)OC)CC(C)=C4C3=CC=c2c(C)c(O)c(=O)cc2[C@]3(C)CC[C@]45C', '[H][C@@:49]15[CH2:39][C@:49]([CH3:22])([C:175](=O)O[CH3:52])[CH2:77][CH2:30][C@:54]1([C:174](=O)O[CH3:52])[CH2:37][C:112]([CH3:24])=[C:135]4[C:160]3=[CH:120][CH:135]=[c:146]2[c:128]([CH3:11])[c:117](O)[c:178](=O)[cH:122][c:160]2[C@:41]3([CH3:29])[CH2:36][CH2:36][C@:45]45[CH3:23]', '38 42 C:5 12.50 -11.42 C:10 12.50 -10.01 C:1 11.28 -9.30 C:2 10.06 -10.01 C:3 10.06 -11.42 C:4 11.28 -12.13 C:6 13.73 -12.13 C:7 14.96 -11.42 C:8 14.96 -10.01 C:9 13.73 -9.30 C:14 16.18 -9.30 C:13 16.18 -7.88 C:12 14.96 -7.18 C:11 13.73 -7.88 C:15 17.41 -10.01 C:16 18.62 -9.30 C:17 18.62 -7.88 C:18 17.41 -7.18 C:22 19.85 -7.18 C:21 19.85 -5.75 C:20 18.62 -5.05 C:19 17.41 -5.75 C:27 16.18 -6.47 C:30 17.75 -3.91 C:29 19.42 -3.86 C:23 11.28 -13.55 C:25 13.73 -10.72 H 17.41 -8.31 O 8.88 -9.31 O 8.88 -12.12 C:15001 17.41 -11.39 O 20.80 -3.96 C:29001 21.59 -2.82 O 18.85 -2.61 C:28 19.82 -8.57 O 21.02 -7.88 C:28001 22.22 -8.57 O 19.82 -9.97 1 2 1 2 3 2 3 4 1 4 5 1 5 6 2 6 1 1 7 8 1 8 9 2 9 10 1 2 10 1 1 7 2 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 2 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 12 23 -2 21 24 -1 21 25 -2 6 26 1 10 27 -1 18 28 -1 4 29 2 5 30 1 15 31 1 25 32 1 32 33 1 25 34 2 17 35 -1 35 36 1 36 37 1 35 38 2', '38 42 C 12.50 -11.42 C 12.50 -10.01 C 11.28 -9.30 C 10.06 -10.01 C 10.06 -11.42 C 11.28 -12.13 C 13.73 -12.13 C 14.96 -11.42 C 14.96 -10.01 C 13.73 -9.30 C 16.18 -9.30 C 16.18 -7.88 C 14.96 -7.18 C 13.73 -7.88 C 17.41 -10.01 C 18.62 -9.30 C 18.62 -7.88 C 17.41 -7.18 C 19.85 -7.18 C 19.85 -5.75 C 18.62 -5.05 C 17.41 -5.75 C 16.18 -6.47 C 17.75 -3.91 C 19.42 -3.86 C 11.28 -13.55 C 13.73 -10.72 H 17.41 -8.31 O 8.88 -9.31 O 8.88 -12.12 C 17.41 -11.39 O 20.80 -3.96 C 21.59 -2.82 O 18.85 -2.61 C 19.82 -8.57 O 21.02 -7.88 C 22.22 -8.57 O 19.82 -9.97 1 2 1 2 3 2 3 4 1 4 5 1 5 6 2 6 1 1 7 8 1 8 9 2 9 10 1 2 10 1 1 7 2 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 2 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 12 23 -2 21 24 -1 21 25 -2 6 26 1 10 27 -1 18 28 -1 4 29 2 5 30 1 15 31 1 25 32 1 32 33 1 25 34 2 17 35 -1 35 36 1 36 37 1 35 38 2', '38 42 C:146 12.50 -11.42 C:160 12.50 -10.01 C:122 11.28 -9.30 C:178 10.06 -10.01 C:117 10.06 -11.42 C:128 11.28 -12.13 C:135 13.73 -12.13 C:120 14.96 -11.42 C:160 14.96 -10.01 C:41 13.73 -9.30 C:135 16.18 -9.30 C:45 16.18 -7.88 C:36 14.96 -7.18 C:36 13.73 -7.88 C:112 17.41 -10.01 C:37 18.62 -9.30 C:54 18.62 -7.88 C:49 17.41 -7.18 C:30 19.85 -7.18 C:77 19.85 -5.75 C:49 18.62 -5.05 C:39 17.41 -5.75 C:23 16.18 -6.47 C:22 17.75 -3.91 C:175 19.42 -3.86 C:11 11.28 -13.55 C:29 13.73 -10.72 H 17.41 -8.31 O 8.88 -9.31 O 8.88 -12.12 C:24 17.41 -11.39 O 20.80 -3.96 C:52 21.59 -2.82 O 18.85 -2.61 C:174 19.82 -8.57 O 21.02 -7.88 C:52 22.22 -8.57 O 19.82 -9.97 1 2 1 2 3 2 3 4 1 4 5 1 5 6 2 6 1 1 7 8 1 8 9 2 9 10 1 2 10 1 1 7 2 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 2 19 20 1 20 21 1 21 22 1 18 22 1 17 19 1 12 23 -2 21 24 -1 21 25 -2 6 26 1 10 27 -1 18 28 -1 4 29 2 5 30 1 15 31 1 25 32 1 32 33 1 25 34 2 17 35 -1 35 36 1 36 37 1 35 38 2', 'C31H38O6', 506.336, 'C', 'Enc-680', 742, '', '', '3', 1, NULL, NULL),
(3198, 'Alnusenone (Glutinone)', '3-Oxo-D:B-friedoolean-5-ene', 'Terpenoids', 'Triterpenoids', 'Glutinanes', '[H][C@@:10]12[CH2:1][CH2:2][C:3](=O)[C@@:4]([CH3:24])([CH3:23])[C:5]1=[CH:6][CH2:7][C@@:8]4([H])[C@@:9]2([CH3:25])[CH2:11][CH2:12][C@@:13]5([CH3:27])[C@:18]3([H])[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]3([CH3:28])[CH2:16][CH2:15][C@:14]45[CH3:26]', '[H][C@@]12CCC(=O)[C@@](C)(C)C1=CC[C@@]4([H])[C@@]2(C)CC[C@@]5(C)[C@]3([H])C[C@](C)(C)CC[C@]3(C)CC[C@]45C', '[H][C@@:47]12[CH2:39][CH2:34][C:215](=O)[C@@:39]([CH3:16])([CH3:24])[C:142]1=[CH:121][CH2:22][C@@:51]4([H])[C@@:30]2([CH3:25])[CH2:36][CH2:35][C@@:38]5([CH3:18])[C@:43]3([H])[CH2:30][C@:28]([CH3:32])([CH3:35])[CH2:33][CH2:38][C@:30]3([CH3:29])[CH2:24][CH2:52][C@:30]45[CH3:19]', '34 38 C:29 20.68 -3.32 C:30 19.09 -3.31 C:23 13.22 -12.82 C:24 11.72 -12.77 C:28 19.87 -5.88 C:26 17.46 -10.18 C:12 16.21 -6.62 C:2 11.29 -9.45 C:11 14.97 -7.30 C:6 14.97 -11.58 C:3 11.29 -10.87 C:1 12.48 -8.71 C:21 21.08 -5.19 C:22 21.08 -6.62 C:16 19.87 -8.71 C:15 18.65 -9.45 C:7 16.21 -10.87 C:19 18.65 -5.19 C:13 17.44 -7.30 C:18 18.65 -6.62 C:9 14.97 -8.71 C:5 13.73 -10.87 C:20 19.87 -4.48 C:4 12.48 -11.58 C:17 19.87 -7.30 C:14 17.44 -8.71 C:10 13.73 -9.45 C:8 16.21 -9.45 H 18.65 -7.87 C:27 17.44 -5.90 C:25 14.97 -10.12 H 13.73 -8.33 H 16.21 -8.24 O 10.09 -11.59 23 1 -2 23 2 -1 24 3 -2 24 4 -1 25 5 -1 26 6 -1 7 9 1 7 19 1 8 11 1 8 12 1 9 21 1 10 17 1 10 22 2 11 24 1 12 27 1 13 14 1 13 23 1 14 25 1 15 16 1 15 25 1 16 26 1 17 28 1 18 20 1 18 23 1 19 20 1 19 26 1 20 25 1 21 27 1 21 28 1 22 24 1 22 27 1 26 28 1 20 29 -1 19 30 -2 21 31 -1 27 32 -2 28 33 -2 11 34 2', '34 38 C 20.68 -3.32 C 19.09 -3.31 C 13.22 -12.82 C 11.72 -12.77 C 19.87 -5.88 C 17.46 -10.18 C 16.21 -6.62 C 11.29 -9.45 C 14.97 -7.30 C 14.97 -11.58 C 11.29 -10.87 C 12.48 -8.71 C 21.08 -5.19 C 21.08 -6.62 C 19.87 -8.71 C 18.65 -9.45 C 16.21 -10.87 C 18.65 -5.19 C 17.44 -7.30 C 18.65 -6.62 C 14.97 -8.71 C 13.73 -10.87 C 19.87 -4.48 C 12.48 -11.58 C 19.87 -7.30 C 17.44 -8.71 C 13.73 -9.45 C 16.21 -9.45 H 18.65 -7.87 C 17.44 -5.90 C 14.97 -10.12 H 13.73 -8.33 H 16.21 -8.24 O 10.09 -11.59 23 1 -2 23 2 -1 24 3 -2 24 4 -1 25 5 -1 26 6 -1 7 9 1 7 19 1 8 11 1 8 12 1 9 21 1 10 17 1 10 22 2 11 24 1 12 27 1 13 14 1 13 23 1 14 25 1 15 16 1 15 25 1 16 26 1 17 28 1 18 20 1 18 23 1 19 20 1 19 26 1 20 25 1 21 27 1 21 28 1 22 24 1 22 27 1 26 28 1 20 29 -1 19 30 -2 21 31 -1 27 32 -2 28 33 -2 11 34 2', '34 38 C:35 20.68 -3.32 C:32 19.09 -3.31 C:24 13.22 -12.82 C:16 11.72 -12.77 C:29 19.87 -5.88 C:19 17.46 -10.18 C:35 16.21 -6.62 C:34 11.29 -9.45 C:36 14.97 -7.30 C:121 14.97 -11.58 C:215 11.29 -10.87 C:39 12.48 -8.71 C:33 21.08 -5.19 C:38 21.08 -6.62 C:24 19.87 -8.71 C:52 18.65 -9.45 C:22 16.21 -10.87 C:30 18.65 -5.19 C:38 17.44 -7.30 C:43 18.65 -6.62 C:30 14.97 -8.71 C:142 13.73 -10.87 C:28 19.87 -4.48 C:39 12.48 -11.58 C:30 19.87 -7.30 C:30 17.44 -8.71 C:47 13.73 -9.45 C:51 16.21 -9.45 H 18.65 -7.87 C:18 17.44 -5.90 C:25 14.97 -10.12 H 13.73 -8.33 H 16.21 -8.24 O 10.09 -11.59 23 1 -2 23 2 -1 24 3 -2 24 4 -1 25 5 -1 26 6 -1 7 9 1 7 19 1 8 11 1 8 12 1 9 21 1 10 17 1 10 22 2 11 24 1 12 27 1 13 14 1 13 23 1 14 25 1 15 16 1 15 25 1 16 26 1 17 28 1 18 20 1 18 23 1 19 20 1 19 26 1 20 25 1 21 27 1 21 28 1 22 24 1 22 27 1 26 28 1 20 29 -1 19 30 -2 21 31 -1 27 32 -2 28 33 -2 11 34 2', 'C30H48O', 424.344, 'C', 'Enc-682', 513, '', '', '3', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3203, '3,11-Dioxours-12-ene', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([CH3:26])[C@:14]2([CH3:27])[CH2:15][CH2:16][C@@:17]1([CH3:28])[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]1([H])[C:13]2=[CH:12][C:11](=O)[C@:9]3([H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@@]3(C)[C@]2(C)CC[C@@]1(C)CC[C@@H](C)[C@H](C)[C@@]1([H])C2=CC(=O)[C@]3([H])[C@@]4(C)CCC(=O)[C@@]5(C)C', '[H][C@@:56]45[CH2:19][CH2:32][C@@:44]3([CH3:19])[C@:45]2([CH3:21])[CH2:30][CH2:27][C@@:34]1([CH3:29])[CH2:41][CH2:31][C@@H:39]([CH3:21])[C@H:39]([CH3:18])[C@@:59]1([H])[C:166]2=[CH:131][C:199](=O)[C@:61]3([H])[C@@:37]4([CH3:16])[CH2:40][CH2:34][C:217](=O)[C@@:48]5([CH3:22])[CH3:27]', '35 39 H 13.71 -12.13 H 14.92 -9.92 H 18.61 -7.97 C:30 19.84 -3.20 C:29 17.37 -4.61 C:23 13.30 -12.88 C:24 11.55 -12.90 C:28 19.85 -6.04 C:27 17.37 -10.29 C:25 13.71 -8.18 C:26 16.17 -8.18 O 10.03 -11.70 C:12 16.17 -6.75 C:11 14.92 -7.47 C:21 21.10 -5.34 C:2 11.25 -9.61 C:22 21.10 -6.75 C:16 19.85 -8.89 C:6 14.92 -11.73 C:15 18.61 -9.61 C:1 12.47 -8.89 C:7 16.17 -11.01 C:13 17.37 -7.47 C:20 19.85 -4.61 C:19 18.61 -5.34 C:3 11.25 -11.01 C:4 12.47 -11.73 C:17 19.85 -7.47 C:5 13.71 -11.01 C:9 14.92 -8.89 C:14 17.37 -8.89 C:18 18.61 -6.75 C:10 13.71 -9.61 C:8 16.17 -9.61 O 13.70 -6.78 29 1 -2 30 2 -2 32 3 -1 24 4 -2 25 5 -1 27 6 -2 27 7 -1 28 8 -1 31 9 -2 33 10 -1 34 11 -1 12 26 2 13 14 1 13 23 2 14 30 1 15 17 1 15 24 1 16 21 1 16 26 1 17 28 1 18 20 1 18 28 1 19 22 1 19 29 1 20 31 1 21 33 1 22 34 1 23 31 1 23 32 1 24 25 1 25 32 1 26 27 1 27 29 1 28 32 1 29 33 1 30 33 1 30 34 1 31 34 1 14 35 2', '35 39 H 13.71 -12.13 H 14.92 -9.92 H 18.61 -7.97 C 19.84 -3.20 C 17.37 -4.61 C 13.30 -12.88 C 11.55 -12.90 C 19.85 -6.04 C 17.37 -10.29 C 13.71 -8.18 C 16.17 -8.18 O 10.03 -11.70 C 16.17 -6.75 C 14.92 -7.47 C 21.10 -5.34 C 11.25 -9.61 C 21.10 -6.75 C 19.85 -8.89 C 14.92 -11.73 C 18.61 -9.61 C 12.47 -8.89 C 16.17 -11.01 C 17.37 -7.47 C 19.85 -4.61 C 18.61 -5.34 C 11.25 -11.01 C 12.47 -11.73 C 19.85 -7.47 C 13.71 -11.01 C 14.92 -8.89 C 17.37 -8.89 C 18.61 -6.75 C 13.71 -9.61 C 16.17 -9.61 O 13.70 -6.78 29 1 -2 30 2 -2 32 3 -1 24 4 -2 25 5 -1 27 6 -2 27 7 -1 28 8 -1 31 9 -2 33 10 -1 34 11 -1 12 26 2 13 14 1 13 23 2 14 30 1 15 17 1 15 24 1 16 21 1 16 26 1 17 28 1 18 20 1 18 28 1 19 22 1 19 29 1 20 31 1 21 33 1 22 34 1 23 31 1 23 32 1 24 25 1 25 32 1 26 27 1 27 29 1 28 32 1 29 33 1 30 33 1 30 34 1 31 34 1 14 35 2', '35 39 H 13.71 -12.13 H 14.92 -9.92 H 18.61 -7.97 C:21 19.84 -3.20 C:18 17.37 -4.61 C:27 13.30 -12.88 C:22 11.55 -12.90 C:29 19.85 -6.04 C:21 17.37 -10.29 C:16 13.71 -8.18 C:19 16.17 -8.18 O 10.03 -11.70 C:131 16.17 -6.75 C:199 14.92 -7.47 C:31 21.10 -5.34 C:34 11.25 -9.61 C:41 21.10 -6.75 C:27 19.85 -8.89 C:19 14.92 -11.73 C:30 18.61 -9.61 C:40 12.47 -8.89 C:32 16.17 -11.01 C:166 17.37 -7.47 C:39 19.85 -4.61 C:39 18.61 -5.34 C:217 11.25 -11.01 C:48 12.47 -11.73 C:34 19.85 -7.47 C:56 13.71 -11.01 C:61 14.92 -8.89 C:45 17.37 -8.89 C:59 18.61 -6.75 C:37 13.71 -9.61 C:44 16.17 -9.61 O 13.70 -6.78 29 1 -2 30 2 -2 32 3 -1 24 4 -2 25 5 -1 27 6 -2 27 7 -1 28 8 -1 31 9 -2 33 10 -1 34 11 -1 12 26 2 13 14 1 13 23 2 14 30 1 15 17 1 15 24 1 16 21 1 16 26 1 17 28 1 18 20 1 18 28 1 19 22 1 19 29 1 20 31 1 21 33 1 22 34 1 23 31 1 23 32 1 24 25 1 25 32 1 26 27 1 27 29 1 28 32 1 29 33 1 30 33 1 30 34 1 31 34 1 14 35 2', 'C30H46O2', 438.344, 'C', 'Enc-725', 730, 'No hay desplazamiento. Consultar original', '', '3', 1, NULL, NULL),
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(3215, 'Ilexgenin-B methyl ester', '3b,19a-Dihydroxy-20b-urs-12-en-28-oic acid methil ester', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([CH3:26])[C@:14]2([CH3:27])[CH2:15][CH2:16][C@@:17]1([C:28](=O)O[CH3:28001])[CH2:22][CH2:21][C@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]1([H])[C:13]2=[CH:12][CH2:11][C@:9]3([H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@@]3(C)[C@]2(C)CC[C@@]1(C(=O)OC)CC[C@H](C)[C@@](C)(O)[C@@]1([H])C2=CC[C@]3([H])[C@@]4(C)CC[C@H](O)[C@@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:33][C@@:40]3([CH3:17])[C@:41]2([CH3:25])[CH2:28][CH2:26][C@@:47]1([C:178](=O)O[CH3:52])[CH2:31][CH2:24][C@H:41]([CH3:16])[C@@:74]([CH3:30])(O)[C@@:47]1([H])[C:138]2=[CH:129][CH2:24][C@:47]3([H])[C@@:37]4([CH3:16])[CH2:38][CH2:27][C@H:79](O)[C@@:39]5([CH3:15])[CH3:28]', '38 42 H 13.77 -9.92 H 12.55 -12.14 H 17.45 -7.98 C:30 18.68 -3.20 C:29 16.22 -4.62 C:23 12.14 -12.91 C:24 10.37 -12.93 C:27 16.22 -10.30 C:26 15.01 -8.19 C:25 12.55 -8.19 O 19.88 -9.56 O 8.86 -11.72 C:12 15.01 -6.75 C:2 10.07 -9.61 C:11 13.77 -7.47 C:1 11.29 -8.89 C:15 17.45 -9.61 C:6 13.77 -11.73 C:7 15.01 -11.02 C:16 18.69 -8.89 C:22 19.92 -6.75 O 21.09 -7.47 C:28 19.88 -8.17 C:13 16.22 -7.47 C:20 18.69 -4.62 C:19 17.45 -5.35 C:21 19.92 -5.35 C:3 10.07 -11.02 C:4 11.29 -11.73 C:14 16.22 -8.89 C:9 13.77 -8.89 C:5 12.55 -11.02 C:18 17.45 -6.75 C:8 15.01 -9.61 C:10 12.55 -9.61 C:17 18.69 -7.47 O 17.40 -3.95 C:28001 22.31 -8.17 31 1 -2 32 2 -2 33 3 -1 25 4 -1 26 5 -1 29 6 -2 29 7 -1 30 8 -2 34 9 -1 35 10 -1 11 23 2 28 12 -1 13 15 1 13 24 2 14 16 1 14 28 1 15 31 1 16 35 1 17 20 1 17 30 1 18 19 1 18 32 1 19 34 1 20 36 1 21 27 1 21 36 1 22 23 1 36 23 -1 24 30 1 24 33 1 25 26 1 25 27 1 26 33 1 28 29 1 29 32 1 30 34 1 31 34 1 31 35 1 32 35 1 33 36 1 26 37 -2 22 38 1', '38 42 H 13.77 -9.92 H 12.55 -12.14 H 17.45 -7.98 C 18.68 -3.20 C 16.22 -4.62 C 12.14 -12.91 C 10.37 -12.93 C 16.22 -10.30 C 15.01 -8.19 C 12.55 -8.19 O 19.88 -9.56 O 8.86 -11.72 C 15.01 -6.75 C 10.07 -9.61 C 13.77 -7.47 C 11.29 -8.89 C 17.45 -9.61 C 13.77 -11.73 C 15.01 -11.02 C 18.69 -8.89 C 19.92 -6.75 O 21.09 -7.47 C 19.88 -8.17 C 16.22 -7.47 C 18.69 -4.62 C 17.45 -5.35 C 19.92 -5.35 C 10.07 -11.02 C 11.29 -11.73 C 16.22 -8.89 C 13.77 -8.89 C 12.55 -11.02 C 17.45 -6.75 C 15.01 -9.61 C 12.55 -9.61 C 18.69 -7.47 O 17.40 -3.95 C 22.31 -8.17 31 1 -2 32 2 -2 33 3 -1 25 4 -1 26 5 -1 29 6 -2 29 7 -1 30 8 -2 34 9 -1 35 10 -1 11 23 2 28 12 -1 13 15 1 13 24 2 14 16 1 14 28 1 15 31 1 16 35 1 17 20 1 17 30 1 18 19 1 18 32 1 19 34 1 20 36 1 21 27 1 21 36 1 22 23 1 36 23 -1 24 30 1 24 33 1 25 26 1 25 27 1 26 33 1 28 29 1 29 32 1 30 34 1 31 34 1 31 35 1 32 35 1 33 36 1 26 37 -2 22 38 1', '38 42 H 13.77 -9.92 H 12.55 -12.14 H 17.45 -7.98 C:16 18.68 -3.20 C:30 16.22 -4.62 C:28 12.14 -12.91 C:15 10.37 -12.93 C:25 16.22 -10.30 C:17 15.01 -8.19 C:16 12.55 -8.19 O 19.88 -9.56 O 8.86 -11.72 C:129 15.01 -6.75 C:27 10.07 -9.61 C:24 13.77 -7.47 C:38 11.29 -8.89 C:28 17.45 -9.61 C:18 13.77 -11.73 C:33 15.01 -11.02 C:26 18.69 -8.89 C:31 19.92 -6.75 O 21.09 -7.47 C:178 19.88 -8.17 C:138 16.22 -7.47 C:41 18.69 -4.62 C:74 17.45 -5.35 C:24 19.92 -5.35 C:79 10.07 -11.02 C:39 11.29 -11.73 C:41 16.22 -8.89 C:47 13.77 -8.89 C:55 12.55 -11.02 C:47 17.45 -6.75 C:40 15.01 -9.61 C:37 12.55 -9.61 C:47 18.69 -7.47 O 17.40 -3.95 C:52 22.31 -8.17 31 1 -2 32 2 -2 33 3 -1 25 4 -1 26 5 -1 29 6 -2 29 7 -1 30 8 -2 34 9 -1 35 10 -1 11 23 2 28 12 -1 13 15 1 13 24 2 14 16 1 14 28 1 15 31 1 16 35 1 17 20 1 17 30 1 18 19 1 18 32 1 19 34 1 20 36 1 21 27 1 21 36 1 22 23 1 36 23 -1 24 30 1 24 33 1 25 26 1 25 27 1 26 33 1 28 29 1 29 32 1 30 34 1 31 34 1 31 35 1 32 35 1 33 36 1 26 37 -2 22 38 1', 'C31H50O4', 486.353, 'C', 'Enc-812b', 877, '', '', '3', 1, NULL, NULL);
