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
(2567, '', '3-beta,16 alpha,21 beta,22 alpha,28-hexahydroxy-Delta(12)-oleanane', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[C@@H:21](O)[C@H:22](O)[C@:17]1([CH2:28]O)[C@H:16](O)[CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]([CH3:23])([CH3:24])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@@](C)(C)[C@@H](O)[C@H](O)[C@]1(CO)[C@H](O)C[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:42]12[CH2:48][C@@:36]([CH3:31])([CH3:20])[C@@H:79](O)[C@H:77](O)[C@:47]1([CH2:68]O)[C@H:68](O)[CH2:34][C@:47]5([CH3:27])[C:144]2=[CH:123][CH2:24][C@:47]4([H])[C@@:38]3([CH3:16])[CH2:39][CH2:28][C@H:78](O)[C@:39]([CH3:29])([CH3:17])[C@:56]3([H])[CH2:19][CH2:33][C@:41]45[CH3:17]', '38 42 H 21.37 -9.86 H 17.69 -11.70 H 16.39 -13.92 C:30 21.80 -5.25 C:29 23.43 -5.26 C:24 14.39 -14.76 C:23 15.88 -14.81 C:25 16.39 -9.99 C:26 18.91 -9.99 C:27 20.17 -12.14 O 25.08 -10.19 O 12.78 -13.59 O 25.04 -6.45 O 25.03 -9.31 O 23.82 -11.36 C:12 18.90 -8.58 C:28 23.82 -10.16 C:11 17.66 -9.28 C:2 13.96 -11.41 C:1 15.16 -10.68 C:6 17.66 -13.55 C:7 18.90 -12.86 C:19 21.37 -7.14 C:13 20.15 -9.28 C:3 13.96 -12.86 C:21 23.84 -7.14 C:15 21.37 -11.41 C:22 23.84 -8.58 C:16 22.60 -10.68 C:20 22.60 -6.42 C:4 15.16 -13.55 C:18 21.37 -8.58 C:9 17.66 -10.68 C:5 16.39 -12.86 C:10 16.39 -11.41 C:8 18.90 -11.41 C:14 20.15 -10.68 C:17 22.60 -9.28 32 1 -1 33 2 -2 34 3 -2 30 4 -1 30 5 -2 31 6 -1 31 7 -2 35 8 -1 36 9 -1 37 10 -2 11 17 1 25 12 -1 26 13 -1 28 14 -2 29 15 -2 16 18 1 16 24 2 38 17 -1 18 33 1 19 20 1 19 25 1 20 35 1 21 22 1 21 34 1 22 36 1 23 30 1 23 32 1 24 32 1 24 37 1 25 31 1 26 28 1 26 30 1 27 29 1 27 37 1 28 38 1 29 38 1 31 34 1 32 38 1 33 35 1 33 36 1 34 35 1 36 37 1', '38 42 H 21.37 -9.86 H 17.69 -11.70 H 16.39 -13.92 C 21.80 -5.25 C 23.43 -5.26 C 14.39 -14.76 C 15.88 -14.81 C 16.39 -9.99 C 18.91 -9.99 C 20.17 -12.14 O 25.08 -10.19 O 12.78 -13.59 O 25.04 -6.45 O 25.03 -9.31 O 23.82 -11.36 C 18.90 -8.58 C 23.82 -10.16 C 17.66 -9.28 C 13.96 -11.41 C 15.16 -10.68 C 17.66 -13.55 C 18.90 -12.86 C 21.37 -7.14 C 20.15 -9.28 C 13.96 -12.86 C 23.84 -7.14 C 21.37 -11.41 C 23.84 -8.58 C 22.60 -10.68 C 22.60 -6.42 C 15.16 -13.55 C 21.37 -8.58 C 17.66 -10.68 C 16.39 -12.86 C 16.39 -11.41 C 18.90 -11.41 C 20.15 -10.68 C 22.60 -9.28 32 1 -1 33 2 -2 34 3 -2 30 4 -1 30 5 -2 31 6 -1 31 7 -2 35 8 -1 36 9 -1 37 10 -2 11 17 1 25 12 -1 26 13 -1 28 14 -2 29 15 -2 16 18 1 16 24 2 38 17 -1 18 33 1 19 20 1 19 25 1 20 35 1 21 22 1 21 34 1 22 36 1 23 30 1 23 32 1 24 32 1 24 37 1 25 31 1 26 28 1 26 30 1 27 29 1 27 37 1 28 38 1 29 38 1 31 34 1 32 38 1 33 35 1 33 36 1 34 35 1 36 37 1', '38 42 H 21.37 -9.86 H 17.69 -11.70 H 16.39 -13.92 C:20 21.80 -5.25 C:31 23.43 -5.26 C:17 14.39 -14.76 C:29 15.88 -14.81 C:16 16.39 -9.99 C:17 18.91 -9.99 C:27 20.17 -12.14 O 25.08 -10.19 O 12.78 -13.59 O 25.04 -6.45 O 25.03 -9.31 O 23.82 -11.36 C:123 18.90 -8.58 C:68 23.82 -10.16 C:24 17.66 -9.28 C:28 13.96 -11.41 C:39 15.16 -10.68 C:19 17.66 -13.55 C:33 18.90 -12.86 C:48 21.37 -7.14 C:144 20.15 -9.28 C:78 13.96 -12.86 C:79 23.84 -7.14 C:34 21.37 -11.41 C:77 23.84 -8.58 C:68 22.60 -10.68 C:36 22.60 -6.42 C:39 15.16 -13.55 C:42 21.37 -8.58 C:47 17.66 -10.68 C:56 16.39 -12.86 C:38 16.39 -11.41 C:41 18.90 -11.41 C:47 20.15 -10.68 C:47 22.60 -9.28 32 1 -1 33 2 -2 34 3 -2 30 4 -1 30 5 -2 31 6 -1 31 7 -2 35 8 -1 36 9 -1 37 10 -2 11 17 1 25 12 -1 26 13 -1 28 14 -2 29 15 -2 16 18 1 16 24 2 38 17 -1 18 33 1 19 20 1 19 25 1 20 35 1 21 22 1 21 34 1 22 36 1 23 30 1 23 32 1 24 32 1 24 37 1 25 31 1 26 28 1 26 30 1 27 29 1 27 37 1 28 38 1 29 38 1 31 34 1 32 38 1 33 35 1 33 36 1 34 35 1 36 37 1', 'C30H50O5', 490.342, 'P', 'ph_35_201_4', 493, '', '', '2', 1, NULL, NULL),
(2568, '', '17,22-seco-3-oxo-22,23-dihydroxy-Delta(12,16)-oleanonic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]1([CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22]O)[C:17]([C:28](=O)O)=[CH:16][CH2:15][C@:14]4([CH3:27])[C:13]1=[CH:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@@:4]([CH3:24])([CH2:23]O)[C@:5]2([H])[CH2:6][CH2:7][C@:8]34[CH3:26]', '[H][C@@]1(C[C@@](C)(C)CCO)C(C(=O)O)=CC[C@]4(C)C1=CC[C@]3([H])[C@@]2(C)CCC(=O)[C@@](C)(CO)[C@]2([H])CC[C@]34C', '[H][C@@:44]1([CH2:46][C@@:34]([CH3:29])([CH3:29])[CH2:46][CH2:59]O)[C:9999]([C:171](=O)O)=[CH:142][CH2:33][C@:40]4([CH3:28])[C:143]1=[CH:121][CH2:24][C@:47]3([H])[C@@:36]2([CH3:16])[CH2:38][CH2:37][C:220](=O)[C@@:48]([CH3:18])([CH2:68]O)[C@:53]2([H])[CH2:20][CH2:32][C@:40]34[CH3:17]', '38 41 H 20.78 -9.27 H 17.07 -11.14 H 15.75 -13.38 C:30 21.21 -4.62 C:29 22.85 -4.63 C:24 13.73 -14.21 C:27 19.56 -11.57 C:25 15.75 -9.40 C:26 18.29 -9.40 O 23.26 -7.07 O 12.11 -13.04 O 25.69 -6.54 O 14.52 -15.47 O 24.46 -8.72 C:16 22.01 -10.11 C:12 18.28 -7.98 C:22 24.47 -5.83 C:23 15.23 -14.26 C:11 17.04 -8.69 C:15 20.78 -10.85 C:2 13.31 -10.85 C:21 23.26 -6.54 C:6 17.04 -13.00 C:1 14.51 -10.11 C:7 18.28 -12.30 C:19 20.78 -6.54 C:28 23.26 -7.98 C:3 13.31 -12.30 C:17 22.01 -8.69 C:13 19.54 -8.69 C:20 22.01 -5.80 C:18 20.78 -7.98 C:9 17.04 -10.11 C:5 15.75 -12.30 C:4 14.51 -13.00 C:14 19.54 -10.11 C:10 15.75 -10.85 C:8 18.28 -10.85 32 1 -1 33 2 -2 34 3 -2 31 4 -1 31 5 -2 35 6 -1 36 7 -2 37 8 -1 38 9 -1 10 27 2 11 28 2 12 17 1 13 18 1 14 27 1 15 20 1 15 29 2 16 19 1 16 30 2 17 22 1 35 18 -2 19 33 1 20 36 1 21 24 1 21 28 1 22 31 1 23 25 1 23 34 1 24 37 1 25 38 1 26 31 1 26 32 1 27 29 1 28 35 1 29 32 1 30 32 1 30 36 1 33 37 1 33 38 1 34 35 1 34 37 1 36 38 1', '38 41 H 20.78 -9.27 H 17.07 -11.14 H 15.75 -13.38 C 21.21 -4.62 C 22.85 -4.63 C 13.73 -14.21 C 19.56 -11.57 C 15.75 -9.40 C 18.29 -9.40 O 23.26 -7.07 O 12.11 -13.04 O 25.69 -6.54 O 14.52 -15.47 O 24.46 -8.72 C 22.01 -10.11 C 18.28 -7.98 C 24.47 -5.83 C 15.23 -14.26 C 17.04 -8.69 C 20.78 -10.85 C 13.31 -10.85 C 23.26 -6.54 C 17.04 -13.00 C 14.51 -10.11 C 18.28 -12.30 C 20.78 -6.54 C 23.26 -7.98 C 13.31 -12.30 C 22.01 -8.69 C 19.54 -8.69 C 22.01 -5.80 C 20.78 -7.98 C 17.04 -10.11 C 15.75 -12.30 C 14.51 -13.00 C 19.54 -10.11 C 15.75 -10.85 C 18.28 -10.85 32 1 -1 33 2 -2 34 3 -2 31 4 -1 31 5 -2 35 6 -1 36 7 -2 37 8 -1 38 9 -1 10 27 2 11 28 2 12 17 1 13 18 1 14 27 1 15 20 1 15 29 2 16 19 1 16 30 2 17 22 1 35 18 -2 19 33 1 20 36 1 21 24 1 21 28 1 22 31 1 23 25 1 23 34 1 24 37 1 25 38 1 26 31 1 26 32 1 27 29 1 28 35 1 29 32 1 30 32 1 30 36 1 33 37 1 33 38 1 34 35 1 34 37 1 36 38 1', '38 41 H 20.78 -9.27 H 17.07 -11.14 H 15.75 -13.38 C:29 21.21 -4.62 C:29 22.85 -4.63 C:18 13.73 -14.21 C:28 19.56 -11.57 C:16 15.75 -9.40 C:17 18.29 -9.40 O 23.26 -7.07 O 12.11 -13.04 O 25.69 -6.54 O 14.52 -15.47 O 24.46 -8.72 C:142 22.01 -10.11 C:121 18.28 -7.98 C:59 24.47 -5.83 C:68 15.23 -14.26 C:24 17.04 -8.69 C:33 20.78 -10.85 C:37 13.31 -10.85 C:46 23.26 -6.54 C:20 17.04 -13.00 C:38 14.51 -10.11 C:32 18.28 -12.30 C:46 20.78 -6.54 C:171 23.26 -7.98 C:220 13.31 -12.30 C 22.01 -8.69 C:143 19.54 -8.69 C:34 22.01 -5.80 C:44 20.78 -7.98 C:47 17.04 -10.11 C:53 15.75 -12.30 C:48 14.51 -13.00 C:40 19.54 -10.11 C:36 15.75 -10.85 C:40 18.28 -10.85 32 1 -1 33 2 -2 34 3 -2 31 4 -1 31 5 -2 35 6 -1 36 7 -2 37 8 -1 38 9 -1 10 27 2 11 28 2 12 17 1 13 18 1 14 27 1 15 20 1 15 29 2 16 19 1 16 30 2 17 22 1 35 18 -2 19 33 1 20 36 1 21 24 1 21 28 1 22 31 1 23 25 1 23 34 1 24 37 1 25 38 1 26 31 1 26 32 1 27 29 1 28 35 1 29 32 1 30 32 1 30 36 1 33 37 1 33 38 1 34 35 1 34 37 1 36 38 1', 'C30H46O5', 486.342, 'P', 'ph_35_201_5', 493, '', '', '2', 1, NULL, NULL),
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'[H][C@@]5%10CC[C@]3(C)[C@]([H])(CC[C@]24O[C@H](O)[C@@]1(CC[C@](C)(C=O)C[C@]12[H])[C@H](O)C[C@@]34C)[C@@]5(C)CC[C@H](O[C@@H]8OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@]%10(C)C', '[H][C@@:56]5%10[CH2:18][CH2:34][C@:43]3([CH3:19])[C@:50]([H])([CH2:19][CH2:31][C@:87]24O[C@H:99](O)[C@@:43]1([CH2:28][CH2:31][C@:9999]([CH3:24])([CH:208]=O)[CH2:34][C@:49]12[H])[C@H:76](O)[CH2:37][C@@:45]34[CH3:20])[C@@:37]5([CH3:16])[CH2:39][CH2:27][C@H:89](O[C@@H:104]8O[CH2:63][C@H:75](O[C@@H:103]6O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:80](O)[C@H:78]6O[C@@H:102]7O[C@@H:70]([CH3:19])[C@H:75](O)[C@@H:73](O)[C@H:72]7O)[C@H:75](O)[C@H:81]8O[C@@H:105]9O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:77](O)[C@H:76]9O)[C@:40]%10([CH3:28])[CH3:17]', '79 88 H 19.83 -13.35 H 21.12 -11.14 H 24.75 -9.11 C:406 6.38 -4.72 C:23 19.32 -14.21 C:24 17.86 -14.16 C:29 26.76 -4.78 C:25 19.83 -9.44 C:26 22.33 -9.44 C:27 23.56 -11.58 O 25.78 -3.50 O 7.68 -15.23 O 14.97 -6.80 O 27.18 -10.83 O 3.95 -6.15 O 3.95 -8.95 O 11.35 -18.76 O 8.91 -17.34 O 11.28 -4.68 O 6.40 -10.37 O 13.80 -17.34 O 8.84 -6.11 O 11.33 -13.17 O 26.45 -6.72 C:30 25.18 -4.77 C:206 8.91 -14.52 C:306 13.75 -6.08 C:2 17.43 -10.86 C:1 18.62 -10.12 C:21 27.19 -6.64 C:6 21.09 -12.99 C:11 21.09 -8.74 C:7 22.32 -12.30 C:22 27.19 -8.05 C:12 22.32 -8.05 C:105 13.71 -10.26 C:15 24.75 -10.86 C:19 24.75 -6.64 O 15.00 -10.95 O 7.61 -6.84 O 11.35 -14.52 O 12.53 -8.20 O 11.31 -10.32 O 16.23 -13.04 O 8.86 -8.94 O 13.80 -14.52 O 23.94 -7.33 C:405 6.38 -6.13 C:16 25.94 -10.12 C:404 5.19 -6.86 C:403 5.19 -8.25 C:203 11.35 -17.34 C:204 10.13 -16.64 C:304 11.28 -6.09 C:402 6.40 -8.96 C:202 12.58 -16.64 C:303 10.06 -6.82 C:103 12.55 -12.45 C:28 25.54 -7.33 C:205 10.13 -15.23 C:305 12.53 -6.80 C:104 12.55 -11.03 C:3 17.43 -12.30 C:401 7.62 -8.24 C:201 12.58 -15.23 C:101 15.00 -12.37 C:301 11.30 -8.92 C:102 13.80 -13.11 C:302 10.06 -8.22 C:4 18.62 -12.99 C:20 25.94 -5.92 C:5 19.83 -12.30 C:9 21.09 -10.12 C:18 24.75 -8.05 C:10 19.83 -10.86 C:8 22.32 -10.86 C:14 23.54 -10.12 C:17 25.94 -8.74 C:13 23.54 -8.74 72 1 -2 73 2 -2 74 3 -1 48 4 -2 70 5 -2 70 6 -1 71 7 -2 75 8 -1 76 9 -1 77 10 -2 11 25 2 12 26 1 13 27 1 49 14 -2 50 15 -1 51 16 -2 52 17 -1 53 18 -2 54 19 -2 55 20 -2 56 21 -2 57 22 -1 58 23 -1 59 24 -2 71 25 -1 60 26 -1 61 27 -1 28 29 1 28 63 1 29 75 1 30 34 1 30 71 1 31 33 1 31 72 1 32 35 1 32 73 1 33 76 1 34 78 1 35 79 1 36 39 1 36 62 1 37 49 1 37 77 1 38 71 1 38 74 1 39 66 1 40 48 1 40 64 1 41 60 1 41 65 1 42 61 1 42 67 1 62 43 -1 67 43 -1 63 44 -1 66 44 -1 64 45 -1 69 45 -2 65 46 -1 68 46 -2 47 59 1 79 47 -1 48 50 1 49 78 1 50 51 1 51 55 1 52 53 1 52 56 1 53 60 1 54 57 1 54 61 1 55 64 1 56 65 1 57 69 1 58 62 1 58 68 1 78 59 -1 63 70 1 66 68 1 67 69 1 70 72 1 72 75 1 73 75 1 73 76 1 74 78 1 74 79 1 76 77 1 77 79 1', '79 88 H 19.83 -13.35 H 21.12 -11.14 H 24.75 -9.11 C 6.38 -4.72 C 19.32 -14.21 C 17.86 -14.16 C 26.76 -4.78 C 19.83 -9.44 C 22.33 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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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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
(2588, '', '3beta-O-[beta-D-glucopyranosyl (1-->2)-alpha-L-arabinopyranosyl] olean-12-en-27-al-28-oic acid 28-O-[beta-D-glucopyranosyl (1-->6)-beta-D-glucopyranos', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]14[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:301]3O[C@H:305]([CH2:306]O[C@@H:401]2O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]2O)[C@@H:304](O)[C@H:303](O)[C@H:302]3O)[CH2:16][CH2:15][C@:14]9([CH:27]=O)[C:13]4=[CH:12][CH2:11][C@:9]8([H])[C@@:10]7([CH3:25])[CH2:1][CH2:2][C@H:3](O[C@@H:101]5O[CH2:105][C@H:104](O)[C@H:103](O)[C@H:102]5O[C@@H:201]6O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]6O)[C@@:4]([CH3:24])([CH3:23])[C@:5]7([H])[CH2:6][CH2:7][C@:8]89[CH3:26]', '[H][C@@]14C[C@](C)(C)CC[C@]1(C(=O)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]9(C=O)C4=CC[C@]8([H])[C@@]7(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C)[C@]7([H])CC[C@]89C', '[H][C@@:42]14[CH2:44][C@:31]([CH3:24])([CH3:33])[CH2:34][CH2:32][C@:47]1([C:176](=O)O[C@@H:96]3O[C@H:78]([CH2:70]O[C@@H:105]2O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]2O)[C@@H:71](O)[C@H:79](O)[C@H:74]3O)[CH2:23][CH2:21][C@:59]9([CH:207]=O)[C:137]4=[CH:128][CH2:24][C@:50]8([H])[C@@:37]7([CH3:16])[CH2:39][CH2:26][C@H:88](O[C@@H:105]5O[CH2:65][C@H:68](O)[C@H:73](O)[C@H:81]5O[C@@H:106]6O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]6O)[C@@:39]([CH3:17])([CH3:28])[C@:56]7([H])[CH2:18][CH2:36][C@:42]89[CH3:18]', '79 87 H 19.25 -8.27 H 15.56 -10.32 H 14.28 -12.54 C:30 19.67 -3.86 C:29 21.30 -3.87 C:24 12.27 -13.37 C:23 13.76 -13.42 C:25 14.28 -8.60 C:26 16.79 -8.60 O 19.25 -11.46 O 21.70 -9.98 O 20.50 -16.28 O 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19.25 -7.21 C:9 15.53 -9.30 C:5 14.28 -11.48 C:10 14.28 -10.03 C:8 16.78 -10.03 C:14 18.02 -9.30 C:17 20.47 -7.89 73 1 -1 74 2 -2 75 3 -2 71 4 -1 71 5 -2 72 6 -1 72 7 -2 76 8 -1 77 9 -1 10 25 2 11 49 2 12 27 1 13 28 1 51 14 -1 52 15 -1 53 16 -1 54 17 -1 55 18 -2 56 19 -2 57 20 -2 58 21 -2 59 22 -2 60 23 -2 61 24 -1 78 25 -2 26 30 1 26 50 2 62 27 -1 63 28 -1 29 31 1 29 65 1 30 74 1 31 76 1 32 36 1 32 71 1 33 34 1 33 75 1 34 77 1 35 37 1 35 78 1 36 79 1 37 79 1 38 42 1 38 51 1 39 41 1 64 39 -1 40 71 1 40 73 1 66 41 -1 42 69 1 43 49 1 67 43 -1 44 62 1 44 66 1 45 63 1 45 68 1 46 64 1 46 67 1 65 47 -1 69 47 -1 68 48 -1 70 48 -2 79 49 -1 50 73 1 50 78 1 51 61 1 52 55 1 52 58 1 53 57 1 53 59 1 54 56 1 54 60 1 55 62 1 56 63 1 57 64 1 58 66 1 59 67 1 60 68 1 61 70 1 65 72 1 69 70 1 72 75 1 73 79 1 74 76 1 74 77 1 75 76 1 77 78 1', '79 87 H 19.25 -8.27 H 15.56 -10.32 H 14.28 -12.54 C 19.67 -3.86 C 21.30 -3.87 C 12.27 -13.37 C 13.76 -13.42 C 14.28 -8.60 C 16.79 -8.60 O 19.25 -11.46 O 21.70 -9.98 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C:47 19.83 -5.89 74 1 -1 76 2 -2 77 3 -2 72 4 -2 72 5 -1 73 6 -2 73 7 -1 75 8 -2 78 9 -1 79 10 -1 11 49 2 12 27 1 13 28 1 51 14 -1 52 15 -1 53 16 -1 54 17 -1 55 18 -2 56 19 -2 57 20 -2 58 21 -2 59 22 -2 60 23 -2 61 24 -2 62 25 -2 26 30 1 26 50 2 63 27 -1 64 28 -1 29 31 1 29 67 1 30 76 1 31 79 1 32 36 1 32 72 1 33 37 1 33 75 1 34 35 1 34 77 1 35 78 1 36 80 1 37 80 1 38 41 1 65 38 -1 39 42 1 66 39 -1 40 72 1 40 74 1 68 41 -1 69 42 -1 43 49 1 70 43 -1 44 63 1 44 68 1 45 64 1 45 69 1 46 65 1 46 70 1 47 66 1 47 71 1 67 48 -1 71 48 -1 80 49 -1 50 74 1 50 75 1 51 55 1 51 59 1 52 56 1 52 60 1 53 57 1 53 61 1 54 58 1 54 62 1 55 63 1 56 64 1 57 65 1 58 66 1 59 68 1 60 69 1 61 70 1 62 71 1 67 73 1 73 77 1 74 80 1 75 78 1 76 78 1 76 79 1 77 79 1', 'C54H88O23', 1104.59, 'P', 'ph_53_893_6', 2523, '', '', '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
(2595, 'Helixoside A', '3-O-beta-D-glucopyranosyl-(1-->2)-beta-D-glucopyranosyl hederagenin 28-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl ester', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]14[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:301]3O[C@H:305]([CH2:306]O[C@@H:401]2O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]2O)[C@@H:304](O)[C@H:303](O)[C@H:302]3O)[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]4=[CH:12][CH2:11][C@@:9]8([H])[C@@:8]5([CH3:26])[CH2:7][CH2:6][C@@:5]9([H])[C@:4]([CH3:24])([CH2:23]O)[C@@H:3](O[C@@H:101]6O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[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@@]14C[C@](C)(C)CC[C@]1(C(=O)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]5(C)C4=CC[C@@]8([H])[C@@]5(C)CC[C@@]9([H])[C@](C)(CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]89C', '[H][C@@:43]14[CH2:47][C@:32]([CH3:24])([CH3:33])[CH2:35][CH2:33][C@:49]1([C:178](=O)O[C@@H:96]3O[C@H:78]([CH2:70]O[C@@H:105]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O)[C@@H:71](O)[C@H:78](O)[C@H:74]3O)[CH2:24][CH2:29][C@:43]5([CH3:26])[C:145]4=[CH:124][CH2:25][C@@:49]8([H])[C@@:41]5([CH3:18])[CH2:33][CH2:19][C@@:49]9([H])[C@:44]([CH3:13])([CH2:65]O)[C@@H:84](O[C@@H:104]6O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:82]6O[C@@H:104]7O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]7O)[CH2:26][CH2:40][C@:38]89[CH3:17]', '81 89 H 15.59 -4.37 H 11.90 -6.22 H 10.61 -8.44 C:29 17.64 0.22 C:30 16.01 0.23 C:27 14.38 -6.66 C:24 8.61 -9.27 C:26 13.13 -4.50 C:25 10.61 -4.50 O 18.06 -5.88 O 28.95 0.41 O 3.47 -14.41 O 2.16 -6.90 O 11.51 -9.36 O 30.15 -4.49 O 9.54 -15.11 O 21.67 -7.97 O 30.15 -1.69 O 7.11 -16.51 O 24.10 -6.58 O 2.26 -11.10 O 27.73 -5.89 O 19.24 -6.58 O 9.54 -12.31 O 4.68 -12.39 C:12 13.12 -3.11 C:406 27.74 -0.29 C:206 4.69 -15.11 C:106 2.16 -8.30 C:23 10.10 -9.32 C:2 8.18 -5.93 C:11 11.87 -3.79 C:1 9.38 -5.20 C:21 18.05 -1.67 C:15 15.59 -5.93 C:6 11.87 -8.07 C:7 13.12 -7.38 C:22 18.05 -3.11 C:16 16.81 -5.20 C:306 24.10 -3.78 C:19 15.59 -1.67 O 25.31 -4.48 O 19.24 -3.78 O 26.52 -2.39 O 21.66 -3.78 O 5.90 -13.01 O 4.58 -8.21 O 7.00 -8.12 O 7.11 -10.92 C:28 18.04 -4.48 C:13 14.36 -3.79 C:403 28.94 -3.79 C:203 8.32 -14.41 C:303 21.67 -6.58 C:404 28.95 -2.39 C:204 7.11 -15.11 C:304 22.88 -5.88 C:104 3.39 -10.36 C:402 27.73 -4.49 C:302 20.45 -5.88 C:202 8.32 -13.01 C:103 4.68 -11.01 C:405 27.73 -1.69 C:205 5.90 -14.41 C:105 3.39 -8.96 C:305 22.88 -4.48 C:3 8.18 -7.38 C:401 26.52 -3.79 C:301 20.45 -4.48 C:201 7.11 -12.31 C:101 5.82 -8.87 C:102 5.82 -10.27 C:20 16.81 -0.94 C:18 15.59 -3.11 C:14 14.36 -5.20 C:9 11.87 -5.20 C:5 10.61 -7.38 C:4 9.38 -8.07 C:8 13.12 -5.93 C:10 10.61 -5.93 C:17 16.81 -3.79 74 1 -1 76 2 -2 77 3 -2 73 4 -2 73 5 -1 75 6 -2 78 7 -1 79 8 -1 80 9 -1 10 50 2 11 27 1 12 28 1 13 29 1 14 30 1 52 15 -2 53 16 -1 54 17 -2 55 18 -1 56 19 -2 57 20 -1 58 21 -2 59 22 -1 60 23 -1 61 24 -2 62 25 -1 26 32 1 26 51 2 63 27 -2 64 28 -1 65 29 -1 78 30 -2 31 33 1 31 67 1 32 76 1 33 80 1 34 38 1 34 73 1 35 39 1 35 75 1 36 37 1 36 77 1 37 79 1 38 81 1 39 81 1 40 42 1 66 40 -2 41 73 1 41 74 1 68 42 -2 43 50 1 69 43 -2 44 63 1 44 68 1 45 66 1 45 69 1 46 64 1 46 70 1 47 65 1 47 71 1 67 48 -1 71 48 -1 70 49 -1 72 49 -2 81 50 -1 51 74 1 51 75 1 52 55 1 52 59 1 53 56 1 53 61 1 54 57 1 54 60 1 55 63 1 56 64 1 57 66 1 58 62 1 58 65 1 59 68 1 60 69 1 61 70 1 62 72 1 67 78 1 71 72 1 74 81 1 75 79 1 76 79 1 76 80 1 77 78 1 77 80 1', '81 89 H 15.59 -4.37 H 11.90 -6.22 H 10.61 -8.44 C 17.64 0.22 C 16.01 0.23 C 14.38 -6.66 C 8.61 -9.27 C 13.13 -4.50 C 10.61 -4.50 O 18.06 -5.88 O 28.95 0.41 O 3.47 -14.41 O 2.16 -6.90 O 11.51 -9.36 O 30.15 -4.49 O 9.54 -15.11 O 21.67 -7.97 O 30.15 -1.69 O 7.11 -16.51 O 24.10 -6.58 O 2.26 -11.10 O 27.73 -5.89 O 19.24 -6.58 O 9.54 -12.31 O 4.68 -12.39 C 13.12 -3.11 C 27.74 -0.29 C 4.69 -15.11 C 2.16 -8.30 C 10.10 -9.32 C 8.18 -5.93 C 11.87 -3.79 C 9.38 -5.20 C 18.05 -1.67 C 15.59 -5.93 C 11.87 -8.07 C 13.12 -7.38 C 18.05 -3.11 C 16.81 -5.20 C 24.10 -3.78 C 15.59 -1.67 O 25.31 -4.48 O 19.24 -3.78 O 26.52 -2.39 O 21.66 -3.78 O 5.90 -13.01 O 4.58 -8.21 O 7.00 -8.12 O 7.11 -10.92 C 18.04 -4.48 C 14.36 -3.79 C 28.94 -3.79 C 8.32 -14.41 C 21.67 -6.58 C 28.95 -2.39 C 7.11 -15.11 C 22.88 -5.88 C 3.39 -10.36 C 27.73 -4.49 C 20.45 -5.88 C 8.32 -13.01 C 4.68 -11.01 C 27.73 -1.69 C 5.90 -14.41 C 3.39 -8.96 C 22.88 -4.48 C 8.18 -7.38 C 26.52 -3.79 C 20.45 -4.48 C 7.11 -12.31 C 5.82 -8.87 C 5.82 -10.27 C 16.81 -0.94 C 15.59 -3.11 C 14.36 -5.20 C 11.87 -5.20 C 10.61 -7.38 C 9.38 -8.07 C 13.12 -5.93 C 10.61 -5.93 C 16.81 -3.79 74 1 -1 76 2 -2 77 3 -2 73 4 -2 73 5 -1 75 6 -2 78 7 -1 79 8 -1 80 9 -1 10 50 2 11 27 1 12 28 1 13 29 1 14 30 1 52 15 -2 53 16 -1 54 17 -2 55 18 -1 56 19 -2 57 20 -1 58 21 -2 59 22 -1 60 23 -1 61 24 -2 62 25 -1 26 32 1 26 51 2 63 27 -2 64 28 -1 65 29 -1 78 30 -2 31 33 1 31 67 1 32 76 1 33 80 1 34 38 1 34 73 1 35 39 1 35 75 1 36 37 1 36 77 1 37 79 1 38 81 1 39 81 1 40 42 1 66 40 -2 41 73 1 41 74 1 68 42 -2 43 50 1 69 43 -2 44 63 1 44 68 1 45 66 1 45 69 1 46 64 1 46 70 1 47 65 1 47 71 1 67 48 -1 71 48 -1 70 49 -1 72 49 -2 81 50 -1 51 74 1 51 75 1 52 55 1 52 59 1 53 56 1 53 61 1 54 57 1 54 60 1 55 63 1 56 64 1 57 66 1 58 62 1 58 65 1 59 68 1 60 69 1 61 70 1 62 72 1 67 78 1 71 72 1 74 81 1 75 79 1 76 79 1 76 80 1 77 78 1 77 80 1', '81 89 H 15.59 -4.37 H 11.90 -6.22 H 10.61 -8.44 C:33 17.64 0.22 C:24 16.01 0.23 C:26 14.38 -6.66 C:13 8.61 -9.27 C:18 13.13 -4.50 C:17 10.61 -4.50 O 18.06 -5.88 O 28.95 0.41 O 3.47 -14.41 O 2.16 -6.90 O 11.51 -9.36 O 30.15 -4.49 O 9.54 -15.11 O 21.67 -7.97 O 30.15 -1.69 O 7.11 -16.51 O 24.10 -6.58 O 2.26 -11.10 O 27.73 -5.89 O 19.24 -6.58 O 9.54 -12.31 O 4.68 -12.39 C:124 13.12 -3.11 C:63 27.74 -0.29 C:63 4.69 -15.11 C:63 2.16 -8.30 C:65 10.10 -9.32 C:26 8.18 -5.93 C:25 11.87 -3.79 C:40 9.38 -5.20 C:35 18.05 -1.67 C:29 15.59 -5.93 C:19 11.87 -8.07 C:33 13.12 -7.38 C:33 18.05 -3.11 C:24 16.81 -5.20 C:70 24.10 -3.78 C:47 15.59 -1.67 O 25.31 -4.48 O 19.24 -3.78 O 26.52 -2.39 O 21.66 -3.78 O 5.90 -13.01 O 4.58 -8.21 O 7.00 -8.12 O 7.11 -10.92 C:178 18.04 -4.48 C:145 14.36 -3.79 C:78 28.94 -3.79 C:78 8.32 -14.41 C:78 21.67 -6.58 C:72 28.95 -2.39 C:72 7.11 -15.11 C:71 22.88 -5.88 C:72 3.39 -10.36 C:75 27.73 -4.49 C:74 20.45 -5.88 C:76 8.32 -13.01 C:78 4.68 -11.01 C:78 27.73 -1.69 C:79 5.90 -14.41 C:78 3.39 -8.96 C:78 22.88 -4.48 C:84 8.18 -7.38 C:105 26.52 -3.79 C:96 20.45 -4.48 C:104 7.11 -12.31 C:104 5.82 -8.87 C:82 5.82 -10.27 C:32 16.81 -0.94 C:43 15.59 -3.11 C:43 14.36 -5.20 C:49 11.87 -5.20 C:49 10.61 -7.38 C:44 9.38 -8.07 C:41 13.12 -5.93 C:38 10.61 -5.93 C:49 16.81 -3.79 74 1 -1 76 2 -2 77 3 -2 73 4 -2 73 5 -1 75 6 -2 78 7 -1 79 8 -1 80 9 -1 10 50 2 11 27 1 12 28 1 13 29 1 14 30 1 52 15 -2 53 16 -1 54 17 -2 55 18 -1 56 19 -2 57 20 -1 58 21 -2 59 22 -1 60 23 -1 61 24 -2 62 25 -1 26 32 1 26 51 2 63 27 -2 64 28 -1 65 29 -1 78 30 -2 31 33 1 31 67 1 32 76 1 33 80 1 34 38 1 34 73 1 35 39 1 35 75 1 36 37 1 36 77 1 37 79 1 38 81 1 39 81 1 40 42 1 66 40 -2 41 73 1 41 74 1 68 42 -2 43 50 1 69 43 -2 44 63 1 44 68 1 45 66 1 45 69 1 46 64 1 46 70 1 47 65 1 47 71 1 67 48 -1 71 48 -1 70 49 -1 72 49 -2 81 50 -1 51 74 1 51 75 1 52 55 1 52 59 1 53 56 1 53 61 1 54 57 1 54 60 1 55 63 1 56 64 1 57 66 1 58 62 1 58 65 1 59 68 1 60 69 1 61 70 1 62 72 1 67 78 1 71 72 1 74 81 1 75 79 1 76 79 1 76 80 1 77 78 1 77 80 1', 'C54H88O24', 1120.59, 'M', 'ph_53_905_5', 192, '', '', '1', 1, NULL, NULL),
(2596, 'Helixoside B', '3-O-beta-D-glucopyranosyl-(1-->2)-beta-D-glucopyranosyl oleanolic acid 28-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl ester', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]14[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:301]3O[C@H:305]([CH2:306]O[C@@H:401]2O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]2O)[C@@H:304](O)[C@H:303](O)[C@H:302]3O)[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]4=[CH:12][CH2:11][C@@:9]8([H])[C@@:8]5([CH3:26])[CH2:7][CH2:6][C@@:5]9([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O[C@@H:101]6O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[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@@]14C[C@](C)(C)CC[C@]1(C(=O)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]5(C)C4=CC[C@@]8([H])[C@@]5(C)CC[C@@]9([H])[C@@](C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]89C', '[H][C@@:43]14[CH2:47][C@:32]([CH3:24])([CH3:34])[CH2:35][CH2:34][C@:49]1([C:178](=O)O[C@@H:96]3O[C@H:78]([CH2:70]O[C@@H:105]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O)[C@@H:71](O)[C@H:78](O)[C@H:74]3O)[CH2:24][CH2:29][C@:43]5([CH3:26])[C:145]4=[CH:124][CH2:25][C@@:49]8([H])[C@@:41]5([CH3:18])[CH2:33][CH2:19][C@@:57]9([H])[C@@:40]([CH3:28])([CH3:17])[C@@H:92](O[C@@H:105]6O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:81]6O[C@@H:105]7O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]7O)[CH2:27][CH2:40][C@:38]89[CH3:16]', '80 88 H 15.59 -4.37 H 11.90 -6.22 H 10.61 -8.44 C:29 17.64 0.22 C:30 16.01 0.23 C:27 14.38 -6.66 C:24 8.61 -9.27 C:26 13.13 -4.50 C:25 10.61 -4.50 O 18.06 -5.88 O 28.95 0.41 O 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C:14 14.36 -5.20 C:9 11.87 -5.20 C:5 10.61 -7.38 C:4 9.38 -8.07 C:8 13.12 -5.93 C:10 10.61 -5.93 C:17 16.81 -3.79 73 1 -1 75 2 -2 76 3 -2 72 4 -2 72 5 -1 74 6 -2 77 7 -1 78 8 -1 79 9 -1 10 49 2 11 26 1 12 27 1 13 28 1 51 14 -2 52 15 -1 53 16 -2 54 17 -1 55 18 -2 56 19 -1 57 20 -2 58 21 -1 59 22 -1 60 23 -2 61 24 -1 25 31 1 25 50 2 62 26 -2 63 27 -1 64 28 -1 77 29 -2 30 32 1 30 66 1 31 75 1 32 79 1 33 37 1 33 72 1 34 38 1 34 74 1 35 36 1 35 76 1 36 78 1 37 80 1 38 80 1 39 41 1 65 39 -2 40 72 1 40 73 1 67 41 -2 42 49 1 68 42 -2 43 62 1 43 67 1 44 65 1 44 68 1 45 63 1 45 69 1 46 64 1 46 70 1 66 47 -1 70 47 -1 69 48 -1 71 48 -2 80 49 -1 50 73 1 50 74 1 51 54 1 51 58 1 52 55 1 52 60 1 53 56 1 53 59 1 54 62 1 55 63 1 56 65 1 57 61 1 57 64 1 58 67 1 59 68 1 60 69 1 61 71 1 66 77 1 70 71 1 73 80 1 74 78 1 75 78 1 75 79 1 76 77 1 76 79 1', '80 88 H 15.59 -4.37 H 11.90 -6.22 H 10.61 -8.44 C 17.64 0.22 C 16.01 0.23 C 14.38 -6.66 C 8.61 -9.27 C 13.13 -4.50 C 10.61 -4.50 O 18.06 -5.88 O 28.95 0.41 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19.24 -6.58 O 9.54 -12.31 O 4.68 -12.39 C:124 13.12 -3.11 C:63 27.74 -0.29 C:63 4.69 -15.11 C:63 2.16 -8.30 C:28 10.10 -9.32 C:27 8.18 -5.93 C:25 11.87 -3.79 C:40 9.38 -5.20 C:35 18.05 -1.67 C:29 15.59 -5.93 C:19 11.87 -8.07 C:33 13.12 -7.38 C:34 18.05 -3.11 C:24 16.81 -5.20 C:70 24.10 -3.78 C:47 15.59 -1.67 O 25.31 -4.48 O 19.24 -3.78 O 26.52 -2.39 O 21.66 -3.78 O 5.90 -13.01 O 4.58 -8.21 O 7.00 -8.12 O 7.11 -10.92 C:178 18.04 -4.48 C:145 14.36 -3.79 C:78 28.94 -3.79 C:78 8.32 -14.41 C:78 21.67 -6.58 C:72 28.95 -2.39 C:72 7.11 -15.11 C:71 22.88 -5.88 C:72 3.39 -10.36 C:75 27.73 -4.49 C:74 20.45 -5.88 C:76 8.32 -13.01 C:78 4.68 -11.01 C:78 27.73 -1.69 C:79 5.90 -14.41 C:78 3.39 -8.96 C:78 22.88 -4.48 C:92 8.18 -7.38 C:105 26.52 -3.79 C:96 20.45 -4.48 C:105 7.11 -12.31 C:105 5.82 -8.87 C:81 5.82 -10.27 C:32 16.81 -0.94 C:43 15.59 -3.11 C:43 14.36 -5.20 C:49 11.87 -5.20 C:57 10.61 -7.38 C:40 9.38 -8.07 C:41 13.12 -5.93 C:38 10.61 -5.93 C:49 16.81 -3.79 73 1 -1 75 2 -2 76 3 -2 72 4 -2 72 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'[H][C@@:41]12[CH2:47][C@:36]([CH3:20])([CH3:30])[C@@H:79](O[C:168](=O)[C:129]([CH3:17])=[CH:139][CH3:21])[C@H:78](O[C:169](=O)[C:129]([CH3:16])=[CH:138][CH3:21])[C@:48]1([CH2:63]O)[C@H:73](O)[C@H:68](O)[C@:48]7([CH3:21])[C:144]2=[CH:126][CH2:24][C@:48]6([H])[C@@:37]5([CH3:18])[CH2:37][CH2:26][C@H:86](O[C@@H:105]4O[C@H:76]([C:170](=O)O[CH3:52])[C@@H:71](O)[C@H:87](O[C@@H:105]3O[CH2:67][C@H:69](O)[C@H:73](O)[C@H:74]3O)[C@H:74]4O)[C@@:54]([CH3:12])([C:178](=O)O[CH3:52])[C@:52]5([H])[CH2:22][CH2:39][C@:42]67[CH3:16]', '76 82 H 21.10 -11.79 H 17.44 -13.66 H 16.13 -15.88 C:21004 24.56 -4.23 C:22004 28.44 -9.38 C:106001 11.13 -9.32 C:23001 17.69 -18.03 C:21102 27.10 -6.91 C:22102 27.07 -12.76 C:30 21.52 -7.21 C:29 23.15 -7.22 C:25 16.13 -11.92 C:26 18.65 -11.92 C:24 14.11 -16.72 C:27 19.89 -14.09 O 23.46 -6.39 O 26.06 -9.25 O 8.69 -10.80 O 14.91 -17.98 O 24.75 -12.57 O 2.73 -13.09 O 2.83 -15.89 O 5.24 -17.20 O 10.07 -17.03 O 7.56 -12.91 O 21.10 -14.76 O 23.55 -13.30 C:21003 25.81 -4.87 C:22003 28.44 -10.76 C:12 18.64 -10.55 C:28 23.54 -11.90 C:2 13.68 -13.35 C:11 17.41 -11.23 C:1 14.89 -12.61 C:6 17.41 -15.51 C:7 18.64 -14.82 C:205 5.14 -12.99 C:19 21.10 -9.12 O 11.12 -10.72 O 17.02 -16.80 O 6.42 -13.68 O 24.70 -8.43 O 24.75 -11.27 O 12.49 -15.55 O 11.27 -13.50 O 7.65 -15.72 C:21002 25.81 -6.27 C:22002 27.07 -11.39 C:21001 24.70 -7.03 C:22001 26.06 -10.64 C:106 9.97 -11.44 C:23 15.62 -16.77 C:13 19.87 -11.23 C:204 4.00 -13.77 C:203 4.00 -15.15 C:202 5.24 -15.80 C:102 10.07 -15.63 C:104 8.79 -13.60 C:15 21.10 -13.35 C:16 22.32 -12.61 C:3 13.68 -14.82 C:201 6.42 -15.07 C:101 11.27 -14.90 C:105 9.97 -12.82 C:103 8.79 -14.98 C:21 23.56 -9.12 C:22 23.56 -10.55 C:20 22.32 -8.39 C:18 21.10 -10.55 C:9 17.41 -12.61 C:5 16.13 -14.82 C:10 16.13 -13.35 C:8 18.64 -13.35 C:4 14.89 -15.51 C:14 19.87 -12.61 C:17 22.32 -11.23 69 1 -1 70 2 -2 71 3 -2 4 28 1 5 29 1 6 39 1 7 40 1 8 47 1 9 48 1 68 10 -1 68 11 -2 72 12 -1 73 13 -1 74 14 -1 75 15 -2 16 49 2 17 50 2 18 51 2 19 52 2 20 31 1 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-11.23 C 14.89 -12.61 C 17.41 -15.51 C 18.64 -14.82 C 5.14 -12.99 C 21.10 -9.12 O 11.12 -10.72 O 17.02 -16.80 O 6.42 -13.68 O 24.70 -8.43 O 24.75 -11.27 O 12.49 -15.55 O 11.27 -13.50 O 7.65 -15.72 C 25.81 -6.27 C 27.07 -11.39 C 24.70 -7.03 C 26.06 -10.64 C 9.97 -11.44 C 15.62 -16.77 C 19.87 -11.23 C 4.00 -13.77 C 4.00 -15.15 C 5.24 -15.80 C 10.07 -15.63 C 8.79 -13.60 C 21.10 -13.35 C 22.32 -12.61 C 13.68 -14.82 C 6.42 -15.07 C 11.27 -14.90 C 9.97 -12.82 C 8.79 -14.98 C 23.56 -9.12 C 23.56 -10.55 C 22.32 -8.39 C 21.10 -10.55 C 17.41 -12.61 C 16.13 -14.82 C 16.13 -13.35 C 18.64 -13.35 C 14.89 -15.51 C 19.87 -12.61 C 22.32 -11.23 69 1 -1 70 2 -2 71 3 -2 4 28 1 5 29 1 6 39 1 7 40 1 8 47 1 9 48 1 68 10 -1 68 11 -2 72 12 -1 73 13 -1 74 14 -1 75 15 -2 16 49 2 17 50 2 18 51 2 19 52 2 20 31 1 54 21 -1 55 22 -1 56 23 -2 57 24 -2 58 25 -2 59 26 -2 60 27 -2 28 47 2 29 48 2 30 33 1 30 53 2 76 31 -1 32 34 1 32 61 1 33 70 1 34 72 1 35 36 1 35 71 1 36 73 1 37 41 1 37 54 1 38 68 1 38 69 1 39 51 1 40 52 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24.75 -11.27 O 12.49 -15.55 O 11.27 -13.50 O 7.65 -15.72 C:129 25.81 -6.27 C:129 27.07 -11.39 C:168 24.70 -7.03 C:169 26.06 -10.64 C:170 9.97 -11.44 C:178 15.62 -16.77 C:144 19.87 -11.23 C:69 4.00 -13.77 C:73 4.00 -15.15 C:74 5.24 -15.80 C:74 10.07 -15.63 C:71 8.79 -13.60 C:68 21.10 -13.35 C:73 22.32 -12.61 C:86 13.68 -14.82 C:105 6.42 -15.07 C:105 11.27 -14.90 C:76 9.97 -12.82 C:87 8.79 -14.98 C:79 23.56 -9.12 C:78 23.56 -10.55 C:36 22.32 -8.39 C:41 21.10 -10.55 C:48 17.41 -12.61 C:52 16.13 -14.82 C:37 16.13 -13.35 C:42 18.64 -13.35 C:54 14.89 -15.51 C:48 19.87 -12.61 C:48 22.32 -11.23 69 1 -1 70 2 -2 71 3 -2 4 28 1 5 29 1 6 39 1 7 40 1 8 47 1 9 48 1 68 10 -1 68 11 -2 72 12 -1 73 13 -1 74 14 -1 75 15 -2 16 49 2 17 50 2 18 51 2 19 52 2 20 31 1 54 21 -1 55 22 -1 56 23 -2 57 24 -2 58 25 -2 59 26 -2 60 27 -2 28 47 2 29 48 2 30 33 1 30 53 2 76 31 -1 32 34 1 32 61 1 33 70 1 34 72 1 35 36 1 35 71 1 36 73 1 37 41 1 37 54 1 38 68 1 38 69 1 39 51 1 40 52 1 41 62 1 42 49 1 66 42 -1 43 50 1 67 43 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(2600, 'TR-saponin C methyl ester', '3-O-alpha-L-arabinopyranosyl (1-->3)-beta-D-glucuronopyranosyl-16 alpha-O-acetyl-21-O-angeloyl-22-O-2-methylbutanoyl-R1-bar rigenol-23-oic acid methyl', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[C@@H:21](O[C:21001](=O)[C:21002]([CH3:21102])=[CH:21003][CH3:21004])[C@H:22](O[C:22001](=O)[CH:22002]([CH3:22102])[CH2:22003][CH3:22004])[C@:17]1([CH2:28]O)[C@H:16](O[C:16001]([CH3:16002])=O)[C@H:15](O)[C@:14]7([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]6([H])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O[C@@H:101]4O[C@H:105]([C:106](=O)O[CH3:106001])[C@@H:104](O)[C@H:103](O[C@@H:201]3O[CH2:205][C@H:204](O)[C@H:203](O)[C@H:202]3O)[C@H:102]4O)[C@@:4]([CH3:24])([C:23](=O)O[CH3:23001])[C@:5]5([H])[CH2:6][CH2:7][C@:8]67[CH3:26]', 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(2601, '3-O-(E)-Coumaroyl-b-amyrin', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]6([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O[C:3001](=O)[CH:3002]=[CH:3003][c:3004]4[cH:3005][cH:3006][c:3007](O)[cH:3008][cH:3009]4)[CH2:2][CH2:1][C@@:10]56[CH3:25]', '[H][C@@]12C[C@](C)(C)CC[C@]1(C)CC[C@]3(C)C2=CC[C@@]6([H])[C@@]3(C)CC[C@@]5([H])[C@](C)(C)[C@@H](OC(=O)C=Cc4ccc(O)cc4)CC[C@@]56C', '[H][C@@:47]12[CH2:47][C@:31]([CH3:24])([CH3:33])[CH2:35][CH2:37][C@:33]1([CH3:28])[CH2:27][CH2:26][C@:40]3([CH3:26])[C:145]2=[CH:122][CH2:24][C@@:48]6([H])[C@@:42]3([CH3:17])[CH2:33][CH2:18][C@@:55]5([H])[C@:38]([CH3:17])([CH3:28])[C@@H:81](O[C:168](=O)[CH:116]=[CH:144][c:127]4[cH:130][cH:116][c:158](O)[cH:116][cH:130]4)[CH2:24][CH2:38][C@@:37]56[CH3:16]', '45 50 H 22.09 -7.28 H 17.12 -11.35 H 18.42 -9.12 C:29 24.15 -2.69 C:30 22.51 -2.68 C:23 16.61 -12.22 C:24 15.13 -12.17 C:28 23.31 -5.26 C:27 20.88 -9.56 C:26 19.64 -7.41 C:25 17.12 -7.41 O 12.23 -8.97 O 5.12 -13.41 C:3002 11.10 -11.11 C:3003 9.86 -10.45 C:12 19.63 -6.01 C:3008 6.31 -11.28 C:3006 7.54 -13.33 C:3009 7.45 -10.54 C:3005 8.72 -12.58 C:11 18.39 -6.70 C:2 14.70 -8.83 C:21 24.56 -4.57 C:22 24.56 -6.01 C:16 23.31 -8.10 C:15 22.09 -8.83 C:6 18.39 -10.98 C:1 15.90 -8.10 C:7 19.63 -10.28 C:19 22.09 -4.57 O 13.51 -11.03 C:3001 12.23 -10.37 C:13 20.86 -6.70 C:3007 6.31 -12.67 C:3004 8.72 -11.19 C:3 14.70 -10.28 C:20 23.31 -3.84 C:4 15.90 -10.98 C:18 22.09 -6.01 C:17 23.31 -6.70 C:14 20.86 -8.10 C:5 17.12 -10.28 C:9 18.39 -8.10 C:8 19.63 -8.83 C:10 17.12 -8.83 39 1 -1 42 2 -2 43 3 -2 37 4 -2 37 5 -1 38 6 -2 38 7 -1 40 8 -1 41 9 -2 44 10 -1 45 11 -1 12 32 2 13 34 1 14 15 2 14 32 1 15 35 1 16 21 1 16 33 2 17 19 1 17 34 2 18 20 2 18 34 1 19 35 2 20 35 1 21 43 1 22 28 1 22 36 1 23 24 1 23 37 1 24 40 1 25 26 1 25 40 1 26 41 1 27 29 1 27 42 1 28 45 1 29 44 1 30 37 1 30 39 1 31 32 1 36 31 -1 33 39 1 33 41 1 36 38 1 38 42 1 39 40 1 41 44 1 42 45 1 43 44 1 43 45 1', '45 50 H 22.09 -7.28 H 17.12 -11.35 H 18.42 -9.12 C 24.15 -2.69 C 22.51 -2.68 C 16.61 -12.22 C 15.13 -12.17 C 23.31 -5.26 C 20.88 -9.56 C 19.64 -7.41 C 17.12 -7.41 O 12.23 -8.97 O 5.12 -13.41 C 11.10 -11.11 C 9.86 -10.45 C 19.63 -6.01 C 6.31 -11.28 C 7.54 -13.33 C 7.45 -10.54 C 8.72 -12.58 C 18.39 -6.70 C 14.70 -8.83 C 24.56 -4.57 C 24.56 -6.01 C 23.31 -8.10 C 22.09 -8.83 C 18.39 -10.98 C 15.90 -8.10 C 19.63 -10.28 C 22.09 -4.57 O 13.51 -11.03 C 12.23 -10.37 C 20.86 -6.70 C 6.31 -12.67 C 8.72 -11.19 C 14.70 -10.28 C 23.31 -3.84 C 15.90 -10.98 C 22.09 -6.01 C 23.31 -6.70 C 20.86 -8.10 C 17.12 -10.28 C 18.39 -8.10 C 19.63 -8.83 C 17.12 -8.83 39 1 -1 42 2 -2 43 3 -2 37 4 -2 37 5 -1 38 6 -2 38 7 -1 40 8 -1 41 9 -2 44 10 -1 45 11 -1 12 32 2 13 34 1 14 15 2 14 32 1 15 35 1 16 21 1 16 33 2 17 19 1 17 34 2 18 20 2 18 34 1 19 35 2 20 35 1 21 43 1 22 28 1 22 36 1 23 24 1 23 37 1 24 40 1 25 26 1 25 40 1 26 41 1 27 29 1 27 42 1 28 45 1 29 44 1 30 37 1 30 39 1 31 32 1 36 31 -1 33 39 1 33 41 1 36 38 1 38 42 1 39 40 1 41 44 1 42 45 1 43 44 1 43 45 1', '45 50 H 22.09 -7.28 H 17.12 -11.35 H 18.42 -9.12 C:33 24.15 -2.69 C:24 22.51 -2.68 C:28 16.61 -12.22 C:17 15.13 -12.17 C:28 23.31 -5.26 C:26 20.88 -9.56 C:17 19.64 -7.41 C:16 17.12 -7.41 O 12.23 -8.97 O 5.12 -13.41 C:116 11.10 -11.11 C:144 9.86 -10.45 C:122 19.63 -6.01 C:116 6.31 -11.28 C:116 7.54 -13.33 C:130 7.45 -10.54 C:130 8.72 -12.58 C:24 18.39 -6.70 C:24 14.70 -8.83 C:35 24.56 -4.57 C:37 24.56 -6.01 C:27 23.31 -8.10 C:26 22.09 -8.83 C:18 18.39 -10.98 C:38 15.90 -8.10 C:33 19.63 -10.28 C:47 22.09 -4.57 O 13.51 -11.03 C:168 12.23 -10.37 C:145 20.86 -6.70 C:158 6.31 -12.67 C:127 8.72 -11.19 C:81 14.70 -10.28 C:31 23.31 -3.84 C:38 15.90 -10.98 C:47 22.09 -6.01 C:33 23.31 -6.70 C:40 20.86 -8.10 C:55 17.12 -10.28 C:48 18.39 -8.10 C:42 19.63 -8.83 C:37 17.12 -8.83 39 1 -1 42 2 -2 43 3 -2 37 4 -2 37 5 -1 38 6 -2 38 7 -1 40 8 -1 41 9 -2 44 10 -1 45 11 -1 12 32 2 13 34 1 14 15 2 14 32 1 15 35 1 16 21 1 16 33 2 17 19 1 17 34 2 18 20 2 18 34 1 19 35 2 20 35 1 21 43 1 22 28 1 22 36 1 23 24 1 23 37 1 24 40 1 25 26 1 25 40 1 26 41 1 27 29 1 27 42 1 28 45 1 29 44 1 30 37 1 30 39 1 31 32 1 36 31 -1 33 39 1 33 41 1 36 38 1 38 42 1 39 40 1 41 44 1 42 45 1 43 44 1 43 45 1', 'C39H56O3', 572.439, 'C', 'ph_51_543_1', 2177, '', '', '2', 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
(2614, '', '28b-Hydroxy-3-oxo-12-ursen-30-oic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH:12]=[C:13]2[C@:18]1([H])[C@@H:19]([CH3:29])[C@H:20]([C:30](=O)O)[CH2:21][CH2:22][C@:17]1([CH2:28]O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC=C2[C@]1([H])[C@@H](C)[C@H](C(=O)O)CC[C@]1(CO)CC[C@]23C)[C@@]4(C)CCC(=O)[C@]5(C)C', '[H][C@@:55]45[CH2:20][CH2:32][C@:40]3([CH3:17])[C@:47]([H])([CH2:24][CH:126]=[C:138]2[C@:53]1([H])[C@@H:34]([CH3:18])[C@H:52]([C:182](=O)O)[CH2:25][CH2:34][C@:38]1([CH2:69]O)[CH2:23][CH2:26][C@:42]23[CH3:24])[C@@:37]4([CH3:16])[CH2:40][CH2:34][C:218](=O)[C@:48]5([CH3:27])[CH3:21]', '37 41 H 12.99 -12.47 H 14.19 -10.26 H 17.88 -8.31 C:29 16.64 -4.95 C:24 10.83 -13.26 C:23 12.58 -13.24 C:27 16.64 -10.64 C:26 15.44 -8.52 C:25 12.99 -8.52 O 17.91 -2.83 O 9.31 -12.04 O 20.32 -2.83 C:12 15.44 -7.09 C:11 14.19 -7.81 C:6 14.19 -12.07 C:15 17.88 -9.95 C:16 19.12 -9.23 C:7 15.44 -11.35 C:21 20.37 -5.68 C:1 11.75 -9.23 C:30 19.11 -3.53 C:3 10.53 -11.35 C:13 16.64 -7.81 C:2 10.53 -9.95 C:19 17.88 -5.68 C:22 20.37 -7.09 C:20 19.12 -4.95 C:4 11.75 -12.07 C:5 12.99 -11.35 C:9 14.19 -9.23 C:18 17.88 -7.09 C:14 16.64 -9.23 C:17 19.12 -7.81 C:8 15.44 -9.95 C:10 12.99 -9.95 C:28 20.34 -8.51 O 20.34 -9.91 29 1 -2 30 2 -2 31 3 -1 25 4 -1 28 5 -1 28 6 -2 32 7 -2 34 8 -1 35 9 -1 10 21 2 11 22 2 12 21 1 13 14 1 13 23 2 14 30 1 15 18 1 15 29 1 16 17 1 16 32 1 17 33 1 18 34 1 19 26 1 19 27 1 20 24 1 20 35 1 27 21 -2 22 24 1 22 28 1 23 31 1 23 32 1 25 27 1 25 31 1 26 33 1 28 29 1 29 35 1 30 34 1 30 35 1 31 33 1 32 34 1 33 36 -1 36 37 1', '37 41 H 12.99 -12.47 H 14.19 -10.26 H 17.88 -8.31 C 16.64 -4.95 C 10.83 -13.26 C 12.58 -13.24 C 16.64 -10.64 C 15.44 -8.52 C 12.99 -8.52 O 17.91 -2.83 O 9.31 -12.04 O 20.32 -2.83 C 15.44 -7.09 C 14.19 -7.81 C 14.19 -12.07 C 17.88 -9.95 C 19.12 -9.23 C 15.44 -11.35 C 20.37 -5.68 C 11.75 -9.23 C 19.11 -3.53 C 10.53 -11.35 C 16.64 -7.81 C 10.53 -9.95 C 17.88 -5.68 C 20.37 -7.09 C 19.12 -4.95 C 11.75 -12.07 C 12.99 -11.35 C 14.19 -9.23 C 17.88 -7.09 C 16.64 -9.23 C 19.12 -7.81 C 15.44 -9.95 C 12.99 -9.95 C 20.34 -8.51 O 20.34 -9.91 29 1 -2 30 2 -2 31 3 -1 25 4 -1 28 5 -1 28 6 -2 32 7 -2 34 8 -1 35 9 -1 10 21 2 11 22 2 12 21 1 13 14 1 13 23 2 14 30 1 15 18 1 15 29 1 16 17 1 16 32 1 17 33 1 18 34 1 19 26 1 19 27 1 20 24 1 20 35 1 27 21 -2 22 24 1 22 28 1 23 31 1 23 32 1 25 27 1 25 31 1 26 33 1 28 29 1 29 35 1 30 34 1 30 35 1 31 33 1 32 34 1 33 36 -1 36 37 1', '37 41 H 12.99 -12.47 H 14.19 -10.26 H 17.88 -8.31 C:18 16.64 -4.95 C:21 10.83 -13.26 C:27 12.58 -13.24 C:24 16.64 -10.64 C:17 15.44 -8.52 C:16 12.99 -8.52 O 17.91 -2.83 O 9.31 -12.04 O 20.32 -2.83 C:126 15.44 -7.09 C:24 14.19 -7.81 C:20 14.19 -12.07 C:26 17.88 -9.95 C:23 19.12 -9.23 C:32 15.44 -11.35 C:25 20.37 -5.68 C:40 11.75 -9.23 C:182 19.11 -3.53 C:218 10.53 -11.35 C:138 16.64 -7.81 C:34 10.53 -9.95 C:34 17.88 -5.68 C:34 20.37 -7.09 C:52 19.12 -4.95 C:48 11.75 -12.07 C:55 12.99 -11.35 C:47 14.19 -9.23 C:53 17.88 -7.09 C:42 16.64 -9.23 C:38 19.12 -7.81 C:40 15.44 -9.95 C:37 12.99 -9.95 C:69 20.34 -8.51 O 20.34 -9.91 29 1 -2 30 2 -2 31 3 -1 25 4 -1 28 5 -1 28 6 -2 32 7 -2 34 8 -1 35 9 -1 10 21 2 11 22 2 12 21 1 13 14 1 13 23 2 14 30 1 15 18 1 15 29 1 16 17 1 16 32 1 17 33 1 18 34 1 19 26 1 19 27 1 20 24 1 20 35 1 27 21 -2 22 24 1 22 28 1 23 31 1 23 32 1 25 27 1 25 31 1 26 33 1 28 29 1 29 35 1 30 34 1 30 35 1 31 33 1 32 34 1 33 36 -1 36 37 1', 'C30H46O4', 470.342, 'C', 'ttr_57_8413_9', 547, '', '', '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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'[H][C@@:42]12[CH2:47][C@:31]([CH3:25])([CH3:33])[CH2:36][CH2:33][C@:49]1([C:180](=O)O)[C@H:75](O)[CH2:36][C@:42]3([CH3:27])[C:145]2=[CH:122][CH2:25][C@@:47]7([H])[C@@:40]3([CH3:18])[CH2:33][CH2:18][C@@:56]6([H])[C@:75]([CH3:15])(O)[C@@H:92](O[C@@H:105]4O[C@H:77]([C:172](=O)O)[C@@H:73](O)[C@H:78](O)[C@H:85]4O[C@@H:108]5O[C@H:78]([CH2:62]O)[C@H:70](O)[C@H:75](O)[C@H:74]5O)[CH2:27][CH2:38][C@@:37]67[CH3:19]', '60 66 H 21.63 -8.70 H 16.63 -12.78 H 17.94 -10.55 C:30 22.06 -4.10 C:29 23.68 -4.11 C:24 14.63 -13.59 C:27 20.42 -11.00 C:26 19.16 -8.85 C:25 16.62 -8.84 O 9.24 -7.68 O 24.11 -10.16 O 5.81 -12.70 O 11.64 -7.62 O 25.28 -7.98 O 23.49 -10.78 O 8.39 -18.22 O 5.91 -16.88 O 10.75 -16.72 O 8.10 -9.82 O 8.21 -12.61 O 16.11 -13.64 C:12 19.14 -7.43 C:206 5.81 -14.10 C:2 14.21 -10.27 C:11 17.90 -8.13 C:1 15.40 -9.53 C:21 24.09 -5.99 C:6 17.91 -12.41 C:7 19.15 -11.72 C:22 24.09 -7.42 C:15 21.63 -10.26 C:19 21.62 -5.99 O 8.24 -14.02 O 13.02 -12.45 O 11.79 -10.39 O 10.66 -13.93 C:106 10.46 -8.35 C:28 24.11 -8.76 C:13 20.40 -8.13 C:16 22.85 -9.53 C:203 8.35 -16.81 C:204 7.05 -16.14 C:202 9.48 -16.07 C:104 9.33 -10.49 C:103 9.33 -11.89 C:205 7.05 -14.74 C:3 14.21 -11.72 C:201 9.48 -14.68 C:101 11.79 -11.80 C:105 10.50 -9.74 C:102 10.60 -12.54 C:20 22.86 -5.26 C:4 15.40 -12.40 C:18 21.62 -7.43 C:14 20.39 -9.53 C:5 16.62 -11.72 C:9 17.90 -9.53 C:8 19.14 -10.27 C:10 16.62 -10.26 C:17 22.85 -8.14 54 1 -1 56 2 -2 57 3 -2 52 4 -1 52 5 -2 53 6 -1 55 7 -2 58 8 -1 59 9 -1 10 37 2 11 38 2 12 23 1 13 37 1 14 38 1 40 15 -2 41 16 -1 42 17 -1 43 18 -2 44 19 -2 45 20 -1 53 21 -2 22 25 1 22 39 2 46 23 -1 24 26 1 24 47 1 25 57 1 26 59 1 27 30 1 27 52 1 28 29 1 28 56 1 29 58 1 30 60 1 31 40 1 31 55 1 32 52 1 32 54 1 33 46 1 33 48 1 47 34 -1 49 34 -1 35 49 1 35 50 1 48 36 -1 51 36 -2 50 37 -1 60 38 -1 39 54 1 39 55 1 40 60 1 41 42 1 41 43 1 42 46 1 43 48 1 44 45 1 44 50 1 45 51 1 47 53 1 49 51 1 53 56 1 54 60 1 55 58 1 56 59 1 57 58 1 57 59 1', '60 66 H 21.63 -8.70 H 16.63 -12.78 H 17.94 -10.55 C 22.06 -4.10 C 23.68 -4.11 C 14.63 -13.59 C 20.42 -11.00 C 19.16 -8.85 C 16.62 -8.84 O 9.24 -7.68 O 24.11 -10.16 O 5.81 -12.70 O 11.64 -7.62 O 25.28 -7.98 O 23.49 -10.78 O 8.39 -18.22 O 5.91 -16.88 O 10.75 -16.72 O 8.10 -9.82 O 8.21 -12.61 O 16.11 -13.64 C 19.14 -7.43 C 5.81 -14.10 C 14.21 -10.27 C 17.90 -8.13 C 15.40 -9.53 C 24.09 -5.99 C 17.91 -12.41 C 19.15 -11.72 C 24.09 -7.42 C 21.63 -10.26 C 21.62 -5.99 O 8.24 -14.02 O 13.02 -12.45 O 11.79 -10.39 O 10.66 -13.93 C 10.46 -8.35 C 24.11 -8.76 C 20.40 -8.13 C 22.85 -9.53 C 8.35 -16.81 C 7.05 -16.14 C 9.48 -16.07 C 9.33 -10.49 C 9.33 -11.89 C 7.05 -14.74 C 14.21 -11.72 C 9.48 -14.68 C 11.79 -11.80 C 10.50 -9.74 C 10.60 -12.54 C 22.86 -5.26 C 15.40 -12.40 C 21.62 -7.43 C 20.39 -9.53 C 16.62 -11.72 C 17.90 -9.53 C 19.14 -10.27 C 16.62 -10.26 C 22.85 -8.14 54 1 -1 56 2 -2 57 3 -2 52 4 -1 52 5 -2 53 6 -1 55 7 -2 58 8 -1 59 9 -1 10 37 2 11 38 2 12 23 1 13 37 1 14 38 1 40 15 -2 41 16 -1 42 17 -1 43 18 -2 44 19 -2 45 20 -1 53 21 -2 22 25 1 22 39 2 46 23 -1 24 26 1 24 47 1 25 57 1 26 59 1 27 30 1 27 52 1 28 29 1 28 56 1 29 58 1 30 60 1 31 40 1 31 55 1 32 52 1 32 54 1 33 46 1 33 48 1 47 34 -1 49 34 -1 35 49 1 35 50 1 48 36 -1 51 36 -2 50 37 -1 60 38 -1 39 54 1 39 55 1 40 60 1 41 42 1 41 43 1 42 46 1 43 48 1 44 45 1 44 50 1 45 51 1 47 53 1 49 51 1 53 56 1 54 60 1 55 58 1 56 59 1 57 58 1 57 59 1', '60 66 H 21.63 -8.70 H 16.63 -12.78 H 17.94 -10.55 C:25 22.06 -4.10 C:33 23.68 -4.11 C:15 14.63 -13.59 C:27 20.42 -11.00 C:18 19.16 -8.85 C:19 16.62 -8.84 O 9.24 -7.68 O 24.11 -10.16 O 5.81 -12.70 O 11.64 -7.62 O 25.28 -7.98 O 23.49 -10.78 O 8.39 -18.22 O 5.91 -16.88 O 10.75 -16.72 O 8.10 -9.82 O 8.21 -12.61 O 16.11 -13.64 C:122 19.14 -7.43 C:62 5.81 -14.10 C:27 14.21 -10.27 C:25 17.90 -8.13 C:38 15.40 -9.53 C:36 24.09 -5.99 C:18 17.91 -12.41 C:33 19.15 -11.72 C:33 24.09 -7.42 C:36 21.63 -10.26 C:47 21.62 -5.99 O 8.24 -14.02 O 13.02 -12.45 O 11.79 -10.39 O 10.66 -13.93 C:172 10.46 -8.35 C:180 24.11 -8.76 C:145 20.40 -8.13 C:75 22.85 -9.53 C:75 8.35 -16.81 C:70 7.05 -16.14 C:74 9.48 -16.07 C:73 9.33 -10.49 C:78 9.33 -11.89 C:78 7.05 -14.74 C:92 14.21 -11.72 C:108 9.48 -14.68 C:105 11.79 -11.80 C:77 10.50 -9.74 C:85 10.60 -12.54 C:31 22.86 -5.26 C:75 15.40 -12.40 C:42 21.62 -7.43 C:42 20.39 -9.53 C:56 16.62 -11.72 C:47 17.90 -9.53 C:40 19.14 -10.27 C:37 16.62 -10.26 C:49 22.85 -8.14 54 1 -1 56 2 -2 57 3 -2 52 4 -1 52 5 -2 53 6 -1 55 7 -2 58 8 -1 59 9 -1 10 37 2 11 38 2 12 23 1 13 37 1 14 38 1 40 15 -2 41 16 -1 42 17 -1 43 18 -2 44 19 -2 45 20 -1 53 21 -2 22 25 1 22 39 2 46 23 -1 24 26 1 24 47 1 25 57 1 26 59 1 27 30 1 27 52 1 28 29 1 28 56 1 29 58 1 30 60 1 31 40 1 31 55 1 32 52 1 32 54 1 33 46 1 33 48 1 47 34 -1 49 34 -1 35 49 1 35 50 1 48 36 -1 51 36 -2 50 37 -1 60 38 -1 39 54 1 39 55 1 40 60 1 41 42 1 41 43 1 42 46 1 43 48 1 44 45 1 44 50 1 45 51 1 47 53 1 49 51 1 53 56 1 54 60 1 55 58 1 56 59 1 57 58 1 57 59 1', 'C41H64O16', 812.453, 'P', 'ph_48_529_2a', 1016, '', '', '1', 1, NULL, NULL),
(2627, 'Segetalic acid', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[C@H:16](O)[CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:24])(O)[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C)CC[C@]1(C(=O)O)[C@H](O)C[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@@](C)(O)[C@]3([H])CC[C@]45C', '[H][C@@:42]12[CH2:47][C@:31]([CH3:25])([CH3:33])[CH2:36][CH2:33][C@:49]1([C:180](=O)O)[C@H:75](O)[CH2:36][C@:42]5([CH3:27])[C:145]2=[CH:122][CH2:24][C@:47]4([H])[C@@:38]3([CH3:18])[CH2:39][CH2:29][C@H:80](O)[C@@:75]([CH3:15])(O)[C@:57]3([H])[CH2:18][CH2:33][C@:40]45[CH3:18]', '37 41 H 18.02 -10.99 H 14.34 -12.84 H 13.03 -15.07 C:30 18.45 -6.39 C:29 20.06 -6.40 C:24 11.03 -15.87 C:27 16.82 -13.29 C:25 13.02 -11.13 C:26 15.56 -11.14 O 20.49 -12.45 O 21.66 -10.27 O 9.42 -14.74 O 19.87 -13.07 O 12.51 -15.92 C:12 15.54 -9.72 C:2 10.61 -12.56 C:11 14.30 -10.42 C:1 11.80 -11.82 C:21 20.47 -8.28 C:6 14.31 -14.70 C:7 15.54 -14.01 C:22 20.47 -9.71 C:15 18.02 -12.55 C:19 18.01 -8.28 C:28 20.49 -11.05 C:13 16.80 -10.42 C:3 10.61 -14.01 C:16 19.23 -11.82 C:20 19.24 -7.55 C:4 11.80 -14.69 C:18 18.01 -9.72 C:9 14.30 -11.82 C:5 13.02 -14.01 C:14 16.79 -11.82 C:10 13.02 -12.55 C:8 15.54 -12.56 C:17 19.23 -10.43 31 1 -1 32 2 -2 33 3 -2 29 4 -1 29 5 -2 30 6 -1 34 7 -2 35 8 -1 36 9 -1 10 25 2 11 25 1 27 12 -1 28 13 -2 30 14 -2 15 17 1 15 26 2 16 18 1 16 27 1 17 32 1 18 35 1 19 22 1 19 29 1 20 21 1 20 33 1 21 36 1 22 37 1 23 28 1 23 34 1 24 29 1 24 31 1 37 25 -1 26 31 1 26 34 1 27 30 1 28 37 1 30 33 1 31 37 1 32 35 1 32 36 1 33 35 1 34 36 1', '37 41 H 18.02 -10.99 H 14.34 -12.84 H 13.03 -15.07 C 18.45 -6.39 C 20.06 -6.40 C 11.03 -15.87 C 16.82 -13.29 C 13.02 -11.13 C 15.56 -11.14 O 20.49 -12.45 O 21.66 -10.27 O 9.42 -14.74 O 19.87 -13.07 O 12.51 -15.92 C 15.54 -9.72 C 10.61 -12.56 C 14.30 -10.42 C 11.80 -11.82 C 20.47 -8.28 C 14.31 -14.70 C 15.54 -14.01 C 20.47 -9.71 C 18.02 -12.55 C 18.01 -8.28 C 20.49 -11.05 C 16.80 -10.42 C 10.61 -14.01 C 19.23 -11.82 C 19.24 -7.55 C 11.80 -14.69 C 18.01 -9.72 C 14.30 -11.82 C 13.02 -14.01 C 16.79 -11.82 C 13.02 -12.55 C 15.54 -12.56 C 19.23 -10.43 31 1 -1 32 2 -2 33 3 -2 29 4 -1 29 5 -2 30 6 -1 34 7 -2 35 8 -1 36 9 -1 10 25 2 11 25 1 27 12 -1 28 13 -2 30 14 -2 15 17 1 15 26 2 16 18 1 16 27 1 17 32 1 18 35 1 19 22 1 19 29 1 20 21 1 20 33 1 21 36 1 22 37 1 23 28 1 23 34 1 24 29 1 24 31 1 37 25 -1 26 31 1 26 34 1 27 30 1 28 37 1 30 33 1 31 37 1 32 35 1 32 36 1 33 35 1 34 36 1', '37 41 H 18.02 -10.99 H 14.34 -12.84 H 13.03 -15.07 C:25 18.45 -6.39 C:33 20.06 -6.40 C:15 11.03 -15.87 C:27 16.82 -13.29 C:18 13.02 -11.13 C:18 15.56 -11.14 O 20.49 -12.45 O 21.66 -10.27 O 9.42 -14.74 O 19.87 -13.07 O 12.51 -15.92 C:122 15.54 -9.72 C:29 10.61 -12.56 C:24 14.30 -10.42 C:39 11.80 -11.82 C:36 20.47 -8.28 C:18 14.31 -14.70 C:33 15.54 -14.01 C:33 20.47 -9.71 C:36 18.02 -12.55 C:47 18.01 -8.28 C:180 20.49 -11.05 C:145 16.80 -10.42 C:80 10.61 -14.01 C:75 19.23 -11.82 C:31 19.24 -7.55 C:75 11.80 -14.69 C:42 18.01 -9.72 C:47 14.30 -11.82 C:57 13.02 -14.01 C:42 16.79 -11.82 C:38 13.02 -12.55 C:40 15.54 -12.56 C:49 19.23 -10.43 31 1 -1 32 2 -2 33 3 -2 29 4 -1 29 5 -2 30 6 -1 34 7 -2 35 8 -1 36 9 -1 10 25 2 11 25 1 27 12 -1 28 13 -2 30 14 -2 15 17 1 15 26 2 16 18 1 16 27 1 17 32 1 18 35 1 19 22 1 19 29 1 20 21 1 20 33 1 21 36 1 22 37 1 23 28 1 23 34 1 24 29 1 24 31 1 37 25 -1 26 31 1 26 34 1 27 30 1 28 37 1 30 33 1 31 37 1 32 35 1 32 36 1 33 35 1 34 36 1', 'C29H46O5', 474.331, 'P', 'ph_48_529_6', 1016, '', '', '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
(2636, 'Spinoside C2', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]15[CH2:19][C@@:20]([CH3:29])([CH2:30]O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:101]4O[C@H:105]([CH2:106]O[C@@H:201]3O[C@H:205]([CH2:206]O)[C@@H:204](O[C@@H:301]2O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]2O)[C@H:203](O)[C@H:202]3O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O)[CH2:16][CH2:15][C@:14]6([CH3:27])[C:13]5=[CH:12][CH2:11][C@@:9]7([H])[C@@:8]6([CH3:26])[CH2:7][CH2:6][C@@:5]8([H])[C@:4]([CH3:24])([CH:23]=O)[C@H:3](O)[CH2:2][CH2:1][C@:10]78[CH3:25]', '[H][C@@]15C[C@@](C)(CO)CC[C@]1(C(=O)O[C@@H]4O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]6(C)C5=CC[C@@]7([H])[C@@]6(C)CC[C@@]8([H])[C@](C)(C=O)[C@H](O)CC[C@]78C', '[H][C@@:41]15[CH2:42][C@@:36]([CH3:28])([CH2:65]O)[CH2:29][CH2:32][C@:47]1([C:177](=O)O[C@@H:96]4O[C@H:78]([CH2:69]O[C@@H:105]3O[C@H:77]([CH2:61]O)[C@@H:78](O[C@@H:103]2O[C@@H:70]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:73]2O)[C@H:77](O)[C@H:75]3O)[C@@H:71](O)[C@H:79](O)[C@H:74]4O)[CH2:24][CH2:28][C@:42]6([CH3:26])[C:144]5=[CH:123][CH2:24][C@@:48]7([H])[C@@:41]6([CH3:18])[CH2:33][CH2:21][C@@:44]8([H])[C@:52]([CH3:15])([CH:209]=O)[C@H:73](O)[CH2:26][CH2:33][C@:37]78[CH3:16]', '70 77 H 18.92 -5.94 H 13.94 -10.01 H 15.25 -7.78 C:306 19.10 -15.82 C:23 13.44 -10.89 C:24 11.95 -10.84 C:30 19.35 -1.33 C:27 17.71 -8.22 C:26 16.47 -6.07 C:25 13.94 -6.07 O 21.37 -7.41 O 20.28 -13.71 O 10.34 -9.68 O 19.14 -18.62 O 21.59 -19.99 O 27.44 -5.22 O 27.48 -8.01 O 25.00 -3.86 O 23.99 -18.55 O 26.32 -11.53 O 26.36 -14.32 C:12 16.46 -4.67 C:206 21.52 -14.39 C:29 20.98 -1.34 C:2 11.52 -7.50 C:11 15.22 -5.36 C:1 12.72 -6.77 C:21 21.39 -3.23 C:15 18.92 -7.50 C:6 15.22 -9.64 C:7 16.46 -8.94 C:22 21.39 -4.67 C:16 20.15 -6.77 C:106 25.08 -9.45 C:19 18.92 -3.23 O 23.87 -10.16 O 22.60 -5.29 O 21.54 -15.79 O 22.70 -12.28 O 23.83 -7.37 O 23.95 -15.75 C:28 21.39 -6.01 C:13 17.69 -5.36 C:305 20.32 -16.50 C:3 11.52 -8.94 C:304 20.34 -17.90 C:303 21.57 -18.59 C:103 26.24 -5.94 C:104 26.26 -7.34 C:102 25.02 -5.26 C:302 22.78 -17.87 C:202 25.13 -12.25 C:203 25.13 -13.65 C:205 22.72 -13.68 C:105 25.06 -8.05 C:201 23.89 -11.56 C:101 23.81 -5.97 C:301 22.78 -16.47 C:204 23.93 -14.35 C:4 12.72 -9.64 C:20 20.15 -2.50 C:18 18.92 -4.67 C:14 17.69 -6.77 C:5 13.94 -8.94 C:9 15.22 -6.77 C:8 16.46 -7.50 C:10 13.94 -7.50 C:17 20.15 -5.36 O 19.95 -0.08 O 12.74 -12.10 62 1 -1 64 2 -2 65 3 -2 44 4 -2 60 5 -2 60 6 -1 61 7 -1 63 8 -2 66 9 -1 67 10 -1 11 42 2 12 23 1 45 13 -2 46 14 -1 47 15 -2 48 16 -1 49 17 -2 50 18 -2 51 19 -2 52 20 -2 53 21 -1 22 26 1 22 43 2 54 23 -1 61 24 -2 25 27 1 25 45 1 26 65 1 27 67 1 28 32 1 28 61 1 29 33 1 29 63 1 30 31 1 30 64 1 31 66 1 32 68 1 33 68 1 34 36 1 55 34 -1 35 61 1 35 62 1 56 36 -1 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C 22.78 -17.87 C 25.13 -12.25 C 25.13 -13.65 C 22.72 -13.68 C 25.06 -8.05 C 23.89 -11.56 C 23.81 -5.97 C 22.78 -16.47 C 23.93 -14.35 C 12.72 -9.64 C 20.15 -2.50 C 18.92 -4.67 C 17.69 -6.77 C 13.94 -8.94 C 15.22 -6.77 C 16.46 -7.50 C 13.94 -7.50 C 20.15 -5.36 O 19.95 -0.08 O 12.74 -12.10 62 1 -1 64 2 -2 65 3 -2 44 4 -2 60 5 -2 60 6 -1 61 7 -1 63 8 -2 66 9 -1 67 10 -1 11 42 2 12 23 1 45 13 -2 46 14 -1 47 15 -2 48 16 -1 49 17 -2 50 18 -2 51 19 -2 52 20 -2 53 21 -1 22 26 1 22 43 2 54 23 -1 61 24 -2 25 27 1 25 45 1 26 65 1 27 67 1 28 32 1 28 61 1 29 33 1 29 63 1 30 31 1 30 64 1 31 66 1 32 68 1 33 68 1 34 36 1 55 34 -1 35 61 1 35 62 1 56 36 -1 37 42 1 57 37 -1 38 44 1 38 58 1 39 54 1 39 56 1 40 55 1 40 57 1 58 41 -1 59 41 -2 68 42 -1 43 62 1 43 63 1 44 46 1 45 60 1 46 47 1 47 51 1 48 49 1 48 50 1 49 55 1 50 57 1 51 58 1 52 53 1 52 56 1 53 59 1 54 59 1 60 64 1 62 68 1 63 66 1 64 67 1 65 66 1 65 67 1 7 69 1 5 70 2', '70 77 H 18.92 -5.94 H 13.94 -10.01 H 15.25 -7.78 C:19 19.10 -15.82 C:209 13.44 -10.89 C:15 11.95 -10.84 C:65 19.35 -1.33 C:26 17.71 -8.22 C:18 16.47 -6.07 C:16 13.94 -6.07 O 21.37 -7.41 O 20.28 -13.71 O 10.34 -9.68 O 19.14 -18.62 O 21.59 -19.99 O 27.44 -5.22 O 27.48 -8.01 O 25.00 -3.86 O 23.99 -18.55 O 26.32 -11.53 O 26.36 -14.32 C:123 16.46 -4.67 C:61 21.52 -14.39 C:28 20.98 -1.34 C:26 11.52 -7.50 C:24 15.22 -5.36 C:33 12.72 -6.77 C:29 21.39 -3.23 C:28 18.92 -7.50 C:21 15.22 -9.64 C:33 16.46 -8.94 C:32 21.39 -4.67 C:24 20.15 -6.77 C:69 25.08 -9.45 C:42 18.92 -3.23 O 23.87 -10.16 O 22.60 -5.29 O 21.54 -15.79 O 22.70 -12.28 O 23.83 -7.37 O 23.95 -15.75 C:177 21.39 -6.01 C:144 17.69 -5.36 C:70 20.32 -16.50 C:73 11.52 -8.94 C:74 20.34 -17.90 C:73 21.57 -18.59 C:79 26.24 -5.94 C:71 26.26 -7.34 C:74 25.02 -5.26 C:73 22.78 -17.87 C:75 25.13 -12.25 C:77 25.13 -13.65 C:77 22.72 -13.68 C:78 25.06 -8.05 C:105 23.89 -11.56 C:96 23.81 -5.97 C:103 22.78 -16.47 C:78 23.93 -14.35 C:52 12.72 -9.64 C:36 20.15 -2.50 C:41 18.92 -4.67 C:42 17.69 -6.77 C:44 13.94 -8.94 C:48 15.22 -6.77 C:41 16.46 -7.50 C:37 13.94 -7.50 C:47 20.15 -5.36 O 19.95 -0.08 O 12.74 -12.10 62 1 -1 64 2 -2 65 3 -2 44 4 -2 60 5 -2 60 6 -1 61 7 -1 63 8 -2 66 9 -1 67 10 -1 11 42 2 12 23 1 45 13 -2 46 14 -1 47 15 -2 48 16 -1 49 17 -2 50 18 -2 51 19 -2 52 20 -2 53 21 -1 22 26 1 22 43 2 54 23 -1 61 24 -2 25 27 1 25 45 1 26 65 1 27 67 1 28 32 1 28 61 1 29 33 1 29 63 1 30 31 1 30 64 1 31 66 1 32 68 1 33 68 1 34 36 1 55 34 -1 35 61 1 35 62 1 56 36 -1 37 42 1 57 37 -1 38 44 1 38 58 1 39 54 1 39 56 1 40 55 1 40 57 1 58 41 -1 59 41 -2 68 42 -1 43 62 1 43 63 1 44 46 1 45 60 1 46 47 1 47 51 1 48 49 1 48 50 1 49 55 1 50 57 1 51 58 1 52 53 1 52 56 1 53 59 1 54 59 1 60 64 1 62 68 1 63 66 1 64 67 1 65 66 1 65 67 1 7 69 1 5 70 2', 'C48H76O19', 956.526, 'P', 'ph_46_1255_2', 1535, '', '', '1', 1, NULL, NULL),
(2637, 'Spinoside C3', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]15[CH2:19][C@:20]([CH3:29])(O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:101]4O[C@H:105]([CH2:106]O[C@@H:201]3O[C@H:205]([CH2:206]O)[C@@H:204](O[C@@H:301]2O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]2O)[C@H:203](O)[C@H:202]3O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O)[CH2:16][CH2:15][C@:14]6([CH3:27])[C:13]5=[CH:12][CH2:11][C@@:9]8([H])[C@@:8]6([CH3:26])[CH2:7][CH2:6][C@@:5]7([H])[C@:4]([CH3:24])([CH3:23])[C@H:3](O)[CH2:2][CH2:1][C@@:10]78[CH3:25]', '[H][C@@]15C[C@](C)(O)CC[C@]1(C(=O)O[C@@H]4O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]6(C)C5=CC[C@@]8([H])[C@@]6(C)CC[C@@]7([H])[C@](C)(C)[C@H](O)CC[C@@]78C', '[H][C@@:44]15[CH2:48][C@:70]([CH3:26])(O)[CH2:36][CH2:34][C@:47]1([C:176](=O)O[C@@H:96]4O[C@H:78]([CH2:69]O[C@@H:105]3O[C@H:77]([CH2:61]O)[C@@H:78](O[C@@H:103]2O[C@@H:70]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:73]2O)[C@H:77](O)[C@H:75]3O)[C@@H:71](O)[C@H:79](O)[C@H:74]4O)[CH2:24][CH2:28][C@:42]6([CH3:26])[C:144]5=[CH:123][CH2:24][C@@:48]8([H])[C@@:40]6([CH3:18])[CH2:33][CH2:19][C@@:49]7([H])[C@:38]([CH3:23])([CH3:29])[C@H:75](O)[CH2:26][CH2:34][C@@:38]78[CH3:16]', '68 75 H 18.97 -5.31 H 13.99 -9.39 H 15.29 -7.16 C:306 19.15 -15.20 C:29 21.02 -0.72 C:23 13.49 -10.27 C:24 12.00 -10.22 C:27 17.76 -7.60 C:26 16.51 -5.44 C:25 13.99 -5.44 O 21.45 -6.78 O 20.33 -13.08 O 10.38 -9.07 O 19.19 -17.99 O 21.63 -19.36 O 27.48 -4.59 O 27.52 -7.39 O 25.05 -3.24 O 24.04 -17.92 O 26.37 -10.90 O 26.41 -13.70 O 19.40 -0.71 C:12 16.50 -4.05 C:206 21.56 -13.77 C:2 11.57 -6.87 C:11 15.26 -4.73 C:1 12.77 -6.14 C:21 21.43 -2.61 C:15 18.97 -6.87 C:6 15.26 -9.02 C:7 16.50 -8.32 C:22 21.43 -4.05 C:16 20.20 -6.14 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(2642, 'Spinogenin C2', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH2:30]O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]([CH3:24])([CH:23]=O)[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@@](C)(CO)CC[C@]1(C(=O)O)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@]45C', '[H][C@@:42]12[CH2:42][C@@:36]([CH3:28])([CH2:66]O)[CH2:30][CH2:33][C@:47]1([C:180](=O)O)[CH2:24][CH2:28][C@:42]5([CH3:26])[C:145]2=[CH:123][CH2:24][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:33][CH2:27][C@@H:73](O)[C@@:52]([CH3:15])([CH:209]=O)[C@:44]3([H])[CH2:21][CH2:33][C@:40]45[CH3:18]', '38 42 H 21.37 -9.85 H 16.40 -13.93 H 17.69 -11.70 C:29 23.42 -5.26 C:24 14.42 -14.76 C:27 20.16 -12.14 C:25 16.40 -9.98 C:26 18.91 -9.98 O 23.85 -11.32 O 22.40 -3.99 O 25.04 -9.20 O 12.80 -13.60 C:23 15.90 -14.81 C:12 18.90 -8.59 C:30 21.80 -5.25 C:2 13.99 -11.41 C:11 17.66 -9.27 C:21 23.83 -7.15 C:1 15.19 -10.68 C:6 17.66 -13.56 C:15 21.37 -11.41 C:7 18.90 -12.86 C:22 23.83 -8.59 C:16 22.60 -10.68 C:19 21.37 -7.15 C:28 23.83 -9.92 C:13 20.14 -9.27 C:3 13.99 -12.86 C:20 22.60 -6.42 C:18 21.37 -8.59 C:5 16.40 -12.86 C:9 17.66 -10.68 C:4 15.19 -13.56 C:14 20.14 -10.68 C:10 16.40 -11.41 C:8 18.90 -11.41 C:17 22.60 -9.27 O 15.21 -16.02 30 1 -1 31 2 -2 32 3 -2 29 4 -2 33 5 -1 34 6 -2 35 7 -1 36 8 -1 9 26 2 10 15 1 11 26 1 28 12 -2 33 13 -2 14 17 1 14 27 2 29 15 -1 16 19 1 16 28 1 17 32 1 18 23 1 18 29 1 19 35 1 20 22 1 20 31 1 21 24 1 21 34 1 22 36 1 23 37 1 24 37 1 25 29 1 25 30 1 37 26 -1 27 30 1 27 34 1 28 33 1 30 37 1 31 33 1 31 35 1 32 35 1 32 36 1 34 36 1 13 38 2', '38 42 H 21.37 -9.85 H 16.40 -13.93 H 17.69 -11.70 C 23.42 -5.26 C 14.42 -14.76 C 20.16 -12.14 C 16.40 -9.98 C 18.91 -9.98 O 23.85 -11.32 O 22.40 -3.99 O 25.04 -9.20 O 12.80 -13.60 C 15.90 -14.81 C 18.90 -8.59 C 21.80 -5.25 C 13.99 -11.41 C 17.66 -9.27 C 23.83 -7.15 C 15.19 -10.68 C 17.66 -13.56 C 21.37 -11.41 C 18.90 -12.86 C 23.83 -8.59 C 22.60 -10.68 C 21.37 -7.15 C 23.83 -9.92 C 20.14 -9.27 C 13.99 -12.86 C 22.60 -6.42 C 21.37 -8.59 C 16.40 -12.86 C 17.66 -10.68 C 15.19 -13.56 C 20.14 -10.68 C 16.40 -11.41 C 18.90 -11.41 C 22.60 -9.27 O 15.21 -16.02 30 1 -1 31 2 -2 32 3 -2 29 4 -2 33 5 -1 34 6 -2 35 7 -1 36 8 -1 9 26 2 10 15 1 11 26 1 28 12 -2 33 13 -2 14 17 1 14 27 2 29 15 -1 16 19 1 16 28 1 17 32 1 18 23 1 18 29 1 19 35 1 20 22 1 20 31 1 21 24 1 21 34 1 22 36 1 23 37 1 24 37 1 25 29 1 25 30 1 37 26 -1 27 30 1 27 34 1 28 33 1 30 37 1 31 33 1 31 35 1 32 35 1 32 36 1 34 36 1 13 38 2', '38 42 H 21.37 -9.85 H 16.40 -13.93 H 17.69 -11.70 C:28 23.42 -5.26 C:15 14.42 -14.76 C:26 20.16 -12.14 C:16 16.40 -9.98 C:18 18.91 -9.98 O 23.85 -11.32 O 22.40 -3.99 O 25.04 -9.20 O 12.80 -13.60 C:209 15.90 -14.81 C:123 18.90 -8.59 C:66 21.80 -5.25 C:27 13.99 -11.41 C:24 17.66 -9.27 C:30 23.83 -7.15 C:33 15.19 -10.68 C:21 17.66 -13.56 C:28 21.37 -11.41 C:33 18.90 -12.86 C:33 23.83 -8.59 C:24 22.60 -10.68 C:42 21.37 -7.15 C:180 23.83 -9.92 C:145 20.14 -9.27 C:73 13.99 -12.86 C:36 22.60 -6.42 C:42 21.37 -8.59 C:44 16.40 -12.86 C:48 17.66 -10.68 C:52 15.19 -13.56 C:42 20.14 -10.68 C:37 16.40 -11.41 C:40 18.90 -11.41 C:47 22.60 -9.27 O 15.21 -16.02 30 1 -1 31 2 -2 32 3 -2 29 4 -2 33 5 -1 34 6 -2 35 7 -1 36 8 -1 9 26 2 10 15 1 11 26 1 28 12 -2 33 13 -2 14 17 1 14 27 2 29 15 -1 16 19 1 16 28 1 17 32 1 18 23 1 18 29 1 19 35 1 20 22 1 20 31 1 21 24 1 21 34 1 22 36 1 23 37 1 24 37 1 25 29 1 25 30 1 37 26 -1 27 30 1 27 34 1 28 33 1 30 37 1 31 33 1 31 35 1 32 35 1 32 36 1 34 36 1 13 38 2', 'C30H46O5', 486.342, 'P', 'ph_46_1255_2a', 1535, '', '', '1', 1, NULL, NULL),
(2643, 'Spinogenin C2 monoglucosyl ester', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]13[CH2:19][C@@:20]([CH3:29])([CH2:30]O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:16][CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@:4]([CH3:24])([CH:23]=O)[C@H:3](O)[CH2:2][CH2:1][C@:10]56[CH3:25]', '[H][C@@]13C[C@@](C)(CO)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@@]5([H])[C@@]4(C)CC[C@@]6([H])[C@](C)(C=O)[C@H](O)CC[C@]56C', '[H][C@@:41]13[CH2:42][C@@:36]([CH3:28])([CH2:65]O)[CH2:29][CH2:32][C@:47]1([C:177](=O)O[C@@H:96]2O[C@H:79]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:74]2O)[CH2:24][CH2:28][C@:42]4([CH3:26])[C:144]3=[CH:123][CH2:24][C@@:48]5([H])[C@@:41]4([CH3:18])[CH2:33][CH2:21][C@@:44]6([H])[C@:52]([CH3:15])([CH:209]=O)[C@H:73](O)[CH2:26][CH2:33][C@:37]56[CH3:16]', '49 54 H 18.96 -9.84 H 15.30 -11.69 H 14.00 -13.93 C:29 21.01 -5.27 C:27 17.75 -12.13 C:24 12.01 -14.76 C:26 16.50 -9.97 C:25 14.00 -9.97 O 21.43 -11.31 O 23.90 -14.09 O 19.99 -4.00 O 10.39 -13.60 O 27.48 -9.13 O 27.51 -11.93 O 25.03 -7.77 C:23 13.50 -14.81 C:12 16.49 -8.58 C:106 25.11 -13.37 C:30 19.39 -5.26 C:2 11.58 -11.40 C:11 15.27 -9.26 C:1 12.78 -10.67 C:21 21.42 -7.16 C:15 18.96 -11.40 C:6 15.27 -13.56 C:7 16.49 -12.86 C:22 21.42 -8.58 C:16 20.19 -10.67 C:19 18.96 -7.16 O 22.63 -9.19 O 23.85 -11.28 C:28 21.42 -9.91 C:13 17.73 -9.26 C:3 11.58 -12.86 C:103 26.27 -9.85 C:104 26.27 -11.25 C:102 25.05 -9.16 C:105 25.09 -11.96 C:101 23.85 -9.88 C:20 20.19 -6.43 C:18 18.96 -8.58 C:14 17.73 -10.67 C:9 15.27 -10.67 C:5 14.00 -12.86 C:4 12.78 -13.56 C:8 16.49 -11.40 C:10 14.00 -11.40 C:17 20.19 -9.26 O 12.80 -16.01 41 1 -1 43 2 -2 44 3 -2 40 4 -2 42 5 -2 45 6 -1 46 7 -1 47 8 -1 9 32 2 10 18 1 11 19 1 34 12 -2 35 13 -1 36 14 -2 37 15 -2 45 16 -2 17 21 1 17 33 2 38 18 -1 40 19 -1 20 22 1 20 34 1 21 43 1 22 47 1 23 27 1 23 40 1 24 28 1 24 42 1 25 26 1 25 44 1 26 46 1 27 48 1 28 48 1 29 40 1 29 41 1 30 32 1 39 30 -1 31 38 1 31 39 1 48 32 -1 33 41 1 33 42 1 34 45 1 35 36 1 35 37 1 36 38 1 37 39 1 41 48 1 42 46 1 43 46 1 43 47 1 44 45 1 44 47 1 16 49 2', '49 54 H 18.96 -9.84 H 15.30 -11.69 H 14.00 -13.93 C 21.01 -5.27 C 17.75 -12.13 C 12.01 -14.76 C 16.50 -9.97 C 14.00 -9.97 O 21.43 -11.31 O 23.90 -14.09 O 19.99 -4.00 O 10.39 -13.60 O 27.48 -9.13 O 27.51 -11.93 O 25.03 -7.77 C 13.50 -14.81 C 16.49 -8.58 C 25.11 -13.37 C 19.39 -5.26 C 11.58 -11.40 C 15.27 -9.26 C 12.78 -10.67 C 21.42 -7.16 C 18.96 -11.40 C 15.27 -13.56 C 16.49 -12.86 C 21.42 -8.58 C 20.19 -10.67 C 18.96 -7.16 O 22.63 -9.19 O 23.85 -11.28 C 21.42 -9.91 C 17.73 -9.26 C 11.58 -12.86 C 26.27 -9.85 C 26.27 -11.25 C 25.05 -9.16 C 25.09 -11.96 C 23.85 -9.88 C 20.19 -6.43 C 18.96 -8.58 C 17.73 -10.67 C 15.27 -10.67 C 14.00 -12.86 C 12.78 -13.56 C 16.49 -11.40 C 14.00 -11.40 C 20.19 -9.26 O 12.80 -16.01 41 1 -1 43 2 -2 44 3 -2 40 4 -2 42 5 -2 45 6 -1 46 7 -1 47 8 -1 9 32 2 10 18 1 11 19 1 34 12 -2 35 13 -1 36 14 -2 37 15 -2 45 16 -2 17 21 1 17 33 2 38 18 -1 40 19 -1 20 22 1 20 34 1 21 43 1 22 47 1 23 27 1 23 40 1 24 28 1 24 42 1 25 26 1 25 44 1 26 46 1 27 48 1 28 48 1 29 40 1 29 41 1 30 32 1 39 30 -1 31 38 1 31 39 1 48 32 -1 33 41 1 33 42 1 34 45 1 35 36 1 35 37 1 36 38 1 37 39 1 41 48 1 42 46 1 43 46 1 43 47 1 44 45 1 44 47 1 16 49 2', '49 54 H 18.96 -9.84 H 15.30 -11.69 H 14.00 -13.93 C:28 21.01 -5.27 C:26 17.75 -12.13 C:15 12.01 -14.76 C:18 16.50 -9.97 C:16 14.00 -9.97 O 21.43 -11.31 O 23.90 -14.09 O 19.99 -4.00 O 10.39 -13.60 O 27.48 -9.13 O 27.51 -11.93 O 25.03 -7.77 C:209 13.50 -14.81 C:123 16.49 -8.58 C:62 25.11 -13.37 C:65 19.39 -5.26 C:26 11.58 -11.40 C:24 15.27 -9.26 C:33 12.78 -10.67 C:29 21.42 -7.16 C:28 18.96 -11.40 C:21 15.27 -13.56 C:33 16.49 -12.86 C:32 21.42 -8.58 C:24 20.19 -10.67 C:42 18.96 -7.16 O 22.63 -9.19 O 23.85 -11.28 C:177 21.42 -9.91 C:144 17.73 -9.26 C:73 11.58 -12.86 C:79 26.27 -9.85 C:71 26.27 -11.25 C:74 25.05 -9.16 C:79 25.09 -11.96 C:96 23.85 -9.88 C:36 20.19 -6.43 C:41 18.96 -8.58 C:42 17.73 -10.67 C:48 15.27 -10.67 C:44 14.00 -12.86 C:52 12.78 -13.56 C:41 16.49 -11.40 C:37 14.00 -11.40 C:47 20.19 -9.26 O 12.80 -16.01 41 1 -1 43 2 -2 44 3 -2 40 4 -2 42 5 -2 45 6 -1 46 7 -1 47 8 -1 9 32 2 10 18 1 11 19 1 34 12 -2 35 13 -1 36 14 -2 37 15 -2 45 16 -2 17 21 1 17 33 2 38 18 -1 40 19 -1 20 22 1 20 34 1 21 43 1 22 47 1 23 27 1 23 40 1 24 28 1 24 42 1 25 26 1 25 44 1 26 46 1 27 48 1 28 48 1 29 40 1 29 41 1 30 32 1 39 30 -1 31 38 1 31 39 1 48 32 -1 33 41 1 33 42 1 34 45 1 35 36 1 35 37 1 36 38 1 37 39 1 41 48 1 42 46 1 43 46 1 43 47 1 44 45 1 44 47 1 16 49 2', 'C36H56O10', 648.403, 'P', 'ph_46_1255_2b', 1535, '', '', '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
(2644, 'Spinoside C3', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:29])(O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]([CH3:24])([CH3:23])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(O)CC[C@]1(C(=O)O)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@@H](O)[C@@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:44]12[CH2:48][C@:70]([CH3:26])(O)[CH2:36][CH2:35][C@:47]1([C:180](=O)O)[CH2:24][CH2:28][C@:42]5([CH3:26])[C:144]2=[CH:123][CH2:24][C@:48]4([H])[C@@:38]3([CH3:15])[CH2:34][CH2:26][C@@H:75](O)[C@@:38]([CH3:23])([CH3:29])[C@:49]3([H])[CH2:19][CH2:33][C@:40]45[CH3:18]', '36 40 H 21.40 -9.86 H 16.42 -13.94 H 17.72 -11.70 C:29 23.46 -5.28 C:23 15.92 -14.82 C:24 14.43 -14.77 C:27 20.19 -12.14 C:26 18.94 -9.99 C:25 16.42 -9.99 O 23.88 -11.32 O 12.80 -13.61 O 21.83 -5.27 C:12 18.93 -8.60 C:2 14.00 -11.41 C:11 17.69 -9.28 C:21 23.87 -7.17 C:1 15.20 -10.69 C:15 21.40 -11.41 C:6 17.69 -13.57 C:7 18.93 -12.86 C:22 23.87 -8.60 C:16 22.64 -10.69 C:19 21.40 -7.17 O 25.08 -9.21 C:28 23.87 -9.93 C:13 20.17 -9.28 C:3 14.00 -12.86 C:20 22.64 -6.44 C:4 15.20 -13.57 C:18 21.40 -8.60 C:14 20.17 -10.69 C:5 16.42 -12.86 C:9 17.69 -10.69 C:8 18.93 -11.41 C:10 16.42 -11.41 C:17 22.64 -9.28 30 1 -1 32 2 -2 33 3 -2 28 4 -1 29 5 -2 29 6 -1 31 7 -2 34 8 -1 35 9 -1 10 25 2 27 11 -2 28 12 -2 13 15 1 13 26 2 14 17 1 14 27 1 15 33 1 16 21 1 16 28 1 17 35 1 18 22 1 18 31 1 19 20 1 19 32 1 20 34 1 21 36 1 22 36 1 23 28 1 23 30 1 24 25 1 36 25 -1 26 30 1 26 31 1 27 29 1 29 32 1 30 36 1 31 34 1 32 35 1 33 34 1 33 35 1', '36 40 H 21.40 -9.86 H 16.42 -13.94 H 17.72 -11.70 C 23.46 -5.28 C 15.92 -14.82 C 14.43 -14.77 C 20.19 -12.14 C 18.94 -9.99 C 16.42 -9.99 O 23.88 -11.32 O 12.80 -13.61 O 21.83 -5.27 C 18.93 -8.60 C 14.00 -11.41 C 17.69 -9.28 C 23.87 -7.17 C 15.20 -10.69 C 21.40 -11.41 C 17.69 -13.57 C 18.93 -12.86 C 23.87 -8.60 C 22.64 -10.69 C 21.40 -7.17 O 25.08 -9.21 C 23.87 -9.93 C 20.17 -9.28 C 14.00 -12.86 C 22.64 -6.44 C 15.20 -13.57 C 21.40 -8.60 C 20.17 -10.69 C 16.42 -12.86 C 17.69 -10.69 C 18.93 -11.41 C 16.42 -11.41 C 22.64 -9.28 30 1 -1 32 2 -2 33 3 -2 28 4 -1 29 5 -2 29 6 -1 31 7 -2 34 8 -1 35 9 -1 10 25 2 27 11 -2 28 12 -2 13 15 1 13 26 2 14 17 1 14 27 1 15 33 1 16 21 1 16 28 1 17 35 1 18 22 1 18 31 1 19 20 1 19 32 1 20 34 1 21 36 1 22 36 1 23 28 1 23 30 1 24 25 1 36 25 -1 26 30 1 26 31 1 27 29 1 29 32 1 30 36 1 31 34 1 32 35 1 33 34 1 33 35 1', '36 40 H 21.40 -9.86 H 16.42 -13.94 H 17.72 -11.70 C:26 23.46 -5.28 C:29 15.92 -14.82 C:23 14.43 -14.77 C:26 20.19 -12.14 C:18 18.94 -9.99 C:15 16.42 -9.99 O 23.88 -11.32 O 12.80 -13.61 O 21.83 -5.27 C:123 18.93 -8.60 C:26 14.00 -11.41 C:24 17.69 -9.28 C:36 23.87 -7.17 C:34 15.20 -10.69 C:28 21.40 -11.41 C:19 17.69 -13.57 C:33 18.93 -12.86 C:35 23.87 -8.60 C:24 22.64 -10.69 C:48 21.40 -7.17 O 25.08 -9.21 C:180 23.87 -9.93 C:144 20.17 -9.28 C:75 14.00 -12.86 C:70 22.64 -6.44 C:38 15.20 -13.57 C:44 21.40 -8.60 C:42 20.17 -10.69 C:49 16.42 -12.86 C:48 17.69 -10.69 C:40 18.93 -11.41 C:38 16.42 -11.41 C:47 22.64 -9.28 30 1 -1 32 2 -2 33 3 -2 28 4 -1 29 5 -2 29 6 -1 31 7 -2 34 8 -1 35 9 -1 10 25 2 27 11 -2 28 12 -2 13 15 1 13 26 2 14 17 1 14 27 1 15 33 1 16 21 1 16 28 1 17 35 1 18 22 1 18 31 1 19 20 1 19 32 1 20 34 1 21 36 1 22 36 1 23 28 1 23 30 1 24 25 1 36 25 -1 26 30 1 26 31 1 27 29 1 29 32 1 30 36 1 31 34 1 32 35 1 33 34 1 33 35 1', 'C29H46O4', 458.332, 'P', 'ph_46_1255_3a', 1535, '', '', '1', 1, NULL, NULL),
(2645, 'Spinogenin C3 monoglucosyl ester', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]13[CH2:19][C@:20]([CH3:29])(O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:16][CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]6([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@@:4]([CH3:23])([CH3:24])[C@H:3](O)[CH2:2][CH2:1][C@@:10]56[CH3:25]', '[H][C@@]13C[C@](C)(O)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@@]6([H])[C@@]4(C)CC[C@@]5([H])[C@@](C)(C)[C@H](O)CC[C@@]56C', '[H][C@@:44]13[CH2:48][C@:70]([CH3:26])(O)[CH2:36][CH2:35][C@:47]1([C:176](=O)O[C@@H:96]2O[C@H:79]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:74]2O)[CH2:24][CH2:28][C@:42]4([CH3:26])[C:144]3=[CH:123][CH2:24][C@@:48]6([H])[C@@:40]4([CH3:18])[CH2:33][CH2:19][C@@:49]5([H])[C@@:38]([CH3:29])([CH3:23])[C@H:75](O)[CH2:26][CH2:34][C@@:38]56[CH3:16]', '47 52 H 18.92 -9.85 H 15.25 -11.70 H 13.95 -13.93 C:29 20.98 -5.28 C:27 17.71 -12.14 C:24 11.96 -14.76 C:26 16.46 -9.98 C:25 13.95 -9.98 O 21.40 -11.32 O 23.87 -14.09 O 10.33 -13.60 O 27.44 -9.14 O 27.47 -11.94 O 25.00 -7.78 C:23 13.45 -14.81 C:12 16.45 -8.59 C:106 25.08 -13.37 O 19.35 -5.27 C:2 11.53 -11.41 C:11 15.22 -9.27 C:1 12.73 -10.68 C:21 21.39 -7.17 C:15 18.92 -11.41 C:6 15.22 -13.56 C:7 16.45 -12.86 C:22 21.39 -8.59 C:16 20.15 -10.68 C:19 18.92 -7.17 O 22.60 -9.20 O 23.84 -11.29 C:28 21.39 -9.92 C:13 17.69 -9.27 C:3 11.53 -12.86 C:103 26.25 -9.86 C:104 26.25 -11.26 C:102 25.02 -9.17 C:105 25.06 -11.97 C:101 23.84 -9.89 C:20 20.15 -6.44 C:18 18.92 -8.59 C:14 17.69 -10.68 C:9 15.22 -10.68 C:5 13.95 -12.86 C:4 12.73 -13.56 C:8 16.45 -11.41 C:10 13.95 -11.41 C:17 20.15 -9.27 40 1 -1 42 2 -2 43 3 -2 39 4 -1 41 5 -2 44 6 -1 45 7 -1 46 8 -1 9 31 2 10 17 1 33 11 -2 34 12 -1 35 13 -2 36 14 -2 44 15 -2 16 20 1 16 32 2 37 17 -1 39 18 -2 19 21 1 19 33 1 20 42 1 21 46 1 22 26 1 22 39 1 23 27 1 23 41 1 24 25 1 24 43 1 25 45 1 26 47 1 27 47 1 28 39 1 28 40 1 29 31 1 38 29 -1 30 37 1 30 38 1 47 31 -1 32 40 1 32 41 1 33 44 1 34 35 1 34 36 1 35 37 1 36 38 1 40 47 1 41 45 1 42 45 1 42 46 1 43 44 1 43 46 1', '47 52 H 18.92 -9.85 H 15.25 -11.70 H 13.95 -13.93 C 20.98 -5.28 C 17.71 -12.14 C 11.96 -14.76 C 16.46 -9.98 C 13.95 -9.98 O 21.40 -11.32 O 23.87 -14.09 O 10.33 -13.60 O 27.44 -9.14 O 27.47 -11.94 O 25.00 -7.78 C 13.45 -14.81 C 16.45 -8.59 C 25.08 -13.37 O 19.35 -5.27 C 11.53 -11.41 C 15.22 -9.27 C 12.73 -10.68 C 21.39 -7.17 C 18.92 -11.41 C 15.22 -13.56 C 16.45 -12.86 C 21.39 -8.59 C 20.15 -10.68 C 18.92 -7.17 O 22.60 -9.20 O 23.84 -11.29 C 21.39 -9.92 C 17.69 -9.27 C 11.53 -12.86 C 26.25 -9.86 C 26.25 -11.26 C 25.02 -9.17 C 25.06 -11.97 C 23.84 -9.89 C 20.15 -6.44 C 18.92 -8.59 C 17.69 -10.68 C 15.22 -10.68 C 13.95 -12.86 C 12.73 -13.56 C 16.45 -11.41 C 13.95 -11.41 C 20.15 -9.27 40 1 -1 42 2 -2 43 3 -2 39 4 -1 41 5 -2 44 6 -1 45 7 -1 46 8 -1 9 31 2 10 17 1 33 11 -2 34 12 -1 35 13 -2 36 14 -2 44 15 -2 16 20 1 16 32 2 37 17 -1 39 18 -2 19 21 1 19 33 1 20 42 1 21 46 1 22 26 1 22 39 1 23 27 1 23 41 1 24 25 1 24 43 1 25 45 1 26 47 1 27 47 1 28 39 1 28 40 1 29 31 1 38 29 -1 30 37 1 30 38 1 47 31 -1 32 40 1 32 41 1 33 44 1 34 35 1 34 36 1 35 37 1 36 38 1 40 47 1 41 45 1 42 45 1 42 46 1 43 44 1 43 46 1', '47 52 H 18.92 -9.85 H 15.25 -11.70 H 13.95 -13.93 C:26 20.98 -5.28 C:26 17.71 -12.14 C:23 11.96 -14.76 C:18 16.46 -9.98 C:16 13.95 -9.98 O 21.40 -11.32 O 23.87 -14.09 O 10.33 -13.60 O 27.44 -9.14 O 27.47 -11.94 O 25.00 -7.78 C:29 13.45 -14.81 C:123 16.45 -8.59 C:62 25.08 -13.37 O 19.35 -5.27 C:26 11.53 -11.41 C:24 15.22 -9.27 C:34 12.73 -10.68 C:36 21.39 -7.17 C:28 18.92 -11.41 C:19 15.22 -13.56 C:33 16.45 -12.86 C:35 21.39 -8.59 C:24 20.15 -10.68 C:48 18.92 -7.17 O 22.60 -9.20 O 23.84 -11.29 C:176 21.39 -9.92 C:144 17.69 -9.27 C:75 11.53 -12.86 C:79 26.25 -9.86 C:71 26.25 -11.26 C:74 25.02 -9.17 C:79 25.06 -11.97 C:96 23.84 -9.89 C:70 20.15 -6.44 C:44 18.92 -8.59 C:42 17.69 -10.68 C:48 15.22 -10.68 C:49 13.95 -12.86 C:38 12.73 -13.56 C:40 16.45 -11.41 C:38 13.95 -11.41 C:47 20.15 -9.27 40 1 -1 42 2 -2 43 3 -2 39 4 -1 41 5 -2 44 6 -1 45 7 -1 46 8 -1 9 31 2 10 17 1 33 11 -2 34 12 -1 35 13 -2 36 14 -2 44 15 -2 16 20 1 16 32 2 37 17 -1 39 18 -2 19 21 1 19 33 1 20 42 1 21 46 1 22 26 1 22 39 1 23 27 1 23 41 1 24 25 1 24 43 1 25 45 1 26 47 1 27 47 1 28 39 1 28 40 1 29 31 1 38 29 -1 30 37 1 30 38 1 47 31 -1 32 40 1 32 41 1 33 44 1 34 35 1 34 36 1 35 37 1 36 38 1 40 47 1 41 45 1 42 45 1 42 46 1 43 44 1 43 46 1', 'C35H56O9', 620.393, 'P', 'ph_46_1255_3b', 1535, '', '', '1', 1, NULL, NULL),
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