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
(17558, 'Pulchellamine A', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH2:2][C@H:3](O)[C:4](=[CH2:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@@H:11]([CH2:13]N[C@@H:13001]([CH2:13002][C:13003](N)=O)[C:13101](=O)O)[C@:7]2([H])[C@@H:8](O)[CH2:9][C:10]3=[CH2:14]', '[H][C@@]13C[C@H](O)C(=C)[C@]1([H])[C@@]2([H])OC(=O)[C@@H](CN[C@@H](CC(N)=O)C(=O)O)[C@]2([H])[C@@H](O)CC3=C', '[H][C@@:43]13[CH2:38][C@H:73](O)[C:153](=[CH2:111])[C@:49]1([H])[C@@:81]2([H])O[C:178](=O)[C@@H:45]([CH2:47]N[C@@H:59]([CH2:34][C:173](N)=O)[C:175](=O)O)[C@:54]2([H])[C@@H:74](O)[CH2:44][C:144]3=[CH2:116]', '32 34 H 15.27 -6.81 H 15.96 -9.49 H 14.46 -10.23 H 16.83 -9.46 C:14 16.39 -5.60 C:15 12.23 -10.41 N 22.50 -17.20 O 23.25 -14.89 O 21.33 -11.72 O 16.39 -14.09 O 22.95 -13.52 O 11.29 -7.43 O 19.46 -9.46 C:13 18.96 -12.23 C:13002 20.88 -15.40 C:9 17.75 -7.75 C:2 13.81 -6.91 N 19.25 -13.60 O 15.21 -11.78 C:13003 22.21 -15.83 C:10 16.39 -7.09 C:13101 21.62 -13.09 C:4 13.12 -9.21 C:12 16.39 -12.61 C:3 12.63 -7.82 C:8 18.09 -9.21 C:13001 20.58 -14.03 C:11 17.57 -11.78 C:1 15.05 -7.75 C:6 15.66 -10.37 C:5 14.72 -9.21 C:7 17.14 -10.37 29 1 -2 30 2 -1 31 3 -2 32 4 -2 5 21 2 6 23 2 7 20 1 8 20 2 9 22 2 10 24 2 11 22 1 25 12 -1 26 13 -2 14 18 1 28 14 -2 15 20 1 15 27 1 16 21 1 16 26 1 17 25 1 17 29 1 18 27 1 19 24 1 19 30 1 21 29 1 27 22 -2 23 25 1 23 31 1 24 28 1 26 32 1 28 32 1 29 31 1 30 31 1 30 32 1', '32 34 H 15.27 -6.81 H 15.96 -9.49 H 14.46 -10.23 H 16.83 -9.46 C 16.39 -5.60 C 12.23 -10.41 N 22.50 -17.20 O 23.25 -14.89 O 21.33 -11.72 O 16.39 -14.09 O 22.95 -13.52 O 11.29 -7.43 O 19.46 -9.46 C 18.96 -12.23 C 20.88 -15.40 C 17.75 -7.75 C 13.81 -6.91 N 19.25 -13.60 O 15.21 -11.78 C 22.21 -15.83 C 16.39 -7.09 C 21.62 -13.09 C 13.12 -9.21 C 16.39 -12.61 C 12.63 -7.82 C 18.09 -9.21 C 20.58 -14.03 C 17.57 -11.78 C 15.05 -7.75 C 15.66 -10.37 C 14.72 -9.21 C 17.14 -10.37 29 1 -2 30 2 -1 31 3 -2 32 4 -2 5 21 2 6 23 2 7 20 1 8 20 2 9 22 2 10 24 2 11 22 1 25 12 -1 26 13 -2 14 18 1 28 14 -2 15 20 1 15 27 1 16 21 1 16 26 1 17 25 1 17 29 1 18 27 1 19 24 1 19 30 1 21 29 1 27 22 -2 23 25 1 23 31 1 24 28 1 26 32 1 28 32 1 29 31 1 30 31 1 30 32 1', '32 34 H 15.27 -6.81 H 15.96 -9.49 H 14.46 -10.23 H 16.83 -9.46 C:116 16.39 -5.60 C:111 12.23 -10.41 N 22.50 -17.20 O 23.25 -14.89 O 21.33 -11.72 O 16.39 -14.09 O 22.95 -13.52 O 11.29 -7.43 O 19.46 -9.46 C:47 18.96 -12.23 C:34 20.88 -15.40 C:44 17.75 -7.75 C:38 13.81 -6.91 N 19.25 -13.60 O 15.21 -11.78 C:173 22.21 -15.83 C:144 16.39 -7.09 C:175 21.62 -13.09 C:153 13.12 -9.21 C:178 16.39 -12.61 C:73 12.63 -7.82 C:74 18.09 -9.21 C:59 20.58 -14.03 C:45 17.57 -11.78 C:43 15.05 -7.75 C:81 15.66 -10.37 C:49 14.72 -9.21 C:54 17.14 -10.37 29 1 -2 30 2 -1 31 3 -2 32 4 -2 5 21 2 6 23 2 7 20 1 8 20 2 9 22 2 10 24 2 11 22 1 25 12 -1 26 13 -2 14 18 1 28 14 -2 15 20 1 15 27 1 16 21 1 16 26 1 17 25 1 17 29 1 18 27 1 19 24 1 19 30 1 21 29 1 27 22 -2 23 25 1 23 31 1 24 28 1 26 32 1 28 32 1 29 31 1 30 31 1 30 32 1', 'C19H26N2O7', 394.244, 'W', 'np08_678_3', 4414, '1', '', '1', 47, NULL, NULL),
(17559, 'Pulchellamine B', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH2:2][C@H:3](O)[C:4](=[CH2:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@@H:11]([CH2:13]N[CH2:13001][CH2:13002][CH2:13003][C:13004](=O)O)[C@:7]2([H])[C@@H:8](O)[CH2:9][C:10]3=[CH2:14]', '[H][C@@]13C[C@H](O)C(=C)[C@]1([H])[C@@]2([H])OC(=O)[C@@H](CNCCCC(=O)O)[C@]2([H])[C@@H](O)CC3=C', '[H][C@@:43]13[CH2:38][C@H:72](O)[C:154](=[CH2:109])[C@:49]1([H])[C@@:79]2([H])O[C:176](=O)[C@@H:46]([CH2:49]N[CH2:32][CH2:24][CH2:48][C:174](=O)O)[C@:55]2([H])[C@@H:72](O)[CH2:44][C:145]3=[CH2:114]', '30 32 H 14.94 -6.36 H 15.63 -9.04 H 16.50 -9.01 H 14.13 -9.78 C:14 16.06 -5.15 C:15 11.90 -9.96 O 23.50 -17.19 O 16.06 -13.64 O 21.13 -17.69 O 10.96 -6.98 O 19.13 -9.01 C:13002 20.55 -14.95 C:13001 20.25 -13.58 C:13003 21.88 -15.38 C:13 18.63 -11.78 C:9 17.42 -7.30 C:2 13.48 -6.46 N 18.92 -13.15 O 14.88 -11.33 C:13004 22.17 -16.75 C:10 16.06 -6.64 C:12 16.06 -12.16 C:4 12.79 -8.76 C:3 12.30 -7.37 C:8 17.76 -8.76 C:11 17.24 -11.33 C:1 14.72 -7.30 C:6 15.33 -9.92 C:7 16.81 -9.92 C:5 14.39 -8.76 27 1 -2 28 2 -1 29 3 -2 30 4 -2 5 21 2 6 23 2 7 20 2 8 22 2 9 20 1 24 10 -1 25 11 -2 12 13 1 12 14 1 13 18 1 14 20 1 15 18 1 26 15 -2 16 21 1 16 25 1 17 24 1 17 27 1 19 22 1 19 28 1 21 27 1 22 26 1 23 24 1 23 30 1 25 29 1 26 29 1 27 30 1 28 29 1 28 30 1', '30 32 H 14.94 -6.36 H 15.63 -9.04 H 16.50 -9.01 H 14.13 -9.78 C 16.06 -5.15 C 11.90 -9.96 O 23.50 -17.19 O 16.06 -13.64 O 21.13 -17.69 O 10.96 -6.98 O 19.13 -9.01 C 20.55 -14.95 C 20.25 -13.58 C 21.88 -15.38 C 18.63 -11.78 C 17.42 -7.30 C 13.48 -6.46 N 18.92 -13.15 O 14.88 -11.33 C 22.17 -16.75 C 16.06 -6.64 C 16.06 -12.16 C 12.79 -8.76 C 12.30 -7.37 C 17.76 -8.76 C 17.24 -11.33 C 14.72 -7.30 C 15.33 -9.92 C 16.81 -9.92 C 14.39 -8.76 27 1 -2 28 2 -1 29 3 -2 30 4 -2 5 21 2 6 23 2 7 20 2 8 22 2 9 20 1 24 10 -1 25 11 -2 12 13 1 12 14 1 13 18 1 14 20 1 15 18 1 26 15 -2 16 21 1 16 25 1 17 24 1 17 27 1 19 22 1 19 28 1 21 27 1 22 26 1 23 24 1 23 30 1 25 29 1 26 29 1 27 30 1 28 29 1 28 30 1', '30 32 H 14.94 -6.36 H 15.63 -9.04 H 16.50 -9.01 H 14.13 -9.78 C:114 16.06 -5.15 C:109 11.90 -9.96 O 23.50 -17.19 O 16.06 -13.64 O 21.13 -17.69 O 10.96 -6.98 O 19.13 -9.01 C:24 20.55 -14.95 C:32 20.25 -13.58 C:48 21.88 -15.38 C:49 18.63 -11.78 C:44 17.42 -7.30 C:38 13.48 -6.46 N 18.92 -13.15 O 14.88 -11.33 C:174 22.17 -16.75 C:145 16.06 -6.64 C:176 16.06 -12.16 C:154 12.79 -8.76 C:72 12.30 -7.37 C:72 17.76 -8.76 C:46 17.24 -11.33 C:43 14.72 -7.30 C:79 15.33 -9.92 C:55 16.81 -9.92 C:49 14.39 -8.76 27 1 -2 28 2 -1 29 3 -2 30 4 -2 5 21 2 6 23 2 7 20 2 8 22 2 9 20 1 24 10 -1 25 11 -2 12 13 1 12 14 1 13 18 1 14 20 1 15 18 1 26 15 -2 16 21 1 16 25 1 17 24 1 17 27 1 19 22 1 19 28 1 21 27 1 22 26 1 23 24 1 23 30 1 25 29 1 26 29 1 27 30 1 28 29 1 28 30 1', 'C19H27NO6', 365.238, 'D', 'np08_678_4', 4414, '1', '', '1', 47, NULL, NULL),
(17560, 'Pulchellamine C', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]14[CH2:2][C@H:3](O)[C:4](=[CH2:15])[C@:5]1([H])[C@@:6]3([H])O[C:12](=O)[C@@H:11]([CH2:13]N2[CH2:105][CH2:104][CH2:103][C@H:102]2[C:101](=O)O)[C@:7]3([H])[C@@H:8](O[C:8001](=O)[C:8002]([CH3:8201])(O)[CH2:8003]O)[CH2:9][C:10]4=[CH2:14]', '[H][C@@]14C[C@H](O)C(=C)[C@]1([H])[C@@]3([H])OC(=O)[C@@H](CN2CCC[C@H]2C(=O)O)[C@]3([H])[C@@H](OC(=O)C(C)(O)CO)CC4=C', '[H][C@@:43]14[CH2:40][C@H:73](O)[C:156](=[CH2:109])[C@:51]1([H])[C@@:81]3([H])O[C:179](=O)[C@@H:47]([CH2:55]N2[CH2:56][CH2:25][CH2:31][C@H:69]2[C:177](=O)O)[C@:46]3([H])[C@@H:78](O[C:176](=O)[C:77]([CH3:23])(O)[CH2:70]O)[CH2:43][C:145]4=[CH2:117]', '38 41 H 14.82 -7.50 H 15.51 -10.18 H 16.38 -10.15 H 14.01 -10.92 C:14 15.94 -6.29 C:15 11.78 -11.10 C:8201 21.75 -10.74 O 21.29 -12.76 O 15.94 -14.78 O 19.52 -7.78 O 23.63 -8.66 O 22.51 -14.86 O 10.84 -8.12 O 22.69 -9.70 C:104 18.57 -16.54 C:103 19.94 -16.25 C:8003 22.26 -8.37 C:105 17.87 -15.33 C:9 17.30 -8.44 C:13 18.51 -12.92 C:2 13.36 -7.60 O 19.01 -10.15 O 14.76 -12.47 C:10 15.94 -7.78 C:101 21.29 -14.16 C:4 12.67 -9.90 C:12 15.94 -13.30 C:8001 19.94 -9.12 C:3 12.18 -8.51 C:8 17.64 -9.90 C:102 20.08 -14.86 C:11 17.12 -12.47 N 18.80 -14.29 C:8002 21.32 -9.41 C:1 14.60 -8.44 C:6 15.21 -11.06 C:7 16.69 -11.06 C:5 14.27 -9.90 35 1 -2 36 2 -1 37 3 -2 38 4 -2 5 24 2 6 26 2 7 34 1 8 25 2 9 27 2 10 28 2 11 17 1 12 25 1 29 13 -1 14 34 1 15 16 1 15 18 1 16 31 1 17 34 1 18 33 1 19 24 1 19 30 1 32 20 -2 20 33 1 21 29 1 21 35 1 22 28 1 30 22 -2 23 27 1 23 36 1 24 35 1 31 25 -2 26 29 1 26 38 1 27 32 1 28 34 1 30 37 1 31 33 1 32 37 1 35 38 1 36 37 1 36 38 1', '38 41 H 14.82 -7.50 H 15.51 -10.18 H 16.38 -10.15 H 14.01 -10.92 C 15.94 -6.29 C 11.78 -11.10 C 21.75 -10.74 O 21.29 -12.76 O 15.94 -14.78 O 19.52 -7.78 O 23.63 -8.66 O 22.51 -14.86 O 10.84 -8.12 O 22.69 -9.70 C 18.57 -16.54 C 19.94 -16.25 C 22.26 -8.37 C 17.87 -15.33 C 17.30 -8.44 C 18.51 -12.92 C 13.36 -7.60 O 19.01 -10.15 O 14.76 -12.47 C 15.94 -7.78 C 21.29 -14.16 C 12.67 -9.90 C 15.94 -13.30 C 19.94 -9.12 C 12.18 -8.51 C 17.64 -9.90 C 20.08 -14.86 C 17.12 -12.47 N 18.80 -14.29 C 21.32 -9.41 C 14.60 -8.44 C 15.21 -11.06 C 16.69 -11.06 C 14.27 -9.90 35 1 -2 36 2 -1 37 3 -2 38 4 -2 5 24 2 6 26 2 7 34 1 8 25 2 9 27 2 10 28 2 11 17 1 12 25 1 29 13 -1 14 34 1 15 16 1 15 18 1 16 31 1 17 34 1 18 33 1 19 24 1 19 30 1 32 20 -2 20 33 1 21 29 1 21 35 1 22 28 1 30 22 -2 23 27 1 23 36 1 24 35 1 31 25 -2 26 29 1 26 38 1 27 32 1 28 34 1 30 37 1 31 33 1 32 37 1 35 38 1 36 37 1 36 38 1', '38 41 H 14.82 -7.50 H 15.51 -10.18 H 16.38 -10.15 H 14.01 -10.92 C:117 15.94 -6.29 C:109 11.78 -11.10 C:23 21.75 -10.74 O 21.29 -12.76 O 15.94 -14.78 O 19.52 -7.78 O 23.63 -8.66 O 22.51 -14.86 O 10.84 -8.12 O 22.69 -9.70 C:25 18.57 -16.54 C:31 19.94 -16.25 C:70 22.26 -8.37 C:56 17.87 -15.33 C:43 17.30 -8.44 C:55 18.51 -12.92 C:40 13.36 -7.60 O 19.01 -10.15 O 14.76 -12.47 C:145 15.94 -7.78 C:177 21.29 -14.16 C:156 12.67 -9.90 C:179 15.94 -13.30 C:176 19.94 -9.12 C:73 12.18 -8.51 C:78 17.64 -9.90 C:69 20.08 -14.86 C:47 17.12 -12.47 N 18.80 -14.29 C:77 21.32 -9.41 C:43 14.60 -8.44 C:81 15.21 -11.06 C:46 16.69 -11.06 C:51 14.27 -9.90 35 1 -2 36 2 -1 37 3 -2 38 4 -2 5 24 2 6 26 2 7 34 1 8 25 2 9 27 2 10 28 2 11 17 1 12 25 1 29 13 -1 14 34 1 15 16 1 15 18 1 16 31 1 17 34 1 18 33 1 19 24 1 19 30 1 32 20 -2 20 33 1 21 29 1 21 35 1 22 28 1 30 22 -2 23 27 1 23 36 1 24 35 1 31 25 -2 26 29 1 26 38 1 27 32 1 28 34 1 30 37 1 31 33 1 32 37 1 35 38 1 36 37 1 36 38 1', 'C24H33NO9', 479.29, 'P', 'np08_678_5', 4414, '1', '', '1', 47, NULL, NULL),
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(17565, 'Hedyosumin A', '7α,10α-Epoxy-3-oxo-1αH-guaia-4(5),11(13)-dien-8α,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:8]14[CH2:9][C@:10]3([CH3:14])O[C@@:7]1([CH2:6][C:5]2=[C:4]([CH3:15])[C:3](=O)[CH2:2][C@:1]23[H])[C:11](=[CH2:13])[C:12](=O)O4', '[H][C@]14C[C@]3(C)O[C@@]1(CC2=C(C)C(=O)C[C@]23[H])C(=C)C(=O)O4', '[H][C@:85]14[CH2:39][C@:88]3([CH3:25])O[C@@:84]1([CH2:33][C:166]2=[C:138]([CH3:88])[C:207](=O)[CH2:36][C@:49]23[H])[C:137](=[CH2:126])[C:168](=O)O4', '21 24 H 19.99 -10.60 H 16.62 -8.87 C:13 18.70 -14.89 C:15 13.75 -12.50 C:14 17.69 -7.91 O 12.83 -9.64 O 21.63 -14.05 C:2 15.23 -9.15 C:6 16.98 -12.46 C:9 18.97 -9.96 O 20.52 -11.84 O 17.72 -11.03 C:11 19.19 -13.59 C:3 14.12 -10.02 C:4 14.58 -11.37 C:12 20.52 -13.22 C:5 16.11 -11.37 C:8 19.29 -11.37 C:1 16.42 -9.96 C:10 17.69 -9.33 C:7 18.41 -12.46 18 1 -1 19 2 -2 3 13 2 4 15 1 20 5 -1 6 14 2 7 16 2 8 14 1 8 19 1 9 17 1 9 21 1 10 18 1 10 20 1 11 16 1 11 18 1 12 20 1 21 12 -2 13 16 1 13 21 1 14 15 1 15 17 2 17 19 1 18 21 1 19 20 1', '21 24 H 19.99 -10.60 H 16.62 -8.87 C 18.70 -14.89 C 13.75 -12.50 C 17.69 -7.91 O 12.83 -9.64 O 21.63 -14.05 C 15.23 -9.15 C 16.98 -12.46 C 18.97 -9.96 O 20.52 -11.84 O 17.72 -11.03 C 19.19 -13.59 C 14.12 -10.02 C 14.58 -11.37 C 20.52 -13.22 C 16.11 -11.37 C 19.29 -11.37 C 16.42 -9.96 C 17.69 -9.33 C 18.41 -12.46 18 1 -1 19 2 -2 3 13 2 4 15 1 20 5 -1 6 14 2 7 16 2 8 14 1 8 19 1 9 17 1 9 21 1 10 18 1 10 20 1 11 16 1 11 18 1 12 20 1 21 12 -2 13 16 1 13 21 1 14 15 1 15 17 2 17 19 1 18 21 1 19 20 1', '21 24 H 19.99 -10.60 H 16.62 -8.87 C:126 18.70 -14.89 C:8 13.75 -12.50 C:25 17.69 -7.91 O 12.83 -9.64 O 21.63 -14.05 C:36 15.23 -9.15 C:33 16.98 -12.46 C:39 18.97 -9.96 O 20.52 -11.84 O 17.72 -11.03 C:137 19.19 -13.59 C:207 14.12 -10.02 C:138 14.58 -11.37 C:168 20.52 -13.22 C:166 16.11 -11.37 C:85 19.29 -11.37 C:49 16.42 -9.96 C:88 17.69 -9.33 C:84 18.41 -12.46 18 1 -1 19 2 -2 3 13 2 4 15 1 20 5 -1 6 14 2 7 16 2 8 14 1 8 19 1 9 17 1 9 21 1 10 18 1 10 20 1 11 16 1 11 18 1 12 20 1 21 12 -2 13 16 1 13 21 1 14 15 1 15 17 2 17 19 1 18 21 1 19 20 1', 'C15H16O4', 260.174, 'C', 'np08_1410_1', 4415, '1', '', '1', 47, NULL, NULL),
(17566, 'Hedyosumin B', '7α,10α-Epoxy-3-oxo-1,11αH-guaia-4(5)-en-8α,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:8]14[CH2:9][C@:10]3([CH3:14])O[C@@:7]1([CH2:6][C:5]2=[C:4]([CH3:15])[C:3](=O)[CH2:2][C@:1]23[H])[C@H:11]([CH3:13])[C:12](=O)O4', '[H][C@]14C[C@]3(C)O[C@@]1(CC2=C(C)C(=O)C[C@]23[H])[C@H](C)C(=O)O4', '[H][C@:85]14[CH2:39][C@:88]3([CH3:25])O[C@@:87]1([CH2:34][C:167]2=[C:138]([CH3:88])[C:207](=O)[CH2:36][C@:49]23[H])[C@H:43]([CH3:8])[C:177](=O)O4', '21 24 H 19.99 -10.60 H 16.62 -8.87 C:15 13.75 -12.50 C:13 18.70 -14.89 C:14 17.69 -7.91 O 12.83 -9.64 O 21.63 -14.05 C:2 15.23 -9.15 C:6 16.98 -12.46 C:9 18.97 -9.96 O 20.52 -11.84 O 17.72 -11.03 C:3 14.12 -10.02 C:4 14.58 -11.37 C:12 20.52 -13.22 C:5 16.11 -11.37 C:11 19.19 -13.59 C:8 19.29 -11.37 C:1 16.42 -9.96 C:10 17.69 -9.33 C:7 18.41 -12.46 18 1 -1 19 2 -2 3 14 1 17 4 -1 20 5 -1 6 13 2 7 15 2 8 13 1 8 19 1 9 16 1 9 21 1 10 18 1 10 20 1 11 15 1 11 18 1 12 20 1 21 12 -2 13 14 1 14 16 2 15 17 1 16 19 1 17 21 1 18 21 1 19 20 1', '21 24 H 19.99 -10.60 H 16.62 -8.87 C 13.75 -12.50 C 18.70 -14.89 C 17.69 -7.91 O 12.83 -9.64 O 21.63 -14.05 C 15.23 -9.15 C 16.98 -12.46 C 18.97 -9.96 O 20.52 -11.84 O 17.72 -11.03 C 14.12 -10.02 C 14.58 -11.37 C 20.52 -13.22 C 16.11 -11.37 C 19.19 -13.59 C 19.29 -11.37 C 16.42 -9.96 C 17.69 -9.33 C 18.41 -12.46 18 1 -1 19 2 -2 3 14 1 17 4 -1 20 5 -1 6 13 2 7 15 2 8 13 1 8 19 1 9 16 1 9 21 1 10 18 1 10 20 1 11 15 1 11 18 1 12 20 1 21 12 -2 13 14 1 14 16 2 15 17 1 16 19 1 17 21 1 18 21 1 19 20 1', '21 24 H 19.99 -10.60 H 16.62 -8.87 C:8 13.75 -12.50 C:8 18.70 -14.89 C:25 17.69 -7.91 O 12.83 -9.64 O 21.63 -14.05 C:36 15.23 -9.15 C:34 16.98 -12.46 C:39 18.97 -9.96 O 20.52 -11.84 O 17.72 -11.03 C:207 14.12 -10.02 C:138 14.58 -11.37 C:177 20.52 -13.22 C:167 16.11 -11.37 C:43 19.19 -13.59 C:85 19.29 -11.37 C:49 16.42 -9.96 C:88 17.69 -9.33 C:87 18.41 -12.46 18 1 -1 19 2 -2 3 14 1 17 4 -1 20 5 -1 6 13 2 7 15 2 8 13 1 8 19 1 9 16 1 9 21 1 10 18 1 10 20 1 11 15 1 11 18 1 12 20 1 21 12 -2 13 14 1 14 16 2 15 17 1 16 19 1 17 21 1 18 21 1 19 20 1', 'C15H18O4', 262.174, 'C', 'np08_1410_2', 4415, '1', '', '1', 47, NULL, NULL),
(17567, 'Hedyosumin C', '3β-Hydroxy-7α,10α-epoxy-1,11αH-guaia-4(5)-en-8α,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:8]14[CH2:9][C@:10]3([CH3:14])O[C@@:7]1([CH2:6][C:5]2=[C:4]([CH3:15])[C@@H:3](O)[CH2:2][C@:1]23[H])[C@H:11]([CH3:13])[C:12](=O)O4', '[H][C@]14C[C@]3(C)O[C@@]1(CC2=C(C)[C@@H](O)C[C@]23[H])[C@H](C)C(=O)O4', '[H][C@:86]14[CH2:39][C@:87]3([CH3:24])O[C@@:87]1([CH2:32][C:133]2=[C:136]([CH3:11])[C@@H:79](O)[CH2:35][C@:53]23[H])[C@H:44]([CH3:8])[C:178](=O)O4', '21 24 H 19.99 -10.60 H 16.62 -8.87 C:15 13.75 -12.50 C:13 18.70 -14.89 C:14 17.69 -7.91 O 21.63 -14.05 O 12.83 -9.64 C:6 16.98 -12.46 C:2 15.23 -9.15 C:9 18.97 -9.96 O 20.52 -11.84 O 17.72 -11.03 C:4 14.58 -11.37 C:12 20.52 -13.22 C:5 16.11 -11.37 C:11 19.19 -13.59 C:3 14.12 -10.02 C:8 19.29 -11.37 C:1 16.42 -9.96 C:10 17.69 -9.33 C:7 18.41 -12.46 18 1 -1 19 2 -2 3 13 1 16 4 -1 20 5 -1 6 14 2 17 7 -1 8 15 1 8 21 1 9 17 1 9 19 1 10 18 1 10 20 1 11 14 1 11 18 1 12 20 1 21 12 -2 13 15 2 13 17 1 14 16 1 15 19 1 16 21 1 18 21 1 19 20 1', '21 24 H 19.99 -10.60 H 16.62 -8.87 C 13.75 -12.50 C 18.70 -14.89 C 17.69 -7.91 O 21.63 -14.05 O 12.83 -9.64 C 16.98 -12.46 C 15.23 -9.15 C 18.97 -9.96 O 20.52 -11.84 O 17.72 -11.03 C 14.58 -11.37 C 20.52 -13.22 C 16.11 -11.37 C 19.19 -13.59 C 14.12 -10.02 C 19.29 -11.37 C 16.42 -9.96 C 17.69 -9.33 C 18.41 -12.46 18 1 -1 19 2 -2 3 13 1 16 4 -1 20 5 -1 6 14 2 17 7 -1 8 15 1 8 21 1 9 17 1 9 19 1 10 18 1 10 20 1 11 14 1 11 18 1 12 20 1 21 12 -2 13 15 2 13 17 1 14 16 1 15 19 1 16 21 1 18 21 1 19 20 1', '21 24 H 19.99 -10.60 H 16.62 -8.87 C:11 13.75 -12.50 C:8 18.70 -14.89 C:24 17.69 -7.91 O 21.63 -14.05 O 12.83 -9.64 C:32 16.98 -12.46 C:35 15.23 -9.15 C:39 18.97 -9.96 O 20.52 -11.84 O 17.72 -11.03 C:136 14.58 -11.37 C:178 20.52 -13.22 C:133 16.11 -11.37 C:44 19.19 -13.59 C:79 14.12 -10.02 C:86 19.29 -11.37 C:53 16.42 -9.96 C:87 17.69 -9.33 C:87 18.41 -12.46 18 1 -1 19 2 -2 3 13 1 16 4 -1 20 5 -1 6 14 2 17 7 -1 8 15 1 8 21 1 9 17 1 9 19 1 10 18 1 10 20 1 11 14 1 11 18 1 12 20 1 21 12 -2 13 15 2 13 17 1 14 16 1 15 19 1 16 21 1 18 21 1 19 20 1', 'C15H20O4', 264.174, 'C', 'np08_1410_3', 4415, '1', '', '1', 47, NULL, NULL),
(17568, 'Hedyosumin D', '13-Acetoxy-1α,5αH-guaia-3,7(11),10(15)-trien-8α,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:8]23[CH2:9][C:10](=[CH2:14])[C@:1]1([H])[CH2:2][CH:3]=[C:4]([CH3:15])[C@:5]1([H])[CH2:6][C:7]2=[C:11]([CH2:13]O[C:13001]([CH3:13002])=O)[C:12](=O)O3', '[H][C@]23CC(=C)[C@]1([H])CC=C(C)[C@]1([H])CC2=C(COC(C)=O)C(=O)O3', '[H][C@:84]23[CH2:40][C:143](=[CH2:116])[C@:49]1([H])[CH2:35][CH:125]=[C:141]([CH3:15])[C@:51]1([H])[CH2:26][C:171]2=[C:121]([CH2:55]O[C:172]([CH3:21])=O)[C:170](=O)O3', '24 26 H 19.62 -9.28 H 16.14 -7.49 H 15.36 -11.05 C:14 17.25 -6.51 C:13002 15.09 -15.45 C:15 13.18 -11.23 O 17.35 -16.30 O 21.31 -12.84 C:3 13.57 -8.68 C:2 14.71 -7.79 C:13 18.29 -13.70 C:9 18.58 -8.62 C:6 16.52 -11.19 O 16.93 -13.93 O 20.17 -10.56 C:13001 16.45 -15.22 C:10 17.25 -7.97 C:4 14.05 -10.07 C:12 20.17 -11.98 C:11 18.79 -12.36 C:7 17.99 -11.19 C:8 18.90 -10.07 C:1 15.94 -8.62 C:5 15.62 -10.07 22 1 -1 23 2 -2 24 3 -2 4 17 2 5 16 1 6 18 1 7 16 2 8 19 2 9 10 1 9 18 2 10 23 1 11 14 1 11 20 1 12 17 1 12 22 1 13 21 1 13 24 1 14 16 1 15 19 1 15 22 1 17 23 1 18 24 1 19 20 1 20 21 2 21 22 1 23 24 1', '24 26 H 19.62 -9.28 H 16.14 -7.49 H 15.36 -11.05 C 17.25 -6.51 C 15.09 -15.45 C 13.18 -11.23 O 17.35 -16.30 O 21.31 -12.84 C 13.57 -8.68 C 14.71 -7.79 C 18.29 -13.70 C 18.58 -8.62 C 16.52 -11.19 O 16.93 -13.93 O 20.17 -10.56 C 16.45 -15.22 C 17.25 -7.97 C 14.05 -10.07 C 20.17 -11.98 C 18.79 -12.36 C 17.99 -11.19 C 18.90 -10.07 C 15.94 -8.62 C 15.62 -10.07 22 1 -1 23 2 -2 24 3 -2 4 17 2 5 16 1 6 18 1 7 16 2 8 19 2 9 10 1 9 18 2 10 23 1 11 14 1 11 20 1 12 17 1 12 22 1 13 21 1 13 24 1 14 16 1 15 19 1 15 22 1 17 23 1 18 24 1 19 20 1 20 21 2 21 22 1 23 24 1', '24 26 H 19.62 -9.28 H 16.14 -7.49 H 15.36 -11.05 C:116 17.25 -6.51 C:21 15.09 -15.45 C:15 13.18 -11.23 O 17.35 -16.30 O 21.31 -12.84 C:125 13.57 -8.68 C:35 14.71 -7.79 C:55 18.29 -13.70 C:40 18.58 -8.62 C:26 16.52 -11.19 O 16.93 -13.93 O 20.17 -10.56 C:172 16.45 -15.22 C:143 17.25 -7.97 C:141 14.05 -10.07 C:170 20.17 -11.98 C:121 18.79 -12.36 C:171 17.99 -11.19 C:84 18.90 -10.07 C:49 15.94 -8.62 C:51 15.62 -10.07 22 1 -1 23 2 -2 24 3 -2 4 17 2 5 16 1 6 18 1 7 16 2 8 19 2 9 10 1 9 18 2 10 23 1 11 14 1 11 20 1 12 17 1 12 22 1 13 21 1 13 24 1 14 16 1 15 19 1 15 22 1 17 23 1 18 24 1 19 20 1 20 21 2 21 22 1 23 24 1', 'C17H20O4', 288.203, 'C', 'np08_1410_4', 4415, '1', '', '1', 47, 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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'[H][C@@:44]%10%11[CH2:32][CH2:40][C:150](=[CH2:115])[C@:40]9([H])[CH2:45][C:219](=O)[C@:51]3([CH2:26][CH2:37][C@:68]2(O)[CH2:37][CH2:21][C@@:52]1([H])[C:139](=[CH2:120])[C:169](=O)O[C@:81]1([H])[C@:58]4([H])[C:172]2=[C:140]3[C:207](=O)[C@@:52]46[CH2:31][CH2:38][C@@:73]8(O)[CH2:34][CH2:23][C@@:44]5([H])[C:140](=[CH2:120])[C:170](=O)O[C@:84]5([H])[C@@:47]7([H])[C:142](=[CH2:123])[C:194](=O)[C:139]6=[C:172]78)[C@:50]9([H])[C@@:84]%10([H])O[C:169](=O)[C:139]%11=[CH2:122]', '66 76 H 20.63 -5.09 H 13.43 -16.91 H 22.39 -13.79 H 17.88 -8.87 H 13.64 -13.56 H 21.53 -13.82 H 20.56 -8.41 H 14.87 -14.87 H 19.98 -14.56 H 19.29 -7.23 C:114 15.90 -6.34 C:113 22.62 -4.29 C:213 11.34 -17.50 C:13 24.59 -16.62 C:215 13.92 -11.49 O 17.55 -11.29 O 9.92 -14.70 O 21.96 -18.53 O 24.28 -6.91 O 16.67 -10.65 O 17.10 -11.89 O 17.46 -16.75 O 23.15 -10.57 C:109 18.09 -5.19 C:108 19.55 -4.98 C:208 14.38 -17.05 C:8 23.72 -13.56 C:209 15.80 -16.95 C:9 23.38 -12.02 C:14 21.96 -9.74 C:214 18.13 -16.00 C:115 20.56 -8.97 C:15 19.06 -14.87 C:102 17.03 -9.02 O 12.37 -13.93 O 20.75 -16.14 O 21.87 -8.02 C:110 17.35 -6.45 C:111 22.05 -5.65 C:211 12.00 -16.23 C:11 23.18 -16.14 C:204 14.98 -12.41 C:103 17.88 -10.20 C:212 11.34 -14.92 C:12 21.96 -17.02 C:112 22.84 -6.91 C:203 16.37 -12.06 C:3 18.06 -12.09 C:202 17.14 -13.29 C:2 19.29 -11.18 C:201 16.20 -14.39 C:1 20.59 -12.02 C:107 20.63 -5.99 C:207 13.43 -16.00 C:7 22.73 -14.70 C:101 17.88 -7.83 C:206 13.64 -14.56 C:6 21.23 -14.70 C:106 20.50 -7.46 C:205 14.87 -13.87 C:5 20.25 -13.56 C:105 19.29 -8.28 C:210 16.72 -15.76 C:10 21.96 -11.36 C:104 19.29 -9.74 C:4 18.57 -13.56 53 1 -2 54 2 -2 55 3 -2 56 4 -2 57 5 -1 58 6 -1 59 7 -1 60 8 -2 61 9 -2 62 10 -2 11 38 2 12 39 2 13 40 2 14 41 2 15 42 2 16 43 2 17 44 2 18 45 2 19 46 2 20 47 2 21 48 2 63 22 -2 64 23 -1 24 25 1 24 38 1 25 53 1 26 28 1 26 54 1 27 29 1 27 55 1 28 63 1 29 64 1 30 32 1 30 64 1 31 33 1 31 63 1 65 32 -1 66 33 -2 34 43 1 34 56 1 35 44 1 35 57 1 36 45 1 36 58 1 37 46 1 37 59 1 38 56 1 39 46 1 39 53 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(17579, 'Diversolide A', '2-Methyl-but-2-enoic 3,6,9-trimethyl-3-(2-methyl-but-2-enoyloxy)-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl ester', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:5]12[C:4]([CH3:15])=[CH:3][C:2](=O)[C:1]1=[C:10]([CH3:14])[CH2:9][C@H:8](O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH3:8004])[C@:7]3([H])[C@@:6]2([H])O[C:12](=O)[C@@:11]3([CH3:13])O[C:11001](=O)[C:11002]([CH3:11201])=[CH:11003][CH3:11004]', '[H][C@@]12C(C)=CC(=O)C1=C(C)C[C@H](OC(=O)C(C)=CC)[C@]3([H])[C@@]2([H])OC(=O)[C@@]3(C)OC(=O)C(C)=CC', '[H][C@@:48]12[C:169]([CH3:20])=[CH:136][C:195](=O)[C:129]1=[C:145]([CH3:20])[CH2:44][C@H:67](O[C:166](=O)[C:126]([CH3:20])=[CH:140][CH3:16])[C@:48]3([H])[C@@:79]2([H])O[C:173](=O)[C@@:78]3([CH3:21])O[C:167](=O)[C:127]([CH3:20])=[CH:141][CH3:16]', '35 37 H 14.29 -11.44 H 15.78 -10.71 H 16.64 -10.68 C:8004 21.91 -7.45 C:11004 22.41 -13.18 C:8201 22.02 -11.13 C:11201 20.14 -16.11 C:15 12.04 -11.61 C:14 16.21 -6.88 C:13 18.74 -12.70 O 13.63 -6.78 O 19.62 -8.30 O 20.14 -12.40 O 16.21 -15.28 C:8003 22.41 -8.76 C:11003 21.96 -14.50 C:3 12.45 -9.08 C:9 17.56 -9.01 O 19.25 -10.68 O 18.29 -14.00 O 15.04 -12.96 C:8002 21.52 -9.83 C:11002 20.59 -14.79 C:4 12.93 -10.44 C:10 16.21 -8.36 C:2 13.63 -8.18 C:8001 20.14 -9.60 C:11001 19.67 -13.73 C:12 16.21 -13.79 C:1 14.88 -9.01 C:8 17.89 -10.44 C:5 14.55 -10.44 C:6 15.49 -11.57 C:11 17.38 -12.96 C:7 16.95 -11.57 32 1 -1 33 2 -2 35 3 -2 4 15 1 5 16 1 6 22 1 7 23 1 8 24 1 9 25 1 34 10 -1 11 26 2 12 27 2 13 28 2 14 29 2 15 22 2 16 23 2 17 24 2 17 26 1 18 25 1 18 31 1 19 27 1 31 19 -2 20 28 1 34 20 -2 21 29 1 21 33 1 22 27 1 23 28 1 24 32 1 25 30 2 26 30 1 29 34 1 30 32 1 31 35 1 32 33 1 33 35 1 34 35 1', '35 37 H 14.29 -11.44 H 15.78 -10.71 H 16.64 -10.68 C 21.91 -7.45 C 22.41 -13.18 C 22.02 -11.13 C 20.14 -16.11 C 12.04 -11.61 C 16.21 -6.88 C 18.74 -12.70 O 13.63 -6.78 O 19.62 -8.30 O 20.14 -12.40 O 16.21 -15.28 C 22.41 -8.76 C 21.96 -14.50 C 12.45 -9.08 C 17.56 -9.01 O 19.25 -10.68 O 18.29 -14.00 O 15.04 -12.96 C 21.52 -9.83 C 20.59 -14.79 C 12.93 -10.44 C 16.21 -8.36 C 13.63 -8.18 C 20.14 -9.60 C 19.67 -13.73 C 16.21 -13.79 C 14.88 -9.01 C 17.89 -10.44 C 14.55 -10.44 C 15.49 -11.57 C 17.38 -12.96 C 16.95 -11.57 32 1 -1 33 2 -2 35 3 -2 4 15 1 5 16 1 6 22 1 7 23 1 8 24 1 9 25 1 34 10 -1 11 26 2 12 27 2 13 28 2 14 29 2 15 22 2 16 23 2 17 24 2 17 26 1 18 25 1 18 31 1 19 27 1 31 19 -2 20 28 1 34 20 -2 21 29 1 21 33 1 22 27 1 23 28 1 24 32 1 25 30 2 26 30 1 29 34 1 30 32 1 31 35 1 32 33 1 33 35 1 34 35 1', '35 37 H 14.29 -11.44 H 15.78 -10.71 H 16.64 -10.68 C:16 21.91 -7.45 C:16 22.41 -13.18 C:20 22.02 -11.13 C:20 20.14 -16.11 C:20 12.04 -11.61 C:20 16.21 -6.88 C:21 18.74 -12.70 O 13.63 -6.78 O 19.62 -8.30 O 20.14 -12.40 O 16.21 -15.28 C:140 22.41 -8.76 C:141 21.96 -14.50 C:136 12.45 -9.08 C:44 17.56 -9.01 O 19.25 -10.68 O 18.29 -14.00 O 15.04 -12.96 C:126 21.52 -9.83 C:127 20.59 -14.79 C:169 12.93 -10.44 C:145 16.21 -8.36 C:195 13.63 -8.18 C:166 20.14 -9.60 C:167 19.67 -13.73 C:173 16.21 -13.79 C:129 14.88 -9.01 C:67 17.89 -10.44 C:48 14.55 -10.44 C:79 15.49 -11.57 C:78 17.38 -12.96 C:48 16.95 -11.57 32 1 -1 33 2 -2 35 3 -2 4 15 1 5 16 1 6 22 1 7 23 1 8 24 1 9 25 1 34 10 -1 11 26 2 12 27 2 13 28 2 14 29 2 15 22 2 16 23 2 17 24 2 17 26 1 18 25 1 18 31 1 19 27 1 31 19 -2 20 28 1 34 20 -2 21 29 1 21 33 1 22 27 1 23 28 1 24 32 1 25 30 2 26 30 1 29 34 1 30 32 1 31 35 1 32 33 1 33 35 1 34 35 1', 'C25H30O7', 442.287, 'C', 'ph08_2753_1', 4419, '', '', '1', 47, NULL, NULL),
(17580, 'Diversolide B', '2-Methyl-but-2-enoic 3,6,9-trimethyl-3-(3-methyl-but-2-enoyloxy)-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl ester', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:5]12[C:4]([CH3:15])=[CH:3][C:2](=O)[C:1]1=[C:10]([CH3:14])[CH2:9][C@H:8](O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH3:8004])[C@:7]3([H])[C@@:6]2([H])O[C:12](=O)[C@@:11]3([CH3:13])O[C:11001](=O)[CH:11002]=[C:11003]([CH3:11301])[CH3:11004]', '[H][C@@]12C(C)=CC(=O)C1=C(C)C[C@H](OC(=O)C(C)=CC)[C@]3([H])[C@@]2([H])OC(=O)[C@@]3(C)OC(=O)C=C(C)C', '[H][C@@:48]12[C:169]([CH3:20])=[CH:136][C:195](=O)[C:129]1=[C:145]([CH3:20])[CH2:44][C@H:67](O[C:166](=O)[C:127]([CH3:20])=[CH:142][CH3:16])[C@:48]3([H])[C@@:79]2([H])O[C:174](=O)[C@@:78]3([CH3:21])O[C:165](=O)[CH:114]=[C:161]([CH3:28])[CH3:20]', '35 37 H 14.06 -11.72 H 15.55 -10.99 H 16.41 -10.96 C:8004 21.67 -7.73 C:11301 22.65 -15.82 C:11004 22.17 -13.46 C:8201 21.78 -11.41 C:15 11.81 -11.89 C:14 15.98 -7.16 C:13 18.51 -12.98 O 19.91 -12.68 O 13.40 -7.06 O 19.39 -8.58 O 15.98 -15.56 C:8003 22.17 -9.04 C:11002 20.36 -15.07 C:3 12.22 -9.36 C:9 17.33 -9.29 O 19.02 -10.96 O 18.06 -14.28 O 14.81 -13.24 C:11003 21.72 -14.78 C:8002 21.29 -10.11 C:11001 19.44 -14.01 C:4 12.70 -10.72 C:10 15.98 -8.64 C:2 13.40 -8.46 C:8001 19.91 -9.88 C:12 15.98 -14.07 C:1 14.65 -9.29 C:8 17.66 -10.72 C:5 14.32 -10.72 C:6 15.26 -11.85 C:11 17.15 -13.24 C:7 16.72 -11.85 32 1 -1 33 2 -2 35 3 -2 4 15 1 5 22 1 6 22 1 7 23 1 8 25 1 9 26 1 34 10 -1 11 24 2 12 27 2 13 28 2 14 29 2 15 23 2 16 22 2 16 24 1 17 25 2 17 27 1 18 26 1 18 31 1 19 28 1 31 19 -2 20 24 1 34 20 -2 21 29 1 21 33 1 23 28 1 25 32 1 26 30 2 27 30 1 29 34 1 30 32 1 31 35 1 32 33 1 33 35 1 34 35 1', '35 37 H 14.06 -11.72 H 15.55 -10.99 H 16.41 -10.96 C 21.67 -7.73 C 22.65 -15.82 C 22.17 -13.46 C 21.78 -11.41 C 11.81 -11.89 C 15.98 -7.16 C 18.51 -12.98 O 19.91 -12.68 O 13.40 -7.06 O 19.39 -8.58 O 15.98 -15.56 C 22.17 -9.04 C 20.36 -15.07 C 12.22 -9.36 C 17.33 -9.29 O 19.02 -10.96 O 18.06 -14.28 O 14.81 -13.24 C 21.72 -14.78 C 21.29 -10.11 C 19.44 -14.01 C 12.70 -10.72 C 15.98 -8.64 C 13.40 -8.46 C 19.91 -9.88 C 15.98 -14.07 C 14.65 -9.29 C 17.66 -10.72 C 14.32 -10.72 C 15.26 -11.85 C 17.15 -13.24 C 16.72 -11.85 32 1 -1 33 2 -2 35 3 -2 4 15 1 5 22 1 6 22 1 7 23 1 8 25 1 9 26 1 34 10 -1 11 24 2 12 27 2 13 28 2 14 29 2 15 23 2 16 22 2 16 24 1 17 25 2 17 27 1 18 26 1 18 31 1 19 28 1 31 19 -2 20 24 1 34 20 -2 21 29 1 21 33 1 23 28 1 25 32 1 26 30 2 27 30 1 29 34 1 30 32 1 31 35 1 32 33 1 33 35 1 34 35 1', '35 37 H 14.06 -11.72 H 15.55 -10.99 H 16.41 -10.96 C:16 21.67 -7.73 C:28 22.65 -15.82 C:20 22.17 -13.46 C:20 21.78 -11.41 C:20 11.81 -11.89 C:20 15.98 -7.16 C:21 18.51 -12.98 O 19.91 -12.68 O 13.40 -7.06 O 19.39 -8.58 O 15.98 -15.56 C:142 22.17 -9.04 C:114 20.36 -15.07 C:136 12.22 -9.36 C:44 17.33 -9.29 O 19.02 -10.96 O 18.06 -14.28 O 14.81 -13.24 C:161 21.72 -14.78 C:127 21.29 -10.11 C:165 19.44 -14.01 C:169 12.70 -10.72 C:145 15.98 -8.64 C:195 13.40 -8.46 C:166 19.91 -9.88 C:174 15.98 -14.07 C:129 14.65 -9.29 C:67 17.66 -10.72 C:48 14.32 -10.72 C:79 15.26 -11.85 C:78 17.15 -13.24 C:48 16.72 -11.85 32 1 -1 33 2 -2 35 3 -2 4 15 1 5 22 1 6 22 1 7 23 1 8 25 1 9 26 1 34 10 -1 11 24 2 12 27 2 13 28 2 14 29 2 15 23 2 16 22 2 16 24 1 17 25 2 17 27 1 18 26 1 18 31 1 19 28 1 31 19 -2 20 24 1 34 20 -2 21 29 1 21 33 1 23 28 1 25 32 1 26 30 2 27 30 1 29 34 1 30 32 1 31 35 1 32 33 1 33 35 1 34 35 1', 'C25H30O7', 442.287, 'C', 'ph08_2753_2', 4419, '', '', '1', 47, NULL, NULL),
(17581, 'Diversolide C', 'Benzoic acid 3,6,9-trimethyl-3-(3-methyl-but-2-enoyloxy)-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydro-azuleno[4,5-b]furan-4-yl ester', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:5]13[C:4]([CH3:15])=[CH:3][C:2](=O)[C:1]1=[C:10]([CH3:14])[CH2:9][C@H:8](O[C:8001](=O)[c:8002]2[cH:8007][cH:8006][cH:8005][cH:8004][cH:8003]2)[C@@:7]4([H])[C@:11]([CH3:13])(O[C:11001](=O)[CH:11002]=[C:11003]([CH3:11004])[CH3:11301])[C:12](=O)O[C@@:6]34[H]', '[H][C@@]13C(C)=CC(=O)C1=C(C)C[C@H](OC(=O)c2ccccc2)[C@@]4([H])[C@](C)(OC(=O)C=C(C)C)C(=O)O[C@@]34[H]', '[H][C@@:48]13[C:169]([CH3:20])=[CH:136][C:195](=O)[C:129]1=[C:145]([CH3:20])[CH2:44][C@H:68](O[C:165](=O)[c:130]2[cH:130][cH:129][cH:134][cH:129][cH:130]2)[C@@:47]4([H])[C@:78]([CH3:21])(O[C:165](=O)[CH:114]=[C:161]([CH3:21])[CH3:28])[C:173](=O)O[C@@:78]34[H]', '37 40 H 13.34 -11.72 H 14.83 -11.00 H 15.69 -10.97 C:11004 21.46 -13.47 C:11301 21.94 -15.83 C:15 11.09 -11.89 C:14 15.26 -7.17 C:13 17.79 -12.99 O 19.19 -12.69 O 12.68 -7.07 O 18.67 -8.59 O 15.26 -15.57 C:11002 19.64 -15.08 C:3 11.50 -9.37 C:8005 23.35 -10.58 C:8006 22.46 -11.65 C:8004 22.85 -9.27 C:8007 21.07 -11.42 C:8003 21.46 -9.04 C:9 16.61 -9.30 O 18.30 -10.97 O 17.34 -14.29 O 14.09 -13.25 C:11003 21.01 -14.79 C:11001 18.72 -14.02 C:4 11.98 -10.73 C:2 12.68 -8.47 C:10 15.26 -8.65 C:8001 19.19 -9.89 C:12 15.26 -14.08 C:1 13.93 -9.30 C:8002 20.58 -10.12 C:8 16.94 -10.73 C:5 13.60 -10.73 C:11 16.43 -13.25 C:6 14.54 -11.85 C:7 16.00 -11.85 34 1 -1 36 2 -2 37 3 -2 4 24 1 5 24 1 6 26 1 7 28 1 35 8 -1 9 25 2 10 27 2 11 29 2 12 30 2 13 24 2 13 25 1 14 26 2 14 27 1 15 16 1 15 17 2 16 18 2 17 19 1 18 32 1 19 32 2 20 28 1 20 33 1 21 29 1 33 21 -2 22 25 1 35 22 -2 23 30 1 23 36 1 26 34 1 27 31 1 28 31 2 29 32 1 30 35 1 31 34 1 33 37 1 34 36 1 35 37 1 36 37 1', '37 40 H 13.34 -11.72 H 14.83 -11.00 H 15.69 -10.97 C 21.46 -13.47 C 21.94 -15.83 C 11.09 -11.89 C 15.26 -7.17 C 17.79 -12.99 O 19.19 -12.69 O 12.68 -7.07 O 18.67 -8.59 O 15.26 -15.57 C 19.64 -15.08 C 11.50 -9.37 C 23.35 -10.58 C 22.46 -11.65 C 22.85 -9.27 C 21.07 -11.42 C 21.46 -9.04 C 16.61 -9.30 O 18.30 -10.97 O 17.34 -14.29 O 14.09 -13.25 C 21.01 -14.79 C 18.72 -14.02 C 11.98 -10.73 C 12.68 -8.47 C 15.26 -8.65 C 19.19 -9.89 C 15.26 -14.08 C 13.93 -9.30 C 20.58 -10.12 C 16.94 -10.73 C 13.60 -10.73 C 16.43 -13.25 C 14.54 -11.85 C 16.00 -11.85 34 1 -1 36 2 -2 37 3 -2 4 24 1 5 24 1 6 26 1 7 28 1 35 8 -1 9 25 2 10 27 2 11 29 2 12 30 2 13 24 2 13 25 1 14 26 2 14 27 1 15 16 1 15 17 2 16 18 2 17 19 1 18 32 1 19 32 2 20 28 1 20 33 1 21 29 1 33 21 -2 22 25 1 35 22 -2 23 30 1 23 36 1 26 34 1 27 31 1 28 31 2 29 32 1 30 35 1 31 34 1 33 37 1 34 36 1 35 37 1 36 37 1', '37 40 H 13.34 -11.72 H 14.83 -11.00 H 15.69 -10.97 C:21 21.46 -13.47 C:28 21.94 -15.83 C:20 11.09 -11.89 C:20 15.26 -7.17 C:21 17.79 -12.99 O 19.19 -12.69 O 12.68 -7.07 O 18.67 -8.59 O 15.26 -15.57 C:114 19.64 -15.08 C:136 11.50 -9.37 C:134 23.35 -10.58 C:129 22.46 -11.65 C:129 22.85 -9.27 C:130 21.07 -11.42 C:130 21.46 -9.04 C:44 16.61 -9.30 O 18.30 -10.97 O 17.34 -14.29 O 14.09 -13.25 C:161 21.01 -14.79 C:165 18.72 -14.02 C:169 11.98 -10.73 C:195 12.68 -8.47 C:145 15.26 -8.65 C:165 19.19 -9.89 C:173 15.26 -14.08 C:129 13.93 -9.30 C:130 20.58 -10.12 C:68 16.94 -10.73 C:48 13.60 -10.73 C:78 16.43 -13.25 C:78 14.54 -11.85 C:47 16.00 -11.85 34 1 -1 36 2 -2 37 3 -2 4 24 1 5 24 1 6 26 1 7 28 1 35 8 -1 9 25 2 10 27 2 11 29 2 12 30 2 13 24 2 13 25 1 14 26 2 14 27 1 15 16 1 15 17 2 16 18 2 17 19 1 18 32 1 19 32 2 20 28 1 20 33 1 21 29 1 33 21 -2 22 25 1 35 22 -2 23 30 1 23 36 1 26 34 1 27 31 1 28 31 2 29 32 1 30 35 1 31 34 1 33 37 1 34 36 1 35 37 1 36 37 1', 'C27H28O7', 464.309, 'C', 'ph08_2753_3', 4419, '', '', '1', 47, NULL, NULL),
(17582, 'Diversolide D', 'Benzoic acid 3-acetoxy-3,6,9-trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydro-azuleno[4,5-b]furan-4-yl ester', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:5]13[C:4]([CH3:15])=[CH:3][C:2](=O)[C:1]1=[C:10]([CH3:14])[CH2:9][C@H:8](O[C:8001](=O)[c:8002]2[cH:8003][cH:8004][cH:8005][cH:8006][cH:8007]2)[C@@:7]4([H])[C@:11]([CH3:13])(O[C:11001]([CH3:11002])=O)[C:12](=O)O[C@@:6]34[H]', '[H][C@@]13C(C)=CC(=O)C1=C(C)C[C@H](OC(=O)c2ccccc2)[C@@]4([H])[C@](C)(OC(C)=O)C(=O)O[C@@]34[H]', '[H][C@@:48]13[C:169]([CH3:20])=[CH:136][C:195](=O)[C:129]1=[C:145]([CH3:20])[CH2:44][C@H:68](O[C:165](=O)[c:129]2[cH:130][cH:129][cH:134][cH:129][cH:130]2)[C@@:48]4([H])[C@:78]([CH3:21])(O[C:170]([CH3:21])=O)[C:173](=O)O[C@@:78]34[H]', '34 37 H 13.39 -11.83 H 14.88 -11.11 H 15.74 -11.08 C:11002 19.69 -15.19 C:15 11.14 -12.00 C:14 15.31 -7.28 C:13 17.84 -13.10 O 19.24 -12.80 O 12.73 -7.18 O 18.72 -8.70 O 15.31 -15.68 C:3 11.55 -9.48 C:8005 23.40 -10.69 C:8004 22.90 -9.38 C:8006 22.51 -11.76 C:8003 21.51 -9.15 C:8007 21.12 -11.53 C:9 16.66 -9.41 O 18.35 -11.08 O 17.39 -14.40 O 14.14 -13.36 C:11001 18.77 -14.13 C:4 12.03 -10.84 C:2 12.73 -8.58 C:10 15.31 -8.76 C:8001 19.24 -10.00 C:12 15.31 -14.19 C:1 13.98 -9.41 C:8002 20.63 -10.23 C:8 16.99 -10.84 C:5 13.65 -10.84 C:11 16.48 -13.36 C:6 14.59 -11.96 C:7 16.05 -11.96 31 1 -1 33 2 -2 34 3 -2 4 22 1 5 23 1 6 25 1 32 7 -1 8 22 2 9 24 2 10 26 2 11 27 2 12 23 2 12 24 1 13 14 2 13 15 1 14 16 1 15 17 2 16 29 2 17 29 1 18 25 1 18 30 1 19 26 1 30 19 -2 20 22 1 32 20 -2 21 27 1 21 33 1 23 31 1 24 28 1 25 28 2 26 29 1 27 32 1 28 31 1 30 34 1 31 33 1 32 34 1 33 34 1', '34 37 H 13.39 -11.83 H 14.88 -11.11 H 15.74 -11.08 C 19.69 -15.19 C 11.14 -12.00 C 15.31 -7.28 C 17.84 -13.10 O 19.24 -12.80 O 12.73 -7.18 O 18.72 -8.70 O 15.31 -15.68 C 11.55 -9.48 C 23.40 -10.69 C 22.90 -9.38 C 22.51 -11.76 C 21.51 -9.15 C 21.12 -11.53 C 16.66 -9.41 O 18.35 -11.08 O 17.39 -14.40 O 14.14 -13.36 C 18.77 -14.13 C 12.03 -10.84 C 12.73 -8.58 C 15.31 -8.76 C 19.24 -10.00 C 15.31 -14.19 C 13.98 -9.41 C 20.63 -10.23 C 16.99 -10.84 C 13.65 -10.84 C 16.48 -13.36 C 14.59 -11.96 C 16.05 -11.96 31 1 -1 33 2 -2 34 3 -2 4 22 1 5 23 1 6 25 1 32 7 -1 8 22 2 9 24 2 10 26 2 11 27 2 12 23 2 12 24 1 13 14 2 13 15 1 14 16 1 15 17 2 16 29 2 17 29 1 18 25 1 18 30 1 19 26 1 30 19 -2 20 22 1 32 20 -2 21 27 1 21 33 1 23 31 1 24 28 1 25 28 2 26 29 1 27 32 1 28 31 1 30 34 1 31 33 1 32 34 1 33 34 1', '34 37 H 13.39 -11.83 H 14.88 -11.11 H 15.74 -11.08 C:21 19.69 -15.19 C:20 11.14 -12.00 C:20 15.31 -7.28 C:21 17.84 -13.10 O 19.24 -12.80 O 12.73 -7.18 O 18.72 -8.70 O 15.31 -15.68 C:136 11.55 -9.48 C:134 23.40 -10.69 C:129 22.90 -9.38 C:129 22.51 -11.76 C:130 21.51 -9.15 C:130 21.12 -11.53 C:44 16.66 -9.41 O 18.35 -11.08 O 17.39 -14.40 O 14.14 -13.36 C:170 18.77 -14.13 C:169 12.03 -10.84 C:195 12.73 -8.58 C:145 15.31 -8.76 C:165 19.24 -10.00 C:173 15.31 -14.19 C:129 13.98 -9.41 C:129 20.63 -10.23 C:68 16.99 -10.84 C:48 13.65 -10.84 C:78 16.48 -13.36 C:78 14.59 -11.96 C:48 16.05 -11.96 31 1 -1 33 2 -2 34 3 -2 4 22 1 5 23 1 6 25 1 32 7 -1 8 22 2 9 24 2 10 26 2 11 27 2 12 23 2 12 24 1 13 14 2 13 15 1 14 16 1 15 17 2 16 29 2 17 29 1 18 25 1 18 30 1 19 26 1 30 19 -2 20 22 1 32 20 -2 21 27 1 21 33 1 23 31 1 24 28 1 25 28 2 26 29 1 27 32 1 28 31 1 30 34 1 31 33 1 32 34 1 33 34 1', 'C24H24O7', 424.276, 'C', 'ph08_2753_4', 4419, '', '', '1', 47, NULL, NULL),
(17583, 'Diversolide E', '3,4-Dimethoxy-benzoic acid 3,6,9-trimethyl-3-(2-methyl-but-2-enoyloxy)-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl ester', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:5]13[C:4]([CH3:15])=[CH:3][C:2](=O)[C:1]1=[C:10]([CH3:14])[CH2:9][C@H:8](O[C:8001](=O)[c:8002]2[cH:8007][cH:8006][c:8005](O[CH3:8501])[c:8004](O[CH3:8401])[cH:8003]2)[C@@:7]4([H])[C@:11]([CH3:13])(O[C:11001](=O)[C:11002]([CH3:11201])=[CH:11003][CH3:11004])[C:12](=O)O[C@@:6]34[H]', '[H][C@@]13C(C)=CC(=O)C1=C(C)C[C@H](OC(=O)c2ccc(OC)c(OC)c2)[C@@]4([H])[C@](C)(OC(=O)C(C)=CC)C(=O)O[C@@]34[H]', '[H][C@@:48]13[C:171]([CH3:20])=[CH:136][C:195](=O)[C:130]1=[C:145]([CH3:20])[CH2:44][C@H:69](O[C:166](=O)[c:123]2[cH:125][cH:112][c:155](O[CH3:56])[c:150](O[CH3:56])[cH:113]2)[C@@:48]4([H])[C@:79]([CH3:21])(O[C:167](=O)[C:128]([CH3:20])=[CH:141][CH3:16])[C:174](=O)O[C@@:79]34[H]', '41 44 H 12.44 -11.27 H 13.93 -10.55 H 14.79 -10.52 C:11004 16.91 -16.22 C:8501 24.30 -11.68 C:8401 24.21 -7.97 C:11201 20.11 -14.37 C:15 10.19 -11.44 C:14 14.36 -6.72 C:13 16.91 -12.54 O 11.78 -6.62 O 18.28 -12.24 O 17.77 -8.14 O 14.36 -15.12 C:11003 18.28 -15.95 C:3 10.60 -8.92 C:8007 20.16 -10.97 C:8006 21.55 -11.20 C:8003 20.55 -8.59 C:9 15.71 -8.85 O 23.82 -10.37 O 22.83 -7.74 O 17.40 -10.52 O 16.44 -13.84 O 13.19 -12.80 C:11002 18.74 -14.63 C:4 11.08 -10.28 C:2 11.78 -8.02 C:10 14.36 -8.20 C:11001 17.82 -13.57 C:8001 18.28 -9.44 C:12 14.36 -13.63 C:1 13.03 -8.85 C:8002 19.68 -9.67 C:8005 22.44 -10.13 C:8004 21.94 -8.82 C:8 16.04 -10.28 C:5 12.70 -10.28 C:11 15.53 -12.80 C:6 13.64 -11.40 C:7 15.10 -11.40 38 1 -1 40 2 -2 41 3 -2 4 15 1 5 21 1 6 22 1 7 26 1 8 27 1 9 29 1 39 10 -1 11 28 2 12 30 2 13 31 2 14 32 2 15 26 2 16 27 2 16 28 1 17 18 2 17 34 1 18 35 1 19 34 2 19 36 1 20 29 1 20 37 1 21 35 1 22 36 1 23 31 1 37 23 -2 24 30 1 39 24 -2 25 32 1 25 40 1 26 30 1 27 38 1 28 33 1 29 33 2 31 34 1 32 39 1 33 38 1 35 36 2 37 41 1 38 40 1 39 41 1 40 41 1', '41 44 H 12.44 -11.27 H 13.93 -10.55 H 14.79 -10.52 C 16.91 -16.22 C 24.30 -11.68 C 24.21 -7.97 C 20.11 -14.37 C 10.19 -11.44 C 14.36 -6.72 C 16.91 -12.54 O 11.78 -6.62 O 18.28 -12.24 O 17.77 -8.14 O 14.36 -15.12 C 18.28 -15.95 C 10.60 -8.92 C 20.16 -10.97 C 21.55 -11.20 C 20.55 -8.59 C 15.71 -8.85 O 23.82 -10.37 O 22.83 -7.74 O 17.40 -10.52 O 16.44 -13.84 O 13.19 -12.80 C 18.74 -14.63 C 11.08 -10.28 C 11.78 -8.02 C 14.36 -8.20 C 17.82 -13.57 C 18.28 -9.44 C 14.36 -13.63 C 13.03 -8.85 C 19.68 -9.67 C 22.44 -10.13 C 21.94 -8.82 C 16.04 -10.28 C 12.70 -10.28 C 15.53 -12.80 C 13.64 -11.40 C 15.10 -11.40 38 1 -1 40 2 -2 41 3 -2 4 15 1 5 21 1 6 22 1 7 26 1 8 27 1 9 29 1 39 10 -1 11 28 2 12 30 2 13 31 2 14 32 2 15 26 2 16 27 2 16 28 1 17 18 2 17 34 1 18 35 1 19 34 2 19 36 1 20 29 1 20 37 1 21 35 1 22 36 1 23 31 1 37 23 -2 24 30 1 39 24 -2 25 32 1 25 40 1 26 30 1 27 38 1 28 33 1 29 33 2 31 34 1 32 39 1 33 38 1 35 36 2 37 41 1 38 40 1 39 41 1 40 41 1', '41 44 H 12.44 -11.27 H 13.93 -10.55 H 14.79 -10.52 C:16 16.91 -16.22 C:56 24.30 -11.68 C:56 24.21 -7.97 C:20 20.11 -14.37 C:20 10.19 -11.44 C:20 14.36 -6.72 C:21 16.91 -12.54 O 11.78 -6.62 O 18.28 -12.24 O 17.77 -8.14 O 14.36 -15.12 C:141 18.28 -15.95 C:136 10.60 -8.92 C:125 20.16 -10.97 C:112 21.55 -11.20 C:113 20.55 -8.59 C:44 15.71 -8.85 O 23.82 -10.37 O 22.83 -7.74 O 17.40 -10.52 O 16.44 -13.84 O 13.19 -12.80 C:128 18.74 -14.63 C:171 11.08 -10.28 C:195 11.78 -8.02 C:145 14.36 -8.20 C:167 17.82 -13.57 C:166 18.28 -9.44 C:174 14.36 -13.63 C:130 13.03 -8.85 C:123 19.68 -9.67 C:155 22.44 -10.13 C:150 21.94 -8.82 C:69 16.04 -10.28 C:48 12.70 -10.28 C:79 15.53 -12.80 C:79 13.64 -11.40 C:48 15.10 -11.40 38 1 -1 40 2 -2 41 3 -2 4 15 1 5 21 1 6 22 1 7 26 1 8 27 1 9 29 1 39 10 -1 11 28 2 12 30 2 13 31 2 14 32 2 15 26 2 16 27 2 16 28 1 17 18 2 17 34 1 18 35 1 19 34 2 19 36 1 20 29 1 20 37 1 21 35 1 22 36 1 23 31 1 37 23 -2 24 30 1 39 24 -2 25 32 1 25 40 1 26 30 1 27 38 1 28 33 1 29 33 2 31 34 1 32 39 1 33 38 1 35 36 2 37 41 1 38 40 1 39 41 1 40 41 1', 'C29H32O9', 524.329, 'C', 'ph08_2753_5', 4419, '', '', '1', 47, NULL, NULL),
(17584, 'Diversolide F', '3,4-Dimethoxy-benzoic acid 3,6,9-trimethyl-3-(3-methyl-but-2-enoyloxy)-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl ester', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:5]13[C:4]([CH3:15])=[CH:3][C:2](=O)[C:1]1=[C:10]([CH3:14])[CH2:9][C@H:8](O[C:8001](=O)[c:8002]2[cH:8007][cH:8006][c:8005](O[CH3:8501])[c:8004](O[CH3:8401])[cH:8003]2)[C@@:7]4([H])[C@:11]([CH3:13])(O[C:11001](=O)[CH:11002]=[C:11003]([CH3:11004])[CH3:11005])[C:12](=O)O[C@@:6]34[H]', '[H][C@@]13C(C)=CC(=O)C1=C(C)C[C@H](OC(=O)c2ccc(OC)c(OC)c2)[C@@]4([H])[C@](C)(OC(=O)C=C(C)C)C(=O)O[C@@]34[H]', '[H][C@@:48]13[C:171]([CH3:20])=[CH:136][C:195](=O)[C:130]1=[C:145]([CH3:20])[CH2:44][C@H:69](O[C:166](=O)[c:123]2[cH:125][cH:112][c:155](O[CH3:56])[c:150](O[CH3:56])[cH:113]2)[C@@:48]4([H])[C@:78]([CH3:21])(O[C:166](=O)[CH:115]=[C:161]([CH3:20])[CH3:27])[C:174](=O)O[C@@:79]34[H]', '41 44 H 12.44 -11.66 H 13.93 -10.94 H 14.79 -10.91 C:8501 24.30 -12.07 C:8401 24.21 -8.36 C:11004 20.58 -13.44 C:11005 21.02 -15.83 C:15 10.19 -11.83 C:14 14.36 -7.11 C:13 16.91 -12.93 O 18.28 -12.63 O 11.78 -7.01 O 17.77 -8.53 O 14.36 -15.51 C:11002 18.74 -15.02 C:3 10.60 -9.31 C:8007 20.16 -11.36 C:8006 21.55 -11.59 C:8003 20.55 -8.98 C:9 15.71 -9.24 O 23.82 -10.76 O 22.83 -8.13 O 17.40 -10.91 O 16.44 -14.23 O 13.19 -13.19 C:11003 20.11 -14.76 C:11001 17.82 -13.96 C:4 11.08 -10.67 C:2 11.78 -8.41 C:10 14.36 -8.59 C:8001 18.28 -9.83 C:12 14.36 -14.02 C:1 13.03 -9.24 C:8002 19.68 -10.06 C:8005 22.44 -10.52 C:8004 21.94 -9.21 C:8 16.04 -10.67 C:5 12.70 -10.67 C:11 15.53 -13.19 C:6 13.64 -11.79 C:7 15.10 -11.79 38 1 -1 40 2 -2 41 3 -2 4 21 1 5 22 1 6 26 1 7 26 1 8 28 1 9 30 1 39 10 -1 11 27 2 12 29 2 13 31 2 14 32 2 15 26 2 15 27 1 16 28 2 16 29 1 17 18 2 17 34 1 18 35 1 19 34 2 19 36 1 20 30 1 20 37 1 21 35 1 22 36 1 23 31 1 37 23 -2 24 27 1 39 24 -2 25 32 1 25 40 1 28 38 1 29 33 1 30 33 2 31 34 1 32 39 1 33 38 1 35 36 2 37 41 1 38 40 1 39 41 1 40 41 1', '41 44 H 12.44 -11.66 H 13.93 -10.94 H 14.79 -10.91 C 24.30 -12.07 C 24.21 -8.36 C 20.58 -13.44 C 21.02 -15.83 C 10.19 -11.83 C 14.36 -7.11 C 16.91 -12.93 O 18.28 -12.63 O 11.78 -7.01 O 17.77 -8.53 O 14.36 -15.51 C 18.74 -15.02 C 10.60 -9.31 C 20.16 -11.36 C 21.55 -11.59 C 20.55 -8.98 C 15.71 -9.24 O 23.82 -10.76 O 22.83 -8.13 O 17.40 -10.91 O 16.44 -14.23 O 13.19 -13.19 C 20.11 -14.76 C 17.82 -13.96 C 11.08 -10.67 C 11.78 -8.41 C 14.36 -8.59 C 18.28 -9.83 C 14.36 -14.02 C 13.03 -9.24 C 19.68 -10.06 C 22.44 -10.52 C 21.94 -9.21 C 16.04 -10.67 C 12.70 -10.67 C 15.53 -13.19 C 13.64 -11.79 C 15.10 -11.79 38 1 -1 40 2 -2 41 3 -2 4 21 1 5 22 1 6 26 1 7 26 1 8 28 1 9 30 1 39 10 -1 11 27 2 12 29 2 13 31 2 14 32 2 15 26 2 15 27 1 16 28 2 16 29 1 17 18 2 17 34 1 18 35 1 19 34 2 19 36 1 20 30 1 20 37 1 21 35 1 22 36 1 23 31 1 37 23 -2 24 27 1 39 24 -2 25 32 1 25 40 1 28 38 1 29 33 1 30 33 2 31 34 1 32 39 1 33 38 1 35 36 2 37 41 1 38 40 1 39 41 1 40 41 1', '41 44 H 12.44 -11.66 H 13.93 -10.94 H 14.79 -10.91 C:56 24.30 -12.07 C:56 24.21 -8.36 C:20 20.58 -13.44 C:27 21.02 -15.83 C:20 10.19 -11.83 C:20 14.36 -7.11 C:21 16.91 -12.93 O 18.28 -12.63 O 11.78 -7.01 O 17.77 -8.53 O 14.36 -15.51 C:115 18.74 -15.02 C:136 10.60 -9.31 C:125 20.16 -11.36 C:112 21.55 -11.59 C:113 20.55 -8.98 C:44 15.71 -9.24 O 23.82 -10.76 O 22.83 -8.13 O 17.40 -10.91 O 16.44 -14.23 O 13.19 -13.19 C:161 20.11 -14.76 C:166 17.82 -13.96 C:171 11.08 -10.67 C:195 11.78 -8.41 C:145 14.36 -8.59 C:166 18.28 -9.83 C:174 14.36 -14.02 C:130 13.03 -9.24 C:123 19.68 -10.06 C:155 22.44 -10.52 C:150 21.94 -9.21 C:69 16.04 -10.67 C:48 12.70 -10.67 C:78 15.53 -13.19 C:79 13.64 -11.79 C:48 15.10 -11.79 38 1 -1 40 2 -2 41 3 -2 4 21 1 5 22 1 6 26 1 7 26 1 8 28 1 9 30 1 39 10 -1 11 27 2 12 29 2 13 31 2 14 32 2 15 26 2 15 27 1 16 28 2 16 29 1 17 18 2 17 34 1 18 35 1 19 34 2 19 36 1 20 30 1 20 37 1 21 35 1 22 36 1 23 31 1 37 23 -2 24 27 1 39 24 -2 25 32 1 25 40 1 28 38 1 29 33 1 30 33 2 31 34 1 32 39 1 33 38 1 35 36 2 37 41 1 38 40 1 39 41 1 40 41 1', 'C29H32O9', 524.329, 'C', 'ph08_2753_6', 4419, '', '', '1', 47, NULL, NULL),
(17585, 'Diversolide G', '3,4-Dimethoxy-benzoic acid 3-acetoxy-3,6,9-trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydro-azuleno[4,5-b]furan-4-yl ester', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:5]13[C:4]([CH3:15])=[CH:3][C:2](=O)[C:1]1=[C:10]([CH3:14])[CH2:9][C@H:8](O[C:8001](=O)[c:8002]2[cH:8007][cH:8006][c:8005](O[CH3:8501])[c:8004](O[CH3:8401])[cH:8003]2)[C@@:7]4([H])[C@:11]([CH3:13])(O[C:11001]([CH3:11002])=O)[C:12](=O)O[C@@:6]34[H]', '[H][C@@]13C(C)=CC(=O)C1=C(C)C[C@H](OC(=O)c2ccc(OC)c(OC)c2)[C@@]4([H])[C@](C)(OC(C)=O)C(=O)O[C@@]34[H]', '[H][C@@:48]13[C:169]([CH3:20])=[CH:136][C:195](=O)[C:129]1=[C:145]([CH3:20])[CH2:44][C@H:68](O[C:165](=O)[c:122]2[cH:124][cH:110][c:154](O[CH3:56])[c:149](O[CH3:56])[cH:112]2)[C@@:48]4([H])[C@:78]([CH3:21])(O[C:170]([CH3:21])=O)[C:173](=O)O[C@@:79]34[H]', '38 41 H 12.44 -11.83 H 13.93 -11.11 H 14.79 -11.08 C:8501 24.30 -12.24 C:8401 24.21 -8.53 C:11002 18.74 -15.19 C:15 10.19 -12.00 C:14 14.36 -7.28 C:13 16.91 -13.10 O 18.28 -12.80 O 11.78 -7.18 O 17.77 -8.70 O 14.36 -15.68 C:3 10.60 -9.48 C:8007 20.16 -11.53 C:8006 21.55 -11.76 C:8003 20.55 -9.15 C:9 15.71 -9.41 O 23.82 -10.93 O 22.83 -8.30 O 17.40 -11.08 O 16.44 -14.40 O 13.19 -13.36 C:11001 17.82 -14.13 C:4 11.08 -10.84 C:2 11.78 -8.58 C:10 14.36 -8.76 C:8001 18.28 -10.00 C:12 14.36 -14.19 C:1 13.03 -9.41 C:8002 19.68 -10.23 C:8005 22.44 -10.69 C:8004 21.94 -9.38 C:8 16.04 -10.84 C:5 12.70 -10.84 C:11 15.53 -13.36 C:6 13.64 -11.96 C:7 15.10 -11.96 35 1 -1 37 2 -2 38 3 -2 4 19 1 5 20 1 6 24 1 7 25 1 8 27 1 36 9 -1 10 24 2 11 26 2 12 28 2 13 29 2 14 25 2 14 26 1 15 16 2 15 31 1 16 32 1 17 31 2 17 33 1 18 27 1 18 34 1 19 32 1 20 33 1 21 28 1 34 21 -2 22 24 1 36 22 -2 23 29 1 23 37 1 25 35 1 26 30 1 27 30 2 28 31 1 29 36 1 30 35 1 32 33 2 34 38 1 35 37 1 36 38 1 37 38 1', '38 41 H 12.44 -11.83 H 13.93 -11.11 H 14.79 -11.08 C 24.30 -12.24 C 24.21 -8.53 C 18.74 -15.19 C 10.19 -12.00 C 14.36 -7.28 C 16.91 -13.10 O 18.28 -12.80 O 11.78 -7.18 O 17.77 -8.70 O 14.36 -15.68 C 10.60 -9.48 C 20.16 -11.53 C 21.55 -11.76 C 20.55 -9.15 C 15.71 -9.41 O 23.82 -10.93 O 22.83 -8.30 O 17.40 -11.08 O 16.44 -14.40 O 13.19 -13.36 C 17.82 -14.13 C 11.08 -10.84 C 11.78 -8.58 C 14.36 -8.76 C 18.28 -10.00 C 14.36 -14.19 C 13.03 -9.41 C 19.68 -10.23 C 22.44 -10.69 C 21.94 -9.38 C 16.04 -10.84 C 12.70 -10.84 C 15.53 -13.36 C 13.64 -11.96 C 15.10 -11.96 35 1 -1 37 2 -2 38 3 -2 4 19 1 5 20 1 6 24 1 7 25 1 8 27 1 36 9 -1 10 24 2 11 26 2 12 28 2 13 29 2 14 25 2 14 26 1 15 16 2 15 31 1 16 32 1 17 31 2 17 33 1 18 27 1 18 34 1 19 32 1 20 33 1 21 28 1 34 21 -2 22 24 1 36 22 -2 23 29 1 23 37 1 25 35 1 26 30 1 27 30 2 28 31 1 29 36 1 30 35 1 32 33 2 34 38 1 35 37 1 36 38 1 37 38 1', '38 41 H 12.44 -11.83 H 13.93 -11.11 H 14.79 -11.08 C:56 24.30 -12.24 C:56 24.21 -8.53 C:21 18.74 -15.19 C:20 10.19 -12.00 C:20 14.36 -7.28 C:21 16.91 -13.10 O 18.28 -12.80 O 11.78 -7.18 O 17.77 -8.70 O 14.36 -15.68 C:136 10.60 -9.48 C:124 20.16 -11.53 C:110 21.55 -11.76 C:112 20.55 -9.15 C:44 15.71 -9.41 O 23.82 -10.93 O 22.83 -8.30 O 17.40 -11.08 O 16.44 -14.40 O 13.19 -13.36 C:170 17.82 -14.13 C:169 11.08 -10.84 C:195 11.78 -8.58 C:145 14.36 -8.76 C:165 18.28 -10.00 C:173 14.36 -14.19 C:129 13.03 -9.41 C:122 19.68 -10.23 C:154 22.44 -10.69 C:149 21.94 -9.38 C:68 16.04 -10.84 C:48 12.70 -10.84 C:78 15.53 -13.36 C:79 13.64 -11.96 C:48 15.10 -11.96 35 1 -1 37 2 -2 38 3 -2 4 19 1 5 20 1 6 24 1 7 25 1 8 27 1 36 9 -1 10 24 2 11 26 2 12 28 2 13 29 2 14 25 2 14 26 1 15 16 2 15 31 1 16 32 1 17 31 2 17 33 1 18 27 1 18 34 1 19 32 1 20 33 1 21 28 1 34 21 -2 22 24 1 36 22 -2 23 29 1 23 37 1 25 35 1 26 30 1 27 30 2 28 31 1 29 36 1 30 35 1 32 33 2 34 38 1 35 37 1 36 38 1 37 38 1', 'C26H28O9', 484.297, 'C', 'ph08_2753_7', 4419, '', '', '1', 47, NULL, NULL),
(17586, '5α-Hydroxy-6-epileukodin', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:7]23[CH2:8][CH2:9][C:10]([CH3:14])=[C:1]1[C:2](=O)[CH:3]=[C:4]([CH3:15])[C@:5]1(O)[C@:6]2([H])O[C:12](=O)[C@H:11]3[CH3:13]', '[H][C@@]23CCC(C)=C1C(=O)C=C(C)[C@]1(O)[C@]2([H])OC(=O)[C@H]3C', '[H][C@@:43]23[CH2:23][CH2:34][C:154]([CH3:21])=[C:132]1[C:197](=O)[CH:134]=[C:171]([CH3:15])[C@:79]1(O)[C@:87]2([H])O[C:180](=O)[C@H:39]3[CH3:13]', '21 23 H 18.45 -11.09 H 17.60 -11.12 C:14 18.02 -7.34 C:15 13.94 -12.01 C:13 20.54 -13.78 O 15.50 -7.22 O 18.02 -15.61 O 16.09 -12.16 C:3 14.34 -9.50 C:9 19.36 -9.43 C:8 19.69 -10.85 O 16.87 -13.34 C:10 18.02 -8.79 C:4 14.82 -10.85 C:2 15.50 -8.62 C:12 18.02 -14.16 C:1 16.72 -9.43 C:11 19.18 -13.34 C:7 18.76 -11.97 C:6 17.30 -11.97 C:5 16.39 -10.85 19 1 -2 20 2 -2 3 13 1 4 14 1 18 5 -2 6 15 2 7 16 2 21 8 -2 9 14 2 9 15 1 10 11 1 10 13 1 11 19 1 12 16 1 12 20 1 13 17 2 14 21 1 15 17 1 16 18 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 18.45 -11.09 H 17.60 -11.12 C 18.02 -7.34 C 13.94 -12.01 C 20.54 -13.78 O 15.50 -7.22 O 18.02 -15.61 O 16.09 -12.16 C 14.34 -9.50 C 19.36 -9.43 C 19.69 -10.85 O 16.87 -13.34 C 18.02 -8.79 C 14.82 -10.85 C 15.50 -8.62 C 18.02 -14.16 C 16.72 -9.43 C 19.18 -13.34 C 18.76 -11.97 C 17.30 -11.97 C 16.39 -10.85 19 1 -2 20 2 -2 3 13 1 4 14 1 18 5 -2 6 15 2 7 16 2 21 8 -2 9 14 2 9 15 1 10 11 1 10 13 1 11 19 1 12 16 1 12 20 1 13 17 2 14 21 1 15 17 1 16 18 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 18.45 -11.09 H 17.60 -11.12 C:21 18.02 -7.34 C:15 13.94 -12.01 C:13 20.54 -13.78 O 15.50 -7.22 O 18.02 -15.61 O 16.09 -12.16 C:134 14.34 -9.50 C:34 19.36 -9.43 C:23 19.69 -10.85 O 16.87 -13.34 C:154 18.02 -8.79 C:171 14.82 -10.85 C:197 15.50 -8.62 C:180 18.02 -14.16 C:132 16.72 -9.43 C:39 19.18 -13.34 C:43 18.76 -11.97 C:87 17.30 -11.97 C:79 16.39 -10.85 19 1 -2 20 2 -2 3 13 1 4 14 1 18 5 -2 6 15 2 7 16 2 21 8 -2 9 14 2 9 15 1 10 11 1 10 13 1 11 19 1 12 16 1 12 20 1 13 17 2 14 21 1 15 17 1 16 18 1 17 21 1 18 19 1 19 20 1 20 21 1', 'C15H18O4', 262.174, 'C', 'ph08_2961_1', 4420, '1', '', '1', 47, NULL, NULL),
(17587, 'Gorgonolide', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:7]34[CH2:8][CH2:9][C@@:10]1([CH3:14])O[C@:1]12[CH2:2][C:3](=O)[C:4]([CH3:15])=[C:5]2[C@@:6]3([H])O[C:12](=O)[C@H:11]4[CH3:13]', '[H][C@@]34CC[C@@]1(C)O[C@]12CC(=O)C(C)=C2[C@@]3([H])OC(=O)[C@H]4C', '[H][C@@:50]34[CH2:25][CH2:34][C@@:66]1([CH3:26])O[C@:68]12[CH2:41][C:203](=O)[C:141]([CH3:9])=[C:159]2[C@@:82]3([H])O[C:177](=O)[C@H:41]4[CH3:13]', '21 24 H 18.91 -11.02 H 18.05 -11.05 C:15 14.38 -11.94 C:13 21.00 -13.72 C:14 18.48 -7.25 O 13.44 -9.04 O 18.48 -15.55 C:9 19.82 -9.35 C:8 20.15 -10.78 C:2 15.95 -8.54 O 17.32 -13.27 O 17.21 -8.11 C:3 14.78 -9.42 C:4 15.26 -10.78 C:12 18.48 -14.10 C:5 16.84 -10.78 C:11 19.64 -13.27 C:10 18.48 -8.71 C:7 19.22 -11.90 C:6 17.75 -11.90 C:1 17.17 -9.35 19 1 -2 20 2 -1 3 14 1 17 4 -2 18 5 -1 6 13 2 7 15 2 8 9 1 8 18 1 9 19 1 10 13 1 10 21 1 11 15 1 11 20 1 12 18 1 21 12 -2 13 14 1 14 16 2 15 17 1 16 20 1 16 21 1 17 19 1 18 21 1 19 20 1', '21 24 H 18.91 -11.02 H 18.05 -11.05 C 14.38 -11.94 C 21.00 -13.72 C 18.48 -7.25 O 13.44 -9.04 O 18.48 -15.55 C 19.82 -9.35 C 20.15 -10.78 C 15.95 -8.54 O 17.32 -13.27 O 17.21 -8.11 C 14.78 -9.42 C 15.26 -10.78 C 18.48 -14.10 C 16.84 -10.78 C 19.64 -13.27 C 18.48 -8.71 C 19.22 -11.90 C 17.75 -11.90 C 17.17 -9.35 19 1 -2 20 2 -1 3 14 1 17 4 -2 18 5 -1 6 13 2 7 15 2 8 9 1 8 18 1 9 19 1 10 13 1 10 21 1 11 15 1 11 20 1 12 18 1 21 12 -2 13 14 1 14 16 2 15 17 1 16 20 1 16 21 1 17 19 1 18 21 1 19 20 1', '21 24 H 18.91 -11.02 H 18.05 -11.05 C:9 14.38 -11.94 C:13 21.00 -13.72 C:26 18.48 -7.25 O 13.44 -9.04 O 18.48 -15.55 C:34 19.82 -9.35 C:25 20.15 -10.78 C:41 15.95 -8.54 O 17.32 -13.27 O 17.21 -8.11 C:203 14.78 -9.42 C:141 15.26 -10.78 C:177 18.48 -14.10 C:159 16.84 -10.78 C:41 19.64 -13.27 C:66 18.48 -8.71 C:50 19.22 -11.90 C:82 17.75 -11.90 C:68 17.17 -9.35 19 1 -2 20 2 -1 3 14 1 17 4 -2 18 5 -1 6 13 2 7 15 2 8 9 1 8 18 1 9 19 1 10 13 1 10 21 1 11 15 1 11 20 1 12 18 1 21 12 -2 13 14 1 14 16 2 15 17 1 16 20 1 16 21 1 17 19 1 18 21 1 19 20 1', 'C15H18O4', 262.174, 'C', 'ph08_2961_2', 4420, '1', '', '1', 47, 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
(17588, '1β,10α-Dihydroxy-1,10-deoxygorgonolide', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]([CH3:14])(O)[C@@:1]1(O)[CH2:2][C:3](=O)[C:4]([CH3:15])=[C:5]1[C@@:6]2([H])O[C:12](=O)[C@H:11]3[CH3:13]', '[H][C@@]23CC[C@@](C)(O)[C@@]1(O)CC(=O)C(C)=C1[C@@]2([H])OC(=O)[C@H]3C', '[H][C@@:53]23[CH2:23][CH2:35][C@@:74]([CH3:26])(O)[C@@:81]1(O)[CH2:47][C:205](=O)[C:138]([CH3:9])=[C:165]1[C@@:78]2([H])O[C:178](=O)[C@H:43]3[CH3:13]', '22 24 H 18.96 -10.95 H 18.10 -10.98 C:15 14.42 -11.88 C:13 21.05 -13.65 C:14 19.20 -7.41 O 13.49 -8.97 O 18.53 -15.49 O 17.80 -7.45 O 17.43 -8.00 C:9 19.87 -9.28 C:8 20.20 -10.71 C:2 15.99 -8.48 O 17.37 -13.20 C:4 15.31 -10.71 C:3 14.83 -9.35 C:12 18.53 -14.03 C:5 16.88 -10.71 C:11 19.69 -13.20 C:10 18.53 -8.64 C:7 19.27 -11.84 C:6 17.80 -11.84 C:1 17.22 -9.28 20 1 -2 21 2 -1 3 14 1 18 4 -2 19 5 -1 6 15 2 7 16 2 19 8 -2 22 9 -1 10 11 1 10 19 1 11 20 1 12 15 1 12 22 1 13 16 1 13 21 1 14 15 1 14 17 2 16 18 1 17 21 1 17 22 1 18 20 1 19 22 1 20 21 1', '22 24 H 18.96 -10.95 H 18.10 -10.98 C 14.42 -11.88 C 21.05 -13.65 C 19.20 -7.41 O 13.49 -8.97 O 18.53 -15.49 O 17.80 -7.45 O 17.43 -8.00 C 19.87 -9.28 C 20.20 -10.71 C 15.99 -8.48 O 17.37 -13.20 C 15.31 -10.71 C 14.83 -9.35 C 18.53 -14.03 C 16.88 -10.71 C 19.69 -13.20 C 18.53 -8.64 C 19.27 -11.84 C 17.80 -11.84 C 17.22 -9.28 20 1 -2 21 2 -1 3 14 1 18 4 -2 19 5 -1 6 15 2 7 16 2 19 8 -2 22 9 -1 10 11 1 10 19 1 11 20 1 12 15 1 12 22 1 13 16 1 13 21 1 14 15 1 14 17 2 16 18 1 17 21 1 17 22 1 18 20 1 19 22 1 20 21 1', '22 24 H 18.96 -10.95 H 18.10 -10.98 C:9 14.42 -11.88 C:13 21.05 -13.65 C:26 19.20 -7.41 O 13.49 -8.97 O 18.53 -15.49 O 17.80 -7.45 O 17.43 -8.00 C:35 19.87 -9.28 C:23 20.20 -10.71 C:47 15.99 -8.48 O 17.37 -13.20 C:138 15.31 -10.71 C:205 14.83 -9.35 C:178 18.53 -14.03 C:165 16.88 -10.71 C:43 19.69 -13.20 C:74 18.53 -8.64 C:53 19.27 -11.84 C:78 17.80 -11.84 C:81 17.22 -9.28 20 1 -2 21 2 -1 3 14 1 18 4 -2 19 5 -1 6 15 2 7 16 2 19 8 -2 22 9 -1 10 11 1 10 19 1 11 20 1 12 15 1 12 22 1 13 16 1 13 21 1 14 15 1 14 17 2 16 18 1 17 21 1 17 22 1 18 20 1 19 22 1 20 21 1', 'C15H20O5', 280.173, 'C', 'ph08_2961_3', 4420, '1', '', '1', 47, NULL, NULL),
(17589, '1,10-Dioxo-1,10-deoxy-1,10-secogorgonolide', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[CH3:14][C:10](=O)[CH2:9][CH2:8][C@@H:7]1[C@H:11]([CH3:13])[C:12](=O)O[C@H:6]1[C:5]2=[C:4]([CH3:15])[C:3](=O)[CH2:2][C:1]2=O', 'CC(=O)CC[C@@H]1[C@H](C)C(=O)O[C@H]1C2=C(C)C(=O)CC2=O', '[CH3:30][C:207](=O)[CH2:40][CH2:25][C@@H:48]1[C@H:41]([CH3:15])[C:178](=O)O[C@H:76]1[C:153]2=[C:159]([CH3:10])[C:199](=O)[CH2:41][C:199]2=O', '20 21 C:14 22.23 -9.49 C:15 13.25 -11.36 C:13 19.70 -13.09 O 20.36 -8.07 O 12.31 -8.51 O 17.25 -8.31 O 17.25 -14.88 C:9 20.10 -10.41 C:8 18.77 -10.25 C:2 14.77 -8.02 O 16.12 -12.66 C:10 20.90 -9.34 C:3 13.64 -8.88 C:1 15.96 -8.82 C:4 14.11 -10.22 C:12 17.25 -13.46 C:5 15.64 -10.22 C:11 18.38 -12.66 C:7 17.96 -11.32 C:6 16.55 -11.32 1 12 1 2 15 1 18 3 -2 4 12 2 5 13 2 6 14 2 7 16 2 8 9 1 8 12 1 19 9 -2 10 13 1 10 14 1 11 16 1 11 20 1 13 15 1 14 17 1 15 17 2 16 18 1 20 17 -1 18 19 1 19 20 1', '20 21 C 22.23 -9.49 C 13.25 -11.36 C 19.70 -13.09 O 20.36 -8.07 O 12.31 -8.51 O 17.25 -8.31 O 17.25 -14.88 C 20.10 -10.41 C 18.77 -10.25 C 14.77 -8.02 O 16.12 -12.66 C 20.90 -9.34 C 13.64 -8.88 C 15.96 -8.82 C 14.11 -10.22 C 17.25 -13.46 C 15.64 -10.22 C 18.38 -12.66 C 17.96 -11.32 C 16.55 -11.32 1 12 1 2 15 1 18 3 -2 4 12 2 5 13 2 6 14 2 7 16 2 8 9 1 8 12 1 19 9 -2 10 13 1 10 14 1 11 16 1 11 20 1 13 15 1 14 17 1 15 17 2 16 18 1 20 17 -1 18 19 1 19 20 1', '20 21 C:30 22.23 -9.49 C:10 13.25 -11.36 C:15 19.70 -13.09 O 20.36 -8.07 O 12.31 -8.51 O 17.25 -8.31 O 17.25 -14.88 C:40 20.10 -10.41 C:25 18.77 -10.25 C:41 14.77 -8.02 O 16.12 -12.66 C:207 20.90 -9.34 C:199 13.64 -8.88 C:199 15.96 -8.82 C:159 14.11 -10.22 C:178 17.25 -13.46 C:153 15.64 -10.22 C:41 18.38 -12.66 C:48 17.96 -11.32 C:76 16.55 -11.32 1 12 1 2 15 1 18 3 -2 4 12 2 5 13 2 6 14 2 7 16 2 8 9 1 8 12 1 19 9 -2 10 13 1 10 14 1 11 16 1 11 20 1 13 15 1 14 17 1 15 17 2 16 18 1 20 17 -1 18 19 1 19 20 1', 'C15H18O5', 278.158, 'C', 'ph08_2961_4', 4420, '1', '', '1', 47, NULL, NULL),
(17590, '3β,4β-Epoxy-1β,10β-epiarborescin', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:7]45[CH2:8][CH2:9][C@:10]1([CH3:14])O[C@@:1]13[CH2:2][C@@H:3]2O[C@:4]2([CH3:15])[C@:5]3([H])[C@@:6]4([H])O[C:12](=O)[C@H:11]5[CH3:13]', '[H][C@@]45CC[C@]1(C)O[C@@]13C[C@@H]2O[C@]2(C)[C@]3([H])[C@@]4([H])OC(=O)[C@H]5C', '[H][C@@:54]45[CH2:23][CH2:34][C@:59]1([CH3:23])O[C@@:69]13[CH2:37][C@@H:62]2O[C@:66]2([CH3:19])[C@:50]3([H])[C@@:81]4([H])O[C:179](=O)[C@H:41]5[CH3:13]', '22 26 H 18.69 -11.06 H 17.84 -11.09 H 16.36 -11.80 C:13 20.81 -13.78 C:14 18.27 -7.24 C:15 14.12 -11.98 O 18.27 -15.65 C:9 19.62 -9.37 C:8 19.95 -10.81 C:2 15.70 -8.53 O 17.10 -13.33 O 13.63 -10.52 O 17.02 -8.10 C:12 18.27 -14.16 C:11 19.44 -13.33 C:3 14.52 -9.44 C:10 18.27 -8.71 C:7 19.01 -11.94 C:6 17.54 -11.94 C:4 15.01 -10.81 C:5 16.61 -10.81 C:1 16.94 -9.37 18 1 -2 19 2 -1 21 3 -2 15 4 -2 17 5 -2 20 6 -2 7 14 2 8 9 1 8 17 1 9 18 1 10 16 1 10 22 1 11 14 1 11 19 1 16 12 -1 12 20 1 13 17 1 22 13 -1 14 15 1 15 18 1 16 20 1 17 22 1 18 19 1 19 21 1 20 21 1 21 22 1', '22 26 H 18.69 -11.06 H 17.84 -11.09 H 16.36 -11.80 C 20.81 -13.78 C 18.27 -7.24 C 14.12 -11.98 O 18.27 -15.65 C 19.62 -9.37 C 19.95 -10.81 C 15.70 -8.53 O 17.10 -13.33 O 13.63 -10.52 O 17.02 -8.10 C 18.27 -14.16 C 19.44 -13.33 C 14.52 -9.44 C 18.27 -8.71 C 19.01 -11.94 C 17.54 -11.94 C 15.01 -10.81 C 16.61 -10.81 C 16.94 -9.37 18 1 -2 19 2 -1 21 3 -2 15 4 -2 17 5 -2 20 6 -2 7 14 2 8 9 1 8 17 1 9 18 1 10 16 1 10 22 1 11 14 1 11 19 1 16 12 -1 12 20 1 13 17 1 22 13 -1 14 15 1 15 18 1 16 20 1 17 22 1 18 19 1 19 21 1 20 21 1 21 22 1', '22 26 H 18.69 -11.06 H 17.84 -11.09 H 16.36 -11.80 C:13 20.81 -13.78 C:23 18.27 -7.24 C:19 14.12 -11.98 O 18.27 -15.65 C:34 19.62 -9.37 C:23 19.95 -10.81 C:37 15.70 -8.53 O 17.10 -13.33 O 13.63 -10.52 O 17.02 -8.10 C:179 18.27 -14.16 C:41 19.44 -13.33 C:62 14.52 -9.44 C:59 18.27 -8.71 C:54 19.01 -11.94 C:81 17.54 -11.94 C:66 15.01 -10.81 C:50 16.61 -10.81 C:69 16.94 -9.37 18 1 -2 19 2 -1 21 3 -2 15 4 -2 17 5 -2 20 6 -2 7 14 2 8 9 1 8 17 1 9 18 1 10 16 1 10 22 1 11 14 1 11 19 1 16 12 -1 12 20 1 13 17 1 22 13 -1 14 15 1 15 18 1 16 20 1 17 22 1 18 19 1 19 21 1 20 21 1 21 22 1', 'C15H20O4', 264.182, 'C', 'ph08_2961_5', 4420, '1', '', '1', 47, NULL, NULL),
(17591, '5α-Hydroxyleukodin', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:7]23[CH2:8][CH2:9][C:10]([CH3:14])=[C:1]1[C:2](=O)[CH:3]=[C:4]([CH3:15])[C@:5]1(O)[C@@:6]2([H])O[C:12](=O)[C@H:11]3[CH3:13]', '[H][C@@]23CCC(C)=C1C(=O)C=C(C)[C@]1(O)[C@@]2([H])OC(=O)[C@H]3C', '[H][C@@:48]23[CH2:27][CH2:35][C:155]([CH3:22])=[C:135]1[C:195](=O)[CH:135]=[C:173]([CH3:16])[C@:79]1(O)[C@@:87]2([H])O[C:179](=O)[C@H:41]3[CH3:12]', '21 23 H 18.45 -11.09 H 17.60 -11.12 C:14 18.02 -7.34 C:15 13.94 -12.01 C:13 20.54 -13.78 O 15.50 -7.22 O 18.02 -15.61 O 16.09 -12.16 C:3 14.34 -9.50 C:9 19.36 -9.43 C:8 19.69 -10.85 O 16.87 -13.34 C:10 18.02 -8.79 C:4 14.82 -10.85 C:2 15.50 -8.62 C:12 18.02 -14.16 C:1 16.72 -9.43 C:11 19.18 -13.34 C:7 18.76 -11.97 C:6 17.30 -11.97 C:5 16.39 -10.85 19 1 -2 20 2 -1 3 13 1 4 14 1 18 5 -2 6 15 2 7 16 2 21 8 -2 9 14 2 9 15 1 10 11 1 10 13 1 11 19 1 12 16 1 12 20 1 13 17 2 14 21 1 15 17 1 16 18 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 18.45 -11.09 H 17.60 -11.12 C 18.02 -7.34 C 13.94 -12.01 C 20.54 -13.78 O 15.50 -7.22 O 18.02 -15.61 O 16.09 -12.16 C 14.34 -9.50 C 19.36 -9.43 C 19.69 -10.85 O 16.87 -13.34 C 18.02 -8.79 C 14.82 -10.85 C 15.50 -8.62 C 18.02 -14.16 C 16.72 -9.43 C 19.18 -13.34 C 18.76 -11.97 C 17.30 -11.97 C 16.39 -10.85 19 1 -2 20 2 -1 3 13 1 4 14 1 18 5 -2 6 15 2 7 16 2 21 8 -2 9 14 2 9 15 1 10 11 1 10 13 1 11 19 1 12 16 1 12 20 1 13 17 2 14 21 1 15 17 1 16 18 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 18.45 -11.09 H 17.60 -11.12 C:22 18.02 -7.34 C:16 13.94 -12.01 C:12 20.54 -13.78 O 15.50 -7.22 O 18.02 -15.61 O 16.09 -12.16 C:135 14.34 -9.50 C:35 19.36 -9.43 C:27 19.69 -10.85 O 16.87 -13.34 C:155 18.02 -8.79 C:173 14.82 -10.85 C:195 15.50 -8.62 C:179 18.02 -14.16 C:135 16.72 -9.43 C:41 19.18 -13.34 C:48 18.76 -11.97 C:87 17.30 -11.97 C:79 16.39 -10.85 19 1 -2 20 2 -1 3 13 1 4 14 1 18 5 -2 6 15 2 7 16 2 21 8 -2 9 14 2 9 15 1 10 11 1 10 13 1 11 19 1 12 16 1 12 20 1 13 17 2 14 21 1 15 17 1 16 18 1 17 21 1 18 19 1 19 20 1 20 21 1', 'C15H18O4', 262.174, 'C', 'ph08_2961_6', 4420, '1', '', '1', 47, NULL, NULL),
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(17609, '', '6β-(Angeloyloxy)-1α,8β,10β-trihydroxyeremophil-7(11)-en-12,8α-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:6004][CH:6003]=[C:6002]([CH3:6201])[C:6001](=O)O[C@@H:6]2[C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@@:8]1(O)[CH2:9][C@@:10]3(O)[C@@H:1](O)[CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]23[CH3:14]', 'CC=C(C)C(=O)O[C@@H]2C1=C(C)C(=O)O[C@@]1(O)C[C@@]3(O)[C@@H](O)CC[C@H](C)[C@@]23C', '[CH3:16][CH:142]=[C:127]([CH3:21])[C:167](=O)O[C@@H:71]2[C:151]1=[C:129]([CH3:9])[C:171](=O)O[C@@:103]1(O)[CH2:37][C@@:77]3(O)[C@@H:71](O)[CH2:28][CH2:28][C@H:33]([CH3:16])[C@@:48]23[CH3:11]', '27 29 C:6004 20.28 -14.89 C:6201 16.67 -15.58 C:13 19.69 -12.48 C:15 14.27 -12.82 C:14 15.49 -12.11 O 19.11 -12.82 O 21.47 -10.00 O 14.27 -7.21 O 17.92 -7.91 O 15.49 -7.91 C:6003 19.07 -15.58 C:3 13.06 -10.71 C:2 13.06 -9.30 C:9 16.70 -8.59 O 16.67 -12.82 O 19.25 -8.87 C:6002 17.88 -14.89 C:11 19.25 -11.13 C:6001 17.88 -13.50 C:12 20.09 -10.00 C:7 17.92 -10.71 C:4 14.27 -11.41 C:1 14.27 -8.59 C:6 16.70 -11.41 C:8 17.92 -9.30 C:5 15.49 -10.71 C:10 15.49 -9.30 1 11 1 2 17 1 3 18 1 22 4 -1 26 5 -1 6 19 2 7 20 2 23 8 -2 25 9 -1 27 10 -1 11 17 2 12 13 1 12 22 1 13 23 1 14 25 1 14 27 1 15 19 1 24 15 -1 16 20 1 16 25 1 17 19 1 18 20 1 18 21 2 21 24 1 21 25 1 22 26 1 23 27 1 24 26 1 26 27 1', '27 29 C 20.28 -14.89 C 16.67 -15.58 C 19.69 -12.48 C 14.27 -12.82 C 15.49 -12.11 O 19.11 -12.82 O 21.47 -10.00 O 14.27 -7.21 O 17.92 -7.91 O 15.49 -7.91 C 19.07 -15.58 C 13.06 -10.71 C 13.06 -9.30 C 16.70 -8.59 O 16.67 -12.82 O 19.25 -8.87 C 17.88 -14.89 C 19.25 -11.13 C 17.88 -13.50 C 20.09 -10.00 C 17.92 -10.71 C 14.27 -11.41 C 14.27 -8.59 C 16.70 -11.41 C 17.92 -9.30 C 15.49 -10.71 C 15.49 -9.30 1 11 1 2 17 1 3 18 1 22 4 -1 26 5 -1 6 19 2 7 20 2 23 8 -2 25 9 -1 27 10 -1 11 17 2 12 13 1 12 22 1 13 23 1 14 25 1 14 27 1 15 19 1 24 15 -1 16 20 1 16 25 1 17 19 1 18 20 1 18 21 2 21 24 1 21 25 1 22 26 1 23 27 1 24 26 1 26 27 1', '27 29 C:16 20.28 -14.89 C:21 16.67 -15.58 C:9 19.69 -12.48 C:16 14.27 -12.82 C:11 15.49 -12.11 O 19.11 -12.82 O 21.47 -10.00 O 14.27 -7.21 O 17.92 -7.91 O 15.49 -7.91 C:142 19.07 -15.58 C:28 13.06 -10.71 C:28 13.06 -9.30 C:37 16.70 -8.59 O 16.67 -12.82 O 19.25 -8.87 C:127 17.88 -14.89 C:129 19.25 -11.13 C:167 17.88 -13.50 C:171 20.09 -10.00 C:151 17.92 -10.71 C:33 14.27 -11.41 C:71 14.27 -8.59 C:71 16.70 -11.41 C:103 17.92 -9.30 C:48 15.49 -10.71 C:77 15.49 -9.30 1 11 1 2 17 1 3 18 1 22 4 -1 26 5 -1 6 19 2 7 20 2 23 8 -2 25 9 -1 27 10 -1 11 17 2 12 13 1 12 22 1 13 23 1 14 25 1 14 27 1 15 19 1 24 15 -1 16 20 1 16 25 1 17 19 1 18 20 1 18 21 2 21 24 1 21 25 1 22 26 1 23 27 1 24 26 1 26 27 1', 'C20H28O7', 380.21, 'C', 'hca08_1045_1', 4427, '', '', '1', 47, 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
(17610, '', '6β-(Angeloyloxy)-1β,10β-epoxy-8β-ethoxyeremophil-7(11)-en-12,8α-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:6004][CH:6003]=[C:6002]([CH3:6201])[C:6001](=O)O[C@@H:6]3[C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@@:8]1(O[CH2:8001][CH3:8002])[CH2:9][C@@:10]24O[C@@H:1]2[CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]34[CH3:14]', 'CC=C(C)C(=O)O[C@@H]3C1=C(C)C(=O)O[C@@]1(OCC)C[C@@]24O[C@@H]2CC[C@H](C)[C@@]34C', '[CH3:16][CH:142]=[C:126]([CH3:21])[C:167](=O)O[C@@H:73]3[C:154]1=[C:126]([CH3:8])[C:171](=O)O[C@@:104]1(O[CH2:59][CH3:15])[CH2:44][C@@:61]24O[C@@H:63]2[CH2:20][CH2:24][C@H:32]([CH3:16])[C@@:43]34[CH3:15]', '28 31 C:6004 20.26 -15.61 C:8002 19.09 -6.54 C:6201 16.65 -16.30 C:13 19.67 -13.20 C:15 14.25 -13.54 C:14 15.47 -12.83 O 19.09 -13.54 O 21.45 -10.72 C:6003 19.05 -16.30 C:8001 19.09 -7.93 C:3 13.05 -11.43 C:2 13.05 -10.02 C:9 16.68 -9.31 O 17.90 -8.63 O 16.65 -13.54 O 19.23 -9.59 O 15.47 -8.61 C:6002 17.86 -15.61 C:11 19.23 -11.85 C:6001 17.86 -14.22 C:12 20.07 -10.72 C:7 17.90 -11.43 C:4 14.25 -12.13 C:1 14.25 -9.31 C:6 16.68 -12.13 C:5 15.47 -11.43 C:8 17.90 -10.02 C:10 15.47 -10.02 1 9 1 2 10 1 3 18 1 4 19 1 23 5 -1 26 6 -1 7 20 2 8 21 2 9 18 2 10 14 1 11 12 1 11 23 1 12 24 1 13 27 1 13 28 1 27 14 -1 15 20 1 25 15 -1 16 21 1 16 27 1 24 17 -1 28 17 -1 18 20 1 19 21 1 19 22 2 22 25 1 22 27 1 23 26 1 24 28 1 25 26 1 26 28 1', '28 31 C 20.26 -15.61 C 19.09 -6.54 C 16.65 -16.30 C 19.67 -13.20 C 14.25 -13.54 C 15.47 -12.83 O 19.09 -13.54 O 21.45 -10.72 C 19.05 -16.30 C 19.09 -7.93 C 13.05 -11.43 C 13.05 -10.02 C 16.68 -9.31 O 17.90 -8.63 O 16.65 -13.54 O 19.23 -9.59 O 15.47 -8.61 C 17.86 -15.61 C 19.23 -11.85 C 17.86 -14.22 C 20.07 -10.72 C 17.90 -11.43 C 14.25 -12.13 C 14.25 -9.31 C 16.68 -12.13 C 15.47 -11.43 C 17.90 -10.02 C 15.47 -10.02 1 9 1 2 10 1 3 18 1 4 19 1 23 5 -1 26 6 -1 7 20 2 8 21 2 9 18 2 10 14 1 11 12 1 11 23 1 12 24 1 13 27 1 13 28 1 27 14 -1 15 20 1 25 15 -1 16 21 1 16 27 1 24 17 -1 28 17 -1 18 20 1 19 21 1 19 22 2 22 25 1 22 27 1 23 26 1 24 28 1 25 26 1 26 28 1', '28 31 C:16 20.26 -15.61 C:15 19.09 -6.54 C:21 16.65 -16.30 C:8 19.67 -13.20 C:16 14.25 -13.54 C:15 15.47 -12.83 O 19.09 -13.54 O 21.45 -10.72 C:142 19.05 -16.30 C:59 19.09 -7.93 C:24 13.05 -11.43 C:20 13.05 -10.02 C:44 16.68 -9.31 O 17.90 -8.63 O 16.65 -13.54 O 19.23 -9.59 O 15.47 -8.61 C:126 17.86 -15.61 C:126 19.23 -11.85 C:167 17.86 -14.22 C:171 20.07 -10.72 C:154 17.90 -11.43 C:32 14.25 -12.13 C:63 14.25 -9.31 C:73 16.68 -12.13 C:43 15.47 -11.43 C:104 17.90 -10.02 C:61 15.47 -10.02 1 9 1 2 10 1 3 18 1 4 19 1 23 5 -1 26 6 -1 7 20 2 8 21 2 9 18 2 10 14 1 11 12 1 11 23 1 12 24 1 13 27 1 13 28 1 27 14 -1 15 20 1 25 15 -1 16 21 1 16 27 1 24 17 -1 28 17 -1 18 20 1 19 21 1 19 22 2 22 25 1 22 27 1 23 26 1 24 28 1 25 26 1 26 28 1', 'C22H30O6', 390.232, 'C', 'hca08_1045_2', 4427, '', '', '1', 47, NULL, NULL),
(17611, '', '1β,10β-Epoxy-8β-ethoxy-6β-[(2-methylacryloyl)oxy]eremophil-7(11)-en-12,8α-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH2:6003]=[C:6002]([CH3:6201])[C:6001](=O)O[C@@H:6]3[C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@@:8]1(O[CH2:8001][CH3:8002])[CH2:9][C@@:10]24O[C@@H:1]2[CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]34[CH3:14]', 'C=C(C)C(=O)O[C@@H]3C1=C(C)C(=O)O[C@@]1(OCC)C[C@@]24O[C@@H]2CC[C@H](C)[C@@]34C', '[CH2:128]=[C:135]([CH3:18])[C:166](=O)O[C@@H:74]3[C:154]1=[C:126]([CH3:8])[C:171](=O)O[C@@:104]1(O[CH2:59][CH3:15])[CH2:44][C@@:61]24O[C@@H:63]2[CH2:20][CH2:24][C@H:33]([CH3:16])[C@@:43]34[CH3:15]', '27 30 C:6003 16.64 -16.31 C:8002 19.07 -6.54 C:6201 19.07 -16.31 C:13 19.66 -13.19 C:15 14.23 -13.53 C:14 15.45 -12.82 O 19.07 -13.53 O 21.44 -10.72 C:8001 19.07 -7.93 C:3 13.04 -11.43 C:2 13.04 -10.02 C:9 16.67 -9.31 O 17.89 -8.63 O 16.64 -13.53 O 19.22 -9.59 O 15.45 -8.61 C:6002 17.85 -15.59 C:11 19.22 -11.85 C:6001 17.85 -14.20 C:12 20.06 -10.72 C:7 17.89 -11.43 C:4 14.23 -12.12 C:1 14.23 -9.31 C:6 16.67 -12.12 C:8 17.89 -10.02 C:5 15.45 -11.43 C:10 15.45 -10.02 1 17 2 2 9 1 3 17 1 4 18 1 22 5 -1 26 6 -1 7 19 2 8 20 2 9 13 1 10 11 1 10 22 1 11 23 1 12 25 1 12 27 1 25 13 -1 14 19 1 24 14 -1 15 20 1 15 25 1 23 16 -1 27 16 -1 17 19 1 18 20 1 18 21 2 21 24 1 21 25 1 22 26 1 23 27 1 24 26 1 26 27 1', '27 30 C 16.64 -16.31 C 19.07 -6.54 C 19.07 -16.31 C 19.66 -13.19 C 14.23 -13.53 C 15.45 -12.82 O 19.07 -13.53 O 21.44 -10.72 C 19.07 -7.93 C 13.04 -11.43 C 13.04 -10.02 C 16.67 -9.31 O 17.89 -8.63 O 16.64 -13.53 O 19.22 -9.59 O 15.45 -8.61 C 17.85 -15.59 C 19.22 -11.85 C 17.85 -14.20 C 20.06 -10.72 C 17.89 -11.43 C 14.23 -12.12 C 14.23 -9.31 C 16.67 -12.12 C 17.89 -10.02 C 15.45 -11.43 C 15.45 -10.02 1 17 2 2 9 1 3 17 1 4 18 1 22 5 -1 26 6 -1 7 19 2 8 20 2 9 13 1 10 11 1 10 22 1 11 23 1 12 25 1 12 27 1 25 13 -1 14 19 1 24 14 -1 15 20 1 15 25 1 23 16 -1 27 16 -1 17 19 1 18 20 1 18 21 2 21 24 1 21 25 1 22 26 1 23 27 1 24 26 1 26 27 1', '27 30 C:128 16.64 -16.31 C:15 19.07 -6.54 C:18 19.07 -16.31 C:8 19.66 -13.19 C:16 14.23 -13.53 C:15 15.45 -12.82 O 19.07 -13.53 O 21.44 -10.72 C:59 19.07 -7.93 C:24 13.04 -11.43 C:20 13.04 -10.02 C:44 16.67 -9.31 O 17.89 -8.63 O 16.64 -13.53 O 19.22 -9.59 O 15.45 -8.61 C:135 17.85 -15.59 C:126 19.22 -11.85 C:166 17.85 -14.20 C:171 20.06 -10.72 C:154 17.89 -11.43 C:33 14.23 -12.12 C:63 14.23 -9.31 C:74 16.67 -12.12 C:104 17.89 -10.02 C:43 15.45 -11.43 C:61 15.45 -10.02 1 17 2 2 9 1 3 17 1 4 18 1 22 5 -1 26 6 -1 7 19 2 8 20 2 9 13 1 10 11 1 10 22 1 11 23 1 12 25 1 12 27 1 25 13 -1 14 19 1 24 14 -1 15 20 1 15 25 1 23 16 -1 27 16 -1 17 19 1 18 20 1 18 21 2 21 24 1 21 25 1 22 26 1 23 27 1 24 26 1 26 27 1', 'C21H28O6', 376.221, 'C', 'hca08_1045_3', 4427, '', '', '1', 47, NULL, NULL),
(17612, '', '3β-[(2-methylacryloyl)oxy]-8-oxo-12-noreremophil-6-en-11-one', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@:10]12[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[C:3002](=[CH2:3003])[CH3:3201])[C@H:4]([CH3:15])[C@@:5]1([CH3:14])[CH:6]=[C:7]([C:11]([CH3:13])=O)[C:8](=O)[CH2:9]2', '[H][C@]12CC[C@H](OC(=O)C(=C)C)[C@H](C)[C@@]1(C)C=C(C(C)=O)C(=O)C2', '[H][C@:40]12[CH2:24][CH2:24][C@H:74](O[C:167](=O)[C:137](=[CH2:125])[CH3:18])[C@H:37]([CH3:10])[C@@:40]1([CH3:24])[CH:164]=[C:137]([C:198]([CH3:31])=O)[C:197](=O)[CH2:41]2', '23 24 H 18.45 -9.10 C:3003 12.36 -13.73 C:3201 11.15 -11.63 C:13 22.13 -13.76 C:15 17.22 -13.76 C:14 18.45 -13.05 O 23.36 -11.63 O 22.13 -9.51 O 13.57 -10.23 C:6 19.68 -12.33 C:2 15.99 -10.23 C:1 17.22 -9.51 C:9 19.68 -9.51 O 14.78 -12.33 C:3002 12.36 -12.33 C:11 22.13 -12.33 C:8 20.90 -10.23 C:3001 13.57 -11.63 C:7 20.90 -11.63 C:4 17.22 -12.33 C:3 15.99 -11.63 C:10 18.45 -10.23 C:5 18.45 -11.63 22 1 -1 2 15 2 3 15 1 4 16 1 20 5 -1 23 6 -1 7 16 2 8 17 2 9 18 2 10 19 2 10 23 1 11 12 1 11 21 1 12 22 1 13 17 1 13 22 1 14 18 1 21 14 -1 15 18 1 16 19 1 17 19 1 20 21 1 20 23 1 22 23 1', '23 24 H 18.45 -9.10 C 12.36 -13.73 C 11.15 -11.63 C 22.13 -13.76 C 17.22 -13.76 C 18.45 -13.05 O 23.36 -11.63 O 22.13 -9.51 O 13.57 -10.23 C 19.68 -12.33 C 15.99 -10.23 C 17.22 -9.51 C 19.68 -9.51 O 14.78 -12.33 C 12.36 -12.33 C 22.13 -12.33 C 20.90 -10.23 C 13.57 -11.63 C 20.90 -11.63 C 17.22 -12.33 C 15.99 -11.63 C 18.45 -10.23 C 18.45 -11.63 22 1 -1 2 15 2 3 15 1 4 16 1 20 5 -1 23 6 -1 7 16 2 8 17 2 9 18 2 10 19 2 10 23 1 11 12 1 11 21 1 12 22 1 13 17 1 13 22 1 14 18 1 21 14 -1 15 18 1 16 19 1 17 19 1 20 21 1 20 23 1 22 23 1', '23 24 H 18.45 -9.10 C:125 12.36 -13.73 C:18 11.15 -11.63 C:31 22.13 -13.76 C:10 17.22 -13.76 C:24 18.45 -13.05 O 23.36 -11.63 O 22.13 -9.51 O 13.57 -10.23 C:164 19.68 -12.33 C:24 15.99 -10.23 C:24 17.22 -9.51 C:41 19.68 -9.51 O 14.78 -12.33 C:137 12.36 -12.33 C:198 22.13 -12.33 C:197 20.90 -10.23 C:167 13.57 -11.63 C:137 20.90 -11.63 C:37 17.22 -12.33 C:74 15.99 -11.63 C:40 18.45 -10.23 C:40 18.45 -11.63 22 1 -1 2 15 2 3 15 1 4 16 1 20 5 -1 23 6 -1 7 16 2 8 17 2 9 18 2 10 19 2 10 23 1 11 12 1 11 21 1 12 22 1 13 17 1 13 22 1 14 18 1 21 14 -1 15 18 1 16 19 1 17 19 1 20 21 1 20 23 1 22 23 1', 'C18H24O4', 304.198, 'C', 'hca08_1045_9', 4427, '', '', '1', 47, NULL, NULL),
(17613, '', '9β-hydroxy-8-oxo-12-noreremophil-6-en-11-one', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@:10]12[CH2:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]1([CH3:14])[CH:6]=[C:7]([C:11]([CH3:13])=O)[C:8](=O)[C@@H:9]2O', '[H][C@]12CCC[C@H](C)[C@@]1(C)C=C(C(C)=O)C(=O)[C@@H]2O', '[H][C@:48]12[CH2:22][CH2:20][CH2:31][C@H:36]([CH3:17])[C@@:41]1([CH3:19])[CH:168]=[C:133]([C:196]([CH3:30])=O)[C:199](=O)[C@@H:70]2O', '18 19 H 16.03 -9.60 C:13 19.71 -14.26 C:15 14.81 -14.26 C:14 16.03 -13.55 O 20.94 -12.13 O 19.71 -10.01 O 17.23 -8.61 C:6 17.26 -12.83 C:2 13.58 -10.73 C:3 13.58 -12.13 C:1 14.81 -10.01 C:11 19.71 -12.83 C:8 18.48 -10.73 C:7 18.48 -12.13 C:4 14.81 -12.83 C:9 17.26 -10.01 C:10 16.03 -10.73 C:5 16.03 -12.13 17 1 -1 2 12 1 15 3 -1 18 4 -1 5 12 2 6 13 2 16 7 -1 8 14 2 8 18 1 9 10 1 9 11 1 10 15 1 11 17 1 12 14 1 13 14 1 13 16 1 15 18 1 16 17 1 17 18 1', '18 19 H 16.03 -9.60 C 19.71 -14.26 C 14.81 -14.26 C 16.03 -13.55 O 20.94 -12.13 O 19.71 -10.01 O 17.23 -8.61 C 17.26 -12.83 C 13.58 -10.73 C 13.58 -12.13 C 14.81 -10.01 C 19.71 -12.83 C 18.48 -10.73 C 18.48 -12.13 C 14.81 -12.83 C 17.26 -10.01 C 16.03 -10.73 C 16.03 -12.13 17 1 -1 2 12 1 15 3 -1 18 4 -1 5 12 2 6 13 2 16 7 -1 8 14 2 8 18 1 9 10 1 9 11 1 10 15 1 11 17 1 12 14 1 13 14 1 13 16 1 15 18 1 16 17 1 17 18 1', '18 19 H 16.03 -9.60 C:30 19.71 -14.26 C:17 14.81 -14.26 C:19 16.03 -13.55 O 20.94 -12.13 O 19.71 -10.01 O 17.23 -8.61 C:168 17.26 -12.83 C:20 13.58 -10.73 C:31 13.58 -12.13 C:22 14.81 -10.01 C:196 19.71 -12.83 C:199 18.48 -10.73 C:133 18.48 -12.13 C:36 14.81 -12.83 C:70 17.26 -10.01 C:48 16.03 -10.73 C:41 16.03 -12.13 17 1 -1 2 12 1 15 3 -1 18 4 -1 5 12 2 6 13 2 16 7 -1 8 14 2 8 18 1 9 10 1 9 11 1 10 15 1 11 17 1 12 14 1 13 14 1 13 16 1 15 18 1 16 17 1 17 18 1', 'C14H20O3', 236.156, 'C', 'hca08_1045_10', 4427, '', '', '1', 47, NULL, NULL),
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(17620, '', '(7β,16β)-3-Oxoolean-12-ene-7,16,28-triyl Triacetate', '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[C:28001]([CH3:28002])=O)[C@@H:16](O[C:16001]([CH3:16002])=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:3](=O)[C@:4]([CH3:23])([CH3:24])[C@:5]3([H])[CH2:6][C@H:7](O[C:7001]([CH3:7002])=O)[C@:8]45[CH3:26]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(COC(C)=O)[C@@H](OC(C)=O)C[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CCC(=O)[C@](C)(C)[C@]3([H])C[C@H](OC(C)=O)[C@]45C', '[H][C@@:43]12[CH2:46][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:24][C@:40]1([CH2:66]O[C:172]([CH3:22])=O)[C@@H:69](O[C:170]([CH3:21])=O)[CH2:34][C@:45]5([CH3:27])[C:141]2=[CH:124][CH2:24][C@:46]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:34][C:217](=O)[C@:47]([CH3:27])([CH3:22])[C@:52]3([H])[CH2:26][C@H:75](O[C:170]([CH3:22])=O)[C@:45]45[CH3:11]', '46 50 H 18.52 -10.81 H 14.84 -12.65 H 13.53 -14.89 C:28002 24.59 -10.08 C:7002 18.44 -16.61 C:16002 22.24 -14.37 C:29 20.58 -6.21 C:30 18.95 -6.21 C:23 13.03 -15.75 C:24 11.54 -15.70 C:27 17.32 -13.09 C:25 13.53 -10.94 C:26 16.06 -10.94 O 23.41 -12.24 O 16.03 -16.61 O 19.81 -14.42 O 9.92 -14.54 C:12 16.06 -9.54 C:11 14.81 -10.23 C:2 11.11 -12.36 C:21 20.98 -8.10 C:1 12.31 -11.63 C:22 20.98 -9.54 C:28 21.07 -10.91 C:6 14.81 -14.54 C:15 18.52 -12.36 C:19 18.52 -8.10 O 22.16 -10.20 O 17.25 -14.54 O 20.98 -12.30 C:28001 23.41 -10.84 C:7001 17.25 -15.91 C:16001 21.01 -13.70 C:3 11.11 -13.81 C:13 17.32 -10.23 C:7 16.06 -13.81 C:16 19.75 -11.63 C:20 19.75 -7.37 C:4 12.31 -14.54 C:18 18.52 -9.54 C:9 14.81 -11.63 C:5 13.53 -13.81 C:14 17.32 -11.63 C:10 13.53 -12.36 C:8 16.06 -12.36 C:17 19.75 -10.23 40 1 -1 41 2 -2 42 3 -2 4 31 1 5 32 1 6 33 1 38 7 -2 38 8 -1 39 9 -2 39 10 -1 43 11 -2 44 12 -1 45 13 -1 14 31 2 15 32 2 16 33 2 17 34 2 18 19 1 18 35 2 19 41 1 20 22 1 20 34 1 21 23 1 21 38 1 22 44 1 23 46 1 24 28 1 46 24 -1 25 36 1 25 42 1 26 37 1 26 43 1 27 38 1 27 40 1 28 31 1 29 32 1 36 29 -1 30 33 1 37 30 -1 34 39 1 35 40 1 35 43 1 36 45 1 37 46 1 39 42 1 40 46 1 41 44 1 41 45 1 42 44 1 43 45 1', '46 50 H 18.52 -10.81 H 14.84 -12.65 H 13.53 -14.89 C 24.59 -10.08 C 18.44 -16.61 C 22.24 -14.37 C 20.58 -6.21 C 18.95 -6.21 C 13.03 -15.75 C 11.54 -15.70 C 17.32 -13.09 C 13.53 -10.94 C 16.06 -10.94 O 23.41 -12.24 O 16.03 -16.61 O 19.81 -14.42 O 9.92 -14.54 C 16.06 -9.54 C 14.81 -10.23 C 11.11 -12.36 C 20.98 -8.10 C 12.31 -11.63 C 20.98 -9.54 C 21.07 -10.91 C 14.81 -14.54 C 18.52 -12.36 C 18.52 -8.10 O 22.16 -10.20 O 17.25 -14.54 O 20.98 -12.30 C 23.41 -10.84 C 17.25 -15.91 C 21.01 -13.70 C 11.11 -13.81 C 17.32 -10.23 C 16.06 -13.81 C 19.75 -11.63 C 19.75 -7.37 C 12.31 -14.54 C 18.52 -9.54 C 14.81 -11.63 C 13.53 -13.81 C 17.32 -11.63 C 13.53 -12.36 C 16.06 -12.36 C 19.75 -10.23 40 1 -1 41 2 -2 42 3 -2 4 31 1 5 32 1 6 33 1 38 7 -2 38 8 -1 39 9 -2 39 10 -1 43 11 -2 44 12 -1 45 13 -1 14 31 2 15 32 2 16 33 2 17 34 2 18 19 1 18 35 2 19 41 1 20 22 1 20 34 1 21 23 1 21 38 1 22 44 1 23 46 1 24 28 1 46 24 -1 25 36 1 25 42 1 26 37 1 26 43 1 27 38 1 27 40 1 28 31 1 29 32 1 36 29 -1 30 33 1 37 30 -1 34 39 1 35 40 1 35 43 1 36 45 1 37 46 1 39 42 1 40 46 1 41 44 1 41 45 1 42 44 1 43 45 1', '46 50 H 18.52 -10.81 H 14.84 -12.65 H 13.53 -14.89 C:22 24.59 -10.08 C:22 18.44 -16.61 C:21 22.24 -14.37 C:33 20.58 -6.21 C:24 18.95 -6.21 C:27 13.03 -15.75 C:22 11.54 -15.70 C:27 17.32 -13.09 C:16 13.53 -10.94 C:11 16.06 -10.94 O 23.41 -12.24 O 16.03 -16.61 O 19.81 -14.42 O 9.92 -14.54 C:124 16.06 -9.54 C:24 14.81 -10.23 C:34 11.11 -12.36 C:34 20.98 -8.10 C:39 12.31 -11.63 C:24 20.98 -9.54 C:66 21.07 -10.91 C:26 14.81 -14.54 C:34 18.52 -12.36 C:46 18.52 -8.10 O 22.16 -10.20 O 17.25 -14.54 O 20.98 -12.30 C:172 23.41 -10.84 C:170 17.25 -15.91 C:170 21.01 -13.70 C:217 11.11 -13.81 C:141 17.32 -10.23 C:75 16.06 -13.81 C:69 19.75 -11.63 C:31 19.75 -7.37 C:47 12.31 -14.54 C:43 18.52 -9.54 C:46 14.81 -11.63 C:52 13.53 -13.81 C:45 17.32 -11.63 C:37 13.53 -12.36 C:45 16.06 -12.36 C:40 19.75 -10.23 40 1 -1 41 2 -2 42 3 -2 4 31 1 5 32 1 6 33 1 38 7 -2 38 8 -1 39 9 -2 39 10 -1 43 11 -2 44 12 -1 45 13 -1 14 31 2 15 32 2 16 33 2 17 34 2 18 19 1 18 35 2 19 41 1 20 22 1 20 34 1 21 23 1 21 38 1 22 44 1 23 46 1 24 28 1 46 24 -1 25 36 1 25 42 1 26 37 1 26 43 1 27 38 1 27 40 1 28 31 1 29 32 1 36 29 -1 30 33 1 37 30 -1 34 39 1 35 40 1 35 43 1 36 45 1 37 46 1 39 42 1 40 46 1 41 44 1 41 45 1 42 44 1 43 45 1', 'C36H54O7', 598.405, 'C', 'hca08_1717_1a', 4430, '', '', '1', 47, NULL, NULL),
(17621, '', '(1R,4S,4αR)-6-Acetyl-1,2,3,4,4α,5-hexahydro-4,4α-dimethylnaphthalene-1,7-diyl Diacetate', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:8002][C:8001](=O)O[C:8]1=[C:7]([C:11]([CH3:13])=O)[CH2:6][C@@:5]2([CH3:14])[C:10](=[CH:9]1)[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@@H:4]2[CH3:15]', 'CC(=O)OC1=C(C(C)=O)C[C@@]2(C)C(=C1)[C@H](OC(C)=O)CC[C@@H]2C', '[CH3:21][C:169](=O)O[C:150]1=[C:121]([C:197]([CH3:31])=O)[CH2:26][C@@:38]2([CH3:17])[C:151](=[CH:125]1)[C@H:72](O[C:170]([CH3:22])=O)[CH2:30][CH2:26][C@@H:43]2[CH3:16]', '23 24 C:8002 20.82 -8.98 C:1002 16.02 -7.59 C:13 19.67 -15.27 C:15 14.80 -15.27 C:14 16.02 -14.56 O 18.42 -8.98 O 17.24 -9.67 O 20.88 -13.16 C:9 17.24 -11.06 C:3 13.58 -13.16 C:2 13.58 -11.75 C:6 17.24 -13.86 O 19.65 -11.06 O 14.80 -9.67 C:8001 19.65 -9.67 C:1001 16.02 -8.98 C:11 19.67 -13.86 C:8 18.45 -11.75 C:7 18.45 -13.16 C:10 16.02 -11.75 C:4 14.80 -13.86 C:1 14.80 -11.06 C:5 16.02 -13.16 1 15 1 2 16 1 3 17 1 21 4 -1 23 5 -1 6 15 2 7 16 2 8 17 2 9 18 1 9 20 2 10 11 1 10 21 1 11 22 1 12 19 1 12 23 1 13 15 1 13 18 1 14 16 1 22 14 -1 17 19 1 18 19 2 20 22 1 20 23 1 21 23 1', '23 24 C 20.82 -8.98 C 16.02 -7.59 C 19.67 -15.27 C 14.80 -15.27 C 16.02 -14.56 O 18.42 -8.98 O 17.24 -9.67 O 20.88 -13.16 C 17.24 -11.06 C 13.58 -13.16 C 13.58 -11.75 C 17.24 -13.86 O 19.65 -11.06 O 14.80 -9.67 C 19.65 -9.67 C 16.02 -8.98 C 19.67 -13.86 C 18.45 -11.75 C 18.45 -13.16 C 16.02 -11.75 C 14.80 -13.86 C 14.80 -11.06 C 16.02 -13.16 1 15 1 2 16 1 3 17 1 21 4 -1 23 5 -1 6 15 2 7 16 2 8 17 2 9 18 1 9 20 2 10 11 1 10 21 1 11 22 1 12 19 1 12 23 1 13 15 1 13 18 1 14 16 1 22 14 -1 17 19 1 18 19 2 20 22 1 20 23 1 21 23 1', '23 24 C:21 20.82 -8.98 C:22 16.02 -7.59 C:31 19.67 -15.27 C:16 14.80 -15.27 C:17 16.02 -14.56 O 18.42 -8.98 O 17.24 -9.67 O 20.88 -13.16 C:125 17.24 -11.06 C:26 13.58 -13.16 C:30 13.58 -11.75 C:26 17.24 -13.86 O 19.65 -11.06 O 14.80 -9.67 C:169 19.65 -9.67 C:170 16.02 -8.98 C:197 19.67 -13.86 C:150 18.45 -11.75 C:121 18.45 -13.16 C:151 16.02 -11.75 C:43 14.80 -13.86 C:72 14.80 -11.06 C:38 16.02 -13.16 1 15 1 2 16 1 3 17 1 21 4 -1 23 5 -1 6 15 2 7 16 2 8 17 2 9 18 1 9 20 2 10 11 1 10 21 1 11 22 1 12 19 1 12 23 1 13 15 1 13 18 1 14 16 1 22 14 -1 17 19 1 18 19 2 20 22 1 20 23 1 21 23 1', 'C18H24O5', 320.19, 'C', 'hca08_1717_2a', 4430, '', '', '1', 47, NULL, NULL),
(17622, '', '(1Z)-1-[(5R,8S,8αR)-5-(Acetyloxy)-3,5,6,7,8,8α-hexahydro-8,8α-dimethyl-3-oxonaphthalen-2(1H)-ylidene]ethyl Acetate', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:11002][C:11001](=O)O[C:11]([CH3:12])=[C:7]1[CH2:6][C@@:5]2([CH3:14])[C:10](=[CH:9][C:8]1=O)[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@@H:4]2[CH3:15]', 'CC(=O)OC(C)=C1C[C@@]2(C)C(=CC1=O)[C@H](OC(C)=O)CC[C@@H]2C', '[CH3:21][C:171](=O)O[C:161]([CH3:19])=[C:122]1[CH2:40][C@@:40]2([CH3:19])[C:155](=[CH:131][C:190]1=O)[C@H:74](O[C:170]([CH3:22])=O)[CH2:31][CH2:26][C@@H:42]2[CH3:16]', '23 24 C:11002 22.10 -13.15 C:1002 14.84 -7.58 C:12 18.48 -15.25 C:15 13.62 -15.25 C:14 14.84 -14.55 O 20.90 -15.25 O 16.07 -9.67 O 18.48 -11.06 C:9 16.07 -11.06 C:3 12.40 -13.15 C:2 12.40 -11.75 C:6 16.07 -13.85 O 19.68 -13.15 O 13.62 -9.67 C:11001 20.90 -13.85 C:1001 14.84 -8.98 C:8 17.28 -11.75 C:11 18.48 -13.85 C:7 17.28 -13.15 C:10 14.84 -11.75 C:4 13.62 -13.85 C:1 13.62 -11.06 C:5 14.84 -13.15 1 15 1 2 16 1 3 18 1 21 4 -1 23 5 -1 6 15 2 7 16 2 8 17 2 9 17 1 9 20 2 10 11 1 10 21 1 11 22 1 12 19 1 12 23 1 13 15 1 13 18 1 14 16 1 22 14 -1 17 19 1 18 19 2 20 22 1 20 23 1 21 23 1', '23 24 C 22.10 -13.15 C 14.84 -7.58 C 18.48 -15.25 C 13.62 -15.25 C 14.84 -14.55 O 20.90 -15.25 O 16.07 -9.67 O 18.48 -11.06 C 16.07 -11.06 C 12.40 -13.15 C 12.40 -11.75 C 16.07 -13.85 O 19.68 -13.15 O 13.62 -9.67 C 20.90 -13.85 C 14.84 -8.98 C 17.28 -11.75 C 18.48 -13.85 C 17.28 -13.15 C 14.84 -11.75 C 13.62 -13.85 C 13.62 -11.06 C 14.84 -13.15 1 15 1 2 16 1 3 18 1 21 4 -1 23 5 -1 6 15 2 7 16 2 8 17 2 9 17 1 9 20 2 10 11 1 10 21 1 11 22 1 12 19 1 12 23 1 13 15 1 13 18 1 14 16 1 22 14 -1 17 19 1 18 19 2 20 22 1 20 23 1 21 23 1', '23 24 C:21 22.10 -13.15 C:22 14.84 -7.58 C:19 18.48 -15.25 C:16 13.62 -15.25 C:19 14.84 -14.55 O 20.90 -15.25 O 16.07 -9.67 O 18.48 -11.06 C:131 16.07 -11.06 C:26 12.40 -13.15 C:31 12.40 -11.75 C:40 16.07 -13.85 O 19.68 -13.15 O 13.62 -9.67 C:171 20.90 -13.85 C:170 14.84 -8.98 C:190 17.28 -11.75 C:161 18.48 -13.85 C:122 17.28 -13.15 C:155 14.84 -11.75 C:42 13.62 -13.85 C:74 13.62 -11.06 C:40 14.84 -13.15 1 15 1 2 16 1 3 18 1 21 4 -1 23 5 -1 6 15 2 7 16 2 8 17 2 9 17 1 9 20 2 10 11 1 10 21 1 11 22 1 12 19 1 12 23 1 13 15 1 13 18 1 14 16 1 22 14 -1 17 19 1 18 19 2 20 22 1 20 23 1 21 23 1', 'C18H24O5', 320.19, 'C', 'hca08_1717_3a', 4430, '', '', '1', 47, NULL, NULL),
(17623, '', '(4R,4αS,5S,8S,8αS)-2,4,4α,5,6,7,8,8α-Octahydro-8α-hydroxy-3,4α,5-trimethyl-2-oxonaphtho[2,3-b]furan-4,8-diyl Diacetate', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:1002][C:1001](=O)O[C@H:1]2[CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]3([CH3:14])[C@@H:6](O[C:6001]([CH3:6002])=O)[c:7]1[c:11]([CH3:13])[c:12](=O)o[c:8]1=[CH:9][C@@:10]23O', 'CC(=O)O[C@H]2CC[C@H](C)[C@@]3(C)[C@@H](OC(C)=O)c1c(C)c(=O)oc1=C[C@@]23O', '[CH3:21][C:170](=O)O[C@H:74]2[CH2:29][CH2:29][C@H:34]([CH3:11])[C@@:46]3([CH3:16])[C@@H:70](O[C:169]([CH3:21])=O)[c:142]1[c:129]([CH3:10])[c:170](=O)o[c:149]1=[CH:107][C@@:76]23O', '26 28 C:1002 15.50 -6.59 C:6002 17.90 -16.25 C:13 19.70 -13.94 C:15 14.26 -14.29 C:14 15.50 -13.59 O 16.72 -8.70 O 19.11 -14.18 O 21.45 -11.46 O 15.50 -9.40 C:9 16.72 -10.04 C:3 13.03 -12.17 C:2 13.03 -10.75 O 14.30 -8.65 O 16.72 -14.23 O 19.26 -10.31 C:1001 15.53 -7.99 C:6001 17.90 -14.89 C:11 19.26 -12.59 C:7 17.94 -12.17 C:12 20.10 -11.46 C:8 17.94 -10.75 C:4 14.26 -12.88 C:1 14.26 -10.04 C:6 16.72 -12.88 C:10 15.50 -10.75 C:5 15.50 -12.17 1 16 1 2 17 1 3 18 1 22 4 -1 26 5 -1 6 16 2 7 17 2 8 20 2 25 9 -1 10 21 2 10 25 1 11 12 1 11 22 1 12 23 1 13 16 1 23 13 -2 14 17 1 24 14 -2 15 20 1 15 21 1 18 19 2 18 20 1 19 21 1 19 24 1 22 26 1 23 25 1 24 26 1 25 26 1', '26 28 C 15.50 -6.59 C 17.90 -16.25 C 19.70 -13.94 C 14.26 -14.29 C 15.50 -13.59 O 16.72 -8.70 O 19.11 -14.18 O 21.45 -11.46 O 15.50 -9.40 C 16.72 -10.04 C 13.03 -12.17 C 13.03 -10.75 O 14.30 -8.65 O 16.72 -14.23 O 19.26 -10.31 C 15.53 -7.99 C 17.90 -14.89 C 19.26 -12.59 C 17.94 -12.17 C 20.10 -11.46 C 17.94 -10.75 C 14.26 -12.88 C 14.26 -10.04 C 16.72 -12.88 C 15.50 -10.75 C 15.50 -12.17 1 16 1 2 17 1 3 18 1 22 4 -1 26 5 -1 6 16 2 7 17 2 8 20 2 25 9 -1 10 21 2 10 25 1 11 12 1 11 22 1 12 23 1 13 16 1 23 13 -2 14 17 1 24 14 -2 15 20 1 15 21 1 18 19 2 18 20 1 19 21 1 19 24 1 22 26 1 23 25 1 24 26 1 25 26 1', '26 28 C:21 15.50 -6.59 C:21 17.90 -16.25 C:10 19.70 -13.94 C:11 14.26 -14.29 C:16 15.50 -13.59 O 16.72 -8.70 O 19.11 -14.18 O 21.45 -11.46 O 15.50 -9.40 C:107 16.72 -10.04 C:29 13.03 -12.17 C:29 13.03 -10.75 O 14.30 -8.65 O 16.72 -14.23 O 19.26 -10.31 C:170 15.53 -7.99 C:169 17.90 -14.89 C:129 19.26 -12.59 C:142 17.94 -12.17 C:170 20.10 -11.46 C:149 17.94 -10.75 C:34 14.26 -12.88 C:74 14.26 -10.04 C:70 16.72 -12.88 C:76 15.50 -10.75 C:46 15.50 -12.17 1 16 1 2 17 1 3 18 1 22 4 -1 26 5 -1 6 16 2 7 17 2 8 20 2 25 9 -1 10 21 2 10 25 1 11 12 1 11 22 1 12 23 1 13 16 1 23 13 -2 14 17 1 24 14 -2 15 20 1 15 21 1 18 19 2 18 20 1 19 21 1 19 24 1 22 26 1 23 25 1 24 26 1 25 26 1', 'C19H24O7', 364.199, 'C', 'hca08_1717_4a', 4430, '', '', '1', 47, NULL, NULL),
(17624, '', '(4S,4αS,5S,8R,8αS)-4,4α,5,6,7,8,8α,9-Octahydro-8,8α-dihydroxy-3,4α,5-trimethylnaphtho[2,3-b]furan-4-yl 2-(Hydroxymethyl)prop-2-enoate', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH2:6003]=[C:6002]([CH3:6201])[C:6001](=O)O[C@@H:6]2[c:7]1[c:11]([CH3:13])[cH:12]o[c:8]1[CH2:9][C@@:10]3(O)[C@H:1](O)[CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]23[CH3:14]', 'C=C(C)C(=O)O[C@@H]2c1c(C)coc1C[C@@]3(O)[C@H](O)CC[C@H](C)[C@@]23C', '[CH2:126]=[C:142]([CH3:60])[C:167](=O)O[C@@H:74]2[c:147]1[c:122]([CH3:9])[cH:147]o[c:136]1[CH2:36][C@@:80]3(O)[C@H:70](O)[CH2:29][CH2:28][C@H:36]([CH3:18])[C@@:52]23[CH3:10]', '24 26 C:6003 17.37 -15.57 C:6201 19.81 -15.53 C:13 20.38 -12.57 C:15 14.96 -12.92 C:14 16.19 -12.22 O 19.81 -12.81 O 14.96 -7.28 O 16.19 -8.04 C:12 20.78 -10.09 C:3 13.73 -10.80 C:2 13.73 -9.38 C:9 17.40 -8.68 O 17.40 -12.86 O 19.94 -8.95 C:6002 18.58 -14.87 C:6001 18.58 -13.52 C:11 19.94 -11.22 C:8 18.62 -9.38 C:7 18.62 -10.80 C:4 14.96 -11.51 C:1 14.96 -8.68 C:6 17.40 -11.51 C:10 16.19 -9.38 C:5 16.19 -10.80 1 15 2 2 15 1 3 17 1 20 4 -1 24 5 -1 6 16 2 21 7 -1 23 8 -1 9 14 1 9 17 2 10 11 1 10 20 1 11 21 1 12 18 1 12 23 1 13 16 1 22 13 -1 14 18 1 15 16 1 17 19 1 18 19 2 19 22 1 20 24 1 21 23 1 22 24 1 23 24 1', '24 26 C 17.37 -15.57 C 19.81 -15.53 C 20.38 -12.57 C 14.96 -12.92 C 16.19 -12.22 O 19.81 -12.81 O 14.96 -7.28 O 16.19 -8.04 C 20.78 -10.09 C 13.73 -10.80 C 13.73 -9.38 C 17.40 -8.68 O 17.40 -12.86 O 19.94 -8.95 C 18.58 -14.87 C 18.58 -13.52 C 19.94 -11.22 C 18.62 -9.38 C 18.62 -10.80 C 14.96 -11.51 C 14.96 -8.68 C 17.40 -11.51 C 16.19 -9.38 C 16.19 -10.80 1 15 2 2 15 1 3 17 1 20 4 -1 24 5 -1 6 16 2 21 7 -1 23 8 -1 9 14 1 9 17 2 10 11 1 10 20 1 11 21 1 12 18 1 12 23 1 13 16 1 22 13 -1 14 18 1 15 16 1 17 19 1 18 19 2 19 22 1 20 24 1 21 23 1 22 24 1 23 24 1', '24 26 C:126 17.37 -15.57 C:60 19.81 -15.53 C:9 20.38 -12.57 C:18 14.96 -12.92 C:10 16.19 -12.22 O 19.81 -12.81 O 14.96 -7.28 O 16.19 -8.04 C:147 20.78 -10.09 C:28 13.73 -10.80 C:29 13.73 -9.38 C:36 17.40 -8.68 O 17.40 -12.86 O 19.94 -8.95 C:142 18.58 -14.87 C:167 18.58 -13.52 C:122 19.94 -11.22 C:136 18.62 -9.38 C:147 18.62 -10.80 C:36 14.96 -11.51 C:70 14.96 -8.68 C:74 17.40 -11.51 C:80 16.19 -9.38 C:52 16.19 -10.80 1 15 2 2 15 1 3 17 1 20 4 -1 24 5 -1 6 16 2 21 7 -1 23 8 -1 9 14 1 9 17 2 10 11 1 10 20 1 11 21 1 12 18 1 12 23 1 13 16 1 22 13 -1 14 18 1 15 16 1 17 19 1 18 19 2 19 22 1 20 24 1 21 23 1 22 24 1 23 24 1', 'C19H26O5', 334.2, 'C', 'hca08_1717_5', 4430, '', '', '1', 47, NULL, NULL),
(17625, '', '(4αS,5S,8R)-5,6,7,8-Tetrahydro-8-hydroxy-3-(1-hydroxypropan-2-yl)-4α,5-dimethylnaphthalen-2(4αH)-one', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:13][CH:11]([CH2:12]O)[C:7]1=[CH:6][C@@:5]2([CH3:14])[C:10](=[CH:9][C:8]1=O)[C@H:1](O)[CH2:2][CH2:3][C@@H:4]2[CH3:15]', 'CC(CO)C1=C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C', '[CH3:16][CH:35]([CH2:68]O)[C:139]1=[CH:153][C@@:44]2([CH3:19])[C:166](=[CH:126][C:188]1=O)[C@H:74](O)[CH2:35][CH2:25][C@@H:42]2[CH3:16]', '18 19 C:13 19.13 -14.17 C:15 14.25 -14.26 C:14 15.48 -13.45 O 19.07 -9.96 O 21.50 -12.75 O 14.25 -8.59 C:9 16.69 -9.96 C:6 16.69 -12.75 C:12 20.32 -12.06 C:3 13.04 -12.06 C:2 13.04 -10.66 C:8 17.88 -10.66 C:7 17.88 -12.06 C:10 15.48 -10.66 C:11 19.13 -12.75 C:4 14.25 -12.75 C:1 14.25 -9.96 C:5 15.48 -12.06 1 15 1 16 2 -1 18 3 -1 4 12 2 5 9 1 17 6 -1 7 12 1 7 14 2 8 13 2 8 18 1 9 15 1 10 11 1 10 16 1 11 17 1 12 13 1 13 15 1 14 17 1 14 18 1 16 18 1', '18 19 C 19.13 -14.17 C 14.25 -14.26 C 15.48 -13.45 O 19.07 -9.96 O 21.50 -12.75 O 14.25 -8.59 C 16.69 -9.96 C 16.69 -12.75 C 20.32 -12.06 C 13.04 -12.06 C 13.04 -10.66 C 17.88 -10.66 C 17.88 -12.06 C 15.48 -10.66 C 19.13 -12.75 C 14.25 -12.75 C 14.25 -9.96 C 15.48 -12.06 1 15 1 16 2 -1 18 3 -1 4 12 2 5 9 1 17 6 -1 7 12 1 7 14 2 8 13 2 8 18 1 9 15 1 10 11 1 10 16 1 11 17 1 12 13 1 13 15 1 14 17 1 14 18 1 16 18 1', '18 19 C:16 19.13 -14.17 C:16 14.25 -14.26 C:19 15.48 -13.45 O 19.07 -9.96 O 21.50 -12.75 O 14.25 -8.59 C:126 16.69 -9.96 C:153 16.69 -12.75 C:68 20.32 -12.06 C:25 13.04 -12.06 C:35 13.04 -10.66 C:188 17.88 -10.66 C:139 17.88 -12.06 C:166 15.48 -10.66 C:35 19.13 -12.75 C:42 14.25 -12.75 C:74 14.25 -9.96 C:44 15.48 -12.06 1 15 1 16 2 -1 18 3 -1 4 12 2 5 9 1 17 6 -1 7 12 1 7 14 2 8 13 2 8 18 1 9 15 1 10 11 1 10 16 1 11 17 1 12 13 1 13 15 1 14 17 1 14 18 1 16 18 1', 'C15H22O3', 250.159, 'C', 'hca08_1717_6', 4430, '', '', '1', 47, NULL, NULL),
(17626, '', '(4αS,5S,8R)-5,6,7,8-Tetrahydro-3,8-dihydroxy-4α,5-dimethylnaphthalen-2(4αH)-one', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:15][C@H:4]2[CH2:3][CH2:2][C@@H:1](O)[C:10]1=[CH:9][C:8](=O)[C:7](O)=[CH:6][C@@:5]12[CH3:14]', 'C[C@H]2CC[C@@H](O)C1=CC(=O)C(O)=C[C@@]12C', '[CH3:17][C@H:43]2[CH2:25][CH2:35][C@@H:74](O)[C:169]1=[CH:124][C:182](=O)[C:146](O)=[CH:127][C@@:45]12[CH3:20]', '15 16 C:15 15.40 -14.23 C:14 16.63 -13.42 O 20.21 -9.94 O 20.27 -12.73 O 15.40 -8.57 C:9 17.83 -9.94 C:6 17.83 -12.73 C:3 14.19 -12.04 C:2 14.19 -10.64 C:8 19.02 -10.64 C:7 19.02 -12.04 C:10 16.63 -10.64 C:4 15.40 -12.73 C:1 15.40 -9.94 C:5 16.63 -12.04 13 1 -1 15 2 -1 3 10 2 4 11 1 14 5 -1 6 10 1 6 12 2 7 11 2 7 15 1 8 9 1 8 13 1 9 14 1 10 11 1 12 14 1 12 15 1 13 15 1', '15 16 C 15.40 -14.23 C 16.63 -13.42 O 20.21 -9.94 O 20.27 -12.73 O 15.40 -8.57 C 17.83 -9.94 C 17.83 -12.73 C 14.19 -12.04 C 14.19 -10.64 C 19.02 -10.64 C 19.02 -12.04 C 16.63 -10.64 C 15.40 -12.73 C 15.40 -9.94 C 16.63 -12.04 13 1 -1 15 2 -1 3 10 2 4 11 1 14 5 -1 6 10 1 6 12 2 7 11 2 7 15 1 8 9 1 8 13 1 9 14 1 10 11 1 12 14 1 12 15 1 13 15 1', '15 16 C:17 15.40 -14.23 C:20 16.63 -13.42 O 20.21 -9.94 O 20.27 -12.73 O 15.40 -8.57 C:124 17.83 -9.94 C:127 17.83 -12.73 C:25 14.19 -12.04 C:35 14.19 -10.64 C:182 19.02 -10.64 C:146 19.02 -12.04 C:169 16.63 -10.64 C:43 15.40 -12.73 C:74 15.40 -9.94 C:45 16.63 -12.04 13 1 -1 15 2 -1 3 10 2 4 11 1 14 5 -1 6 10 1 6 12 2 7 11 2 7 15 1 8 9 1 8 13 1 9 14 1 10 11 1 12 14 1 12 15 1 13 15 1', 'C12H16O3', 208.127, 'C', 'hca08_1717_7', 4430, '', '', '1', 47, NULL, NULL),
(17627, '', '(2R,5R,8S,8αR)-1,2,3,5,6,7,8,8α-Octahydro-5-hydroxy-8,8α-dimethyl-3-oxonaphthalen-2-yl Acetate', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:7002][C:7001](=O)O[C@@H:7]1[CH2:6][C@@:5]2([CH3:14])[C:10](=[CH:9][C:8]1=O)[C@H:1](O)[CH2:2][CH2:3][C@@H:4]2[CH3:15]', 'CC(=O)O[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C', '[CH3:21][C:171](=O)O[C@@H:72]1[CH2:43][C@@:41]2([CH3:15])[C:171](=[CH:125][C:195]1=O)[C@H:73](O)[CH2:33][CH2:30][C@@H:44]2[CH3:19]', '18 19 C:7002 20.90 -14.52 C:15 14.78 -13.95 C:14 16.01 -13.14 O 18.47 -14.57 O 19.59 -9.66 O 14.78 -8.29 C:9 17.21 -9.66 C:3 13.57 -11.76 C:2 13.57 -10.36 C:6 17.21 -12.45 O 19.65 -12.45 C:7001 19.67 -13.85 C:8 18.40 -10.36 C:10 16.01 -10.36 C:4 14.78 -12.45 C:1 14.78 -9.66 C:7 18.40 -11.76 C:5 16.01 -11.76 1 12 1 15 2 -1 18 3 -1 4 12 2 5 13 2 16 6 -1 7 13 1 7 14 2 8 9 1 8 15 1 9 16 1 10 17 1 10 18 1 11 12 1 17 11 -2 13 17 1 14 16 1 14 18 1 15 18 1', '18 19 C 20.90 -14.52 C 14.78 -13.95 C 16.01 -13.14 O 18.47 -14.57 O 19.59 -9.66 O 14.78 -8.29 C 17.21 -9.66 C 13.57 -11.76 C 13.57 -10.36 C 17.21 -12.45 O 19.65 -12.45 C 19.67 -13.85 C 18.40 -10.36 C 16.01 -10.36 C 14.78 -12.45 C 14.78 -9.66 C 18.40 -11.76 C 16.01 -11.76 1 12 1 15 2 -1 18 3 -1 4 12 2 5 13 2 16 6 -1 7 13 1 7 14 2 8 9 1 8 15 1 9 16 1 10 17 1 10 18 1 11 12 1 17 11 -2 13 17 1 14 16 1 14 18 1 15 18 1', '18 19 C:21 20.90 -14.52 C:19 14.78 -13.95 C:15 16.01 -13.14 O 18.47 -14.57 O 19.59 -9.66 O 14.78 -8.29 C:125 17.21 -9.66 C:30 13.57 -11.76 C:33 13.57 -10.36 C:43 17.21 -12.45 O 19.65 -12.45 C:171 19.67 -13.85 C:195 18.40 -10.36 C:171 16.01 -10.36 C:44 14.78 -12.45 C:73 14.78 -9.66 C:72 18.40 -11.76 C:41 16.01 -11.76 1 12 1 15 2 -1 18 3 -1 4 12 2 5 13 2 16 6 -1 7 13 1 7 14 2 8 9 1 8 15 1 9 16 1 10 17 1 10 18 1 11 12 1 17 11 -2 13 17 1 14 16 1 14 18 1 15 18 1', 'C14H20O4', 252.147, 'C', 'hca08_1717_8', 4430, '', '', '1', 47, NULL, NULL),
(17628, '', '6β-Angeloyloxyfuranoeremophilan-15-oic acid', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@:10]13[CH2:1][CH2:2][CH2:3][C@H:4]([C:15](=O)O)[C@@:5]1([CH3:14])[C@H:6](O[C:6001](=O)[C:6002]([CH3:6201])=[CH:6003][CH3:6004])[c:7]2[c:11]([CH3:13])[cH:12]o[c:8]2[CH2:9]3', '[H][C@]13CCC[C@H](C(=O)O)[C@@]1(C)[C@H](OC(=O)C(C)=CC)c2c(C)coc2C3', '[H][C@:37]13[CH2:26][CH2:25][CH2:21][C@H:45]([C:180](=O)O)[C@@:40]1([CH3:19])[C@H:69](O[C:168](=O)[C:129]([CH3:21])=[CH:138][CH3:16])[c:116]2[c:120]([CH3:9])[cH:139]o[c:152]2[CH2:27]3', '26 28 H 16.06 -7.77 C:6004 20.93 -14.35 C:6201 17.29 -15.09 C:13 20.30 -12.08 C:14 16.06 -11.72 O 15.98 -13.17 O 19.73 -12.31 O 13.64 -13.12 C:6003 19.73 -15.06 C:12 20.70 -9.58 C:2 13.58 -8.87 C:3 13.58 -10.29 C:1 14.82 -8.15 C:9 17.29 -8.15 O 17.29 -12.38 O 19.86 -8.43 C:6002 18.51 -14.40 C:15 14.82 -12.44 C:6001 18.51 -13.03 C:11 19.86 -10.71 C:8 18.51 -8.87 C:7 18.51 -10.29 C:4 14.82 -11.01 C:6 17.29 -11.01 C:10 16.06 -8.87 C:5 16.06 -10.29 25 1 -1 2 9 1 3 17 1 4 20 1 26 5 -1 6 18 2 7 19 2 8 18 1 9 17 2 10 16 1 10 20 2 11 12 1 11 13 1 12 23 1 13 25 1 14 21 1 14 25 1 15 19 1 24 15 -1 16 21 1 17 19 1 23 18 -1 20 22 1 21 22 2 22 24 1 23 26 1 24 26 1 25 26 1', '26 28 H 16.06 -7.77 C 20.93 -14.35 C 17.29 -15.09 C 20.30 -12.08 C 16.06 -11.72 O 15.98 -13.17 O 19.73 -12.31 O 13.64 -13.12 C 19.73 -15.06 C 20.70 -9.58 C 13.58 -8.87 C 13.58 -10.29 C 14.82 -8.15 C 17.29 -8.15 O 17.29 -12.38 O 19.86 -8.43 C 18.51 -14.40 C 14.82 -12.44 C 18.51 -13.03 C 19.86 -10.71 C 18.51 -8.87 C 18.51 -10.29 C 14.82 -11.01 C 17.29 -11.01 C 16.06 -8.87 C 16.06 -10.29 25 1 -1 2 9 1 3 17 1 4 20 1 26 5 -1 6 18 2 7 19 2 8 18 1 9 17 2 10 16 1 10 20 2 11 12 1 11 13 1 12 23 1 13 25 1 14 21 1 14 25 1 15 19 1 24 15 -1 16 21 1 17 19 1 23 18 -1 20 22 1 21 22 2 22 24 1 23 26 1 24 26 1 25 26 1', '26 28 H 16.06 -7.77 C:16 20.93 -14.35 C:21 17.29 -15.09 C:9 20.30 -12.08 C:19 16.06 -11.72 O 15.98 -13.17 O 19.73 -12.31 O 13.64 -13.12 C:138 19.73 -15.06 C:139 20.70 -9.58 C:25 13.58 -8.87 C:21 13.58 -10.29 C:26 14.82 -8.15 C:27 17.29 -8.15 O 17.29 -12.38 O 19.86 -8.43 C:129 18.51 -14.40 C:180 14.82 -12.44 C:168 18.51 -13.03 C:120 19.86 -10.71 C:152 18.51 -8.87 C:116 18.51 -10.29 C:45 14.82 -11.01 C:69 17.29 -11.01 C:37 16.06 -8.87 C:40 16.06 -10.29 25 1 -1 2 9 1 3 17 1 4 20 1 26 5 -1 6 18 2 7 19 2 8 18 1 9 17 2 10 16 1 10 20 2 11 12 1 11 13 1 12 23 1 13 25 1 14 21 1 14 25 1 15 19 1 24 15 -1 16 21 1 17 19 1 23 18 -1 20 22 1 21 22 2 22 24 1 23 26 1 24 26 1 25 26 1', 'C20H26O5', 346.219, 'B', 'ph08_1158_1', 4431, '1', '', '1', 47, NULL, NULL),
(17629, '', '6β-Angeloyloxyfuranoeremophilan-15-oic acid', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@:10]13[CH2:1][CH2:2][CH2:3][C@H:4]([C:15](=O)O)[C@@:5]1([CH3:14])[C@H:6](O[C:6001](=O)[C:6002]([CH3:6201])=[CH:6003][CH3:6004])[c:7]2[c:11]([CH3:13])[cH:12]o[c:8]2[CH2:9]3', '[H][C@]13CCC[C@H](C(=O)O)[C@@]1(C)[C@H](OC(=O)C(C)=CC)c2c(C)coc2C3', '[H][C@:36]13[CH2:26][CH2:24][CH2:20][C@H:44]([C:176](=O)O)[C@@:40]1([CH3:18])[C@H:69](O[C:167](=O)[C:128]([CH3:20])=[CH:137][CH3:15])[c:116]2[c:120]([CH3:8])[cH:138]o[c:151]2[CH2:27]3', '26 28 H 16.06 -7.77 C:6004 20.93 -14.35 C:6201 17.29 -15.09 C:13 20.30 -12.08 C:14 16.06 -11.72 O 15.98 -13.17 O 19.73 -12.31 O 13.64 -13.12 C:6003 19.73 -15.06 C:12 20.70 -9.58 C:2 13.58 -8.87 C:3 13.58 -10.29 C:1 14.82 -8.15 C:9 17.29 -8.15 O 17.29 -12.38 O 19.86 -8.43 C:6002 18.51 -14.40 C:15 14.82 -12.44 C:6001 18.51 -13.03 C:11 19.86 -10.71 C:8 18.51 -8.87 C:7 18.51 -10.29 C:4 14.82 -11.01 C:6 17.29 -11.01 C:10 16.06 -8.87 C:5 16.06 -10.29 25 1 -1 2 9 1 3 17 1 4 20 1 26 5 -1 6 18 2 7 19 2 8 18 1 9 17 2 10 16 1 10 20 2 11 12 1 11 13 1 12 23 1 13 25 1 14 21 1 14 25 1 15 19 1 24 15 -1 16 21 1 17 19 1 23 18 -1 20 22 1 21 22 2 22 24 1 23 26 1 24 26 1 25 26 1', '26 28 H 16.06 -7.77 C 20.93 -14.35 C 17.29 -15.09 C 20.30 -12.08 C 16.06 -11.72 O 15.98 -13.17 O 19.73 -12.31 O 13.64 -13.12 C 19.73 -15.06 C 20.70 -9.58 C 13.58 -8.87 C 13.58 -10.29 C 14.82 -8.15 C 17.29 -8.15 O 17.29 -12.38 O 19.86 -8.43 C 18.51 -14.40 C 14.82 -12.44 C 18.51 -13.03 C 19.86 -10.71 C 18.51 -8.87 C 18.51 -10.29 C 14.82 -11.01 C 17.29 -11.01 C 16.06 -8.87 C 16.06 -10.29 25 1 -1 2 9 1 3 17 1 4 20 1 26 5 -1 6 18 2 7 19 2 8 18 1 9 17 2 10 16 1 10 20 2 11 12 1 11 13 1 12 23 1 13 25 1 14 21 1 14 25 1 15 19 1 24 15 -1 16 21 1 17 19 1 23 18 -1 20 22 1 21 22 2 22 24 1 23 26 1 24 26 1 25 26 1', '26 28 H 16.06 -7.77 C:15 20.93 -14.35 C:20 17.29 -15.09 C:8 20.30 -12.08 C:18 16.06 -11.72 O 15.98 -13.17 O 19.73 -12.31 O 13.64 -13.12 C:137 19.73 -15.06 C:138 20.70 -9.58 C:24 13.58 -8.87 C:20 13.58 -10.29 C:26 14.82 -8.15 C:27 17.29 -8.15 O 17.29 -12.38 O 19.86 -8.43 C:128 18.51 -14.40 C:176 14.82 -12.44 C:167 18.51 -13.03 C:120 19.86 -10.71 C:151 18.51 -8.87 C:116 18.51 -10.29 C:44 14.82 -11.01 C:69 17.29 -11.01 C:36 16.06 -8.87 C:40 16.06 -10.29 25 1 -1 2 9 1 3 17 1 4 20 1 26 5 -1 6 18 2 7 19 2 8 18 1 9 17 2 10 16 1 10 20 2 11 12 1 11 13 1 12 23 1 13 25 1 14 21 1 14 25 1 15 19 1 24 15 -1 16 21 1 17 19 1 23 18 -1 20 22 1 21 22 2 22 24 1 23 26 1 24 26 1 25 26 1', 'C20H26O5', 346.219, 'P', 'ph08_1158_1', 4431, '1', '', '1', 47, 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
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(17639, 'Subspicatin A', '10βH-1β-Angeloyloxyfuranoeremophilan-13-ol', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@@:10]23[CH2:9][c:8]1o[cH:12][c:11]([CH2:13]O)[c:7]1[CH2:6][C@:5]2([CH3:14])[C@@H:4]([CH3:15])[CH2:3][CH2:2][C@H:1]3O[C:1001](=O)[C:1002]([CH3:1201])=[CH:1003][CH3:1004]', '[H][C@@]23Cc1occ(CO)c1C[C@]2(C)[C@@H](C)CC[C@H]3OC(=O)C(C)=CC', '[H][C@@:41]23[CH2:21][c:149]1o[cH:139][c:126]([CH2:56]O)[c:115]1[CH2:30][C@:37]2([CH3:25])[C@@H:37]([CH3:15])[CH2:27][CH2:27][C@H:72]3O[C:167](=O)[C:128]([CH3:21])=[CH:138][CH3:16]', '25 27 H 16.16 -10.66 C:1004 18.47 -7.61 C:1201 14.91 -6.90 C:15 14.91 -15.33 C:14 16.16 -14.61 O 17.32 -9.67 O 19.48 -15.99 C:1003 17.29 -6.90 C:12 20.80 -12.47 C:13 20.40 -14.98 C:3 13.67 -13.18 C:2 13.67 -11.76 C:9 17.38 -11.04 C:6 17.38 -13.90 O 14.91 -9.67 O 19.96 -11.32 C:1002 16.10 -7.61 C:1001 16.10 -8.99 C:11 19.96 -13.61 C:8 18.62 -11.76 C:7 18.62 -13.18 C:4 14.91 -13.90 C:1 14.91 -11.04 C:10 16.16 -11.76 C:5 16.16 -13.18 24 1 -1 2 8 1 3 17 1 22 4 -1 25 5 -1 6 18 2 7 10 1 8 17 2 9 16 1 9 19 2 10 19 1 11 12 1 11 22 1 12 23 1 13 20 1 13 24 1 14 21 1 14 25 1 15 18 1 23 15 -1 16 20 1 17 18 1 19 21 1 20 21 2 22 25 1 23 24 1 24 25 1', '25 27 H 16.16 -10.66 C 18.47 -7.61 C 14.91 -6.90 C 14.91 -15.33 C 16.16 -14.61 O 17.32 -9.67 O 19.48 -15.99 C 17.29 -6.90 C 20.80 -12.47 C 20.40 -14.98 C 13.67 -13.18 C 13.67 -11.76 C 17.38 -11.04 C 17.38 -13.90 O 14.91 -9.67 O 19.96 -11.32 C 16.10 -7.61 C 16.10 -8.99 C 19.96 -13.61 C 18.62 -11.76 C 18.62 -13.18 C 14.91 -13.90 C 14.91 -11.04 C 16.16 -11.76 C 16.16 -13.18 24 1 -1 2 8 1 3 17 1 22 4 -1 25 5 -1 6 18 2 7 10 1 8 17 2 9 16 1 9 19 2 10 19 1 11 12 1 11 22 1 12 23 1 13 20 1 13 24 1 14 21 1 14 25 1 15 18 1 23 15 -1 16 20 1 17 18 1 19 21 1 20 21 2 22 25 1 23 24 1 24 25 1', '25 27 H 16.16 -10.66 C:16 18.47 -7.61 C:21 14.91 -6.90 C:15 14.91 -15.33 C:25 16.16 -14.61 O 17.32 -9.67 O 19.48 -15.99 C:138 17.29 -6.90 C:139 20.80 -12.47 C:56 20.40 -14.98 C:27 13.67 -13.18 C:27 13.67 -11.76 C:21 17.38 -11.04 C:30 17.38 -13.90 O 14.91 -9.67 O 19.96 -11.32 C:128 16.10 -7.61 C:167 16.10 -8.99 C:126 19.96 -13.61 C:149 18.62 -11.76 C:115 18.62 -13.18 C:37 14.91 -13.90 C:72 14.91 -11.04 C:41 16.16 -11.76 C:37 16.16 -13.18 24 1 -1 2 8 1 3 17 1 22 4 -1 25 5 -1 6 18 2 7 10 1 8 17 2 9 16 1 9 19 2 10 19 1 11 12 1 11 22 1 12 23 1 13 20 1 13 24 1 14 21 1 14 25 1 15 18 1 23 15 -1 16 20 1 17 18 1 19 21 1 20 21 2 22 25 1 23 24 1 24 25 1', 'C20H28O4', 332.22, 'B', 'tt08_9136_1', 4433, '', '', '1', 47, NULL, NULL),
(17640, 'Subspicatin B', '10βH-1β-Angeloyloxyfuranoeremophilan-6β-ol', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@@:10]23[CH2:9][c:8]1o[cH:12][c:11]([CH3:13])[c:7]1[C@@H:6](O)[C@:5]2([CH3:14])[C@@H:4]([CH3:15])[CH2:3][CH2:2][C@H:1]3O[C:1001](=O)[C:1002]([CH3:1201])=[CH:1003][CH3:1004]', '[H][C@@]23Cc1occ(C)c1[C@@H](O)[C@]2(C)[C@@H](C)CC[C@H]3OC(=O)C(C)=CC', '[H][C@@:42]23[CH2:21][c:149]1o[cH:139][c:120]([CH3:9])[c:119]1[C@@H:68](O)[C@:42]2([CH3:19])[C@@H:31]([CH3:15])[CH2:27][CH2:27][C@H:72]3O[C:167](=O)[C:128]([CH3:21])=[CH:138][CH3:16]', '25 27 H 16.15 -10.99 C:1004 18.46 -7.94 C:1201 14.90 -7.23 C:13 20.39 -15.30 C:15 14.90 -15.65 C:14 16.15 -14.93 O 17.31 -10.00 O 17.35 -15.62 C:1003 17.28 -7.23 C:12 20.79 -12.79 C:3 13.66 -13.50 C:2 13.66 -12.08 C:9 17.35 -11.37 O 14.90 -10.00 O 19.95 -11.65 C:1002 16.09 -7.94 C:1001 16.09 -9.32 C:11 19.95 -13.93 C:8 18.61 -12.08 C:7 18.61 -13.50 C:4 14.90 -14.22 C:6 17.37 -14.22 C:1 14.90 -11.37 C:10 16.15 -12.08 C:5 16.15 -13.50 24 1 -1 2 9 1 3 16 1 4 18 1 21 5 -1 25 6 -1 7 17 2 22 8 -1 9 16 2 10 15 1 10 18 2 11 12 1 11 21 1 12 23 1 13 19 1 13 24 1 14 17 1 23 14 -1 15 19 1 16 17 1 18 20 1 19 20 2 20 22 1 21 25 1 22 25 1 23 24 1 24 25 1', '25 27 H 16.15 -10.99 C 18.46 -7.94 C 14.90 -7.23 C 20.39 -15.30 C 14.90 -15.65 C 16.15 -14.93 O 17.31 -10.00 O 17.35 -15.62 C 17.28 -7.23 C 20.79 -12.79 C 13.66 -13.50 C 13.66 -12.08 C 17.35 -11.37 O 14.90 -10.00 O 19.95 -11.65 C 16.09 -7.94 C 16.09 -9.32 C 19.95 -13.93 C 18.61 -12.08 C 18.61 -13.50 C 14.90 -14.22 C 17.37 -14.22 C 14.90 -11.37 C 16.15 -12.08 C 16.15 -13.50 24 1 -1 2 9 1 3 16 1 4 18 1 21 5 -1 25 6 -1 7 17 2 22 8 -1 9 16 2 10 15 1 10 18 2 11 12 1 11 21 1 12 23 1 13 19 1 13 24 1 14 17 1 23 14 -1 15 19 1 16 17 1 18 20 1 19 20 2 20 22 1 21 25 1 22 25 1 23 24 1 24 25 1', '25 27 H 16.15 -10.99 C:16 18.46 -7.94 C:21 14.90 -7.23 C:9 20.39 -15.30 C:15 14.90 -15.65 C:19 16.15 -14.93 O 17.31 -10.00 O 17.35 -15.62 C:138 17.28 -7.23 C:139 20.79 -12.79 C:27 13.66 -13.50 C:27 13.66 -12.08 C:21 17.35 -11.37 O 14.90 -10.00 O 19.95 -11.65 C:128 16.09 -7.94 C:167 16.09 -9.32 C:120 19.95 -13.93 C:149 18.61 -12.08 C:119 18.61 -13.50 C:31 14.90 -14.22 C:68 17.37 -14.22 C:72 14.90 -11.37 C:42 16.15 -12.08 C:42 16.15 -13.50 24 1 -1 2 9 1 3 16 1 4 18 1 21 5 -1 25 6 -1 7 17 2 22 8 -1 9 16 2 10 15 1 10 18 2 11 12 1 11 21 1 12 23 1 13 19 1 13 24 1 14 17 1 23 14 -1 15 19 1 16 17 1 18 20 1 19 20 2 20 22 1 21 25 1 22 25 1 23 24 1 24 25 1', 'C20H28O4', 332.22, 'B', 'tt08_9136_2', 4433, '1', '', '1', 47, NULL, NULL),
(17641, 'Subspicatin C', '10βH-1β-Angeloyloxyfuranoeremophilane', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@@:10]23[CH2:9][c:8]1o[cH:12][c:11]([CH3:13])[c:7]1[CH2:6][C@:5]2([CH3:14])[C@@H:4]([CH3:15])[CH2:3][CH2:2][C@H:1]3O[C:1001](=O)[C:1002]([CH3:1201])=[CH:1003][CH3:1004]', '[H][C@@]23Cc1occ(C)c1C[C@]2(C)[C@@H](C)CC[C@H]3OC(=O)C(C)=CC', '[H][C@@:41]23[CH2:22][c:148]1o[cH:138][c:120]([CH3:8])[c:116]1[CH2:30][C@:37]2([CH3:25])[C@@H:37]([CH3:15])[CH2:27][CH2:27][C@H:72]3O[C:167](=O)[C:128]([CH3:21])=[CH:137][CH3:16]', '24 26 H 16.15 -10.99 C:1004 18.46 -7.94 C:1201 14.90 -7.23 C:13 20.39 -15.30 C:15 14.90 -15.65 C:14 16.15 -14.93 O 17.31 -10.00 C:1003 17.28 -7.23 C:12 20.79 -12.79 C:3 13.66 -13.50 C:2 13.66 -12.08 C:9 17.37 -11.37 C:6 17.37 -14.22 O 14.90 -10.00 O 19.95 -11.65 C:1002 16.09 -7.94 C:1001 16.09 -9.32 C:11 19.95 -13.93 C:8 18.61 -12.08 C:7 18.61 -13.50 C:4 14.90 -14.22 C:1 14.90 -11.37 C:10 16.15 -12.08 C:5 16.15 -13.50 23 1 -1 2 8 1 3 16 1 4 18 1 21 5 -1 24 6 -1 7 17 2 8 16 2 9 15 1 9 18 2 10 11 1 10 21 1 11 22 1 12 19 1 12 23 1 13 20 1 13 24 1 14 17 1 22 14 -1 15 19 1 16 17 1 18 20 1 19 20 2 21 24 1 22 23 1 23 24 1', '24 26 H 16.15 -10.99 C 18.46 -7.94 C 14.90 -7.23 C 20.39 -15.30 C 14.90 -15.65 C 16.15 -14.93 O 17.31 -10.00 C 17.28 -7.23 C 20.79 -12.79 C 13.66 -13.50 C 13.66 -12.08 C 17.37 -11.37 C 17.37 -14.22 O 14.90 -10.00 O 19.95 -11.65 C 16.09 -7.94 C 16.09 -9.32 C 19.95 -13.93 C 18.61 -12.08 C 18.61 -13.50 C 14.90 -14.22 C 14.90 -11.37 C 16.15 -12.08 C 16.15 -13.50 23 1 -1 2 8 1 3 16 1 4 18 1 21 5 -1 24 6 -1 7 17 2 8 16 2 9 15 1 9 18 2 10 11 1 10 21 1 11 22 1 12 19 1 12 23 1 13 20 1 13 24 1 14 17 1 22 14 -1 15 19 1 16 17 1 18 20 1 19 20 2 21 24 1 22 23 1 23 24 1', '24 26 H 16.15 -10.99 C:16 18.46 -7.94 C:21 14.90 -7.23 C:8 20.39 -15.30 C:15 14.90 -15.65 C:25 16.15 -14.93 O 17.31 -10.00 C:137 17.28 -7.23 C:138 20.79 -12.79 C:27 13.66 -13.50 C:27 13.66 -12.08 C:22 17.37 -11.37 C:30 17.37 -14.22 O 14.90 -10.00 O 19.95 -11.65 C:128 16.09 -7.94 C:167 16.09 -9.32 C:120 19.95 -13.93 C:148 18.61 -12.08 C:116 18.61 -13.50 C:37 14.90 -14.22 C:72 14.90 -11.37 C:41 16.15 -12.08 C:37 16.15 -13.50 23 1 -1 2 8 1 3 16 1 4 18 1 21 5 -1 24 6 -1 7 17 2 8 16 2 9 15 1 9 18 2 10 11 1 10 21 1 11 22 1 12 19 1 12 23 1 13 20 1 13 24 1 14 17 1 22 14 -1 15 19 1 16 17 1 18 20 1 19 20 2 21 24 1 22 23 1 23 24 1', 'C20H28O3', 316.22, 'B', 'tt08_9136_3', 4433, '1', '', '1', 47, NULL, NULL),
(17642, 'Subspicatin D', '10βH,11αH-1β-Angeloyloxy-7β,8β-epoxy-6bhydroxyeremophilan-12,8-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@@:10]34[CH2:9][C@:8]12O[C:12](=O)[C@@H:11]([CH3:13])[C@:7]1(O2)[C@@H:6](O)[C@:5]3([CH3:14])[C@@H:4]([CH3:15])[CH2:3][CH2:2][C@H:1]4O[C:1001](=O)[C:1002]([CH3:1201])=[CH:1003][CH3:1004]', '[H][C@@]34C[C@]12OC(=O)[C@@H](C)[C@]1(O2)[C@@H](O)[C@]3(C)[C@@H](C)CC[C@H]4OC(=O)C(C)=CC', '[H][C@@:39]34[CH2:19][C@:87]12O[C:176](=O)[C@@H:41]([CH3:12])[C@:67]1(O2)[C@@H:67](O)[C@:42]3([CH3:19])[C@@H:31]([CH3:14])[CH2:26][CH2:27][C@H:71]4O[C:167](=O)[C:128]([CH3:21])=[CH:138][CH3:16]', '27 30 H 15.48 -10.99 C:1004 17.79 -7.94 C:1201 14.23 -7.23 C:15 14.23 -15.65 C:13 19.72 -15.30 C:14 15.48 -14.93 O 16.64 -10.00 O 21.52 -12.79 O 16.68 -15.62 C:1003 16.61 -7.23 C:3 12.99 -13.50 C:2 12.99 -12.08 C:9 16.68 -11.37 O 14.23 -10.00 O 19.28 -11.65 O 19.15 -12.79 C:1002 15.42 -7.94 C:1001 15.42 -9.32 C:12 20.12 -12.79 C:4 14.23 -14.22 C:11 19.28 -13.93 C:6 16.68 -14.22 C:1 14.23 -11.37 C:10 15.48 -12.08 C:5 15.48 -13.50 C:8 17.94 -12.08 C:7 17.94 -13.50 24 1 -1 2 10 1 3 17 1 20 4 -1 21 5 -1 25 6 -1 7 18 2 8 19 2 22 9 -1 10 17 2 11 12 1 11 20 1 12 23 1 13 24 1 13 26 1 14 18 1 23 14 -1 15 19 1 15 26 1 26 16 -1 27 16 -1 17 18 1 19 21 1 20 25 1 21 27 1 22 25 1 22 27 1 23 24 1 24 25 1 26 27 1', '27 30 H 15.48 -10.99 C 17.79 -7.94 C 14.23 -7.23 C 14.23 -15.65 C 19.72 -15.30 C 15.48 -14.93 O 16.64 -10.00 O 21.52 -12.79 O 16.68 -15.62 C 16.61 -7.23 C 12.99 -13.50 C 12.99 -12.08 C 16.68 -11.37 O 14.23 -10.00 O 19.28 -11.65 O 19.15 -12.79 C 15.42 -7.94 C 15.42 -9.32 C 20.12 -12.79 C 14.23 -14.22 C 19.28 -13.93 C 16.68 -14.22 C 14.23 -11.37 C 15.48 -12.08 C 15.48 -13.50 C 17.94 -12.08 C 17.94 -13.50 24 1 -1 2 10 1 3 17 1 20 4 -1 21 5 -1 25 6 -1 7 18 2 8 19 2 22 9 -1 10 17 2 11 12 1 11 20 1 12 23 1 13 24 1 13 26 1 14 18 1 23 14 -1 15 19 1 15 26 1 26 16 -1 27 16 -1 17 18 1 19 21 1 20 25 1 21 27 1 22 25 1 22 27 1 23 24 1 24 25 1 26 27 1', '27 30 H 15.48 -10.99 C:16 17.79 -7.94 C:21 14.23 -7.23 C:14 14.23 -15.65 C:12 19.72 -15.30 C:19 15.48 -14.93 O 16.64 -10.00 O 21.52 -12.79 O 16.68 -15.62 C:138 16.61 -7.23 C:26 12.99 -13.50 C:27 12.99 -12.08 C:19 16.68 -11.37 O 14.23 -10.00 O 19.28 -11.65 O 19.15 -12.79 C:128 15.42 -7.94 C:167 15.42 -9.32 C:176 20.12 -12.79 C:31 14.23 -14.22 C:41 19.28 -13.93 C:67 16.68 -14.22 C:71 14.23 -11.37 C:39 15.48 -12.08 C:42 15.48 -13.50 C:87 17.94 -12.08 C:67 17.94 -13.50 24 1 -1 2 10 1 3 17 1 20 4 -1 21 5 -1 25 6 -1 7 18 2 8 19 2 22 9 -1 10 17 2 11 12 1 11 20 1 12 23 1 13 24 1 13 26 1 14 18 1 23 14 -1 15 19 1 15 26 1 26 16 -1 27 16 -1 17 18 1 19 21 1 20 25 1 21 27 1 22 25 1 22 27 1 23 24 1 24 25 1 26 27 1', 'C20H28O6', 364.218, 'B', 'tt08_9136_4', 4433, '', '', '1', 47, NULL, NULL),
(17643, '', '10βH,11αH-7α-Hydroxy-8-oxoeremophilan-12,6-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@:10]13[CH2:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]1([CH3:14])[C@:6]2([H])O[C:12](=O)[C@H:11]([CH3:13])[C@:7]2(O)[C:8](=O)[CH2:9]3', '[H][C@]13CCC[C@H](C)[C@@]1(C)[C@]2([H])OC(=O)[C@H](C)[C@]2(O)C(=O)C3', '[H][C@:36]13[CH2:29][CH2:21][CH2:30][C@H:31]([CH3:16])[C@@:39]1([CH3:17])[C@:88]2([H])O[C:174](=O)[C@H:47]([CH3:9])[C@:81]2(O)[C:212](=O)[CH2:40]3', '21 23 H 16.02 -8.40 H 17.28 -10.66 C:15 14.77 -13.14 C:13 20.98 -11.62 C:14 16.02 -12.42 O 19.72 -14.42 O 19.72 -8.81 O 18.54 -12.37 C:2 13.53 -9.52 C:3 13.53 -10.97 C:1 14.77 -8.81 C:9 17.28 -8.81 O 17.60 -13.07 C:12 19.02 -13.23 C:8 18.54 -9.52 C:4 14.77 -11.69 C:11 19.59 -11.91 C:10 16.02 -9.52 C:6 17.28 -11.69 C:5 16.02 -10.97 C:7 18.53 -10.97 18 1 -1 19 2 -2 16 3 -1 17 4 -1 20 5 -1 6 14 2 7 15 2 21 8 -2 9 10 1 9 11 1 10 16 1 11 18 1 12 15 1 12 18 1 13 14 1 13 19 1 14 17 1 15 21 1 16 20 1 17 21 1 18 20 1 19 20 1 19 21 1', '21 23 H 16.02 -8.40 H 17.28 -10.66 C 14.77 -13.14 C 20.98 -11.62 C 16.02 -12.42 O 19.72 -14.42 O 19.72 -8.81 O 18.54 -12.37 C 13.53 -9.52 C 13.53 -10.97 C 14.77 -8.81 C 17.28 -8.81 O 17.60 -13.07 C 19.02 -13.23 C 18.54 -9.52 C 14.77 -11.69 C 19.59 -11.91 C 16.02 -9.52 C 17.28 -11.69 C 16.02 -10.97 C 18.53 -10.97 18 1 -1 19 2 -2 16 3 -1 17 4 -1 20 5 -1 6 14 2 7 15 2 21 8 -2 9 10 1 9 11 1 10 16 1 11 18 1 12 15 1 12 18 1 13 14 1 13 19 1 14 17 1 15 21 1 16 20 1 17 21 1 18 20 1 19 20 1 19 21 1', '21 23 H 16.02 -8.40 H 17.28 -10.66 C:16 14.77 -13.14 C:9 20.98 -11.62 C:17 16.02 -12.42 O 19.72 -14.42 O 19.72 -8.81 O 18.54 -12.37 C:21 13.53 -9.52 C:30 13.53 -10.97 C:29 14.77 -8.81 C:40 17.28 -8.81 O 17.60 -13.07 C:174 19.02 -13.23 C:212 18.54 -9.52 C:31 14.77 -11.69 C:47 19.59 -11.91 C:36 16.02 -9.52 C:88 17.28 -11.69 C:39 16.02 -10.97 C:81 18.53 -10.97 18 1 -1 19 2 -2 16 3 -1 17 4 -1 20 5 -1 6 14 2 7 15 2 21 8 -2 9 10 1 9 11 1 10 16 1 11 18 1 12 15 1 12 18 1 13 14 1 13 19 1 14 17 1 15 21 1 16 20 1 17 21 1 18 20 1 19 20 1 19 21 1', 'C15H22O4', 266.174, 'B', 'tt08_9136_5', 4433, '', '', '1', 47, NULL, NULL),
(17644, '(-)-Alloaromadendrane-4β,10β-diol', '', 'Terpenoids', 'Sesquiterpenoids', 'Aromadendranes', '[H][C@:7]23[CH2:8][CH2:9][C@@:10]([CH3:14])(O)[C@:1]1([H])[CH2:2][CH2:3][C@@:4]([CH3:15])(O)[C@:5]1([H])[C@@:6]2([H])[C@:11]3([CH3:13])[CH3:12]', '[H][C@]23CC[C@@](C)(O)[C@]1([H])CC[C@@](C)(O)[C@]1([H])[C@@]2([H])[C@]3(C)C', '[H][C@:29]23[CH2:19][CH2:38][C@@:74]([CH3:32])(O)[C@:54]1([H])[CH2:25][CH2:38][C@@:82]([CH3:26])(O)[C@:48]1([H])[C@@:25]2([H])[C@:19]3([CH3:29])[CH3:16]', '21 23 H 20.47 -12.72 H 16.83 -9.13 H 17.34 -13.20 H 16.83 -12.55 C:13 18.17 -14.95 C:12 20.26 -14.51 C:14 18.49 -7.87 C:15 15.38 -13.42 O 17.11 -8.15 O 14.01 -12.75 C:9 19.52 -9.57 C:3 14.54 -10.82 C:8 20.15 -10.91 C:2 15.43 -9.62 C:11 18.99 -13.68 C:10 18.04 -9.19 C:4 15.38 -12.05 C:7 19.47 -12.26 C:1 16.83 -10.12 C:6 17.98 -12.58 C:5 16.83 -11.60 18 1 -1 19 2 -2 20 3 -1 21 4 -2 15 5 -2 15 6 -1 16 7 -1 17 8 -1 16 9 -2 17 10 -2 11 13 1 11 16 1 12 14 1 12 17 1 13 18 1 14 19 1 15 18 1 15 20 1 16 19 1 17 21 1 18 20 1 19 21 1 20 21 1', '21 23 H 20.47 -12.72 H 16.83 -9.13 H 17.34 -13.20 H 16.83 -12.55 C 18.17 -14.95 C 20.26 -14.51 C 18.49 -7.87 C 15.38 -13.42 O 17.11 -8.15 O 14.01 -12.75 C 19.52 -9.57 C 14.54 -10.82 C 20.15 -10.91 C 15.43 -9.62 C 18.99 -13.68 C 18.04 -9.19 C 15.38 -12.05 C 19.47 -12.26 C 16.83 -10.12 C 17.98 -12.58 C 16.83 -11.60 18 1 -1 19 2 -2 20 3 -1 21 4 -2 15 5 -2 15 6 -1 16 7 -1 17 8 -1 16 9 -2 17 10 -2 11 13 1 11 16 1 12 14 1 12 17 1 13 18 1 14 19 1 15 18 1 15 20 1 16 19 1 17 21 1 18 20 1 19 21 1 20 21 1', '21 23 H 20.47 -12.72 H 16.83 -9.13 H 17.34 -13.20 H 16.83 -12.55 C:29 18.17 -14.95 C:16 20.26 -14.51 C:32 18.49 -7.87 C:26 15.38 -13.42 O 17.11 -8.15 O 14.01 -12.75 C:38 19.52 -9.57 C:38 14.54 -10.82 C:19 20.15 -10.91 C:25 15.43 -9.62 C:19 18.99 -13.68 C:74 18.04 -9.19 C:82 15.38 -12.05 C:29 19.47 -12.26 C:54 16.83 -10.12 C:25 17.98 -12.58 C:48 16.83 -11.60 18 1 -1 19 2 -2 20 3 -1 21 4 -2 15 5 -2 15 6 -1 16 7 -1 17 8 -1 16 9 -2 17 10 -2 11 13 1 11 16 1 12 14 1 12 17 1 13 18 1 14 19 1 15 18 1 15 20 1 16 19 1 17 21 1 18 20 1 19 21 1 20 21 1', 'C15H26O2', 238.191, 'C', 'cjc08_831_1', 4435, '', '', '1', 47, NULL, NULL),
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(17649, '(1S,2R*,3R*,5S)-2,3-Epoxyvibralactone', '', 'Terpenoids', 'Sesquiterpenoids', 'Vibralactones', '[H][C@:5]23[CH2:4][C@:3]1([CH2:13]O)O[C@:2]1([H])[C@@:1]2([CH2:8][CH:9]=[C:10]([CH3:11])[CH3:12])[C:7](=O)O3', '[H][C@]23C[C@]1(CO)O[C@]1([H])[C@@]2(CC=C(C)C)C(=O)O3', '[H][C@:82]23[CH2:32][C@:77]1([CH2:61]O)O[C@:61]1([H])[C@@:69]2([CH2:26][CH:116]=[C:137]([CH3:18])[CH3:26])[C:169](=O)O3', '18 20 H 16.95 -14.52 H 18.11 -10.89 C:11 16.95 -7.63 C:12 19.46 -7.63 O 14.46 -10.98 O 19.46 -15.25 C:9 18.22 -9.82 C:13 20.05 -13.92 C:8 16.95 -10.55 C:4 18.34 -13.92 O 15.50 -13.46 O 19.79 -11.40 C:10 18.22 -8.36 C:7 15.50 -12.01 C:5 16.95 -13.46 C:2 18.34 -11.54 C:3 19.19 -12.73 C:1 16.95 -12.01 15 1 -1 16 2 -2 3 13 1 4 13 1 5 14 2 6 8 1 7 9 1 7 13 2 17 8 -2 18 9 -1 10 15 1 10 17 1 11 14 1 11 15 1 12 16 1 12 17 1 14 18 1 15 18 1 16 17 1 16 18 1', '18 20 H 16.95 -14.52 H 18.11 -10.89 C 16.95 -7.63 C 19.46 -7.63 O 14.46 -10.98 O 19.46 -15.25 C 18.22 -9.82 C 20.05 -13.92 C 16.95 -10.55 C 18.34 -13.92 O 15.50 -13.46 O 19.79 -11.40 C 18.22 -8.36 C 15.50 -12.01 C 16.95 -13.46 C 18.34 -11.54 C 19.19 -12.73 C 16.95 -12.01 15 1 -1 16 2 -2 3 13 1 4 13 1 5 14 2 6 8 1 7 9 1 7 13 2 17 8 -2 18 9 -1 10 15 1 10 17 1 11 14 1 11 15 1 12 16 1 12 17 1 14 18 1 15 18 1 16 17 1 16 18 1', '18 20 H 16.95 -14.52 H 18.11 -10.89 C:18 16.95 -7.63 C:26 19.46 -7.63 O 14.46 -10.98 O 19.46 -15.25 C:116 18.22 -9.82 C:61 20.05 -13.92 C:26 16.95 -10.55 C:32 18.34 -13.92 O 15.50 -13.46 O 19.79 -11.40 C:137 18.22 -8.36 C:169 15.50 -12.01 C:82 16.95 -13.46 C:61 18.34 -11.54 C:77 19.19 -12.73 C:69 16.95 -12.01 15 1 -1 16 2 -2 3 13 1 4 13 1 5 14 2 6 8 1 7 9 1 7 13 2 17 8 -2 18 9 -1 10 15 1 10 17 1 11 14 1 11 15 1 12 16 1 12 17 1 14 18 1 15 18 1 16 17 1 16 18 1', 'C12H16O4', 224.142, 'C', 'cpb08_1286_2', 4437, '', '', '1', 47, NULL, NULL),
(17650, 'Vibralactone C', '', 'Terpenoids', 'Sesquiterpenoids', 'Vibralactones', '[H][C@:5]12[CH2:4][C:3]([CH:13]=O)=[CH:2][C@@:1]1([CH2:8][CH:9]=[C:10]([CH3:12])[CH3:11])[C:7](=O)O2', '[H][C@]12CC(C=O)=C[C@@]1(CC=C(C)C)C(=O)O2', '[H][C@:78]12[CH2:34][C:147]([CH:189]=O)=[CH:145][C@@:76]1([CH2:27][CH:116]=[C:137]([CH3:26])[CH3:18])[C:170](=O)O2', '16 17 H 16.36 -14.82 C:12 18.83 -8.06 C:11 16.36 -8.06 O 20.62 -14.23 O 13.92 -11.35 C:13 19.93 -13.07 C:9 17.61 -10.21 C:2 17.73 -11.90 C:8 16.36 -10.93 C:4 17.73 -14.23 O 14.94 -13.78 C:10 17.61 -8.78 C:3 18.56 -13.07 C:7 14.94 -12.36 C:5 16.36 -13.78 C:1 16.36 -12.36 15 1 -1 2 12 1 3 12 1 4 6 2 5 14 2 6 13 1 7 9 1 7 12 2 8 13 2 8 16 1 16 9 -1 10 13 1 10 15 1 11 14 1 11 15 1 14 16 1 15 16 1', '16 17 H 16.36 -14.82 C 18.83 -8.06 C 16.36 -8.06 O 20.62 -14.23 O 13.92 -11.35 C 19.93 -13.07 C 17.61 -10.21 C 17.73 -11.90 C 16.36 -10.93 C 17.73 -14.23 O 14.94 -13.78 C 17.61 -8.78 C 18.56 -13.07 C 14.94 -12.36 C 16.36 -13.78 C 16.36 -12.36 15 1 -1 2 12 1 3 12 1 4 6 2 5 14 2 6 13 1 7 9 1 7 12 2 8 13 2 8 16 1 16 9 -1 10 13 1 10 15 1 11 14 1 11 15 1 14 16 1 15 16 1', '16 17 H 16.36 -14.82 C:26 18.83 -8.06 C:18 16.36 -8.06 O 20.62 -14.23 O 13.92 -11.35 C:189 19.93 -13.07 C:116 17.61 -10.21 C:145 17.73 -11.90 C:27 16.36 -10.93 C:34 17.73 -14.23 O 14.94 -13.78 C:137 17.61 -8.78 C:147 18.56 -13.07 C:170 14.94 -12.36 C:78 16.36 -13.78 C:76 16.36 -12.36 15 1 -1 2 12 1 3 12 1 4 6 2 5 14 2 6 13 1 7 9 1 7 12 2 8 13 2 8 16 1 16 9 -1 10 13 1 10 15 1 11 14 1 11 15 1 14 16 1 15 16 1', 'C12H14O3', 206.135, 'C', 'cpb08_1286_3', 4437, '', '', '1', 47, NULL, NULL),
(17651, 'Acetylated vibralactone', '', 'Terpenoids', 'Sesquiterpenoids', 'Vibralactones', '[H][C@:5]12[CH2:4][C:3]([CH2:13]O[C:13001]([CH3:13002])=O)=[CH:2][C@@:1]1([CH2:8][CH:9]=[C:10]([CH3:11])[CH3:12])[C:7](=O)O2', '[H][C@]12CC(COC(C)=O)=C[C@@]1(CC=C(C)C)C(=O)O2', '[H][C@:78]12[CH2:38][C:141]([CH2:62]O[C:171]([CH3:21])=O)=[CH:125][C@@:75]1([CH2:28][CH:117]=[C:136]([CH3:18])[CH3:26])[C:172](=O)O2', '19 20 H 15.30 -14.50 C:11 15.30 -7.73 C:12 17.77 -7.73 C:13002 21.68 -15.08 O 21.68 -12.67 O 12.86 -11.03 C:9 16.55 -9.89 C:2 16.67 -11.58 C:8 15.30 -10.61 C:13 18.88 -12.75 C:4 16.67 -13.91 O 19.57 -13.91 O 13.88 -13.46 C:10 16.55 -8.46 C:13001 20.97 -13.91 C:3 17.50 -12.75 C:7 13.88 -12.04 C:5 15.30 -13.46 C:1 15.30 -12.04 18 1 -1 2 14 1 3 14 1 4 15 1 5 15 2 6 17 2 7 9 1 7 14 2 8 16 2 8 19 1 19 9 -1 10 12 1 10 16 1 11 16 1 11 18 1 12 15 1 13 17 1 13 18 1 17 19 1 18 19 1', '19 20 H 15.30 -14.50 C 15.30 -7.73 C 17.77 -7.73 C 21.68 -15.08 O 21.68 -12.67 O 12.86 -11.03 C 16.55 -9.89 C 16.67 -11.58 C 15.30 -10.61 C 18.88 -12.75 C 16.67 -13.91 O 19.57 -13.91 O 13.88 -13.46 C 16.55 -8.46 C 20.97 -13.91 C 17.50 -12.75 C 13.88 -12.04 C 15.30 -13.46 C 15.30 -12.04 18 1 -1 2 14 1 3 14 1 4 15 1 5 15 2 6 17 2 7 9 1 7 14 2 8 16 2 8 19 1 19 9 -1 10 12 1 10 16 1 11 16 1 11 18 1 12 15 1 13 17 1 13 18 1 17 19 1 18 19 1', '19 20 H 15.30 -14.50 C:18 15.30 -7.73 C:26 17.77 -7.73 C:21 21.68 -15.08 O 21.68 -12.67 O 12.86 -11.03 C:117 16.55 -9.89 C:125 16.67 -11.58 C:28 15.30 -10.61 C:62 18.88 -12.75 C:38 16.67 -13.91 O 19.57 -13.91 O 13.88 -13.46 C:136 16.55 -8.46 C:171 20.97 -13.91 C:141 17.50 -12.75 C:172 13.88 -12.04 C:78 15.30 -13.46 C:75 15.30 -12.04 18 1 -1 2 14 1 3 14 1 4 15 1 5 15 2 6 17 2 7 9 1 7 14 2 8 16 2 8 19 1 19 9 -1 10 12 1 10 16 1 11 16 1 11 18 1 12 15 1 13 17 1 13 18 1 17 19 1 18 19 1', 'C14H18O4', 250.155, 'C', 'cpb08_1286_4', 4437, '', '', '1', 47, NULL, NULL),
(17652, 'Vibralactone', '', 'Terpenoids', 'Sesquiterpenoids', 'Vibralactones', '[H][C@:5]12[CH2:4][C:3]([CH2:13]O)=[CH:2][C@@:1]1([CH2:8][CH:9]=[C:10]([CH3:12])[CH3:11])[C:7](=O)O2', '[H][C@]12CC(CO)=C[C@@]1(CC=C(C)C)C(=O)O2', '[H][C@:79]12[CH2:37][C:147]([CH2:61]O)=[CH:122][C@@:75]1([CH2:28][CH:117]=[C:136]([CH3:26])[CH3:18])[C:173](=O)O2', '16 17 H 16.36 -14.83 C:12 18.83 -8.06 C:11 16.36 -8.06 O 13.92 -11.36 O 20.63 -14.24 C:9 17.61 -10.22 C:2 17.73 -11.91 C:13 19.94 -13.08 C:8 16.36 -10.94 C:4 17.73 -14.24 O 14.94 -13.79 C:10 17.61 -8.79 C:3 18.56 -13.08 C:7 14.94 -12.37 C:5 16.36 -13.79 C:1 16.36 -12.37 15 1 -1 2 12 1 3 12 1 4 14 2 5 8 1 6 9 1 6 12 2 7 13 2 7 16 1 8 13 1 16 9 -1 10 13 1 10 15 1 11 14 1 11 15 1 14 16 1 15 16 1', '16 17 H 16.36 -14.83 C 18.83 -8.06 C 16.36 -8.06 O 13.92 -11.36 O 20.63 -14.24 C 17.61 -10.22 C 17.73 -11.91 C 19.94 -13.08 C 16.36 -10.94 C 17.73 -14.24 O 14.94 -13.79 C 17.61 -8.79 C 18.56 -13.08 C 14.94 -12.37 C 16.36 -13.79 C 16.36 -12.37 15 1 -1 2 12 1 3 12 1 4 14 2 5 8 1 6 9 1 6 12 2 7 13 2 7 16 1 8 13 1 16 9 -1 10 13 1 10 15 1 11 14 1 11 15 1 14 16 1 15 16 1', '16 17 H 16.36 -14.83 C:26 18.83 -8.06 C:18 16.36 -8.06 O 13.92 -11.36 O 20.63 -14.24 C:117 17.61 -10.22 C:122 17.73 -11.91 C:61 19.94 -13.08 C:28 16.36 -10.94 C:37 17.73 -14.24 O 14.94 -13.79 C:136 17.61 -8.79 C:147 18.56 -13.08 C:173 14.94 -12.37 C:79 16.36 -13.79 C:75 16.36 -12.37 15 1 -1 2 12 1 3 12 1 4 14 2 5 8 1 6 9 1 6 12 2 7 13 2 7 16 1 8 13 1 16 9 -1 10 13 1 10 15 1 11 14 1 11 15 1 14 16 1 15 16 1', 'C12H16O3', 208.135, 'C', 'cpb08_1286_5', 4437, '', '', '1', 47, 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
(17653, 'Nardosinanol A', '', 'Terpenoids', 'Sesquiterpenoids', 'Nardosinanes', '[CH3:13][C@@H:11]1[CH2:12]O[C:7]3=[C:6]1[C@@:5]2([CH3:14])[C:10](=[CH:1][CH2:2][CH2:3][C@@H:4]2[CH3:15])[CH2:9][CH2:8]3', 'C[C@@H]1COC3=C1[C@@]2(C)C(=CCC[C@@H]2C)CC3', '[CH3:19][C@@H:35]1[CH2:71]O[C:148]3=[C:116]1[C@@:36]2([CH3:16])[C:140](=[CH:122][CH2:25][CH2:26][C@@H:33]2[CH3:15])[CH2:33][CH2:27]3', '16 18 C:13 17.33 -14.03 C:15 15.51 -13.05 C:14 16.72 -12.34 C:1 15.51 -8.83 C:2 14.28 -9.53 C:9 17.96 -8.83 C:8 19.15 -9.53 C:3 14.28 -10.94 C:12 19.63 -13.13 O 20.18 -11.86 C:10 16.72 -9.53 C:7 19.15 -10.94 C:6 17.96 -11.64 C:11 18.25 -12.99 C:4 15.51 -11.64 C:5 16.72 -10.94 14 1 -1 15 2 -1 16 3 -1 4 5 1 4 11 2 5 8 1 6 7 1 6 11 1 7 12 1 8 15 1 9 10 1 9 14 1 10 12 1 11 16 1 12 13 2 13 14 1 13 16 1 15 16 1', '16 18 C 17.33 -14.03 C 15.51 -13.05 C 16.72 -12.34 C 15.51 -8.83 C 14.28 -9.53 C 17.96 -8.83 C 19.15 -9.53 C 14.28 -10.94 C 19.63 -13.13 O 20.18 -11.86 C 16.72 -9.53 C 19.15 -10.94 C 17.96 -11.64 C 18.25 -12.99 C 15.51 -11.64 C 16.72 -10.94 14 1 -1 15 2 -1 16 3 -1 4 5 1 4 11 2 5 8 1 6 7 1 6 11 1 7 12 1 8 15 1 9 10 1 9 14 1 10 12 1 11 16 1 12 13 2 13 14 1 13 16 1 15 16 1', '16 18 C:19 17.33 -14.03 C:15 15.51 -13.05 C:16 16.72 -12.34 C:122 15.51 -8.83 C:25 14.28 -9.53 C:33 17.96 -8.83 C:27 19.15 -9.53 C:26 14.28 -10.94 C:71 19.63 -13.13 O 20.18 -11.86 C:140 16.72 -9.53 C:148 19.15 -10.94 C:116 17.96 -11.64 C:35 18.25 -12.99 C:33 15.51 -11.64 C:36 16.72 -10.94 14 1 -1 15 2 -1 16 3 -1 4 5 1 4 11 2 5 8 1 6 7 1 6 11 1 7 12 1 8 15 1 9 10 1 9 14 1 10 12 1 11 16 1 12 13 2 13 14 1 13 16 1 15 16 1', 'C15H22O', 218.16, 'C', 'np08_375_1', 4438, '', '', '1', 47, NULL, NULL),
(17654, 'Nardosinanol B', '(1E)-2-[(1S,8S,8αS)-8,8α-dimethyl-2-oxo-1,2,3,4,6,7,8,8α-octahydronaphthalen-1-yl]prop-1-en-1-yl acetate', 'Terpenoids', 'Sesquiterpenoids', 'Nardosinanes', '[CH2:13]=[C:11]([CH:12]=O)[C@H:6]2[C:7](=O)[CH2:8][CH2:9][C:10]1=[CH:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C@:5]12[CH3:14]', 'C=C(C=O)[C@H]2C(=O)CCC1=CCC[C@H](C)[C@]12C', '[CH2:135]=[C:146]([CH:191]=O)[C@H:55]2[C:206](=O)[CH2:35][CH2:30][C:137]1=[CH:124][CH2:25][CH2:26][C@H:33]([CH3:15])[C@:42]12[CH3:20]', '17 18 C:13 16.78 -13.16 C:15 15.47 -12.55 C:14 16.70 -11.84 O 19.12 -14.56 O 20.30 -11.13 C:12 19.12 -13.16 C:1 15.47 -8.30 C:2 14.24 -9.00 C:8 19.12 -9.00 C:9 17.95 -8.30 C:3 14.24 -10.43 C:11 17.95 -12.49 C:7 19.12 -10.43 C:10 16.70 -9.00 C:4 15.47 -11.13 C:6 17.95 -11.13 C:5 16.70 -10.43 1 12 2 15 2 -1 17 3 -1 4 6 2 5 13 2 6 12 1 7 8 1 7 14 2 8 11 1 9 10 1 9 13 1 10 14 1 11 15 1 16 12 -2 13 16 1 14 17 1 15 17 1 16 17 1', '17 18 C 16.78 -13.16 C 15.47 -12.55 C 16.70 -11.84 O 19.12 -14.56 O 20.30 -11.13 C 19.12 -13.16 C 15.47 -8.30 C 14.24 -9.00 C 19.12 -9.00 C 17.95 -8.30 C 14.24 -10.43 C 17.95 -12.49 C 19.12 -10.43 C 16.70 -9.00 C 15.47 -11.13 C 17.95 -11.13 C 16.70 -10.43 1 12 2 15 2 -1 17 3 -1 4 6 2 5 13 2 6 12 1 7 8 1 7 14 2 8 11 1 9 10 1 9 13 1 10 14 1 11 15 1 16 12 -2 13 16 1 14 17 1 15 17 1 16 17 1', '17 18 C:135 16.78 -13.16 C:15 15.47 -12.55 C:20 16.70 -11.84 O 19.12 -14.56 O 20.30 -11.13 C:191 19.12 -13.16 C:124 15.47 -8.30 C:25 14.24 -9.00 C:35 19.12 -9.00 C:30 17.95 -8.30 C:26 14.24 -10.43 C:146 17.95 -12.49 C:206 19.12 -10.43 C:137 16.70 -9.00 C:33 15.47 -11.13 C:55 17.95 -11.13 C:42 16.70 -10.43 1 12 2 15 2 -1 17 3 -1 4 6 2 5 13 2 6 12 1 7 8 1 7 14 2 8 11 1 9 10 1 9 13 1 10 14 1 11 15 1 16 12 -2 13 16 1 14 17 1 15 17 1 16 17 1', 'C15H20O2', 232.159, 'C', 'np08_375_2', 4438, '', '', '1', 47, NULL, NULL),
(17655, 'Nardosinanol C', '', 'Terpenoids', 'Sesquiterpenoids', 'Nardosinanes', '[CH3:13][CH:11]([CH:12]=O)[C@H:6]2[C:7](=O)[CH2:8][CH2:9][C:10]1=[CH:1][C@@H:2](O)[CH2:3][C@H:4]([CH3:15])[C@:5]12[CH3:14]', 'CC(C=O)[C@H]2C(=O)CCC1=C[C@@H](O)C[C@H](C)[C@]12C', '[CH3:13][CH:45]([CH:202]=O)[C@H:58]2[C:211](=O)[CH2:39][CH2:31][C:143]1=[CH:126][C@@H:64](O)[CH2:36][C@H:28]([CH3:15])[C@:44]12[CH3:19]', '18 19 C:13 17.34 -13.16 C:15 16.03 -12.55 C:14 17.26 -11.84 O 19.68 -14.56 O 20.86 -11.13 O 13.60 -8.28 C:12 19.68 -13.16 C:1 16.03 -8.30 C:8 19.68 -9.00 C:9 18.51 -8.30 C:3 14.80 -10.43 C:7 19.68 -10.43 C:10 17.26 -9.00 C:11 18.51 -12.49 C:2 14.80 -9.00 C:4 16.03 -11.13 C:6 18.51 -11.13 C:5 17.26 -10.43 1 14 1 16 2 -1 18 3 -1 4 7 2 5 12 2 15 6 -2 7 14 1 8 13 2 8 15 1 9 10 1 9 12 1 10 13 1 11 15 1 11 16 1 12 17 1 13 18 1 17 14 -2 16 18 1 17 18 1', '18 19 C 17.34 -13.16 C 16.03 -12.55 C 17.26 -11.84 O 19.68 -14.56 O 20.86 -11.13 O 13.60 -8.28 C 19.68 -13.16 C 16.03 -8.30 C 19.68 -9.00 C 18.51 -8.30 C 14.80 -10.43 C 19.68 -10.43 C 17.26 -9.00 C 18.51 -12.49 C 14.80 -9.00 C 16.03 -11.13 C 18.51 -11.13 C 17.26 -10.43 1 14 1 16 2 -1 18 3 -1 4 7 2 5 12 2 15 6 -2 7 14 1 8 13 2 8 15 1 9 10 1 9 12 1 10 13 1 11 15 1 11 16 1 12 17 1 13 18 1 17 14 -2 16 18 1 17 18 1', '18 19 C:13 17.34 -13.16 C:15 16.03 -12.55 C:19 17.26 -11.84 O 19.68 -14.56 O 20.86 -11.13 O 13.60 -8.28 C:202 19.68 -13.16 C:126 16.03 -8.30 C:39 19.68 -9.00 C:31 18.51 -8.30 C:36 14.80 -10.43 C:211 19.68 -10.43 C:143 17.26 -9.00 C:45 18.51 -12.49 C:64 14.80 -9.00 C:28 16.03 -11.13 C:58 18.51 -11.13 C:44 17.26 -10.43 1 14 1 16 2 -1 18 3 -1 4 7 2 5 12 2 15 6 -2 7 14 1 8 13 2 8 15 1 9 10 1 9 12 1 10 13 1 11 15 1 11 16 1 12 17 1 13 18 1 17 14 -2 16 18 1 17 18 1', 'C15H22O3', 250.159, 'C', 'np08_375_3', 4438, '', '', '1', 47, NULL, NULL),
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(17673, 'Kushenol S', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:205][C:203]([CH3:204])=[CH:202][CH2:201][c:8]2[c:7](O)[cH:6][c:5](O)[c:10]3[C:4](=O)[CH2:3][C@@H:2]([c:101]1[cH:106][cH:105][cH:104][cH:103][c:102]1O)O[c:9]23', 'CC(C)=CCc2c(O)cc(O)c3C(=O)C[C@@H](c1ccccc1O)Oc23', '[CH3:26][C:132]([CH3:18])=[CH:122][CH2:22][c:106]2[c:162](O)[cH:96][c:160](O)[c:103]3[C:197](=O)[CH2:42][C@@H:75]([c:126]1[cH:127][cH:120][cH:129][cH:116][c:154]1O)O[c:165]23', '25 27 C:205 12.39 -7.22 C:204 14.85 -7.22 O 17.19 -15.63 O 20.85 -13.53 O 12.39 -11.41 O 14.80 -15.63 C:202 13.64 -9.27 C:104 22.06 -10.01 C:105 20.85 -9.27 C:103 22.06 -11.41 C:106 19.65 -10.01 C:6 13.60 -13.53 C:201 14.80 -10.01 C:3 18.42 -13.53 O 17.19 -11.41 C:203 13.64 -7.89 C:4 17.19 -14.25 C:102 20.85 -12.12 C:7 13.60 -12.12 C:5 14.80 -14.25 C:8 14.80 -11.41 C:101 19.65 -11.41 C:9 15.99 -12.12 C:10 15.99 -13.53 C:2 18.42 -12.12 1 16 1 2 16 1 3 17 2 4 18 1 5 19 1 6 20 1 7 13 1 7 16 2 8 9 1 8 10 2 9 11 2 10 18 1 11 22 1 12 19 1 12 20 2 13 21 1 14 17 1 14 25 1 15 23 1 15 25 1 17 24 1 18 22 2 19 21 2 20 24 1 21 23 1 25 22 -2 23 24 2', '25 27 C 12.39 -7.22 C 14.85 -7.22 O 17.19 -15.63 O 20.85 -13.53 O 12.39 -11.41 O 14.80 -15.63 C 13.64 -9.27 C 22.06 -10.01 C 20.85 -9.27 C 22.06 -11.41 C 19.65 -10.01 C 13.60 -13.53 C 14.80 -10.01 C 18.42 -13.53 O 17.19 -11.41 C 13.64 -7.89 C 17.19 -14.25 C 20.85 -12.12 C 13.60 -12.12 C 14.80 -14.25 C 14.80 -11.41 C 19.65 -11.41 C 15.99 -12.12 C 15.99 -13.53 C 18.42 -12.12 1 16 1 2 16 1 3 17 2 4 18 1 5 19 1 6 20 1 7 13 1 7 16 2 8 9 1 8 10 2 9 11 2 10 18 1 11 22 1 12 19 1 12 20 2 13 21 1 14 17 1 14 25 1 15 23 1 15 25 1 17 24 1 18 22 2 19 21 2 20 24 1 21 23 1 25 22 -2 23 24 2', '25 27 C:26 12.39 -7.22 C:18 14.85 -7.22 O 17.19 -15.63 O 20.85 -13.53 O 12.39 -11.41 O 14.80 -15.63 C:122 13.64 -9.27 C:129 22.06 -10.01 C:120 20.85 -9.27 C:116 22.06 -11.41 C:127 19.65 -10.01 C:96 13.60 -13.53 C:22 14.80 -10.01 C:42 18.42 -13.53 O 17.19 -11.41 C:132 13.64 -7.89 C:197 17.19 -14.25 C:154 20.85 -12.12 C:162 13.60 -12.12 C:160 14.80 -14.25 C:106 14.80 -11.41 C:126 19.65 -11.41 C:165 15.99 -12.12 C:103 15.99 -13.53 C:75 18.42 -12.12 1 16 1 2 16 1 3 17 2 4 18 1 5 19 1 6 20 1 7 13 1 7 16 2 8 9 1 8 10 2 9 11 2 10 18 1 11 22 1 12 19 1 12 20 2 13 21 1 14 17 1 14 25 1 15 23 1 15 25 1 17 24 1 18 22 2 19 21 2 20 24 1 21 23 1 25 22 -2 23 24 2', 'C20H20O5', 340.211, 'C+M', 'np99_1595_4', 4442, '', '', '1', 47, NULL, NULL),
(17674, 'Kushenol U', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH2:209]=[C:208]([CH3:210])[CH:202]([CH2:203][CH:204]=[C:205]([CH3:207])[CH3:206])[CH2:201][c:8]2[c:7](O)[cH:6][c:5](O[CH3:5001])[c:10]3[C:4](=O)[CH2:3][C@@H:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)O[c:9]23', 'C=C(C)C(CC=C(C)C)Cc2c(O)cc(OC)c3C(=O)C[C@@H](c1ccc(O)cc1)Oc23', '[CH2:110]=[C:149]([CH3:19])[CH:47]([CH2:31][CH:123]=[C:131]([CH3:26])[CH3:18])[CH2:27][c:109]2[c:163](O)[cH:93][c:160](O[CH3:55])[c:105]3[C:191](=O)[CH2:42][C@@H:74]([c:130]1[cH:127][cH:110][c:157](O)[cH:110][cH:127]1)O[c:164]23', '31 33 C:209 11.23 -9.99 C:5001 13.62 -17.02 C:207 11.19 -5.83 C:206 13.62 -5.83 C:210 12.46 -12.10 O 17.22 -16.32 O 23.29 -10.05 O 12.20 -12.83 C:204 12.40 -7.92 C:105 20.87 -9.99 C:103 22.07 -12.13 C:106 19.67 -10.73 C:102 20.87 -12.83 C:6 13.62 -14.24 C:203 13.66 -8.60 C:3 18.45 -14.24 C:201 14.83 -10.73 O 14.83 -16.32 O 17.22 -12.13 C:205 12.40 -6.53 C:208 12.46 -10.70 C:4 17.22 -14.94 C:104 22.07 -10.73 C:7 13.62 -12.83 C:101 19.67 -12.13 C:5 14.83 -14.94 C:8 14.83 -12.13 C:9 16.02 -12.83 C:10 16.02 -14.24 C:202 13.66 -9.99 C:2 18.45 -12.83 1 21 2 2 18 1 3 20 1 4 20 1 5 21 1 6 22 2 7 23 1 8 24 1 9 15 1 9 20 2 10 12 2 10 23 1 11 13 1 11 23 2 12 25 1 13 25 2 14 24 1 14 26 2 15 30 1 16 22 1 16 31 1 17 27 1 17 30 1 18 26 1 19 28 1 19 31 1 21 30 1 22 29 1 24 27 2 31 25 -2 26 29 1 27 28 1 28 29 2', '31 33 C 11.23 -9.99 C 13.62 -17.02 C 11.19 -5.83 C 13.62 -5.83 C 12.46 -12.10 O 17.22 -16.32 O 23.29 -10.05 O 12.20 -12.83 C 12.40 -7.92 C 20.87 -9.99 C 22.07 -12.13 C 19.67 -10.73 C 20.87 -12.83 C 13.62 -14.24 C 13.66 -8.60 C 18.45 -14.24 C 14.83 -10.73 O 14.83 -16.32 O 17.22 -12.13 C 12.40 -6.53 C 12.46 -10.70 C 17.22 -14.94 C 22.07 -10.73 C 13.62 -12.83 C 19.67 -12.13 C 14.83 -14.94 C 14.83 -12.13 C 16.02 -12.83 C 16.02 -14.24 C 13.66 -9.99 C 18.45 -12.83 1 21 2 2 18 1 3 20 1 4 20 1 5 21 1 6 22 2 7 23 1 8 24 1 9 15 1 9 20 2 10 12 2 10 23 1 11 13 1 11 23 2 12 25 1 13 25 2 14 24 1 14 26 2 15 30 1 16 22 1 16 31 1 17 27 1 17 30 1 18 26 1 19 28 1 19 31 1 21 30 1 22 29 1 24 27 2 31 25 -2 26 29 1 27 28 1 28 29 2', '31 33 C:110 11.23 -9.99 C:55 13.62 -17.02 C:26 11.19 -5.83 C:18 13.62 -5.83 C:19 12.46 -12.10 O 17.22 -16.32 O 23.29 -10.05 O 12.20 -12.83 C:123 12.40 -7.92 C:110 20.87 -9.99 C:110 22.07 -12.13 C:127 19.67 -10.73 C:127 20.87 -12.83 C:93 13.62 -14.24 C:31 13.66 -8.60 C:42 18.45 -14.24 C:27 14.83 -10.73 O 14.83 -16.32 O 17.22 -12.13 C:131 12.40 -6.53 C:149 12.46 -10.70 C:191 17.22 -14.94 C:157 22.07 -10.73 C:163 13.62 -12.83 C:130 19.67 -12.13 C:160 14.83 -14.94 C:109 14.83 -12.13 C:164 16.02 -12.83 C:105 16.02 -14.24 C:47 13.66 -9.99 C:74 18.45 -12.83 1 21 2 2 18 1 3 20 1 4 20 1 5 21 1 6 22 2 7 23 1 8 24 1 9 15 1 9 20 2 10 12 2 10 23 1 11 13 1 11 23 2 12 25 1 13 25 2 14 24 1 14 26 2 15 30 1 16 22 1 16 31 1 17 27 1 17 30 1 18 26 1 19 28 1 19 31 1 21 30 1 22 29 1 24 27 2 31 25 -2 26 29 1 27 28 1 28 29 2', 'C26H30O5', 422.275, 'C+M', 'np99_1595_6', 4442, '', '', '1', 47, 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
(17675, 'Kushenol V', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:105001]O[c:105]3[cH:106][c:101]([C@@H:2]2[CH2:3][C:4](=O)[c:10]1[c:5](O)[c:6]([CH2:201][CH:202]=[C:203]([CH3:204])[CH3:205])[c:7](O)[cH:8][c:9]1O2)[c:102](O)[cH:103][c:104]3O', 'COc3cc([C@@H]2CC(=O)c1c(O)c(CC=C(C)C)c(O)cc1O2)c(O)cc3O', '[CH3:57]O[c:141]3[cH:110][c:115]([C@@H:76]2[CH2:42][C:197](=O)[c:103]1[c:162](O)[c:108]([CH2:21][CH:122]=[C:134]([CH3:18])[CH3:26])[c:164](O)[cH:95][c:161]1O2)[c:148](O)[cH:104][c:147]3O', '28 30 C:105001 23.32 -7.19 C:204 11.21 -15.66 C:205 10.00 -13.57 O 18.47 -15.61 O 24.55 -9.34 O 13.65 -11.41 O 22.12 -13.53 O 16.06 -15.61 C:202 12.43 -13.57 C:103 23.32 -11.41 C:8 16.06 -11.41 C:106 20.93 -10.02 C:201 13.65 -14.26 C:3 19.71 -13.53 O 22.12 -7.89 O 18.47 -11.41 C:203 11.21 -14.26 C:4 18.47 -14.23 C:104 23.32 -10.02 C:7 14.85 -12.12 C:102 22.12 -12.12 C:5 16.06 -14.23 C:105 22.12 -9.28 C:9 17.27 -12.12 C:6 14.85 -13.53 C:101 20.93 -11.41 C:10 17.27 -13.53 C:2 19.71 -12.12 1 15 1 2 17 1 3 17 1 4 18 2 5 19 1 6 20 1 7 21 1 8 22 1 9 13 1 9 17 2 10 19 2 10 21 1 11 20 2 11 24 1 12 23 2 12 26 1 13 25 1 14 18 1 14 28 1 15 23 1 16 24 1 16 28 1 18 27 1 19 23 1 20 25 1 21 26 2 22 25 2 22 27 1 24 27 2 28 26 -2', '28 30 C 23.32 -7.19 C 11.21 -15.66 C 10.00 -13.57 O 18.47 -15.61 O 24.55 -9.34 O 13.65 -11.41 O 22.12 -13.53 O 16.06 -15.61 C 12.43 -13.57 C 23.32 -11.41 C 16.06 -11.41 C 20.93 -10.02 C 13.65 -14.26 C 19.71 -13.53 O 22.12 -7.89 O 18.47 -11.41 C 11.21 -14.26 C 18.47 -14.23 C 23.32 -10.02 C 14.85 -12.12 C 22.12 -12.12 C 16.06 -14.23 C 22.12 -9.28 C 17.27 -12.12 C 14.85 -13.53 C 20.93 -11.41 C 17.27 -13.53 C 19.71 -12.12 1 15 1 2 17 1 3 17 1 4 18 2 5 19 1 6 20 1 7 21 1 8 22 1 9 13 1 9 17 2 10 19 2 10 21 1 11 20 2 11 24 1 12 23 2 12 26 1 13 25 1 14 18 1 14 28 1 15 23 1 16 24 1 16 28 1 18 27 1 19 23 1 20 25 1 21 26 2 22 25 2 22 27 1 24 27 2 28 26 -2', '28 30 C:57 23.32 -7.19 C:18 11.21 -15.66 C:26 10.00 -13.57 O 18.47 -15.61 O 24.55 -9.34 O 13.65 -11.41 O 22.12 -13.53 O 16.06 -15.61 C:122 12.43 -13.57 C:104 23.32 -11.41 C:95 16.06 -11.41 C:110 20.93 -10.02 C:21 13.65 -14.26 C:42 19.71 -13.53 O 22.12 -7.89 O 18.47 -11.41 C:134 11.21 -14.26 C:197 18.47 -14.23 C:147 23.32 -10.02 C:164 14.85 -12.12 C:148 22.12 -12.12 C:162 16.06 -14.23 C:141 22.12 -9.28 C:161 17.27 -12.12 C:108 14.85 -13.53 C:115 20.93 -11.41 C:103 17.27 -13.53 C:76 19.71 -12.12 1 15 1 2 17 1 3 17 1 4 18 2 5 19 1 6 20 1 7 21 1 8 22 1 9 13 1 9 17 2 10 19 2 10 21 1 11 20 2 11 24 1 12 23 2 12 26 1 13 25 1 14 18 1 14 28 1 15 23 1 16 24 1 16 28 1 18 27 1 19 23 1 20 25 1 21 26 2 22 25 2 22 27 1 24 27 2 28 26 -2', 'C21H22O7', 386.22, 'C+M', 'np99_1595_7', 4442, '', '', '1', 47, NULL, NULL),
(17676, 'Kushenol W', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:105001]O[c:105]3[cH:106][c:101]([C@@H:2]2[CH2:3][C:4](=O)[c:10]1[c:5](O)[cH:6][c:7](O)[c:8]([CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204])[c:9]1O2)[c:102](O)[cH:103][c:104]3O', 'COc3cc([C@@H]2CC(=O)c1c(O)cc(O)c(CC=C(C)C)c1O2)c(O)cc3O', '[CH3:57]O[c:141]3[cH:110][c:117]([C@@H:75]2[CH2:42][C:197](=O)[c:103]1[c:161](O)[cH:96][c:165](O)[c:108]([CH2:22][CH:123]=[C:132]([CH3:26])[CH3:18])[c:160]1O2)[c:148](O)[cH:103][c:146]3O', '28 30 C:105001 21.45 -7.23 C:205 11.77 -7.27 C:204 14.24 -7.27 O 16.58 -15.67 O 22.67 -9.38 O 11.77 -11.46 O 20.24 -13.57 O 14.19 -15.67 C:202 13.01 -9.32 C:103 21.45 -11.46 C:6 12.97 -13.57 C:106 19.03 -10.06 C:201 14.19 -10.06 C:3 17.81 -13.57 O 20.24 -7.93 O 16.58 -11.46 C:203 13.01 -7.95 C:4 16.58 -14.27 C:104 21.45 -10.06 C:7 12.97 -12.17 C:102 20.24 -12.17 C:5 14.19 -14.27 C:105 20.24 -9.32 C:8 14.19 -11.46 C:101 19.03 -11.46 C:9 15.37 -12.17 C:10 15.37 -13.57 C:2 17.81 -12.17 1 15 1 2 17 1 3 17 1 4 18 2 5 19 1 6 20 1 7 21 1 8 22 1 9 13 1 9 17 2 10 19 2 10 21 1 11 20 1 11 22 2 12 23 2 12 25 1 13 24 1 14 18 1 14 28 1 15 23 1 16 26 1 16 28 1 18 27 1 19 23 1 20 24 2 21 25 2 22 27 1 24 26 1 28 25 -2 26 27 2', '28 30 C 21.45 -7.23 C 11.77 -7.27 C 14.24 -7.27 O 16.58 -15.67 O 22.67 -9.38 O 11.77 -11.46 O 20.24 -13.57 O 14.19 -15.67 C 13.01 -9.32 C 21.45 -11.46 C 12.97 -13.57 C 19.03 -10.06 C 14.19 -10.06 C 17.81 -13.57 O 20.24 -7.93 O 16.58 -11.46 C 13.01 -7.95 C 16.58 -14.27 C 21.45 -10.06 C 12.97 -12.17 C 20.24 -12.17 C 14.19 -14.27 C 20.24 -9.32 C 14.19 -11.46 C 19.03 -11.46 C 15.37 -12.17 C 15.37 -13.57 C 17.81 -12.17 1 15 1 2 17 1 3 17 1 4 18 2 5 19 1 6 20 1 7 21 1 8 22 1 9 13 1 9 17 2 10 19 2 10 21 1 11 20 1 11 22 2 12 23 2 12 25 1 13 24 1 14 18 1 14 28 1 15 23 1 16 26 1 16 28 1 18 27 1 19 23 1 20 24 2 21 25 2 22 27 1 24 26 1 28 25 -2 26 27 2', '28 30 C:57 21.45 -7.23 C:26 11.77 -7.27 C:18 14.24 -7.27 O 16.58 -15.67 O 22.67 -9.38 O 11.77 -11.46 O 20.24 -13.57 O 14.19 -15.67 C:123 13.01 -9.32 C:103 21.45 -11.46 C:96 12.97 -13.57 C:110 19.03 -10.06 C:22 14.19 -10.06 C:42 17.81 -13.57 O 20.24 -7.93 O 16.58 -11.46 C:132 13.01 -7.95 C:197 16.58 -14.27 C:146 21.45 -10.06 C:165 12.97 -12.17 C:148 20.24 -12.17 C:161 14.19 -14.27 C:141 20.24 -9.32 C:108 14.19 -11.46 C:117 19.03 -11.46 C:160 15.37 -12.17 C:103 15.37 -13.57 C:75 17.81 -12.17 1 15 1 2 17 1 3 17 1 4 18 2 5 19 1 6 20 1 7 21 1 8 22 1 9 13 1 9 17 2 10 19 2 10 21 1 11 20 1 11 22 2 12 23 2 12 25 1 13 24 1 14 18 1 14 28 1 15 23 1 16 26 1 16 28 1 18 27 1 19 23 1 20 24 2 21 25 2 22 27 1 24 26 1 28 25 -2 26 27 2', 'C21H22O7', 386.22, 'C+M', 'np99_1595_8', 4442, '', '', '1', 47, NULL, NULL),
(17677, 'Kushenol X', '', 'Flavonoids', 'Flavonoids', 'Flavononols', '[CH2:209]=[C:208]([CH3:210])[CH:202]([CH2:203][CH:204]=[C:205]([CH3:207])[CH3:206])[CH2:201][c:8]2[c:7](O)[cH:6][c:5](O)[c:10]3[C:4](=O)[C@H:3](O)[C@@H:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)O[c:9]23', 'C=C(C)C(CC=C(C)C)Cc2c(O)cc(O)c3C(=O)[C@H](O)[C@@H](c1ccc(O)cc1O)Oc23', '[CH2:111]=[C:148]([CH3:19])[CH:47]([CH2:31][CH:123]=[C:132]([CH3:26])[CH3:18])[CH2:27][c:109]2[c:161](O)[cH:96][c:158](O)[c:104]3[C:197](=O)[C@H:73](O)[C@@H:78]([c:115]1[cH:129][cH:108][c:156](O)[cH:100][c:158]1O)O[c:166]23', '32 34 C:209 11.22 -10.32 C:207 11.18 -6.16 C:206 13.61 -6.16 C:210 12.45 -12.43 O 17.21 -16.65 O 23.28 -10.38 O 20.86 -14.57 O 12.19 -13.16 O 14.82 -16.65 O 19.65 -15.27 C:204 12.39 -8.25 C:105 20.86 -10.32 C:106 19.65 -11.06 C:103 22.06 -12.46 C:6 13.61 -14.57 C:203 13.65 -8.93 C:201 14.82 -11.06 O 17.21 -12.46 C:205 12.39 -6.86 C:208 12.45 -11.03 C:4 17.21 -15.27 C:104 22.06 -11.06 C:102 20.86 -13.16 C:7 13.61 -13.16 C:5 14.82 -15.27 C:101 19.65 -12.46 C:8 14.82 -12.46 C:9 16.01 -13.16 C:10 16.01 -14.57 C:3 18.44 -14.57 C:202 13.65 -10.32 C:2 18.44 -13.16 1 20 2 2 19 1 3 19 1 4 20 1 5 21 2 6 22 1 7 23 1 8 24 1 9 25 1 30 10 -1 11 16 1 11 19 2 12 13 2 12 22 1 13 26 1 14 22 2 14 23 1 15 24 1 15 25 2 16 31 1 17 27 1 17 31 1 18 28 1 18 32 1 20 31 1 21 29 1 21 30 1 23 26 2 24 27 2 25 29 1 32 26 -2 27 28 1 28 29 2 30 32 1', '32 34 C 11.22 -10.32 C 11.18 -6.16 C 13.61 -6.16 C 12.45 -12.43 O 17.21 -16.65 O 23.28 -10.38 O 20.86 -14.57 O 12.19 -13.16 O 14.82 -16.65 O 19.65 -15.27 C 12.39 -8.25 C 20.86 -10.32 C 19.65 -11.06 C 22.06 -12.46 C 13.61 -14.57 C 13.65 -8.93 C 14.82 -11.06 O 17.21 -12.46 C 12.39 -6.86 C 12.45 -11.03 C 17.21 -15.27 C 22.06 -11.06 C 20.86 -13.16 C 13.61 -13.16 C 14.82 -15.27 C 19.65 -12.46 C 14.82 -12.46 C 16.01 -13.16 C 16.01 -14.57 C 18.44 -14.57 C 13.65 -10.32 C 18.44 -13.16 1 20 2 2 19 1 3 19 1 4 20 1 5 21 2 6 22 1 7 23 1 8 24 1 9 25 1 30 10 -1 11 16 1 11 19 2 12 13 2 12 22 1 13 26 1 14 22 2 14 23 1 15 24 1 15 25 2 16 31 1 17 27 1 17 31 1 18 28 1 18 32 1 20 31 1 21 29 1 21 30 1 23 26 2 24 27 2 25 29 1 32 26 -2 27 28 1 28 29 2 30 32 1', '32 34 C:111 11.22 -10.32 C:26 11.18 -6.16 C:18 13.61 -6.16 C:19 12.45 -12.43 O 17.21 -16.65 O 23.28 -10.38 O 20.86 -14.57 O 12.19 -13.16 O 14.82 -16.65 O 19.65 -15.27 C:123 12.39 -8.25 C:108 20.86 -10.32 C:129 19.65 -11.06 C:100 22.06 -12.46 C:96 13.61 -14.57 C:31 13.65 -8.93 C:27 14.82 -11.06 O 17.21 -12.46 C:132 12.39 -6.86 C:148 12.45 -11.03 C:197 17.21 -15.27 C:156 22.06 -11.06 C:158 20.86 -13.16 C:161 13.61 -13.16 C:158 14.82 -15.27 C:115 19.65 -12.46 C:109 14.82 -12.46 C:166 16.01 -13.16 C:104 16.01 -14.57 C:73 18.44 -14.57 C:47 13.65 -10.32 C:78 18.44 -13.16 1 20 2 2 19 1 3 19 1 4 20 1 5 21 2 6 22 1 7 23 1 8 24 1 9 25 1 30 10 -1 11 16 1 11 19 2 12 13 2 12 22 1 13 26 1 14 22 2 14 23 1 15 24 1 15 25 2 16 31 1 17 27 1 17 31 1 18 28 1 18 32 1 20 31 1 21 29 1 21 30 1 23 26 2 24 27 2 25 29 1 32 26 -2 27 28 1 28 29 2 30 32 1', 'C25H28O7', 440.263, 'C+M', 'np99_1595_9', 4442, '', '', '1', 47, NULL, NULL),
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(17687, '', 'cis-4'''',5''''-Dihydro-4'''',5''''-dihydroxylonchocarpusone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:103][c:102](O[CH3:102001])[c:101]([c:3]2[cH:2]o[c:9]1[c:8]3[c:7]([cH:6][cH:5][c:10]1[c:4]2=O)O[C:203]([CH3:204])([CH3:205])[CH:202](O)[CH:201]3O)[cH:106][c:105]4O[CH3:105001]', 'COc4cc(OC)c(c2coc1c3c(ccc1c2=O)OC(C)(C)C(O)C3O)cc4OC', '[CH3:57]O[c:152]4[cH:100][c:154](O[CH3:58])[c:114]([c:124]2[cH:156]o[c:159]1[c:113]3[c:159]([cH:118][cH:128][c:119]1[c:178]2=O)O[C:75]([CH3:25])([CH3:23])[CH:67](O)[CH:81]3O)[cH:118][c:145]4O[CH3:57]', '31 34 C:104001 23.36 -15.97 C:105001 19.75 -16.66 C:102001 22.16 -9.65 C:204 12.10 -6.93 C:205 11.12 -8.63 O 17.36 -13.85 O 16.15 -7.57 O 13.69 -6.17 C:6 13.69 -11.75 C:5 14.91 -12.45 C:2 18.58 -10.34 C:103 22.16 -12.45 C:106 19.78 -13.85 O 23.36 -14.55 O 20.94 -15.97 O 20.94 -10.34 O 12.46 -9.66 O 17.36 -9.66 C:7 13.69 -10.34 C:104 22.16 -13.85 C:105 20.94 -14.55 C:102 20.94 -11.75 C:101 19.78 -12.45 C:3 18.58 -11.75 C:8 14.91 -9.65 C:4 17.36 -12.45 C:10 16.15 -11.75 C:9 16.15 -10.34 C:201 14.91 -8.26 C:202 13.69 -7.57 C:203 12.46 -8.26 1 14 1 2 15 1 3 16 1 4 31 1 5 31 1 6 26 2 7 29 1 8 30 1 9 10 2 9 19 1 10 27 1 11 18 1 11 24 2 12 20 1 12 22 2 13 21 1 13 23 2 14 20 1 15 21 1 16 22 1 17 19 1 17 31 1 18 28 1 19 25 2 20 21 2 22 23 1 23 24 1 24 26 1 25 28 1 25 29 1 26 27 1 27 28 2 29 30 1 30 31 1', '31 34 C 23.36 -15.97 C 19.75 -16.66 C 22.16 -9.65 C 12.10 -6.93 C 11.12 -8.63 O 17.36 -13.85 O 16.15 -7.57 O 13.69 -6.17 C 13.69 -11.75 C 14.91 -12.45 C 18.58 -10.34 C 22.16 -12.45 C 19.78 -13.85 O 23.36 -14.55 O 20.94 -15.97 O 20.94 -10.34 O 12.46 -9.66 O 17.36 -9.66 C 13.69 -10.34 C 22.16 -13.85 C 20.94 -14.55 C 20.94 -11.75 C 19.78 -12.45 C 18.58 -11.75 C 14.91 -9.65 C 17.36 -12.45 C 16.15 -11.75 C 16.15 -10.34 C 14.91 -8.26 C 13.69 -7.57 C 12.46 -8.26 1 14 1 2 15 1 3 16 1 4 31 1 5 31 1 6 26 2 7 29 1 8 30 1 9 10 2 9 19 1 10 27 1 11 18 1 11 24 2 12 20 1 12 22 2 13 21 1 13 23 2 14 20 1 15 21 1 16 22 1 17 19 1 17 31 1 18 28 1 19 25 2 20 21 2 22 23 1 23 24 1 24 26 1 25 28 1 25 29 1 26 27 1 27 28 2 29 30 1 30 31 1', '31 34 C:57 23.36 -15.97 C:57 19.75 -16.66 C:58 22.16 -9.65 C:25 12.10 -6.93 C:23 11.12 -8.63 O 17.36 -13.85 O 16.15 -7.57 O 13.69 -6.17 C:118 13.69 -11.75 C:128 14.91 -12.45 C:156 18.58 -10.34 C:100 22.16 -12.45 C:118 19.78 -13.85 O 23.36 -14.55 O 20.94 -15.97 O 20.94 -10.34 O 12.46 -9.66 O 17.36 -9.66 C:159 13.69 -10.34 C:152 22.16 -13.85 C:145 20.94 -14.55 C:154 20.94 -11.75 C:114 19.78 -12.45 C:124 18.58 -11.75 C:113 14.91 -9.65 C:178 17.36 -12.45 C:119 16.15 -11.75 C:159 16.15 -10.34 C:81 14.91 -8.26 C:67 13.69 -7.57 C:75 12.46 -8.26 1 14 1 2 15 1 3 16 1 4 31 1 5 31 1 6 26 2 7 29 1 8 30 1 9 10 2 9 19 1 10 27 1 11 18 1 11 24 2 12 20 1 12 22 2 13 21 1 13 23 2 14 20 1 15 21 1 16 22 1 17 19 1 17 31 1 18 28 1 19 25 2 20 21 2 22 23 1 23 24 1 24 26 1 25 28 1 25 29 1 26 27 1 27 28 2 29 30 1 30 31 1', 'C23H24O8', 428.241, 'M', 'np99_205_2', 4444, 'Error in the structure.Double bonds 2(3)', '', '1', 47, 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
(17688, '', '(2S)-6-(y,y-Dimethylallyl)-5-hydroxy-3'',4''-dimethoxy-6'''',6''''-dimethylpyran[2'''',3'''':7,8]flavanone', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([CH:2]3[CH2:3][C:4](=O)[c:10]2[c:5](O)[c:6]([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])[c:7]1O[C:202]([CH3:205])([CH3:206])[CH:203]=[CH:204][c:8]1[c:9]2O3)[cH:102][c:103]4O[CH3:103001]', 'COc4ccc(C3CC(=O)c2c(O)c(CC=C(C)C)c1OC(C)(C)C=Cc1c2O3)cc4OC', '[CH3:56]O[c:149]4[cH:111][cH:119][c:132]([CH:79]3[CH2:43][C:196](=O)[c:103]2[c:160](O)[c:103]([CH2:22][CH:123]=[C:131]([CH3:26])[CH3:18])[c:159]1O[C:78]([CH3:28])([CH3:28])[CH:126]=[CH:116][c:109]1[c:157]2O3)[cH:110][c:149]4O[CH3:56]', '33 36 C:104001 25.12 -9.25 C:103001 23.92 -12.74 C:305 9.37 -12.80 C:304 10.60 -14.90 C:205 12.70 -7.90 C:206 11.70 -9.60 O 17.87 -14.86 O 15.47 -14.86 C:204 15.47 -9.25 C:203 14.22 -8.55 C:302 11.80 -12.80 C:106 20.30 -9.25 C:105 21.51 -8.55 C:102 21.51 -11.36 C:301 13.01 -13.50 C:3 19.09 -12.77 O 23.92 -8.55 O 23.92 -11.36 O 17.87 -10.65 O 13.04 -10.65 C:303 10.60 -13.50 C:4 17.87 -13.46 C:5 15.47 -13.46 C:101 20.30 -10.65 C:8 15.47 -10.65 C:104 22.72 -9.25 C:103 22.72 -10.65 C:6 14.22 -12.77 C:7 14.22 -11.36 C:9 16.66 -11.36 C:10 16.66 -12.77 C:2 19.09 -11.36 C:202 13.04 -9.25 1 17 1 2 18 1 3 21 1 4 21 1 5 33 1 6 33 1 7 22 2 8 23 1 9 10 2 9 25 1 10 33 1 11 15 1 11 21 2 12 13 2 12 24 1 13 26 1 14 24 2 14 27 1 15 28 1 16 22 1 16 32 1 17 26 1 18 27 1 19 30 1 19 32 1 20 29 1 20 33 1 22 31 1 23 28 2 23 31 1 24 32 1 25 29 2 25 30 1 26 27 2 28 29 1 30 31 2', '33 36 C 25.12 -9.25 C 23.92 -12.74 C 9.37 -12.80 C 10.60 -14.90 C 12.70 -7.90 C 11.70 -9.60 O 17.87 -14.86 O 15.47 -14.86 C 15.47 -9.25 C 14.22 -8.55 C 11.80 -12.80 C 20.30 -9.25 C 21.51 -8.55 C 21.51 -11.36 C 13.01 -13.50 C 19.09 -12.77 O 23.92 -8.55 O 23.92 -11.36 O 17.87 -10.65 O 13.04 -10.65 C 10.60 -13.50 C 17.87 -13.46 C 15.47 -13.46 C 20.30 -10.65 C 15.47 -10.65 C 22.72 -9.25 C 22.72 -10.65 C 14.22 -12.77 C 14.22 -11.36 C 16.66 -11.36 C 16.66 -12.77 C 19.09 -11.36 C 13.04 -9.25 1 17 1 2 18 1 3 21 1 4 21 1 5 33 1 6 33 1 7 22 2 8 23 1 9 10 2 9 25 1 10 33 1 11 15 1 11 21 2 12 13 2 12 24 1 13 26 1 14 24 2 14 27 1 15 28 1 16 22 1 16 32 1 17 26 1 18 27 1 19 30 1 19 32 1 20 29 1 20 33 1 22 31 1 23 28 2 23 31 1 24 32 1 25 29 2 25 30 1 26 27 2 28 29 1 30 31 2', '33 36 C:56 25.12 -9.25 C:56 23.92 -12.74 C:26 9.37 -12.80 C:18 10.60 -14.90 C:28 12.70 -7.90 C:28 11.70 -9.60 O 17.87 -14.86 O 15.47 -14.86 C:116 15.47 -9.25 C:126 14.22 -8.55 C:123 11.80 -12.80 C:119 20.30 -9.25 C:111 21.51 -8.55 C:110 21.51 -11.36 C:22 13.01 -13.50 C:43 19.09 -12.77 O 23.92 -8.55 O 23.92 -11.36 O 17.87 -10.65 O 13.04 -10.65 C:131 10.60 -13.50 C:196 17.87 -13.46 C:160 15.47 -13.46 C:132 20.30 -10.65 C:109 15.47 -10.65 C:149 22.72 -9.25 C:149 22.72 -10.65 C:103 14.22 -12.77 C:159 14.22 -11.36 C:157 16.66 -11.36 C:103 16.66 -12.77 C:79 19.09 -11.36 C:78 13.04 -9.25 1 17 1 2 18 1 3 21 1 4 21 1 5 33 1 6 33 1 7 22 2 8 23 1 9 10 2 9 25 1 10 33 1 11 15 1 11 21 2 12 13 2 12 24 1 13 26 1 14 24 2 14 27 1 15 28 1 16 22 1 16 32 1 17 26 1 18 27 1 19 30 1 19 32 1 20 29 1 20 33 1 22 31 1 23 28 2 23 31 1 24 32 1 25 29 2 25 30 1 26 27 2 28 29 1 30 31 2', 'C27H30O6', 450.285, 'C', 'np99_205_3', 4444, '', '', '1', 47, NULL, NULL),
(17689, '', '(2S)-6-(y,y-Dimethylallyl)-5,3''-dihydroxy-4''-methoxy-6'''',6''''-dimethylpyran[2'''',3'''':7,8]flavanone', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([CH:2]3[CH2:3][C:4](=O)[c:10]2[c:5](O)[c:6]([CH2:301][CH:302]=[C:303]([CH3:304])[CH3:305])[c:7]1O[C:202]([CH3:206])([CH3:205])[CH:203]=[CH:204][c:8]1[c:9]2O3)[cH:102][c:103]4O', 'COc4ccc(C3CC(=O)c2c(O)c(CC=C(C)C)c1OC(C)(C)C=Cc1c2O3)cc4O', '[CH3:56]O[c:146]4[cH:113][cH:118][c:132]([CH:79]3[CH2:43][C:196](=O)[c:103]2[c:160](O)[c:103]([CH2:22][CH:123]=[C:131]([CH3:18])[CH3:26])[c:159]1O[C:78]([CH3:28])([CH3:28])[CH:126]=[CH:116][c:109]1[c:157]2O3)[cH:111][c:147]4O', '32 35 C:104001 25.11 -9.30 C:304 10.60 -14.95 C:305 9.37 -12.85 C:206 11.70 -9.65 C:205 12.70 -7.95 O 17.86 -14.91 O 23.91 -11.41 O 15.46 -14.91 C:204 15.46 -9.30 C:203 14.21 -8.60 C:302 11.80 -12.85 C:106 20.29 -9.30 C:105 21.50 -8.60 C:102 21.50 -11.41 C:301 13.01 -13.55 C:3 19.08 -12.82 O 23.91 -8.60 O 17.86 -10.70 O 13.04 -10.70 C:303 10.60 -13.55 C:4 17.86 -13.51 C:103 22.71 -10.70 C:5 15.46 -13.51 C:101 20.29 -10.70 C:8 15.46 -10.70 C:104 22.71 -9.30 C:6 14.21 -12.82 C:7 14.21 -11.41 C:9 16.65 -11.41 C:10 16.65 -12.82 C:2 19.08 -11.41 C:202 13.04 -9.30 1 17 1 2 20 1 3 20 1 4 32 1 5 32 1 6 21 2 7 22 1 8 23 1 9 10 2 9 25 1 10 32 1 11 15 1 11 20 2 12 13 2 12 24 1 13 26 1 14 22 1 14 24 2 15 27 1 16 21 1 16 31 1 17 26 1 18 29 1 18 31 1 19 28 1 19 32 1 21 30 1 22 26 2 23 27 2 23 30 1 24 31 1 25 28 2 25 29 1 27 28 1 29 30 2', '32 35 C 25.11 -9.30 C 10.60 -14.95 C 9.37 -12.85 C 11.70 -9.65 C 12.70 -7.95 O 17.86 -14.91 O 23.91 -11.41 O 15.46 -14.91 C 15.46 -9.30 C 14.21 -8.60 C 11.80 -12.85 C 20.29 -9.30 C 21.50 -8.60 C 21.50 -11.41 C 13.01 -13.55 C 19.08 -12.82 O 23.91 -8.60 O 17.86 -10.70 O 13.04 -10.70 C 10.60 -13.55 C 17.86 -13.51 C 22.71 -10.70 C 15.46 -13.51 C 20.29 -10.70 C 15.46 -10.70 C 22.71 -9.30 C 14.21 -12.82 C 14.21 -11.41 C 16.65 -11.41 C 16.65 -12.82 C 19.08 -11.41 C 13.04 -9.30 1 17 1 2 20 1 3 20 1 4 32 1 5 32 1 6 21 2 7 22 1 8 23 1 9 10 2 9 25 1 10 32 1 11 15 1 11 20 2 12 13 2 12 24 1 13 26 1 14 22 1 14 24 2 15 27 1 16 21 1 16 31 1 17 26 1 18 29 1 18 31 1 19 28 1 19 32 1 21 30 1 22 26 2 23 27 2 23 30 1 24 31 1 25 28 2 25 29 1 27 28 1 29 30 2', '32 35 C:56 25.11 -9.30 C:18 10.60 -14.95 C:26 9.37 -12.85 C:28 11.70 -9.65 C:28 12.70 -7.95 O 17.86 -14.91 O 23.91 -11.41 O 15.46 -14.91 C:116 15.46 -9.30 C:126 14.21 -8.60 C:123 11.80 -12.85 C:118 20.29 -9.30 C:113 21.50 -8.60 C:111 21.50 -11.41 C:22 13.01 -13.55 C:43 19.08 -12.82 O 23.91 -8.60 O 17.86 -10.70 O 13.04 -10.70 C:131 10.60 -13.55 C:196 17.86 -13.51 C:147 22.71 -10.70 C:160 15.46 -13.51 C:132 20.29 -10.70 C:109 15.46 -10.70 C:146 22.71 -9.30 C:103 14.21 -12.82 C:159 14.21 -11.41 C:157 16.65 -11.41 C:103 16.65 -12.82 C:79 19.08 -11.41 C:78 13.04 -9.30 1 17 1 2 20 1 3 20 1 4 32 1 5 32 1 6 21 2 7 22 1 8 23 1 9 10 2 9 25 1 10 32 1 11 15 1 11 20 2 12 13 2 12 24 1 13 26 1 14 22 1 14 24 2 15 27 1 16 21 1 16 31 1 17 26 1 18 29 1 18 31 1 19 28 1 19 32 1 21 30 1 22 26 2 23 27 2 23 30 1 24 31 1 25 28 2 25 29 1 27 28 1 29 30 2', 'C26H28O6', 436.275, 'C', 'np99_205_4', 4444, '', '', '1', 47, NULL, NULL),
(17690, '', '(2S)-6-(y,y-Dimethylallyl)-5,4''-dihydroxy-3''-methoxy-6'''',6''''-dimethylpyran[2'''',3'''':7,8]flavanone', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:103001]O[c:103]4[cH:102][c:101]([CH:2]3[CH2:3][C:4](=O)[c:10]2[c:5](O)[c:6]([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])[c:7]1O[C:202]([CH3:205])([CH3:206])[CH:203]=[CH:204][c:8]1[c:9]2O3)[cH:106][cH:105][c:104]4O', 'COc4cc(C3CC(=O)c2c(O)c(CC=C(C)C)c1OC(C)(C)C=Cc1c2O3)ccc4O', '[CH3:56]O[c:147]4[cH:109][c:131]([CH:79]3[CH2:44][C:196](=O)[c:103]2[c:160](O)[c:103]([CH2:22][CH:123]=[C:131]([CH3:26])[CH3:18])[c:159]1O[C:78]([CH3:28])([CH3:28])[CH:126]=[CH:116][c:109]1[c:157]2O3)[cH:115][cH:119][c:146]4O', '32 35 C:103001 24.52 -12.77 C:305 9.99 -12.80 C:304 11.22 -14.90 C:205 13.32 -7.90 C:206 12.32 -9.60 O 18.49 -14.86 O 24.52 -8.55 O 16.08 -14.86 C:204 16.08 -9.25 C:203 14.83 -8.55 C:302 12.42 -12.80 C:105 22.12 -8.55 C:106 20.91 -9.25 C:102 22.12 -11.36 C:301 13.63 -13.50 C:3 19.71 -12.77 O 24.52 -11.36 O 18.49 -10.65 O 13.66 -10.65 C:303 11.22 -13.50 C:4 18.49 -13.46 C:104 23.33 -9.25 C:5 16.08 -13.46 C:101 20.91 -10.65 C:8 16.08 -10.65 C:103 23.33 -10.65 C:6 14.83 -12.77 C:7 14.83 -11.36 C:9 17.28 -11.36 C:10 17.28 -12.77 C:2 19.71 -11.36 C:202 13.66 -9.25 1 17 1 2 20 1 3 20 1 4 32 1 5 32 1 6 21 2 7 22 1 8 23 1 9 10 2 9 25 1 10 32 1 11 15 1 11 20 2 12 13 2 12 22 1 13 24 1 14 24 2 14 26 1 15 27 1 16 21 1 16 31 1 17 26 1 18 29 1 18 31 1 19 28 1 19 32 1 21 30 1 22 26 2 23 27 2 23 30 1 24 31 1 25 28 2 25 29 1 27 28 1 29 30 2', '32 35 C 24.52 -12.77 C 9.99 -12.80 C 11.22 -14.90 C 13.32 -7.90 C 12.32 -9.60 O 18.49 -14.86 O 24.52 -8.55 O 16.08 -14.86 C 16.08 -9.25 C 14.83 -8.55 C 12.42 -12.80 C 22.12 -8.55 C 20.91 -9.25 C 22.12 -11.36 C 13.63 -13.50 C 19.71 -12.77 O 24.52 -11.36 O 18.49 -10.65 O 13.66 -10.65 C 11.22 -13.50 C 18.49 -13.46 C 23.33 -9.25 C 16.08 -13.46 C 20.91 -10.65 C 16.08 -10.65 C 23.33 -10.65 C 14.83 -12.77 C 14.83 -11.36 C 17.28 -11.36 C 17.28 -12.77 C 19.71 -11.36 C 13.66 -9.25 1 17 1 2 20 1 3 20 1 4 32 1 5 32 1 6 21 2 7 22 1 8 23 1 9 10 2 9 25 1 10 32 1 11 15 1 11 20 2 12 13 2 12 22 1 13 24 1 14 24 2 14 26 1 15 27 1 16 21 1 16 31 1 17 26 1 18 29 1 18 31 1 19 28 1 19 32 1 21 30 1 22 26 2 23 27 2 23 30 1 24 31 1 25 28 2 25 29 1 27 28 1 29 30 2', '32 35 C:56 24.52 -12.77 C:26 9.99 -12.80 C:18 11.22 -14.90 C:28 13.32 -7.90 C:28 12.32 -9.60 O 18.49 -14.86 O 24.52 -8.55 O 16.08 -14.86 C:116 16.08 -9.25 C:126 14.83 -8.55 C:123 12.42 -12.80 C:119 22.12 -8.55 C:115 20.91 -9.25 C:109 22.12 -11.36 C:22 13.63 -13.50 C:44 19.71 -12.77 O 24.52 -11.36 O 18.49 -10.65 O 13.66 -10.65 C:131 11.22 -13.50 C:196 18.49 -13.46 C:146 23.33 -9.25 C:160 16.08 -13.46 C:131 20.91 -10.65 C:109 16.08 -10.65 C:147 23.33 -10.65 C:103 14.83 -12.77 C:159 14.83 -11.36 C:157 17.28 -11.36 C:103 17.28 -12.77 C:79 19.71 -11.36 C:78 13.66 -9.25 1 17 1 2 20 1 3 20 1 4 32 1 5 32 1 6 21 2 7 22 1 8 23 1 9 10 2 9 25 1 10 32 1 11 15 1 11 20 2 12 13 2 12 22 1 13 24 1 14 24 2 14 26 1 15 27 1 16 21 1 16 31 1 17 26 1 18 29 1 18 31 1 19 28 1 19 32 1 21 30 1 22 26 2 23 27 2 23 30 1 24 31 1 25 28 2 25 29 1 27 28 1 29 30 2', 'C26H28O6', 436.275, 'C', 'np99_205_5', 4444, '', '', '1', 47, 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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(17705, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:305002][C:305001](=O)O[CH2:305][C@@:303]5(O[C:303001]([CH3:303002])=O)[CH2:304]O[C@@H:301](O[CH2:206][C@H:205]4O[C@@H:201](O[c:7]3[cH:6][cH:5][c:10]2[c:4](=O)[c:3]([c:101]1[cH:102][cH:103][c:104](O[C:104001]([CH3:104002])=O)[cH:105][cH:106]1)[cH:2]o[c:9]2[cH:8]3)[C@H:202](O[C:202001]([CH3:202002])=O)[C@@H:203](O[C:203001]([CH3:203002])=O)[C@@H:204]4O[C:204001]([CH3:204002])=O)[C@@H:302]5O[C:302001]([CH3:302002])=O', 'CC(=O)OC[C@@]5(OC(C)=O)CO[C@@H](OC[C@H]4O[C@@H](Oc3ccc2c(=O)c(c1ccc(OC(C)=O)cc1)coc2c3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)[C@@H]5OC(C)=O', 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