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
(2956, '', '3b, 12a, 20, 24, 25-Pentahydroxy-14R, 17S-epoxymalabaricane-3-O-b-glucopyranoside', 'Terpenoids', 'Triterpenoids', 'Malabaricanes', '[H][C@@:5]35[CH2:6][CH2:7][C@:8]1([CH3:30])[C@:9]([H])([CH2:11][C@H:12](O)[C@@:13]1([H])[C@@:14]2([CH3:18])[CH2:15][CH2:16][CH:17]([C@:20]([CH3:23])(O)[CH2:21][CH2:22][C@H:24](O)[C:25]([CH3:26])([CH3:27])O)O2)[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O[C@@H:101]4O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O)[C@@:4]5([CH3:29])[CH3:28]', '[H][C@@]35CC[C@]1(C)[C@]([H])(C[C@H](O)[C@@]1([H])[C@@]2(C)CCC([C@](C)(O)CC[C@H](O)C(C)(C)O)O2)[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]5(C)C', '[H][C@@:57]35[CH2:20][CH2:44][C@:45]1([CH3:18])[C@:62]([H])([CH2:34][C@H:73](O)[C@@:63]1([H])[C@@:87]2([CH3:27])[CH2:38][CH2:25][CH:85]([C@:73]([CH3:27])(O)[CH2:25][CH2:38][C@H:80](O)[C:73]([CH3:27])([CH3:26])O)O2)[C@@:37]3([CH3:16])[CH2:39][CH2:27][C@H:90](O[C@@H:108]4O[C@H:79]([CH2:64]O)[C@@H:72](O)[C@H:79](O)[C@H:76]4O)[C@@:40]5([CH3:17])[CH3:29]', '50 54 H 13.41 -13.76 H 14.63 -11.49 H 17.87 -9.72 C:26 24.42 -7.66 C:27 26.21 -9.29 C:23 21.36 -12.42 C:29 11.24 -14.56 C:28 12.99 -14.54 C:18 17.12 -11.90 C:19 13.41 -9.74 C:30 15.91 -9.81 O 4.89 -14.67 O 22.87 -9.08 O 17.64 -8.03 O 7.32 -9.10 O 4.90 -10.48 O 9.73 -10.50 O 25.79 -7.95 O 21.94 -9.74 C:106 4.89 -13.27 C:22 24.20 -11.39 C:16 20.00 -12.71 C:2 10.94 -11.18 C:21 22.97 -12.10 C:15 18.60 -12.56 C:1 12.18 -10.46 C:6 14.63 -13.31 C:7 15.91 -12.60 C:11 15.02 -9.08 O 7.30 -13.28 O 9.72 -13.29 O 19.55 -10.49 C:24 23.90 -10.03 C:12 16.68 -9.08 C:103 7.31 -10.49 C:104 6.11 -11.20 C:102 8.52 -11.20 C:105 6.11 -12.59 C:17 20.58 -11.43 C:3 10.94 -12.60 C:101 8.52 -12.59 C:25 24.83 -8.99 C:20 21.94 -11.16 C:4 12.18 -13.31 C:14 18.33 -11.20 C:5 13.41 -12.60 C:9 14.63 -10.46 C:10 13.41 -11.18 C:8 15.91 -11.18 C:13 17.10 -10.49 46 1 -2 47 2 -2 50 3 -2 4 42 1 5 42 1 43 6 -1 44 7 -1 44 8 -2 45 9 -1 48 10 -1 49 11 -1 12 20 1 13 33 1 34 14 -2 35 15 -2 36 16 -1 37 17 -1 18 42 1 19 43 1 38 20 -2 21 24 1 21 33 1 22 25 1 22 39 1 23 26 1 23 40 1 24 43 1 25 45 1 26 48 1 27 28 1 27 46 1 28 49 1 29 34 1 29 47 1 30 38 1 30 41 1 40 31 -1 41 31 -2 32 39 1 32 45 1 33 42 -2 34 50 1 35 36 1 35 37 1 36 38 1 37 41 1 39 43 1 40 44 1 44 46 1 45 50 1 46 48 1 47 48 1 47 49 1 49 50 1', '50 54 H 13.41 -13.76 H 14.63 -11.49 H 17.87 -9.72 C 24.42 -7.66 C 26.21 -9.29 C 21.36 -12.42 C 11.24 -14.56 C 12.99 -14.54 C 17.12 -11.90 C 13.41 -9.74 C 15.91 -9.81 O 4.89 -14.67 O 22.87 -9.08 O 17.64 -8.03 O 7.32 -9.10 O 4.90 -10.48 O 9.73 -10.50 O 25.79 -7.95 O 21.94 -9.74 C 4.89 -13.27 C 24.20 -11.39 C 20.00 -12.71 C 10.94 -11.18 C 22.97 -12.10 C 18.60 -12.56 C 12.18 -10.46 C 14.63 -13.31 C 15.91 -12.60 C 15.02 -9.08 O 7.30 -13.28 O 9.72 -13.29 O 19.55 -10.49 C 23.90 -10.03 C 16.68 -9.08 C 7.31 -10.49 C 6.11 -11.20 C 8.52 -11.20 C 6.11 -12.59 C 20.58 -11.43 C 10.94 -12.60 C 8.52 -12.59 C 24.83 -8.99 C 21.94 -11.16 C 12.18 -13.31 C 18.33 -11.20 C 13.41 -12.60 C 14.63 -10.46 C 13.41 -11.18 C 15.91 -11.18 C 17.10 -10.49 46 1 -2 47 2 -2 50 3 -2 4 42 1 5 42 1 43 6 -1 44 7 -1 44 8 -2 45 9 -1 48 10 -1 49 11 -1 12 20 1 13 33 1 34 14 -2 35 15 -2 36 16 -1 37 17 -1 18 42 1 19 43 1 38 20 -2 21 24 1 21 33 1 22 25 1 22 39 1 23 26 1 23 40 1 24 43 1 25 45 1 26 48 1 27 28 1 27 46 1 28 49 1 29 34 1 29 47 1 30 38 1 30 41 1 40 31 -1 41 31 -2 32 39 1 32 45 1 33 42 -2 34 50 1 35 36 1 35 37 1 36 38 1 37 41 1 39 43 1 40 44 1 44 46 1 45 50 1 46 48 1 47 48 1 47 49 1 49 50 1', '50 54 H 13.41 -13.76 H 14.63 -11.49 H 17.87 -9.72 C:27 24.42 -7.66 C:26 26.21 -9.29 C:27 21.36 -12.42 C:17 11.24 -14.56 C:29 12.99 -14.54 C:27 17.12 -11.90 C:16 13.41 -9.74 C:18 15.91 -9.81 O 4.89 -14.67 O 22.87 -9.08 O 17.64 -8.03 O 7.32 -9.10 O 4.90 -10.48 O 9.73 -10.50 O 25.79 -7.95 O 21.94 -9.74 C:64 4.89 -13.27 C:38 24.20 -11.39 C:25 20.00 -12.71 C:27 10.94 -11.18 C:25 22.97 -12.10 C:38 18.60 -12.56 C:39 12.18 -10.46 C:20 14.63 -13.31 C:44 15.91 -12.60 C:34 15.02 -9.08 O 7.30 -13.28 O 9.72 -13.29 O 19.55 -10.49 C:80 23.90 -10.03 C:73 16.68 -9.08 C:79 7.31 -10.49 C:72 6.11 -11.20 C:76 8.52 -11.20 C:79 6.11 -12.59 C:85 20.58 -11.43 C:90 10.94 -12.60 C:108 8.52 -12.59 C:73 24.83 -8.99 C:73 21.94 -11.16 C:40 12.18 -13.31 C:87 18.33 -11.20 C:57 13.41 -12.60 C:62 14.63 -10.46 C:37 13.41 -11.18 C:45 15.91 -11.18 C:63 17.10 -10.49 46 1 -2 47 2 -2 50 3 -2 4 42 1 5 42 1 43 6 -1 44 7 -1 44 8 -2 45 9 -1 48 10 -1 49 11 -1 12 20 1 13 33 1 34 14 -2 35 15 -2 36 16 -1 37 17 -1 18 42 1 19 43 1 38 20 -2 21 24 1 21 33 1 22 25 1 22 39 1 23 26 1 23 40 1 24 43 1 25 45 1 26 48 1 27 28 1 27 46 1 28 49 1 29 34 1 29 47 1 30 38 1 30 41 1 40 31 -1 41 31 -2 32 39 1 32 45 1 33 42 -2 34 50 1 35 36 1 35 37 1 36 38 1 37 41 1 39 43 1 40 44 1 44 46 1 45 50 1 46 48 1 47 48 1 47 49 1 49 50 1', 'C36H64O11', 672.402, 'P', 'Rv-412', 607, '', '', '1', 1, NULL, NULL),
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(2968, 'Sipholenoside A', '', 'Terpenoids', 'Triterpenoids', 'Sipholanes', '[H][C@@:22]25[CH2:21][CH2:20][C@@:19]([CH3:29])(O[C@H:101]1O[C@@H:105]([CH3:106])[C@@H:104](O)[C@H:103](O)[C@@H:102]1O)[C@:18]2([H])[CH2:17][CH2:16][C@@H:15]([CH3:28])[C:14](=[CH:13][CH2:12][C@H:11]4[C@@:10]([CH3:27])(O)[CH2:9][CH2:8][CH:7]3O[C@@:5]([CH3:25])([CH3:26])[C:4](=O)[CH2:3][CH2:2][C@@:1]34[CH3:24])[C@:23]5([CH3:31])[CH3:30]', '[H][C@@]25CC[C@@](C)(O[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)[C@]2([H])CC[C@@H](C)C(=CC[C@H]4[C@@](C)(O)CCC3O[C@@](C)(C)C(=O)CC[C@@]34C)[C@]5(C)C', '[H][C@@:51]25[CH2:24][CH2:37][C@@:79]([CH3:23])(O[C@H:94]1O[C@@H:68]([CH3:18])[C@@H:74](O)[C@H:72](O)[C@@H:73]1O)[C@:46]2([H])[CH2:21][CH2:32][C@@H:34]([CH3:26])[C:140](=[CH:134][CH2:33][C@H:58]4[C@@:73]([CH3:29])(O)[CH2:41][CH2:26][CH:81]3O[C@@:82]([CH3:20])([CH3:25])[C:216](=O)[CH2:35][CH2:41][C@@:42]34[CH3:13])[C@:33]5([CH3:29])[CH3:23]', '46 50 H 14.95 -15.06 H 17.93 -13.87 C:28 15.28 -10.07 C:106 21.59 -10.68 C:25 10.48 -5.63 C:26 9.19 -6.14 C:31 13.11 -13.69 C:30 13.75 -14.94 C:27 10.23 -13.54 C:29 18.88 -16.39 C:24 10.78 -8.75 O 12.44 -5.90 O 24.02 -12.08 O 24.02 -14.88 O 21.61 -16.28 O 8.84 -13.54 C:13 13.27 -11.60 C:3 12.53 -8.28 C:12 12.02 -12.33 C:16 17.03 -11.76 C:8 8.30 -10.18 C:2 12.13 -9.66 C:9 8.30 -11.60 C:17 17.64 -13.05 C:20 16.79 -16.61 C:21 15.50 -16.04 O 20.38 -12.78 O 9.30 -8.02 O 19.02 -14.97 C:4 11.74 -7.11 C:14 14.50 -12.33 C:15 15.61 -11.43 C:105 21.59 -12.08 C:104 22.81 -12.78 C:103 22.81 -14.18 C:102 21.60 -14.88 C:7 9.54 -9.46 C:101 20.38 -14.18 C:11 10.78 -11.60 C:5 10.28 -7.00 C:23 14.50 -13.78 C:10 9.54 -12.33 C:19 17.71 -15.56 C:1 10.78 -10.18 C:22 15.61 -14.65 C:18 17.03 -14.34 45 1 -2 46 2 -2 32 3 -2 33 4 -1 40 5 -2 40 6 -1 41 7 -2 41 8 -1 42 9 -2 43 10 -1 44 11 -1 12 30 2 34 13 -1 35 14 -2 36 15 -2 42 16 -1 17 19 1 17 31 2 18 22 1 18 30 1 39 19 -1 20 24 1 20 32 1 21 23 1 21 37 1 22 44 1 23 42 1 24 46 1 25 26 1 25 43 1 26 45 1 27 33 1 27 38 1 28 37 1 28 40 1 38 29 -1 43 29 -2 30 40 1 31 32 1 31 41 1 33 34 1 34 35 1 35 36 1 36 38 1 37 44 1 39 42 1 39 44 1 41 45 1 43 46 1 45 46 1', '46 50 H 14.95 -15.06 H 17.93 -13.87 C 15.28 -10.07 C 21.59 -10.68 C 10.48 -5.63 C 9.19 -6.14 C 13.11 -13.69 C 13.75 -14.94 C 10.23 -13.54 C 18.88 -16.39 C 10.78 -8.75 O 12.44 -5.90 O 24.02 -12.08 O 24.02 -14.88 O 21.61 -16.28 O 8.84 -13.54 C 13.27 -11.60 C 12.53 -8.28 C 12.02 -12.33 C 17.03 -11.76 C 8.30 -10.18 C 12.13 -9.66 C 8.30 -11.60 C 17.64 -13.05 C 16.79 -16.61 C 15.50 -16.04 O 20.38 -12.78 O 9.30 -8.02 O 19.02 -14.97 C 11.74 -7.11 C 14.50 -12.33 C 15.61 -11.43 C 21.59 -12.08 C 22.81 -12.78 C 22.81 -14.18 C 21.60 -14.88 C 9.54 -9.46 C 20.38 -14.18 C 10.78 -11.60 C 10.28 -7.00 C 14.50 -13.78 C 9.54 -12.33 C 17.71 -15.56 C 10.78 -10.18 C 15.61 -14.65 C 17.03 -14.34 45 1 -2 46 2 -2 32 3 -2 33 4 -1 40 5 -2 40 6 -1 41 7 -2 41 8 -1 42 9 -2 43 10 -1 44 11 -1 12 30 2 34 13 -1 35 14 -2 36 15 -2 42 16 -1 17 19 1 17 31 2 18 22 1 18 30 1 39 19 -1 20 24 1 20 32 1 21 23 1 21 37 1 22 44 1 23 42 1 24 46 1 25 26 1 25 43 1 26 45 1 27 33 1 27 38 1 28 37 1 28 40 1 38 29 -1 43 29 -2 30 40 1 31 32 1 31 41 1 33 34 1 34 35 1 35 36 1 36 38 1 37 44 1 39 42 1 39 44 1 41 45 1 43 46 1 45 46 1', '46 50 H 14.95 -15.06 H 17.93 -13.87 C:26 15.28 -10.07 C:18 21.59 -10.68 C:20 10.48 -5.63 C:25 9.19 -6.14 C:29 13.11 -13.69 C:23 13.75 -14.94 C:29 10.23 -13.54 C:23 18.88 -16.39 C:13 10.78 -8.75 O 12.44 -5.90 O 24.02 -12.08 O 24.02 -14.88 O 21.61 -16.28 O 8.84 -13.54 C:134 13.27 -11.60 C:35 12.53 -8.28 C:33 12.02 -12.33 C:32 17.03 -11.76 C:26 8.30 -10.18 C:41 12.13 -9.66 C:41 8.30 -11.60 C:21 17.64 -13.05 C:37 16.79 -16.61 C:24 15.50 -16.04 O 20.38 -12.78 O 9.30 -8.02 O 19.02 -14.97 C:216 11.74 -7.11 C:140 14.50 -12.33 C:34 15.61 -11.43 C:68 21.59 -12.08 C:74 22.81 -12.78 C:72 22.81 -14.18 C:73 21.60 -14.88 C:81 9.54 -9.46 C:94 20.38 -14.18 C:58 10.78 -11.60 C:82 10.28 -7.00 C:33 14.50 -13.78 C:73 9.54 -12.33 C:79 17.71 -15.56 C:42 10.78 -10.18 C:51 15.61 -14.65 C:46 17.03 -14.34 45 1 -2 46 2 -2 32 3 -2 33 4 -1 40 5 -2 40 6 -1 41 7 -2 41 8 -1 42 9 -2 43 10 -1 44 11 -1 12 30 2 34 13 -1 35 14 -2 36 15 -2 42 16 -1 17 19 1 17 31 2 18 22 1 18 30 1 39 19 -1 20 24 1 20 32 1 21 23 1 21 37 1 22 44 1 23 42 1 24 46 1 25 26 1 25 43 1 26 45 1 27 33 1 27 38 1 28 37 1 28 40 1 38 29 -1 43 29 -2 30 40 1 31 32 1 31 41 1 33 34 1 34 35 1 35 36 1 36 38 1 37 44 1 39 42 1 39 44 1 41 45 1 43 46 1 45 46 1', 'C36H60O8', 620.396, 'C', 'Rv-421', 1093, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(2981, 'Macrocarpin D', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]12[CH2:19][C@@H:20]([CH3:30])[C:21](=O)[C@@H:22](O)[C@:17]1([CH3:28])[CH2:16][CH2:15][C@@:14]5([CH3:26])[C@@:13]2([CH3:27])[CH2:12][CH2:11][C@@:9]4([CH3:25])[c:10]3[cH:1][c:2](=O)[c:3](O)[c:4]([CH3:23])[c:5]3=[CH:6][C@@H:7](O)[C@@:8]45[H]', '[H][C@@]12C[C@@H](C)C(=O)[C@@H](O)[C@]1(C)CC[C@@]5(C)[C@@]2(C)CC[C@@]4(C)c3cc(=O)c(O)c(C)c3=C[C@@H](O)[C@@]45[H]', '[H][C@@:46]12[CH2:32][C@@H:41]([CH3:15])[C:214](=O)[C@@H:77](O)[C@:45]1([CH3:25])[CH2:30][CH2:29][C@@:41]5([CH3:16])[C@@:39]2([CH3:19])[CH2:31][CH2:32][C@@:40]4([CH3:27])[c:162]3[cH:117][c:181](=O)[c:146](O)[c:118]([CH3:10])[c:131]3=[CH:144][C@@H:69](O)[C@@:53]45[H]', '35 39 H 18.64 -10.93 H 16.16 -11.61 C:23 12.44 -16.24 C:30 19.86 -6.23 C:25 14.92 -13.37 C:28 19.87 -9.07 C:27 17.40 -9.07 C:26 17.45 -13.37 O 22.32 -7.65 O 10.00 -11.94 O 10.00 -14.79 O 17.37 -14.78 O 22.31 -10.50 C:6 14.92 -14.80 C:1 12.44 -11.93 C:11 14.92 -10.50 C:16 19.87 -11.93 C:12 16.16 -9.79 C:15 18.64 -12.65 C:19 18.64 -8.35 C:21 21.11 -8.35 C:4 12.44 -14.80 C:3 11.21 -14.08 C:10 13.68 -12.65 C:2 11.21 -12.65 C:5 13.68 -14.08 C:20 19.87 -7.63 C:7 16.16 -14.08 C:22 21.11 -9.79 C:9 14.92 -11.93 C:18 18.64 -9.79 C:17 19.87 -10.50 C:13 17.40 -10.50 C:14 17.40 -11.93 C:8 16.16 -12.65 31 1 -1 35 2 -2 3 22 1 27 4 -1 30 5 -1 32 6 -1 33 7 -2 34 8 -1 9 21 2 10 25 2 11 23 1 28 12 -2 29 13 -1 14 26 2 14 28 1 15 24 2 15 25 1 16 18 1 16 30 1 17 19 1 17 32 1 18 33 1 19 34 1 20 27 1 20 31 1 21 27 1 21 29 1 22 23 2 22 26 1 23 25 1 24 26 1 24 30 1 28 35 1 29 32 1 30 35 1 31 32 1 31 33 1 33 34 1 34 35 1', '35 39 H 18.64 -10.93 H 16.16 -11.61 C 12.44 -16.24 C 19.86 -6.23 C 14.92 -13.37 C 19.87 -9.07 C 17.40 -9.07 C 17.45 -13.37 O 22.32 -7.65 O 10.00 -11.94 O 10.00 -14.79 O 17.37 -14.78 O 22.31 -10.50 C 14.92 -14.80 C 12.44 -11.93 C 14.92 -10.50 C 19.87 -11.93 C 16.16 -9.79 C 18.64 -12.65 C 18.64 -8.35 C 21.11 -8.35 C 12.44 -14.80 C 11.21 -14.08 C 13.68 -12.65 C 11.21 -12.65 C 13.68 -14.08 C 19.87 -7.63 C 16.16 -14.08 C 21.11 -9.79 C 14.92 -11.93 C 18.64 -9.79 C 19.87 -10.50 C 17.40 -10.50 C 17.40 -11.93 C 16.16 -12.65 31 1 -1 35 2 -2 3 22 1 27 4 -1 30 5 -1 32 6 -1 33 7 -2 34 8 -1 9 21 2 10 25 2 11 23 1 28 12 -2 29 13 -1 14 26 2 14 28 1 15 24 2 15 25 1 16 18 1 16 30 1 17 19 1 17 32 1 18 33 1 19 34 1 20 27 1 20 31 1 21 27 1 21 29 1 22 23 2 22 26 1 23 25 1 24 26 1 24 30 1 28 35 1 29 32 1 30 35 1 31 32 1 31 33 1 33 34 1 34 35 1', '35 39 H 18.64 -10.93 H 16.16 -11.61 C:10 12.44 -16.24 C:15 19.86 -6.23 C:27 14.92 -13.37 C:25 19.87 -9.07 C:19 17.40 -9.07 C:16 17.45 -13.37 O 22.32 -7.65 O 10.00 -11.94 O 10.00 -14.79 O 17.37 -14.78 O 22.31 -10.50 C:144 14.92 -14.80 C:117 12.44 -11.93 C:32 14.92 -10.50 C:30 19.87 -11.93 C:31 16.16 -9.79 C:29 18.64 -12.65 C:32 18.64 -8.35 C:214 21.11 -8.35 C:118 12.44 -14.80 C:146 11.21 -14.08 C:162 13.68 -12.65 C:181 11.21 -12.65 C:131 13.68 -14.08 C:41 19.87 -7.63 C:69 16.16 -14.08 C:77 21.11 -9.79 C:40 14.92 -11.93 C:46 18.64 -9.79 C:45 19.87 -10.50 C:39 17.40 -10.50 C:41 17.40 -11.93 C:53 16.16 -12.65 31 1 -1 35 2 -2 3 22 1 27 4 -1 30 5 -1 32 6 -1 33 7 -2 34 8 -1 9 21 2 10 25 2 11 23 1 28 12 -2 29 13 -1 14 26 2 14 28 1 15 24 2 15 25 1 16 18 1 16 30 1 17 19 1 17 32 1 18 33 1 19 34 1 20 27 1 20 31 1 21 27 1 21 29 1 22 23 2 22 26 1 23 25 1 24 26 1 24 30 1 28 35 1 29 32 1 30 35 1 31 32 1 31 33 1 33 34 1 34 35 1', 'C28H38O5', 454.312, 'C', 'BMCL00_759_4', 350, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2982, '28-hydroxyfriedelane-1,3-dione 2,28-diacetate', '', 'Terpenoids', 'Triterpenoids', 'Friedelanes', '[H][C@:8]24[CH2:7][CH2:6][C@:5]1([CH3:24])[C@@H:4]([CH3:23])[C:3](O[C:3001]([CH3:3002])=O)=[CH:2][C:1](=O)[C@@:10]1([H])[C@:9]2([CH3:25])[CH2:11][CH2:12][C@@:13]5([CH3:27])[C@:18]3([H])[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]3([CH2:28]O[C:28001]([CH3:28002])=O)[CH2:16][CH2:15][C@:14]45[CH3:26]', '[H][C@]24CC[C@]1(C)[C@@H](C)C(OC(C)=O)=CC(=O)[C@@]1([H])[C@]2(C)CC[C@@]5(C)[C@]3([H])C[C@@](C)(C)CC[C@]3(COC(C)=O)CC[C@]45C', '[H][C@:52]24[CH2:18][CH2:41][C@:42]1([CH3:15])[C@@H:49]([CH3:9])[C:167](O[C:168]([CH3:21])=O)=[CH:119][C:200](=O)[C@@:69]1([H])[C@:37]2([CH3:18])[CH2:35][CH2:30][C@@:39]5([CH3:19])[C@:38]3([H])[CH2:33][C@@:30]([CH3:34])([CH3:33])[CH2:31][CH2:32][C@:34]3([CH2:69]O[C:171]([CH3:21])=O)[CH2:30][CH2:28][C@:39]45[CH3:19]', '42 46 H 16.82 -11.44 H 19.30 -10.75 H 14.33 -11.44 C:28002 22.95 -14.53 C:3002 8.24 -14.62 C:23 13.10 -16.04 C:29 21.34 -6.26 C:30 19.65 -6.31 C:24 14.33 -15.33 C:26 18.11 -13.19 C:27 18.06 -8.92 C:25 15.58 -13.19 O 24.16 -12.43 O 9.45 -12.51 O 13.10 -10.35 C:2 11.87 -12.47 C:21 21.77 -8.17 C:7 16.82 -13.90 C:6 15.58 -14.61 C:12 16.82 -9.61 C:11 15.58 -10.32 C:15 19.30 -12.47 C:22 21.77 -9.61 C:16 20.53 -11.76 C:28 21.74 -11.03 C:19 19.30 -8.17 O 21.74 -12.43 O 10.66 -14.61 C:28001 22.95 -13.13 C:3001 9.45 -13.91 C:1 13.10 -11.76 C:3 11.87 -13.90 C:4 13.10 -14.61 C:20 20.53 -7.46 C:8 16.82 -12.47 C:18 19.30 -9.61 C:5 14.33 -13.90 C:14 18.06 -11.76 C:13 18.06 -10.32 C:9 15.58 -11.76 C:10 14.33 -12.47 C:17 20.53 -10.32 35 1 -2 36 2 -1 41 3 -2 4 29 1 5 30 1 33 6 -1 34 7 -2 34 8 -1 37 9 -1 38 10 -1 39 11 -2 40 12 -1 13 29 2 14 30 2 15 31 2 16 31 1 16 32 2 17 23 1 17 34 1 18 19 1 18 35 1 19 37 1 20 21 1 20 39 1 21 40 1 22 24 1 22 38 1 23 42 1 24 42 1 25 27 1 42 25 -1 26 34 1 26 36 1 27 29 1 28 30 1 28 32 1 31 41 1 32 33 1 33 37 1 35 38 1 35 40 1 36 39 1 36 42 1 37 41 1 38 39 1 40 41 1', '42 46 H 16.82 -11.44 H 19.30 -10.75 H 14.33 -11.44 C 22.95 -14.53 C 8.24 -14.62 C 13.10 -16.04 C 21.34 -6.26 C 19.65 -6.31 C 14.33 -15.33 C 18.11 -13.19 C 18.06 -8.92 C 15.58 -13.19 O 24.16 -12.43 O 9.45 -12.51 O 13.10 -10.35 C 11.87 -12.47 C 21.77 -8.17 C 16.82 -13.90 C 15.58 -14.61 C 16.82 -9.61 C 15.58 -10.32 C 19.30 -12.47 C 21.77 -9.61 C 20.53 -11.76 C 21.74 -11.03 C 19.30 -8.17 O 21.74 -12.43 O 10.66 -14.61 C 22.95 -13.13 C 9.45 -13.91 C 13.10 -11.76 C 11.87 -13.90 C 13.10 -14.61 C 20.53 -7.46 C 16.82 -12.47 C 19.30 -9.61 C 14.33 -13.90 C 18.06 -11.76 C 18.06 -10.32 C 15.58 -11.76 C 14.33 -12.47 C 20.53 -10.32 35 1 -2 36 2 -1 41 3 -2 4 29 1 5 30 1 33 6 -1 34 7 -2 34 8 -1 37 9 -1 38 10 -1 39 11 -2 40 12 -1 13 29 2 14 30 2 15 31 2 16 31 1 16 32 2 17 23 1 17 34 1 18 19 1 18 35 1 19 37 1 20 21 1 20 39 1 21 40 1 22 24 1 22 38 1 23 42 1 24 42 1 25 27 1 42 25 -1 26 34 1 26 36 1 27 29 1 28 30 1 28 32 1 31 41 1 32 33 1 33 37 1 35 38 1 35 40 1 36 39 1 36 42 1 37 41 1 38 39 1 40 41 1', '42 46 H 16.82 -11.44 H 19.30 -10.75 H 14.33 -11.44 C:21 22.95 -14.53 C:21 8.24 -14.62 C:9 13.10 -16.04 C:34 21.34 -6.26 C:33 19.65 -6.31 C:15 14.33 -15.33 C:19 18.11 -13.19 C:19 18.06 -8.92 C:18 15.58 -13.19 O 24.16 -12.43 O 9.45 -12.51 O 13.10 -10.35 C:119 11.87 -12.47 C:31 21.77 -8.17 C:18 16.82 -13.90 C:41 15.58 -14.61 C:30 16.82 -9.61 C:35 15.58 -10.32 C:28 19.30 -12.47 C:32 21.77 -9.61 C:30 20.53 -11.76 C:69 21.74 -11.03 C:33 19.30 -8.17 O 21.74 -12.43 O 10.66 -14.61 C:171 22.95 -13.13 C:168 9.45 -13.91 C:200 13.10 -11.76 C:167 11.87 -13.90 C:49 13.10 -14.61 C:30 20.53 -7.46 C:52 16.82 -12.47 C:38 19.30 -9.61 C:42 14.33 -13.90 C:39 18.06 -11.76 C:39 18.06 -10.32 C:37 15.58 -11.76 C:69 14.33 -12.47 C:34 20.53 -10.32 35 1 -2 36 2 -1 41 3 -2 4 29 1 5 30 1 33 6 -1 34 7 -2 34 8 -1 37 9 -1 38 10 -1 39 11 -2 40 12 -1 13 29 2 14 30 2 15 31 2 16 31 1 16 32 2 17 23 1 17 34 1 18 19 1 18 35 1 19 37 1 20 21 1 20 39 1 21 40 1 22 24 1 22 38 1 23 42 1 24 42 1 25 27 1 42 25 -1 26 34 1 26 36 1 27 29 1 28 30 1 28 32 1 31 41 1 32 33 1 33 37 1 35 38 1 35 40 1 36 39 1 36 42 1 37 41 1 38 39 1 40 41 1', 'C34H52O5', 540.385, 'C', 'np98_82_1a', 347, '', '', '1', 1, NULL, NULL),
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(2994, '', 'Cis-1-(2,4,5-Trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobutane', 'Aromatics', 'Phenyl-alkanoids', 'Phenylbutanoids', '[CH3:1104]O[C:1004]1=[CH:1005][CH:1006](O[CH3:1106])[CH:1007](O[CH3:1107])[CH:1008]=[C:1003]1[CH:1002]=[CH:1001][C@@H:1]2[CH2:4][CH2:3][C@@H:2]2[CH:2001]=[CH:2002][c:2003]3[cH:2008][c:2007](O[CH3:2107])[c:2006](O[CH3:2106])[cH:2005][c:2004]3O[CH3:2104]', 'COC1=CC(OC)C(OC)C=C1C=C[C@@H]2CC[C@@H]2C=Cc3cc(OC)c(OC)cc3OC', '[CH3:56]O[C:151]1=[CH:98][CH:149](O[CH3:56])[CH:143](O[CH3:56])[CH:110]=[C:120]1[CH:123]=[CH:132][C@@H:42]2[CH2:25][CH2:24][C@@H:37]2[CH:130]=[CH:128][c:122]3[cH:115][c:142](O[CH3:57])[c:148](O[CH3:57])[cH:97][c:152]3O[CH3:57]', '32 34 C:1104 17.54 -6.82 C:1107 10.36 -8.64 C:1106 10.28 -7.24 C:2104 26.24 -6.88 C:2107 23.91 -13.91 C:2106 27.51 -13.17 C:1002 16.45 -8.99 C:2002 22.64 -9.03 C:1001 17.85 -9.01 C:2001 21.24 -9.01 C:1008 14.03 -9.13 C:1005 13.87 -6.33 C:2008 23.87 -11.11 C:2005 26.28 -9.68 C:4 18.85 -11.40 C:3 20.25 -11.40 O 16.29 -6.19 O 11.61 -9.27 O 11.45 -6.48 O 25.04 -7.60 O 25.11 -13.20 O 27.52 -11.77 C:1003 15.12 -8.36 C:1004 15.12 -6.96 C:2003 23.85 -9.71 C:2004 25.06 -9.00 C:2007 25.09 -11.80 C:2006 26.29 -11.08 C:1 18.85 -10.00 C:2 20.25 -10.00 C:1007 12.78 -8.50 C:1006 12.78 -7.10 1 17 1 2 18 1 3 19 1 4 20 1 5 21 1 6 22 1 7 9 2 7 23 1 8 10 2 8 25 1 29 9 -1 30 10 -1 11 23 2 11 31 1 12 24 2 12 32 1 13 25 2 13 27 1 14 26 2 14 28 1 15 16 1 15 29 1 16 30 1 17 24 1 18 31 1 19 32 1 20 26 1 21 27 1 22 28 1 23 24 1 25 26 1 27 28 2 29 30 1 31 32 1', '32 34 C 17.54 -6.82 C 10.36 -8.64 C 10.28 -7.24 C 26.24 -6.88 C 23.91 -13.91 C 27.51 -13.17 C 16.45 -8.99 C 22.64 -9.03 C 17.85 -9.01 C 21.24 -9.01 C 14.03 -9.13 C 13.87 -6.33 C 23.87 -11.11 C 26.28 -9.68 C 18.85 -11.40 C 20.25 -11.40 O 16.29 -6.19 O 11.61 -9.27 O 11.45 -6.48 O 25.04 -7.60 O 25.11 -13.20 O 27.52 -11.77 C 15.12 -8.36 C 15.12 -6.96 C 23.85 -9.71 C 25.06 -9.00 C 25.09 -11.80 C 26.29 -11.08 C 18.85 -10.00 C 20.25 -10.00 C 12.78 -8.50 C 12.78 -7.10 1 17 1 2 18 1 3 19 1 4 20 1 5 21 1 6 22 1 7 9 2 7 23 1 8 10 2 8 25 1 29 9 -1 30 10 -1 11 23 2 11 31 1 12 24 2 12 32 1 13 25 2 13 27 1 14 26 2 14 28 1 15 16 1 15 29 1 16 30 1 17 24 1 18 31 1 19 32 1 20 26 1 21 27 1 22 28 1 23 24 1 25 26 1 27 28 2 29 30 1 31 32 1', '32 34 C:56 17.54 -6.82 C:56 10.36 -8.64 C:56 10.28 -7.24 C:57 26.24 -6.88 C:57 23.91 -13.91 C:57 27.51 -13.17 C:123 16.45 -8.99 C:128 22.64 -9.03 C:132 17.85 -9.01 C:130 21.24 -9.01 C:110 14.03 -9.13 C:98 13.87 -6.33 C:115 23.87 -11.11 C:97 26.28 -9.68 C:25 18.85 -11.40 C:24 20.25 -11.40 O 16.29 -6.19 O 11.61 -9.27 O 11.45 -6.48 O 25.04 -7.60 O 25.11 -13.20 O 27.52 -11.77 C:120 15.12 -8.36 C:151 15.12 -6.96 C:122 23.85 -9.71 C:152 25.06 -9.00 C:142 25.09 -11.80 C:148 26.29 -11.08 C:42 18.85 -10.00 C:37 20.25 -10.00 C:143 12.78 -8.50 C:149 12.78 -7.10 1 17 1 2 18 1 3 19 1 4 20 1 5 21 1 6 22 1 7 9 2 7 23 1 8 10 2 8 25 1 29 9 -1 30 10 -1 11 23 2 11 31 1 12 24 2 12 32 1 13 25 2 13 27 1 14 26 2 14 28 1 15 16 1 15 29 1 16 30 1 17 24 1 18 31 1 19 32 1 20 26 1 21 27 1 22 28 1 23 24 1 25 26 1 27 28 2 29 30 1 31 32 1', 'C26H34O6', 442.275, 'C', 'ph_56_109_4', 1124, '', '', '1', 1, NULL, NULL),
(2995, '', 'Trans-1-(2,4,5-Trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobutane', 'Aromatics', 'Phenyl-alkanoids', 'Phenylbutanoids', '[CH3:1104]O[C:1004]1=[CH:1005][CH:1006](O[CH3:1106])[CH:1007](O[CH3:1107])[CH:1008]=[C:1003]1[CH:1002]=[CH:1001][C@@H:1]2[CH2:4][CH2:3][C@H:2]2[CH:2001]=[CH:2002][c:2003]3[cH:2008][c:2007](O[CH3:2107])[c:2006](O[CH3:2106])[cH:2005][c:2004]3O[CH3:2104]', 'COC1=CC(OC)C(OC)C=C1C=C[C@@H]2CC[C@H]2C=Cc3cc(OC)c(OC)cc3OC', '[CH3:56]O[C:151]1=[CH:98][CH:149](O[CH3:56])[CH:143](O[CH3:57])[CH:110]=[C:119]1[CH:122]=[CH:133][C@@H:45]2[CH2:28][CH2:25][C@H:40]2[CH:131]=[CH:128][c:125]3[cH:113][c:148](O[CH3:57])[c:143](O[CH3:57])[cH:98][c:151]3O[CH3:57]', '32 34 C:1104 17.54 -6.77 C:1107 10.37 -8.59 C:1106 10.29 -7.19 C:2104 26.25 -6.83 C:2107 23.92 -13.86 C:2106 27.52 -13.12 C:1002 16.45 -8.94 C:2002 22.65 -8.98 C:1001 17.85 -8.96 C:2001 21.25 -8.96 C:1008 14.03 -9.08 C:1005 13.87 -6.28 C:2008 23.88 -11.06 C:2005 26.29 -9.63 C:4 18.86 -11.35 C:3 20.26 -11.35 O 16.29 -6.14 O 11.61 -9.22 O 11.45 -6.43 O 25.05 -7.55 O 25.12 -13.15 O 27.53 -11.72 C:1003 15.12 -8.31 C:1004 15.12 -6.91 C:2003 23.86 -9.66 C:2004 25.07 -8.95 C:2007 25.10 -11.75 C:2006 26.30 -11.03 C:1 18.86 -9.95 C:2 20.26 -9.95 C:1007 12.78 -8.45 C:1006 12.78 -7.05 1 17 1 2 18 1 3 19 1 4 20 1 5 21 1 6 22 1 7 9 2 7 23 1 8 10 2 8 25 1 29 9 -1 30 10 -2 11 23 2 11 31 1 12 24 2 12 32 1 13 25 2 13 27 1 14 26 2 14 28 1 15 16 1 15 29 1 16 30 1 17 24 1 18 31 1 19 32 1 20 26 1 21 27 1 22 28 1 23 24 1 25 26 1 27 28 2 29 30 1 31 32 1', '32 34 C 17.54 -6.77 C 10.37 -8.59 C 10.29 -7.19 C 26.25 -6.83 C 23.92 -13.86 C 27.52 -13.12 C 16.45 -8.94 C 22.65 -8.98 C 17.85 -8.96 C 21.25 -8.96 C 14.03 -9.08 C 13.87 -6.28 C 23.88 -11.06 C 26.29 -9.63 C 18.86 -11.35 C 20.26 -11.35 O 16.29 -6.14 O 11.61 -9.22 O 11.45 -6.43 O 25.05 -7.55 O 25.12 -13.15 O 27.53 -11.72 C 15.12 -8.31 C 15.12 -6.91 C 23.86 -9.66 C 25.07 -8.95 C 25.10 -11.75 C 26.30 -11.03 C 18.86 -9.95 C 20.26 -9.95 C 12.78 -8.45 C 12.78 -7.05 1 17 1 2 18 1 3 19 1 4 20 1 5 21 1 6 22 1 7 9 2 7 23 1 8 10 2 8 25 1 29 9 -1 30 10 -2 11 23 2 11 31 1 12 24 2 12 32 1 13 25 2 13 27 1 14 26 2 14 28 1 15 16 1 15 29 1 16 30 1 17 24 1 18 31 1 19 32 1 20 26 1 21 27 1 22 28 1 23 24 1 25 26 1 27 28 2 29 30 1 31 32 1', '32 34 C:56 17.54 -6.77 C:57 10.37 -8.59 C:56 10.29 -7.19 C:57 26.25 -6.83 C:57 23.92 -13.86 C:57 27.52 -13.12 C:122 16.45 -8.94 C:128 22.65 -8.98 C:133 17.85 -8.96 C:131 21.25 -8.96 C:110 14.03 -9.08 C:98 13.87 -6.28 C:113 23.88 -11.06 C:98 26.29 -9.63 C:28 18.86 -11.35 C:25 20.26 -11.35 O 16.29 -6.14 O 11.61 -9.22 O 11.45 -6.43 O 25.05 -7.55 O 25.12 -13.15 O 27.53 -11.72 C:119 15.12 -8.31 C:151 15.12 -6.91 C:125 23.86 -9.66 C:151 25.07 -8.95 C:148 25.10 -11.75 C:143 26.30 -11.03 C:45 18.86 -9.95 C:40 20.26 -9.95 C:143 12.78 -8.45 C:149 12.78 -7.05 1 17 1 2 18 1 3 19 1 4 20 1 5 21 1 6 22 1 7 9 2 7 23 1 8 10 2 8 25 1 29 9 -1 30 10 -2 11 23 2 11 31 1 12 24 2 12 32 1 13 25 2 13 27 1 14 26 2 14 28 1 15 16 1 15 29 1 16 30 1 17 24 1 18 31 1 19 32 1 20 26 1 21 27 1 22 28 1 23 24 1 25 26 1 27 28 2 29 30 1 31 32 1', 'C26H34O6', 442.275, 'C', 'ph_56_109_5', 1124, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2996, 'Ligustroside', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[CH3:10][CH:8]=[C:9]2[C@H:5]([CH2:6][C:7](=O)O[CH2:7001][CH2:7002][c:7003]1[cH:7008][cH:7007][c:7006](O)[cH:7005][cH:7004]1)[C:4]([C:4001](=O)O[CH3:4101])=[CH:3]O[C@H:1]2O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', 'CC=C2[C@H](CC(=O)OCCc1ccc(O)cc1)C(C(=O)OC)=CO[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', '[CH3:14][CH:125]=[C:130]2[C@H:32]([CH2:41][C:173](=O)O[CH2:67][CH2:35][c:130]1[cH:131][cH:116][c:157](O)[cH:116][cH:131]1)[C:109]([C:168](=O)O[CH3:52])=[CH:155]O[C@H:95]2O[C@@H:101]3O[C@H:79]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:74]3O', '37 39 C:10 16.78 -12.54 C:4101 20.41 -4.84 O 15.57 -10.45 O 17.98 -6.25 O 20.42 -17.43 O 7.08 -11.14 O 24.06 -12.55 O 24.04 -15.35 O 21.61 -11.14 C:8 16.78 -11.14 C:3 20.43 -9.04 C:7007 9.50 -11.14 C:7005 8.29 -9.04 C:7008 10.72 -10.44 C:7004 9.51 -8.34 C:106 21.62 -16.73 C:7001 13.15 -9.05 C:7002 11.93 -8.34 C:6 16.78 -8.34 O 20.41 -6.24 O 20.43 -10.44 O 14.36 -8.35 O 19.20 -12.54 O 20.42 -14.64 C:7 15.57 -9.05 C:4001 19.20 -6.94 C:4 19.20 -8.34 C:9 17.99 -10.44 C:7006 8.29 -10.44 C:7003 10.72 -9.04 C:103 22.83 -13.24 C:104 22.83 -14.64 C:102 21.62 -12.54 C:5 17.99 -9.04 C:1 19.20 -11.14 C:105 21.62 -15.34 C:101 20.42 -13.24 1 10 1 2 20 1 3 25 2 4 26 2 5 16 1 6 29 1 31 7 -1 32 8 -2 33 9 -2 10 28 2 11 21 1 11 27 2 12 14 2 12 29 1 13 15 1 13 29 2 14 30 1 15 30 2 36 16 -1 17 18 1 17 22 1 18 30 1 19 25 1 34 19 -2 20 26 1 21 35 1 22 25 1 35 23 -1 37 23 -1 24 36 1 24 37 1 26 27 1 27 34 1 28 34 1 28 35 1 31 32 1 31 33 1 32 36 1 33 37 1', '37 39 C 16.78 -12.54 C 20.41 -4.84 O 15.57 -10.45 O 17.98 -6.25 O 20.42 -17.43 O 7.08 -11.14 O 24.06 -12.55 O 24.04 -15.35 O 21.61 -11.14 C 16.78 -11.14 C 20.43 -9.04 C 9.50 -11.14 C 8.29 -9.04 C 10.72 -10.44 C 9.51 -8.34 C 21.62 -16.73 C 13.15 -9.05 C 11.93 -8.34 C 16.78 -8.34 O 20.41 -6.24 O 20.43 -10.44 O 14.36 -8.35 O 19.20 -12.54 O 20.42 -14.64 C 15.57 -9.05 C 19.20 -6.94 C 19.20 -8.34 C 17.99 -10.44 C 8.29 -10.44 C 10.72 -9.04 C 22.83 -13.24 C 22.83 -14.64 C 21.62 -12.54 C 17.99 -9.04 C 19.20 -11.14 C 21.62 -15.34 C 20.42 -13.24 1 10 1 2 20 1 3 25 2 4 26 2 5 16 1 6 29 1 31 7 -1 32 8 -2 33 9 -2 10 28 2 11 21 1 11 27 2 12 14 2 12 29 1 13 15 1 13 29 2 14 30 1 15 30 2 36 16 -1 17 18 1 17 22 1 18 30 1 19 25 1 34 19 -2 20 26 1 21 35 1 22 25 1 35 23 -1 37 23 -1 24 36 1 24 37 1 26 27 1 27 34 1 28 34 1 28 35 1 31 32 1 31 33 1 32 36 1 33 37 1', '37 39 C:14 16.78 -12.54 C:52 20.41 -4.84 O 15.57 -10.45 O 17.98 -6.25 O 20.42 -17.43 O 7.08 -11.14 O 24.06 -12.55 O 24.04 -15.35 O 21.61 -11.14 C:125 16.78 -11.14 C:155 20.43 -9.04 C:116 9.50 -11.14 C:116 8.29 -9.04 C:131 10.72 -10.44 C:131 9.51 -8.34 C:63 21.62 -16.73 C:67 13.15 -9.05 C:35 11.93 -8.34 C:41 16.78 -8.34 O 20.41 -6.24 O 20.43 -10.44 O 14.36 -8.35 O 19.20 -12.54 O 20.42 -14.64 C:173 15.57 -9.05 C:168 19.20 -6.94 C:109 19.20 -8.34 C:130 17.99 -10.44 C:157 8.29 -10.44 C:130 10.72 -9.04 C:78 22.83 -13.24 C:71 22.83 -14.64 C:74 21.62 -12.54 C:32 17.99 -9.04 C:95 19.20 -11.14 C:79 21.62 -15.34 C:101 20.42 -13.24 1 10 1 2 20 1 3 25 2 4 26 2 5 16 1 6 29 1 31 7 -1 32 8 -2 33 9 -2 10 28 2 11 21 1 11 27 2 12 14 2 12 29 1 13 15 1 13 29 2 14 30 1 15 30 2 36 16 -1 17 18 1 17 22 1 18 30 1 19 25 1 34 19 -2 20 26 1 21 35 1 22 25 1 35 23 -1 37 23 -1 24 36 1 24 37 1 26 27 1 27 34 1 28 34 1 28 35 1 31 32 1 31 33 1 32 36 1 33 37 1', 'C25H32O12', 524.26, 'M', 'ph_56_327_2', 846, '', '', '1', 1, NULL, NULL),
(2997, 'Lucidumoside A', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[CH3:10][CH2:8][C@@H:9]2[C@H:5]([CH2:6][C:7](=O)O[CH2:7001][CH2:7002][c:7003]1[cH:7008][cH:7007][c:7006](O)[cH:7005][cH:7004]1)[C:4]([C:4001](=O)O[CH3:4101])=[CH:3]O[C@H:1]2O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', 'CC[C@@H]2[C@H](CC(=O)OCCc1ccc(O)cc1)C(C(=O)OC)=CO[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', '[CH3:14][CH2:35][C@@H:37]2[C@H:31]([CH2:37][C:174](=O)O[CH2:67][CH2:35][c:130]1[cH:131][cH:116][c:157](O)[cH:116][cH:131]1)[C:110]([C:169](=O)O[CH3:52])=[CH:154]O[C@H:98]2O[C@@H:101]3O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]3O', '37 39 C:10 16.77 -12.54 C:4101 20.37 -4.84 O 15.56 -10.45 O 17.97 -6.25 O 20.40 -17.43 O 7.07 -11.14 O 24.05 -12.55 O 24.03 -15.35 O 21.60 -11.14 C:3 20.41 -9.04 C:7007 9.49 -11.14 C:7005 8.28 -9.04 C:7008 10.71 -10.44 C:7004 9.50 -8.34 C:8 16.77 -11.14 C:106 21.61 -16.73 C:7001 13.14 -9.05 C:7002 11.92 -8.34 C:6 16.77 -8.34 O 20.39 -6.24 O 20.41 -10.44 O 14.35 -8.35 O 20.40 -14.64 O 19.19 -12.54 C:7 15.56 -9.05 C:4001 19.19 -6.94 C:4 19.19 -8.34 C:7006 8.28 -10.44 C:7003 10.71 -9.04 C:103 22.82 -13.24 C:104 22.82 -14.64 C:102 21.61 -12.54 C:105 21.61 -15.34 C:5 17.98 -9.04 C:1 19.19 -11.14 C:101 20.40 -13.24 C:9 17.98 -10.44 1 15 1 2 20 1 3 25 2 4 26 2 5 16 1 6 28 1 30 7 -1 31 8 -2 32 9 -2 10 21 1 10 27 2 11 13 2 11 28 1 12 14 1 12 28 2 13 29 1 14 29 2 37 15 -2 33 16 -1 17 18 1 17 22 1 18 29 1 19 25 1 34 19 -2 20 26 1 21 35 1 22 25 1 23 33 1 23 36 1 35 24 -1 36 24 -1 26 27 1 27 34 1 30 31 1 30 32 1 31 33 1 32 36 1 34 37 1 35 37 1', '37 39 C 16.77 -12.54 C 20.37 -4.84 O 15.56 -10.45 O 17.97 -6.25 O 20.40 -17.43 O 7.07 -11.14 O 24.05 -12.55 O 24.03 -15.35 O 21.60 -11.14 C 20.41 -9.04 C 9.49 -11.14 C 8.28 -9.04 C 10.71 -10.44 C 9.50 -8.34 C 16.77 -11.14 C 21.61 -16.73 C 13.14 -9.05 C 11.92 -8.34 C 16.77 -8.34 O 20.39 -6.24 O 20.41 -10.44 O 14.35 -8.35 O 20.40 -14.64 O 19.19 -12.54 C 15.56 -9.05 C 19.19 -6.94 C 19.19 -8.34 C 8.28 -10.44 C 10.71 -9.04 C 22.82 -13.24 C 22.82 -14.64 C 21.61 -12.54 C 21.61 -15.34 C 17.98 -9.04 C 19.19 -11.14 C 20.40 -13.24 C 17.98 -10.44 1 15 1 2 20 1 3 25 2 4 26 2 5 16 1 6 28 1 30 7 -1 31 8 -2 32 9 -2 10 21 1 10 27 2 11 13 2 11 28 1 12 14 1 12 28 2 13 29 1 14 29 2 37 15 -2 33 16 -1 17 18 1 17 22 1 18 29 1 19 25 1 34 19 -2 20 26 1 21 35 1 22 25 1 23 33 1 23 36 1 35 24 -1 36 24 -1 26 27 1 27 34 1 30 31 1 30 32 1 31 33 1 32 36 1 34 37 1 35 37 1', '37 39 C:14 16.77 -12.54 C:52 20.37 -4.84 O 15.56 -10.45 O 17.97 -6.25 O 20.40 -17.43 O 7.07 -11.14 O 24.05 -12.55 O 24.03 -15.35 O 21.60 -11.14 C:154 20.41 -9.04 C:116 9.49 -11.14 C:116 8.28 -9.04 C:131 10.71 -10.44 C:131 9.50 -8.34 C:35 16.77 -11.14 C:63 21.61 -16.73 C:67 13.14 -9.05 C:35 11.92 -8.34 C:37 16.77 -8.34 O 20.39 -6.24 O 20.41 -10.44 O 14.35 -8.35 O 20.40 -14.64 O 19.19 -12.54 C:174 15.56 -9.05 C:169 19.19 -6.94 C:110 19.19 -8.34 C:157 8.28 -10.44 C:130 10.71 -9.04 C:78 22.82 -13.24 C:72 22.82 -14.64 C:75 21.61 -12.54 C:78 21.61 -15.34 C:31 17.98 -9.04 C:98 19.19 -11.14 C:101 20.40 -13.24 C:37 17.98 -10.44 1 15 1 2 20 1 3 25 2 4 26 2 5 16 1 6 28 1 30 7 -1 31 8 -2 32 9 -2 10 21 1 10 27 2 11 13 2 11 28 1 12 14 1 12 28 2 13 29 1 14 29 2 37 15 -2 33 16 -1 17 18 1 17 22 1 18 29 1 19 25 1 34 19 -2 20 26 1 21 35 1 22 25 1 23 33 1 23 36 1 35 24 -1 36 24 -1 26 27 1 27 34 1 30 31 1 30 32 1 31 33 1 32 36 1 34 37 1 35 37 1', 'C25H34O12', 526.26, 'M', 'ph_56_327_7', 846, '', '', '1', 1, NULL, NULL),
(2998, 'Lucidumoside B', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[CH3:10][CH2:8][C@@H:9]2[C@H:5]([CH2:6][C:7](=O)O[CH2:7001][CH2:7002][c:7003]1[cH:7008][cH:7007][c:7006](O)[c:7005](O)[cH:7004]1)[C:4]([C:4001](=O)O[CH3:4101])=[CH:3]O[C@H:1]2O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', 'CC[C@@H]2[C@H](CC(=O)OCCc1ccc(O)c(O)c1)C(C(=O)OC)=CO[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', '[CH3:14][CH2:35][C@@H:38]2[C@H:31]([CH2:38][C:174](=O)O[CH2:67][CH2:36][c:131]1[cH:122][cH:116][c:145](O)[c:147](O)[cH:117]1)[C:111]([C:169](=O)O[CH3:52])=[CH:154]O[C@H:99]2O[C@@H:101]3O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]3O', '38 40 C:10 16.77 -12.53 C:4101 20.39 -4.83 O 15.56 -10.44 O 17.98 -6.24 O 20.41 -17.43 O 7.07 -11.13 O 7.06 -8.33 O 24.05 -12.54 O 24.03 -15.35 O 21.60 -11.13 C:3 20.42 -9.03 C:7007 9.49 -11.13 C:7008 10.71 -10.43 C:7004 9.50 -8.33 C:8 16.77 -11.13 C:106 21.61 -16.73 C:7001 13.14 -9.04 C:7002 11.92 -8.33 C:6 16.77 -8.33 O 20.40 -6.23 O 20.42 -10.43 O 14.35 -8.34 O 20.41 -14.63 O 19.20 -12.53 C:7 15.56 -9.04 C:4001 19.20 -6.93 C:4 19.20 -8.33 C:7006 8.28 -10.43 C:7005 8.28 -9.03 C:7003 10.71 -9.03 C:103 22.82 -13.23 C:104 22.82 -14.63 C:102 21.61 -12.53 C:105 21.61 -15.34 C:5 17.99 -9.03 C:101 20.41 -13.23 C:1 19.20 -11.13 C:9 17.99 -10.43 1 15 1 2 20 1 3 25 2 4 26 2 5 16 1 6 28 1 7 29 1 31 8 -1 32 9 -2 33 10 -2 11 21 1 11 27 2 12 13 2 12 28 1 13 30 1 14 29 1 14 30 2 38 15 -2 34 16 -1 17 18 1 17 22 1 18 30 1 19 25 1 35 19 -2 20 26 1 21 37 1 22 25 1 23 34 1 23 36 1 36 24 -1 37 24 -1 26 27 1 27 35 1 28 29 2 31 32 1 31 33 1 32 34 1 33 36 1 35 38 1 37 38 1', '38 40 C 16.77 -12.53 C 20.39 -4.83 O 15.56 -10.44 O 17.98 -6.24 O 20.41 -17.43 O 7.07 -11.13 O 7.06 -8.33 O 24.05 -12.54 O 24.03 -15.35 O 21.60 -11.13 C 20.42 -9.03 C 9.49 -11.13 C 10.71 -10.43 C 9.50 -8.33 C 16.77 -11.13 C 21.61 -16.73 C 13.14 -9.04 C 11.92 -8.33 C 16.77 -8.33 O 20.40 -6.23 O 20.42 -10.43 O 14.35 -8.34 O 20.41 -14.63 O 19.20 -12.53 C 15.56 -9.04 C 19.20 -6.93 C 19.20 -8.33 C 8.28 -10.43 C 8.28 -9.03 C 10.71 -9.03 C 22.82 -13.23 C 22.82 -14.63 C 21.61 -12.53 C 21.61 -15.34 C 17.99 -9.03 C 20.41 -13.23 C 19.20 -11.13 C 17.99 -10.43 1 15 1 2 20 1 3 25 2 4 26 2 5 16 1 6 28 1 7 29 1 31 8 -1 32 9 -2 33 10 -2 11 21 1 11 27 2 12 13 2 12 28 1 13 30 1 14 29 1 14 30 2 38 15 -2 34 16 -1 17 18 1 17 22 1 18 30 1 19 25 1 35 19 -2 20 26 1 21 37 1 22 25 1 23 34 1 23 36 1 36 24 -1 37 24 -1 26 27 1 27 35 1 28 29 2 31 32 1 31 33 1 32 34 1 33 36 1 35 38 1 37 38 1', '38 40 C:14 16.77 -12.53 C:52 20.39 -4.83 O 15.56 -10.44 O 17.98 -6.24 O 20.41 -17.43 O 7.07 -11.13 O 7.06 -8.33 O 24.05 -12.54 O 24.03 -15.35 O 21.60 -11.13 C:154 20.42 -9.03 C:116 9.49 -11.13 C:122 10.71 -10.43 C:117 9.50 -8.33 C:35 16.77 -11.13 C:63 21.61 -16.73 C:67 13.14 -9.04 C:36 11.92 -8.33 C:38 16.77 -8.33 O 20.40 -6.23 O 20.42 -10.43 O 14.35 -8.34 O 20.41 -14.63 O 19.20 -12.53 C:174 15.56 -9.04 C:169 19.20 -6.93 C:111 19.20 -8.33 C:145 8.28 -10.43 C:147 8.28 -9.03 C:131 10.71 -9.03 C:78 22.82 -13.23 C:72 22.82 -14.63 C:75 21.61 -12.53 C:78 21.61 -15.34 C:31 17.99 -9.03 C:101 20.41 -13.23 C:99 19.20 -11.13 C:38 17.99 -10.43 1 15 1 2 20 1 3 25 2 4 26 2 5 16 1 6 28 1 7 29 1 31 8 -1 32 9 -2 33 10 -2 11 21 1 11 27 2 12 13 2 12 28 1 13 30 1 14 29 1 14 30 2 38 15 -2 34 16 -1 17 18 1 17 22 1 18 30 1 19 25 1 35 19 -2 20 26 1 21 37 1 22 25 1 23 34 1 23 36 1 36 24 -1 37 24 -1 26 27 1 27 35 1 28 29 2 31 32 1 31 33 1 32 34 1 33 36 1 35 38 1 37 38 1', 'C25H34O13', 542.26, 'M', 'ph_56_327_8', 846, '', '', '1', 1, NULL, NULL),
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(3008, 'Griffonianone-B', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:5001]O[c:5]4[c:6](O)[c:7]1O[C:8003]([CH3:8103])([CH3:8004])[CH:8002]=[CH:8001][c:8]1[c:9]5o[cH:2][c:3]([c:3001]3[cH:3006][cH:3005][c:3004]2O[CH2:3103]O[c:3003]2[cH:3002]3)[c:4](=O)[c:10]45', 'COc4c(O)c1OC(C)(C)C=Cc1c5occ(c3ccc2OCOc2c3)c(=O)c45', '[CH3:63]O[c:151]4[c:137](O)[c:145]1O[C:79]([CH3:28])([CH3:28])[CH:115]=[CH:129][c:106]1[c:151]5o[cH:151][c:125]([c:126]3[cH:123][cH:108][c:148]2O[CH2:101]O[c:148]2[cH:110]3)[c:175](=O)[c:115]45', '29 33 C:5001 10.75 -11.56 C:8004 8.32 -4.56 C:8103 8.32 -5.96 O 14.38 -10.86 O 9.54 -9.46 C:3006 16.81 -10.86 C:3005 18.02 -11.56 C:2 15.60 -7.36 C:3002 18.02 -8.76 C:3103 21.39 -10.16 C:8001 11.96 -5.25 C:8002 10.74 -4.56 O 11.96 -10.86 O 20.56 -11.29 O 20.56 -9.03 O 9.53 -6.66 O 14.38 -6.66 C:3001 16.81 -9.46 C:6 10.75 -8.76 C:3004 19.23 -10.86 C:3003 19.23 -9.46 C:3 15.60 -8.76 C:7 10.75 -7.36 C:8 11.96 -6.66 C:5 11.96 -9.46 C:4 14.38 -9.46 C:9 13.17 -7.36 C:10 13.17 -8.76 C:8003 9.53 -5.26 1 13 1 2 29 1 3 29 1 4 26 2 5 19 1 6 7 1 6 18 2 7 20 2 8 17 1 8 22 2 9 18 1 9 21 2 10 14 1 10 15 1 11 12 2 11 24 1 12 29 1 13 25 1 14 20 1 15 21 1 16 23 1 16 29 1 17 27 1 18 22 1 19 23 2 19 25 1 20 21 1 22 26 1 23 24 1 24 27 2 25 28 2 26 28 1 27 28 1', '29 33 C 10.75 -11.56 C 8.32 -4.56 C 8.32 -5.96 O 14.38 -10.86 O 9.54 -9.46 C 16.81 -10.86 C 18.02 -11.56 C 15.60 -7.36 C 18.02 -8.76 C 21.39 -10.16 C 11.96 -5.25 C 10.74 -4.56 O 11.96 -10.86 O 20.56 -11.29 O 20.56 -9.03 O 9.53 -6.66 O 14.38 -6.66 C 16.81 -9.46 C 10.75 -8.76 C 19.23 -10.86 C 19.23 -9.46 C 15.60 -8.76 C 10.75 -7.36 C 11.96 -6.66 C 11.96 -9.46 C 14.38 -9.46 C 13.17 -7.36 C 13.17 -8.76 C 9.53 -5.26 1 13 1 2 29 1 3 29 1 4 26 2 5 19 1 6 7 1 6 18 2 7 20 2 8 17 1 8 22 2 9 18 1 9 21 2 10 14 1 10 15 1 11 12 2 11 24 1 12 29 1 13 25 1 14 20 1 15 21 1 16 23 1 16 29 1 17 27 1 18 22 1 19 23 2 19 25 1 20 21 1 22 26 1 23 24 1 24 27 2 25 28 2 26 28 1 27 28 1', '29 33 C:63 10.75 -11.56 C:28 8.32 -4.56 C:28 8.32 -5.96 O 14.38 -10.86 O 9.54 -9.46 C:123 16.81 -10.86 C:108 18.02 -11.56 C:151 15.60 -7.36 C:110 18.02 -8.76 C:101 21.39 -10.16 C:129 11.96 -5.25 C:115 10.74 -4.56 O 11.96 -10.86 O 20.56 -11.29 O 20.56 -9.03 O 9.53 -6.66 O 14.38 -6.66 C:126 16.81 -9.46 C:137 10.75 -8.76 C:148 19.23 -10.86 C:148 19.23 -9.46 C:125 15.60 -8.76 C:145 10.75 -7.36 C:106 11.96 -6.66 C:151 11.96 -9.46 C:175 14.38 -9.46 C:151 13.17 -7.36 C:115 13.17 -8.76 C:79 9.53 -5.26 1 13 1 2 29 1 3 29 1 4 26 2 5 19 1 6 7 1 6 18 2 7 20 2 8 17 1 8 22 2 9 18 1 9 21 2 10 14 1 10 15 1 11 12 2 11 24 1 12 29 1 13 25 1 14 20 1 15 21 1 16 23 1 16 29 1 17 27 1 18 22 1 19 23 2 19 25 1 20 21 1 22 26 1 23 24 1 24 27 2 25 28 2 26 28 1 27 28 1', 'C22H18O7', 394.231, 'C', 'ph_56_363_2', 2516, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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754.397, 'D+W', 'ph_56_399_2', 502, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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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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(3058, '', '14-Hydroxy-15-isovalery“oxy-9-oxo-melampolide', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[CH2:13]=[C:11]1[C:12](=O)O[C@@H:6]2[CH:5]=[C:4]([CH2:15]O[C:15001](=O)[CH2:15002][CH:15003]([CH3:15005])[CH3:15004])[CH2:3][CH2:2][CH:1]=[C:10]([CH2:14]O)[C:9](=O)[CH2:8][C@@H:7]12', 'C=C1C(=O)O[C@@H]2C=C(COC(=O)CC(C)C)CCC=C(CO)C(=O)C[C@@H]12', '[CH2:120]=[C:138]1[C:169](=O)O[C@@H:78]2[CH:129]=[C:138]([CH2:61]O[C:173](=O)[CH2:43][CH:26]([CH3:22])[CH3:22])[CH2:34][CH2:24][CH:137]=[C:144]([CH2:66]O)[C:203](=O)[CH2:43][C@@H:48]12', '26 27 C:13 20.26 -8.64 C:15004 9.39 -12.87 C:15005 10.62 -10.79 O 14.23 -12.87 O 17.84 -4.44 O 19.02 -11.40 O 14.22 -3.22 C:1 14.01 -5.62 C:5 15.43 -7.99 C:2 13.02 -6.60 C:3 13.02 -7.99 C:15 14.23 -10.09 C:15002 11.82 -12.87 C:8 17.85 -6.60 C:14 15.37 -3.95 O 13.02 -10.79 O 16.93 -10.06 C:15001 13.02 -12.17 C:11 18.89 -8.92 C:4 14.23 -8.69 C:9 16.97 -5.52 C:12 18.33 -10.21 C:15003 10.62 -12.17 C:6 16.65 -8.69 C:7 17.85 -7.99 C:10 15.37 -5.34 1 19 2 2 23 1 3 23 1 4 18 2 5 21 2 6 22 2 7 15 1 8 10 1 8 26 2 9 20 2 9 24 1 10 11 1 11 20 1 12 16 1 12 20 1 13 18 1 13 23 1 14 21 1 14 25 1 15 26 1 16 18 1 17 22 1 24 17 -2 19 22 1 25 19 -1 21 26 1 24 25 1', '26 27 C 20.26 -8.64 C 9.39 -12.87 C 10.62 -10.79 O 14.23 -12.87 O 17.84 -4.44 O 19.02 -11.40 O 14.22 -3.22 C 14.01 -5.62 C 15.43 -7.99 C 13.02 -6.60 C 13.02 -7.99 C 14.23 -10.09 C 11.82 -12.87 C 17.85 -6.60 C 15.37 -3.95 O 13.02 -10.79 O 16.93 -10.06 C 13.02 -12.17 C 18.89 -8.92 C 14.23 -8.69 C 16.97 -5.52 C 18.33 -10.21 C 10.62 -12.17 C 16.65 -8.69 C 17.85 -7.99 C 15.37 -5.34 1 19 2 2 23 1 3 23 1 4 18 2 5 21 2 6 22 2 7 15 1 8 10 1 8 26 2 9 20 2 9 24 1 10 11 1 11 20 1 12 16 1 12 20 1 13 18 1 13 23 1 14 21 1 14 25 1 15 26 1 16 18 1 17 22 1 24 17 -2 19 22 1 25 19 -1 21 26 1 24 25 1', '26 27 C:120 20.26 -8.64 C:22 9.39 -12.87 C:22 10.62 -10.79 O 14.23 -12.87 O 17.84 -4.44 O 19.02 -11.40 O 14.22 -3.22 C:137 14.01 -5.62 C:129 15.43 -7.99 C:24 13.02 -6.60 C:34 13.02 -7.99 C:61 14.23 -10.09 C:43 11.82 -12.87 C:43 17.85 -6.60 C:66 15.37 -3.95 O 13.02 -10.79 O 16.93 -10.06 C:173 13.02 -12.17 C:138 18.89 -8.92 C:138 14.23 -8.69 C:203 16.97 -5.52 C:169 18.33 -10.21 C:26 10.62 -12.17 C:78 16.65 -8.69 C:48 17.85 -7.99 C:144 15.37 -5.34 1 19 2 2 23 1 3 23 1 4 18 2 5 21 2 6 22 2 7 15 1 8 10 1 8 26 2 9 20 2 9 24 1 10 11 1 11 20 1 12 16 1 12 20 1 13 18 1 13 23 1 14 21 1 14 25 1 15 26 1 16 18 1 17 22 1 24 17 -2 19 22 1 25 19 -1 21 26 1 24 25 1', 'C20H26O6', 362.21, 'C+C', 'ph_56_475_7', 1948, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3059, 'Aralia-saponin V', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]13[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:401]2O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]2O)[CH2:16][CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]9([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]8([H])[C@:4]([CH3:24])([CH3:23])[CH:3](O[C@@H:101]6O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O[C@@H:301]5O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]5O)[C@H:102]6O[C@@H:201]7O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]7O)[CH2:2][CH2:1][C@@:10]89[CH3:25]', '[H][C@@]13C[C@](C)(C)CC[C@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]4(C)C3=CC[C@@]9([H])[C@@]4(C)CC[C@@]8([H])[C@](C)(C)C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]89C', '[H][C@@:42]13[CH2:46][C@:31]([CH3:24])([CH3:33])[CH2:34][CH2:33][C@:47]1([C:176](=O)O[C@@H:96]2O[C@H:79]([CH2:63]O)[C@@H:71](O)[C@H:79](O)[C@H:74]2O)[CH2:23][CH2:28][C@:42]4([CH3:26])[C:144]3=[CH:122][CH2:24][C@@:48]9([H])[C@@:40]4([CH3:17])[CH2:34][CH2:19][C@@:56]8([H])[C@:40]([CH3:17])([CH3:28])[CH:89](O[C@@H:105]6O[C@H:78]([CH2:63]O)[C@@H:70](O)[C@H:89](O[C@@H:105]5O[C@H:79]([CH2:62]O)[C@@H:73](O)[C@H:79](O)[C@H:75]5O)[C@H:79]6O[C@@H:104]7O[C@H:78]([CH2:62]O)[C@@H:72](O)[C@H:79](O)[C@H:76]7O)[CH2:27][CH2:39][C@@:37]89[CH3:16]', '80 88 H 21.07 -8.48 H 16.18 -12.72 H 17.40 -10.71 C:30 21.41 -4.25 C:29 23.23 -4.31 C:24 14.02 -13.48 C:23 15.62 -13.67 C:27 19.84 -11.01 C:26 18.62 -8.89 C:25 16.18 -8.89 O 24.73 -8.18 O 24.73 -15.26 O 6.39 -7.47 O 16.17 -14.54 O 11.34 -7.59 O 28.41 -10.31 O 2.71 -12.42 O 12.50 -18.07 O 28.41 -13.13 O 2.71 -9.59 O 14.94 -16.65 O 25.97 -8.90 O 5.16 -13.84 O 10.06 -16.65 O 7.61 -9.59 C:12 18.62 -7.47 C:406 25.96 -14.55 C:306 5.16 -8.18 C:206 14.94 -13.84 C:106 10.06 -8.18 C:2 13.73 -10.30 C:11 17.40 -8.18 C:1 14.94 -9.59 C:21 23.50 -6.06 C:15 21.07 -10.30 C:6 17.40 -12.42 C:7 18.62 -11.71 C:22 23.50 -7.47 C:16 22.30 -9.59 C:19 21.07 -6.06 O 23.50 -10.30 O 24.73 -12.43 O 6.39 -10.30 O 12.51 -13.84 O 11.28 -10.30 O 12.51 -12.42 O 7.61 -12.42 O 10.06 -13.84 C:28 23.50 -8.89 C:13 19.84 -8.18 C:403 27.18 -11.02 C:303 3.94 -11.71 C:203 12.50 -16.65 C:404 27.18 -12.43 C:304 3.94 -10.30 C:204 13.73 -15.95 C:402 25.97 -10.31 C:302 5.16 -12.42 C:202 11.27 -15.95 C:104 8.83 -10.30 C:405 25.96 -13.13 C:305 5.16 -9.59 C:205 13.73 -14.54 C:105 10.06 -9.59 C:3 13.73 -11.71 C:401 24.73 -11.02 C:301 6.39 -11.71 C:201 11.27 -14.54 C:101 11.28 -11.71 C:103 8.83 -11.71 C:102 10.06 -12.42 C:20 22.30 -5.36 C:4 14.94 -12.42 C:18 21.07 -7.47 C:14 19.84 -9.59 C:5 16.18 -11.71 C:9 17.40 -9.59 C:8 18.62 -10.30 C:10 16.18 -10.30 C:17 22.30 -8.18 74 1 -1 76 2 -2 77 3 -2 72 4 -1 72 5 -2 73 6 -1 73 7 -2 75 8 -2 78 9 -1 79 10 -1 11 49 2 12 27 1 13 28 1 14 29 1 15 30 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(3066, '', '5-Methoxy-8-geranyloxypsoralen', 'Chromans', 'Coumarins', 'Furocoumarins', '[CH3:5001]O[c:5]2[c:6]1[cH:103][cH:102]o[c:7]1[c:8](O[CH2:8002][CH:8003]=[C:8004]([CH3:8104])[CH2:8005][CH2:8006][CH:8007]=[C:8008]([CH3:8009])[CH3:8108])[c:8001]3o[c:2](=O)[cH:3][cH:4][c:4001]23', 'COc2c1ccoc1c(OCC=C(C)CCC=C(C)C)c3oc(=O)ccc23', '[CH3:61]O[c:145]2[c:115]1[cH:105][cH:145]o[c:151]1[c:127](O[CH2:70][CH:120]=[C:143]([CH3:17])[CH2:40][CH2:26][CH:124]=[C:132]([CH3:26])[CH3:18])[c:144]3o[c:161](=O)[cH:113][cH:139][c:107]23', '27 29 C:5001 16.95 -5.86 C:8108 24.27 -14.20 C:8009 25.46 -12.09 C:8104 19.40 -14.23 O 20.59 -10.76 C:8007 23.04 -12.11 C:8003 18.18 -12.14 C:102 12.37 -9.36 C:3 19.37 -8.66 C:103 13.19 -8.23 C:4 18.16 -7.96 C:8006 21.83 -12.82 C:8002 16.97 -12.85 C:8005 20.60 -12.13 O 15.74 -6.56 O 15.75 -12.16 O 13.19 -10.49 O 18.16 -10.76 C:8008 24.26 -12.80 C:8004 19.40 -12.83 C:5 15.74 -7.96 C:8 15.74 -10.76 C:2 19.37 -10.06 C:6 14.52 -8.66 C:4001 16.95 -8.66 C:7 14.52 -10.06 C:8001 16.95 -10.06 1 15 1 2 19 1 3 19 1 4 20 1 5 23 2 6 12 1 6 19 2 7 13 1 7 20 2 8 10 2 8 17 1 9 11 2 9 23 1 10 24 1 11 25 1 12 14 1 13 16 1 14 20 1 15 21 1 16 22 1 17 26 1 18 23 1 18 27 1 21 24 1 21 25 2 22 26 1 22 27 2 24 26 2 25 27 1', '27 29 C 16.95 -5.86 C 24.27 -14.20 C 25.46 -12.09 C 19.40 -14.23 O 20.59 -10.76 C 23.04 -12.11 C 18.18 -12.14 C 12.37 -9.36 C 19.37 -8.66 C 13.19 -8.23 C 18.16 -7.96 C 21.83 -12.82 C 16.97 -12.85 C 20.60 -12.13 O 15.74 -6.56 O 15.75 -12.16 O 13.19 -10.49 O 18.16 -10.76 C 24.26 -12.80 C 19.40 -12.83 C 15.74 -7.96 C 15.74 -10.76 C 19.37 -10.06 C 14.52 -8.66 C 16.95 -8.66 C 14.52 -10.06 C 16.95 -10.06 1 15 1 2 19 1 3 19 1 4 20 1 5 23 2 6 12 1 6 19 2 7 13 1 7 20 2 8 10 2 8 17 1 9 11 2 9 23 1 10 24 1 11 25 1 12 14 1 13 16 1 14 20 1 15 21 1 16 22 1 17 26 1 18 23 1 18 27 1 21 24 1 21 25 2 22 26 1 22 27 2 24 26 2 25 27 1', '27 29 C:61 16.95 -5.86 C:18 24.27 -14.20 C:26 25.46 -12.09 C:17 19.40 -14.23 O 20.59 -10.76 C:124 23.04 -12.11 C:120 18.18 -12.14 C:145 12.37 -9.36 C:113 19.37 -8.66 C:105 13.19 -8.23 C:139 18.16 -7.96 C:26 21.83 -12.82 C:70 16.97 -12.85 C:40 20.60 -12.13 O 15.74 -6.56 O 15.75 -12.16 O 13.19 -10.49 O 18.16 -10.76 C:132 24.26 -12.80 C:143 19.40 -12.83 C:145 15.74 -7.96 C:127 15.74 -10.76 C:161 19.37 -10.06 C:115 14.52 -8.66 C:107 16.95 -8.66 C:151 14.52 -10.06 C:144 16.95 -10.06 1 15 1 2 19 1 3 19 1 4 20 1 5 23 2 6 12 1 6 19 2 7 13 1 7 20 2 8 10 2 8 17 1 9 11 2 9 23 1 10 24 1 11 25 1 12 14 1 13 16 1 14 20 1 15 21 1 16 22 1 17 26 1 18 23 1 18 27 1 21 24 1 21 25 2 22 26 1 22 27 2 24 26 2 25 27 1', 'C22H24O5', 368.232, 'C', 'ph_56_611_5', 653, '', '', '1', 1, NULL, NULL),
(3067, '', 'Cnidilin', 'Chromans', 'Coumarins', 'Furocoumarins', '[CH3:8002]O[c:8]2[c:7]1o[cH:102][cH:103][c:6]1[c:5](O[CH2:5001][CH:5002]=[C:5003]([CH3:5004])[CH3:5103])[c:4001]3[cH:4][cH:3][c:2](=O)o[c:8001]23', 'COc2c1occc1c(OCC=C(C)C)c3ccc(=O)oc23', '[CH3:61]O[c:127]2[c:151]1o[cH:145][cH:105][c:115]1[c:144](O[CH2:70][CH:119]=[C:140]([CH3:18])[CH3:26])[c:108]3[cH:139][cH:113][c:161](=O)o[c:144]23', '22 24 C:8002 19.53 -15.25 C:5103 15.88 -4.76 C:5004 14.66 -6.86 O 23.15 -13.16 C:5002 17.09 -6.86 C:102 14.94 -11.76 C:3 21.93 -11.05 C:103 15.76 -10.62 C:4 20.72 -10.36 C:5001 17.09 -8.26 O 18.30 -14.56 O 18.29 -8.96 O 15.76 -12.89 O 20.72 -13.16 C:5003 15.88 -6.16 C:8 18.29 -13.16 C:5 18.29 -10.36 C:2 21.93 -12.46 C:6 17.09 -11.05 C:4001 19.51 -11.05 C:7 17.09 -12.46 C:8001 19.51 -12.46 1 11 1 2 15 1 3 15 1 4 18 2 5 10 1 5 15 2 6 8 2 6 13 1 7 9 2 7 18 1 8 19 1 9 20 1 10 12 1 11 16 1 12 17 1 13 21 1 14 18 1 14 22 1 16 21 1 16 22 2 17 19 1 17 20 2 19 21 2 20 22 1', '22 24 C 19.53 -15.25 C 15.88 -4.76 C 14.66 -6.86 O 23.15 -13.16 C 17.09 -6.86 C 14.94 -11.76 C 21.93 -11.05 C 15.76 -10.62 C 20.72 -10.36 C 17.09 -8.26 O 18.30 -14.56 O 18.29 -8.96 O 15.76 -12.89 O 20.72 -13.16 C 15.88 -6.16 C 18.29 -13.16 C 18.29 -10.36 C 21.93 -12.46 C 17.09 -11.05 C 19.51 -11.05 C 17.09 -12.46 C 19.51 -12.46 1 11 1 2 15 1 3 15 1 4 18 2 5 10 1 5 15 2 6 8 2 6 13 1 7 9 2 7 18 1 8 19 1 9 20 1 10 12 1 11 16 1 12 17 1 13 21 1 14 18 1 14 22 1 16 21 1 16 22 2 17 19 1 17 20 2 19 21 2 20 22 1', '22 24 C:61 19.53 -15.25 C:26 15.88 -4.76 C:18 14.66 -6.86 O 23.15 -13.16 C:119 17.09 -6.86 C:145 14.94 -11.76 C:113 21.93 -11.05 C:105 15.76 -10.62 C:139 20.72 -10.36 C:70 17.09 -8.26 O 18.30 -14.56 O 18.29 -8.96 O 15.76 -12.89 O 20.72 -13.16 C:140 15.88 -6.16 C:127 18.29 -13.16 C:144 18.29 -10.36 C:161 21.93 -12.46 C:115 17.09 -11.05 C:108 19.51 -11.05 C:151 17.09 -12.46 C:144 19.51 -12.46 1 11 1 2 15 1 3 15 1 4 18 2 5 10 1 5 15 2 6 8 2 6 13 1 7 9 2 7 18 1 8 19 1 9 20 1 10 12 1 11 16 1 12 17 1 13 21 1 14 18 1 14 22 1 16 21 1 16 22 2 17 19 1 17 20 2 19 21 2 20 22 1', 'C17H16O5', 300.179, 'C', 'ph_56_611_6', 653, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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