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
(3798, '', 'Methyl-3b-acetoxyolean-12-en-6-on-28-oate', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[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:3001]([CH3:3002])=O)[C@:4]([CH3:23])([CH3:24])[C@:5]3([H])[C:6](=O)[CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(C(=O)OC)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](OC(C)=O)[C@](C)(C)[C@]3([H])C(=O)C[C@]45C', '[H][C@@:41]12[CH2:46][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:32][C@:47]1([C:178](=O)O[CH3:9999])[CH2:24][CH2:28][C@:43]5([CH3:26])[C:144]2=[CH:122][CH2:23][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:23][C@H:80](O[C:9999]([CH3:9999])=O)[C@:46]([CH3:28])([CH3:17])[C@:65]3([H])[C:211](=O)[CH2:51][C@:39]45[CH3:16]', '41 45 H 19.79 -7.84 H 14.82 -11.91 H 16.12 -9.68 C:30 20.22 -3.24 C:29 21.85 -3.25 C:24 12.83 -12.74 C:23 14.32 -12.79 C:27 18.59 -10.12 C:26 17.34 -7.97 C:25 14.82 -7.97 C:12 17.33 -6.57 C:11 16.09 -7.26 C:21 22.26 -5.13 C:22 22.26 -6.57 C:16 21.02 -8.67 C:6 16.09 -11.54 C:15 19.79 -9.39 C:7 17.33 -10.84 C:2 12.40 -9.39 C:19 19.79 -5.13 C:13 18.57 -7.26 C:3 12.40 -10.84 C:1 13.60 -8.67 C:20 21.02 -4.40 C:4 13.60 -11.54 C:18 19.79 -6.57 C:17 21.02 -7.26 C:5 14.82 -10.84 C:9 16.09 -8.67 C:14 18.57 -8.67 C:8 17.33 -9.39 C:10 14.82 -9.39 O 11.21 -11.59 C:3001 9.98 -10.93 C:3002 8.80 -11.67 O 10.02 -9.53 O 16.12 -12.94 C:28 22.25 -7.95 O 22.26 -9.34 C:28001 23.48 -10.02 O 23.45 -7.23 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 33 34 1 34 35 1 34 36 2 16 37 2 27 38 -1 38 39 1 39 40 1 38 41 2', '41 45 H 19.79 -7.84 H 14.82 -11.91 H 16.12 -9.68 C 20.22 -3.24 C 21.85 -3.25 C 12.83 -12.74 C 14.32 -12.79 C 18.59 -10.12 C 17.34 -7.97 C 14.82 -7.97 C 17.33 -6.57 C 16.09 -7.26 C 22.26 -5.13 C 22.26 -6.57 C 21.02 -8.67 C 16.09 -11.54 C 19.79 -9.39 C 17.33 -10.84 C 12.40 -9.39 C 19.79 -5.13 C 18.57 -7.26 C 12.40 -10.84 C 13.60 -8.67 C 21.02 -4.40 C 13.60 -11.54 C 19.79 -6.57 C 21.02 -7.26 C 14.82 -10.84 C 16.09 -8.67 C 18.57 -8.67 C 17.33 -9.39 C 14.82 -9.39 O 11.21 -11.59 C 9.98 -10.93 C 8.80 -11.67 O 10.02 -9.53 O 16.12 -12.94 C 22.25 -7.95 O 22.26 -9.34 C 23.48 -10.02 O 23.45 -7.23 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 33 34 1 34 35 1 34 36 2 16 37 2 27 38 -1 38 39 1 39 40 1 38 41 2', '41 45 H 19.79 -7.84 H 14.82 -11.91 H 16.12 -9.68 C:24 20.22 -3.24 C:33 21.85 -3.25 C:17 12.83 -12.74 C:28 14.32 -12.79 C:26 18.59 -10.12 C:16 17.34 -7.97 C:16 14.82 -7.97 C:122 17.33 -6.57 C:23 16.09 -7.26 C:34 22.26 -5.13 C:32 22.26 -6.57 C:24 21.02 -8.67 C:211 16.09 -11.54 C:28 19.79 -9.39 C:51 17.33 -10.84 C:23 12.40 -9.39 C:46 19.79 -5.13 C:144 18.57 -7.26 C:80 12.40 -10.84 C:39 13.60 -8.67 C:31 21.02 -4.40 C:46 13.60 -11.54 C:41 19.79 -6.57 C:47 21.02 -7.26 C:65 14.82 -10.84 C:48 16.09 -8.67 C:43 18.57 -8.67 C:39 17.33 -9.39 C:37 14.82 -9.39 O 11.21 -11.59 C 9.98 -10.93 C 8.80 -11.67 O 10.02 -9.53 O 16.12 -12.94 C:178 22.25 -7.95 O 22.26 -9.34 C 23.48 -10.02 O 23.45 -7.23 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 33 34 1 34 35 1 34 36 2 16 37 2 27 38 -1 38 39 1 39 40 1 38 41 2', 'C33H50O5', 526.374, 'C', 'A-85', 995, '', '', '3', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(3821, '16-episaikogenin C', '3b,16a,28-Trihydroxyolean-11,13(18)-diene', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:9]34[CH:11]=[CH:12][C:13]2=[C:18]1[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([CH2:28]O)[C@H:16](O)[CH2:15][C@@:14]2([CH3:27])[C@:8]3([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]45[CH3:25]', '[H][C@]34C=CC2=C1C[C@@](C)(C)CC[C@]1(CO)[C@H](O)C[C@@]2(C)[C@]3(C)CC[C@@]5([H])[C@@](C)(C)[C@@H](O)CC[C@]45C', '[H][C@:54]34[CH:126]=[CH:126][C:136]2=[C:133]1[CH2:39][C@@:33]([CH3:25])([CH3:33])[CH2:36][CH2:25][C@:45]1([CH2:65]O)[C@H:68](O)[CH2:32][C@@:42]2([CH3:22])[C@:41]3([CH3:17])[CH2:33][CH2:19][C@@:55]5([H])[C@@:40]([CH3:29])([CH3:16])[C@@H:78](O)[CH2:28][CH2:39][C@:37]45[CH3:18]', '35 39 H 13.61 -11.93 H 14.90 -9.71 C:30 18.99 -3.28 C:29 20.62 -3.29 C:24 11.62 -12.76 C:23 13.10 -12.81 C:27 17.36 -10.15 C:26 16.12 -8.00 C:25 13.61 -8.00 C:12 16.11 -6.61 C:11 14.87 -7.29 C:21 21.02 -5.18 C:22 21.02 -6.61 C:16 19.79 -8.70 C:6 14.87 -11.56 C:15 18.57 -9.42 C:7 16.11 -10.87 C:2 11.19 -9.42 C:19 18.57 -5.18 C:13 17.34 -7.29 C:3 11.19 -10.87 C:1 12.39 -8.70 C:20 19.79 -4.45 C:4 12.39 -11.56 C:18 18.57 -6.61 C:17 19.79 -7.29 C:5 13.61 -10.87 C:9 14.87 -8.70 C:14 17.34 -8.70 C:8 16.11 -9.42 C:10 13.61 -9.42 O 10.01 -11.61 O 21.01 -9.37 C:28 21.01 -7.98 O 22.21 -7.27 27 1 -2 28 2 -2 23 3 -1 23 4 -2 24 5 -1 24 6 -2 29 7 -2 30 8 -1 31 9 -1 10 11 2 10 20 1 11 28 1 12 13 1 12 23 1 13 26 1 14 16 1 14 26 1 15 17 1 15 27 1 16 29 1 17 30 1 18 21 1 18 22 1 19 23 1 19 25 1 20 25 2 20 29 1 21 24 1 22 31 1 24 27 1 25 26 1 27 31 1 28 30 1 28 31 1 29 30 1 21 32 -1 14 33 -2 26 34 -1 34 35 1', '35 39 H 13.61 -11.93 H 14.90 -9.71 C 18.99 -3.28 C 20.62 -3.29 C 11.62 -12.76 C 13.10 -12.81 C 17.36 -10.15 C 16.12 -8.00 C 13.61 -8.00 C 16.11 -6.61 C 14.87 -7.29 C 21.02 -5.18 C 21.02 -6.61 C 19.79 -8.70 C 14.87 -11.56 C 18.57 -9.42 C 16.11 -10.87 C 11.19 -9.42 C 18.57 -5.18 C 17.34 -7.29 C 11.19 -10.87 C 12.39 -8.70 C 19.79 -4.45 C 12.39 -11.56 C 18.57 -6.61 C 19.79 -7.29 C 13.61 -10.87 C 14.87 -8.70 C 17.34 -8.70 C 16.11 -9.42 C 13.61 -9.42 O 10.01 -11.61 O 21.01 -9.37 C 21.01 -7.98 O 22.21 -7.27 27 1 -2 28 2 -2 23 3 -1 23 4 -2 24 5 -1 24 6 -2 29 7 -2 30 8 -1 31 9 -1 10 11 2 10 20 1 11 28 1 12 13 1 12 23 1 13 26 1 14 16 1 14 26 1 15 17 1 15 27 1 16 29 1 17 30 1 18 21 1 18 22 1 19 23 1 19 25 1 20 25 2 20 29 1 21 24 1 22 31 1 24 27 1 25 26 1 27 31 1 28 30 1 28 31 1 29 30 1 21 32 -1 14 33 -2 26 34 -1 34 35 1', '35 39 H 13.61 -11.93 H 14.90 -9.71 C:33 18.99 -3.28 C:25 20.62 -3.29 C:16 11.62 -12.76 C:29 13.10 -12.81 C:22 17.36 -10.15 C:17 16.12 -8.00 C:18 13.61 -8.00 C:126 16.11 -6.61 C:126 14.87 -7.29 C:36 21.02 -5.18 C:25 21.02 -6.61 C:68 19.79 -8.70 C:19 14.87 -11.56 C:32 18.57 -9.42 C:33 16.11 -10.87 C:28 11.19 -9.42 C:39 18.57 -5.18 C:136 17.34 -7.29 C:78 11.19 -10.87 C:39 12.39 -8.70 C:33 19.79 -4.45 C:40 12.39 -11.56 C:133 18.57 -6.61 C:45 19.79 -7.29 C:55 13.61 -10.87 C:54 14.87 -8.70 C:42 17.34 -8.70 C:41 16.11 -9.42 C:37 13.61 -9.42 O 10.01 -11.61 O 21.01 -9.37 C:65 21.01 -7.98 O 22.21 -7.27 27 1 -2 28 2 -2 23 3 -1 23 4 -2 24 5 -1 24 6 -2 29 7 -2 30 8 -1 31 9 -1 10 11 2 10 20 1 11 28 1 12 13 1 12 23 1 13 26 1 14 16 1 14 26 1 15 17 1 15 27 1 16 29 1 17 30 1 18 21 1 18 22 1 19 23 1 19 25 1 20 25 2 20 29 1 21 24 1 22 31 1 24 27 1 25 26 1 27 31 1 28 30 1 28 31 1 29 30 1 21 32 -1 14 33 -2 26 34 -1 34 35 1', 'C30H48O3', 456.335, 'P', 'A-113', 1160, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(3833, '22-a-hydroxy erythrodiol tnacetate', '3b,22a,28-Triacetoxyolean-12-ene', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][C@H:22](O[C:22001]([CH3:22002])=O)[C@:17]1([CH2:28]O[C:28001]([CH3:28002])=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:3001]([CH3:3002])=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[C@H](OC(C)=O)[C@]1(COC(C)=O)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](OC(C)=O)[C@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:42]12[CH2:44][C@@:32]([CH3:33])([CH3:24])[CH2:39][C@H:72](O[C:9999]([CH3:9999])=O)[C@:40]1([CH2:66]O[C:9999]([CH3:9999])=O)[CH2:17][CH2:25][C@:42]5([CH3:26])[C:142]2=[CH:124][CH2:24][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:9999]([CH3:9999])=O)[C@:38]([CH3:28])([CH3:17])[C@:55]3([H])[CH2:18][CH2:33][C@:40]45[CH3:17]', '45 49 H 18.56 -7.89 H 13.59 -11.97 H 14.89 -9.74 C:30 18.99 -3.29 C:29 20.62 -3.30 C:24 11.60 -12.80 C:23 13.08 -12.85 C:27 17.36 -10.18 C:26 16.11 -8.02 C:25 13.59 -8.02 C:12 16.10 -6.63 C:11 14.86 -7.32 C:21 21.03 -5.19 C:22 21.03 -6.63 C:16 19.79 -8.72 C:6 14.86 -11.60 C:15 18.56 -9.45 C:7 16.10 -10.90 C:2 11.17 -9.45 C:19 18.56 -5.19 C:13 17.34 -7.32 C:3 11.17 -10.90 C:1 12.37 -8.72 C:20 19.79 -4.46 C:4 12.37 -11.60 C:18 18.56 -6.63 C:17 19.79 -7.32 C:5 13.59 -10.90 C:9 14.86 -8.72 C:14 17.34 -8.72 C:8 16.10 -9.45 C:10 13.59 -9.45 O 9.98 -11.65 C:3001 8.75 -10.99 C:3002 7.57 -11.73 O 8.76 -9.59 O 22.26 -5.95 C:22001 23.45 -6.67 C:22002 24.67 -5.99 O 23.47 -8.06 C:28 21.02 -8.00 O 21.03 -9.40 C:28001 22.25 -10.08 C:28002 22.27 -11.48 O 23.45 -9.37 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 33 34 1 34 35 1 34 36 2 14 37 -2 37 38 1 38 39 1 38 40 2 27 41 -1 41 42 1 42 43 1 43 44 1 43 45 2', '45 49 H 18.56 -7.89 H 13.59 -11.97 H 14.89 -9.74 C 18.99 -3.29 C 20.62 -3.30 C 11.60 -12.80 C 13.08 -12.85 C 17.36 -10.18 C 16.11 -8.02 C 13.59 -8.02 C 16.10 -6.63 C 14.86 -7.32 C 21.03 -5.19 C 21.03 -6.63 C 19.79 -8.72 C 14.86 -11.60 C 18.56 -9.45 C 16.10 -10.90 C 11.17 -9.45 C 18.56 -5.19 C 17.34 -7.32 C 11.17 -10.90 C 12.37 -8.72 C 19.79 -4.46 C 12.37 -11.60 C 18.56 -6.63 C 19.79 -7.32 C 13.59 -10.90 C 14.86 -8.72 C 17.34 -8.72 C 16.10 -9.45 C 13.59 -9.45 O 9.98 -11.65 C 8.75 -10.99 C 7.57 -11.73 O 8.76 -9.59 O 22.26 -5.95 C 23.45 -6.67 C 24.67 -5.99 O 23.47 -8.06 C 21.02 -8.00 O 21.03 -9.40 C 22.25 -10.08 C 22.27 -11.48 O 23.45 -9.37 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 33 34 1 34 35 1 34 36 2 14 37 -2 37 38 1 38 39 1 38 40 2 27 41 -1 41 42 1 42 43 1 43 44 1 43 45 2', '45 49 H 18.56 -7.89 H 13.59 -11.97 H 14.89 -9.74 C:24 18.99 -3.29 C:33 20.62 -3.30 C:17 11.60 -12.80 C:28 13.08 -12.85 C:26 17.36 -10.18 C:17 16.11 -8.02 C:16 13.59 -8.02 C:124 16.10 -6.63 C:24 14.86 -7.32 C:39 21.03 -5.19 C:72 21.03 -6.63 C:17 19.79 -8.72 C:18 14.86 -11.60 C:25 18.56 -9.45 C:33 16.10 -10.90 C:24 11.17 -9.45 C:44 18.56 -5.19 C:142 17.34 -7.32 C:81 11.17 -10.90 C:38 12.37 -8.72 C:32 19.79 -4.46 C:38 12.37 -11.60 C:42 18.56 -6.63 C:40 19.79 -7.32 C:55 13.59 -10.90 C:48 14.86 -8.72 C:42 17.34 -8.72 C:40 16.10 -9.45 C:37 13.59 -9.45 O 9.98 -11.65 C 8.75 -10.99 C 7.57 -11.73 O 8.76 -9.59 O 22.26 -5.95 C 23.45 -6.67 C 24.67 -5.99 O 23.47 -8.06 C:66 21.02 -8.00 O 21.03 -9.40 C 22.25 -10.08 C 22.27 -11.48 O 23.45 -9.37 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 33 34 1 34 35 1 34 36 2 14 37 -2 37 38 1 38 39 1 38 40 2 27 41 -1 41 42 1 42 43 1 43 44 1 43 45 2', 'C36H56O6', 584.405, 'C', 'A-128', 2285, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3834, 'Imberbic acid diacetate', '1a,3b-Diacetoxyolean-12-en-29-oic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([C:29](=O)O)[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O[C:3001]([CH3:3002])=O)[CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@@](C)(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]45C', '[H][C@@:46]12[CH2:40][C@:43]([CH3:19])([C:185](=O)O)[CH2:29][CH2:36][C@:32]1([CH3:28])[CH2:27][CH2:26][C@:42]3([CH3:26])[C:144]2=[CH:122][CH2:23][C@@:38]5([H])[C@@:40]3([CH3:17])[CH2:32][CH2:18][C@@:49]4([H])[C@@:38]([CH3:28])([CH3:16])[C@@H:74](O[C:9999]([CH3:9999])=O)[CH2:28][C@H:76](O[C:9999]([CH3:9999])=O)[C@@:40]45[CH3:16]', '43 47 H 19.90 -8.51 H 14.93 -12.58 H 16.23 -10.35 C:30 20.33 -3.91 C:29 21.96 -3.92 C:24 12.94 -13.41 C:23 14.42 -13.46 C:28 21.13 -6.49 C:27 18.69 -10.79 C:26 17.45 -8.64 C:25 14.93 -8.64 C:12 17.44 -7.24 C:11 16.20 -7.93 C:21 22.37 -5.80 C:22 22.37 -7.24 C:16 21.13 -9.34 C:6 16.20 -12.21 C:15 19.90 -10.06 C:7 17.44 -11.51 C:2 12.51 -10.06 C:19 19.90 -5.80 C:13 18.67 -7.93 C:3 12.51 -11.51 C:1 13.71 -9.34 C:20 21.13 -5.08 C:4 13.71 -12.21 C:18 19.90 -7.24 C:17 21.13 -7.93 C:5 14.93 -11.51 C:9 16.20 -9.34 C:14 18.67 -9.34 C:8 17.44 -10.06 C:10 14.93 -10.06 O 13.68 -7.94 C:1001 12.46 -7.27 C:1002 12.43 -5.87 O 11.26 -7.99 O 11.32 -12.26 C:3001 10.09 -11.60 C:3002 8.91 -12.34 O 10.10 -10.20 O 23.35 -4.06 O 21.41 -2.64 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 24 34 -2 34 35 1 35 36 1 35 37 2 23 38 -1 38 39 1 39 40 1 39 41 2 5 42 1 5 43 2', '43 47 H 19.90 -8.51 H 14.93 -12.58 H 16.23 -10.35 C 20.33 -3.91 C 21.96 -3.92 C 12.94 -13.41 C 14.42 -13.46 C 21.13 -6.49 C 18.69 -10.79 C 17.45 -8.64 C 14.93 -8.64 C 17.44 -7.24 C 16.20 -7.93 C 22.37 -5.80 C 22.37 -7.24 C 21.13 -9.34 C 16.20 -12.21 C 19.90 -10.06 C 17.44 -11.51 C 12.51 -10.06 C 19.90 -5.80 C 18.67 -7.93 C 12.51 -11.51 C 13.71 -9.34 C 21.13 -5.08 C 13.71 -12.21 C 19.90 -7.24 C 21.13 -7.93 C 14.93 -11.51 C 16.20 -9.34 C 18.67 -9.34 C 17.44 -10.06 C 14.93 -10.06 O 13.68 -7.94 C 12.46 -7.27 C 12.43 -5.87 O 11.26 -7.99 O 11.32 -12.26 C 10.09 -11.60 C 8.91 -12.34 O 10.10 -10.20 O 23.35 -4.06 O 21.41 -2.64 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 24 34 -2 34 35 1 35 36 1 35 37 2 23 38 -1 38 39 1 39 40 1 39 41 2 5 42 1 5 43 2', '43 47 H 19.90 -8.51 H 14.93 -12.58 H 16.23 -10.35 C:19 20.33 -3.91 C:185 21.96 -3.92 C:16 12.94 -13.41 C:28 14.42 -13.46 C:28 21.13 -6.49 C:26 18.69 -10.79 C:17 17.45 -8.64 C:16 14.93 -8.64 C:122 17.44 -7.24 C:23 16.20 -7.93 C:29 22.37 -5.80 C:36 22.37 -7.24 C:27 21.13 -9.34 C:18 16.20 -12.21 C:26 19.90 -10.06 C:32 17.44 -11.51 C:28 12.51 -10.06 C:40 19.90 -5.80 C:144 18.67 -7.93 C:74 12.51 -11.51 C:76 13.71 -9.34 C:43 21.13 -5.08 C:38 13.71 -12.21 C:46 19.90 -7.24 C:32 21.13 -7.93 C:49 14.93 -11.51 C:38 16.20 -9.34 C:42 18.67 -9.34 C:40 17.44 -10.06 C:40 14.93 -10.06 O 13.68 -7.94 C 12.46 -7.27 C 12.43 -5.87 O 11.26 -7.99 O 11.32 -12.26 C 10.09 -11.60 C 8.91 -12.34 O 10.10 -10.20 O 23.35 -4.06 O 21.41 -2.64 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 24 34 -2 34 35 1 35 36 1 35 37 2 23 38 -1 38 39 1 39 40 1 39 41 2 5 42 1 5 43 2', 'C34H52O6', 556.384, 'C', 'A-130', 1916, '', '', '3', 1, NULL, NULL),
(3835, 'Soyasapogenol B triacetate', '3b,22b,24-Triacetoxyolean-12-ene', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH:22](O[C:22001]([CH3:22002])=O)[C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]([CH3:23])([CH2:24]O[C:24001]([CH3:24002])=O)[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C)CC(OC(C)=O)[C@]1(C)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](OC(C)=O)[C@](C)(COC(C)=O)[C@]3([H])CC[C@]45C', '[H][C@@:45]12[CH2:46][C@:30]([CH3:21])([CH3:34])[CH2:39][CH:78](O[C:9999]([CH3:9999])=O)[C@:37]1([CH3:27])[CH2:27][CH2:26][C@:41]5([CH3:26])[C:144]2=[CH:122][CH2:23][C@:48]4([H])[C@@:36]3([CH3:15])[CH2:39][CH2:24][C@H:80](O[C:9999]([CH3:9999])=O)[C@:42]([CH3:23])([CH2:65]O[C:9999]([CH3:9999])=O)[C@:56]3([H])[CH2:19][CH2:33][C@:40]45[CH3:17]', '45 49 H 19.21 -6.77 H 15.54 -8.61 H 14.24 -10.84 C:29 21.27 -2.18 C:30 19.64 -2.17 C:28 20.44 -4.75 C:27 18.00 -9.05 C:23 13.73 -11.71 C:25 14.24 -6.90 C:26 16.76 -6.90 O 22.87 -6.23 O 10.85 -11.59 O 10.63 -10.52 C:12 16.75 -5.50 C:24 12.25 -11.66 C:2 11.82 -8.32 C:11 15.51 -6.19 C:1 13.02 -7.60 C:6 15.51 -10.47 C:16 20.44 -7.60 C:15 19.21 -8.32 C:7 16.75 -9.77 C:21 21.68 -4.06 C:19 19.21 -4.06 C:22 21.68 -5.50 C:13 17.98 -6.19 C:3 11.82 -9.77 C:20 20.44 -3.34 C:18 19.21 -5.50 C:9 15.51 -7.60 C:5 14.24 -9.77 C:17 20.44 -6.19 C:14 17.98 -7.60 C:4 13.02 -10.47 C:10 14.24 -8.32 C:8 16.75 -8.32 C:3001 9.40 -9.86 C:3002 8.21 -10.61 O 9.43 -8.46 C:22001 22.83 -7.63 C:22002 24.02 -8.36 O 21.60 -8.30 C:24001 10.09 -12.76 C:24002 8.70 -12.69 O 10.73 -14.01 29 1 -1 30 2 -2 31 3 -2 28 4 -2 28 5 -1 32 6 -1 33 7 -2 34 8 -2 35 9 -1 36 10 -1 11 25 1 12 15 1 27 13 -1 14 17 1 14 26 2 34 15 -1 16 18 1 16 27 1 17 30 1 18 35 1 19 22 1 19 31 1 20 21 1 20 32 1 21 33 1 22 36 1 23 25 1 23 28 1 24 28 1 24 29 1 25 32 1 26 29 1 26 33 1 27 34 1 29 32 1 30 35 1 30 36 1 31 34 1 31 35 1 33 36 1 13 37 1 37 38 1 37 39 2 11 40 1 40 41 1 40 42 2 12 43 1 43 44 1 43 45 2', '45 49 H 19.21 -6.77 H 15.54 -8.61 H 14.24 -10.84 C 21.27 -2.18 C 19.64 -2.17 C 20.44 -4.75 C 18.00 -9.05 C 13.73 -11.71 C 14.24 -6.90 C 16.76 -6.90 O 22.87 -6.23 O 10.85 -11.59 O 10.63 -10.52 C 16.75 -5.50 C 12.25 -11.66 C 11.82 -8.32 C 15.51 -6.19 C 13.02 -7.60 C 15.51 -10.47 C 20.44 -7.60 C 19.21 -8.32 C 16.75 -9.77 C 21.68 -4.06 C 19.21 -4.06 C 21.68 -5.50 C 17.98 -6.19 C 11.82 -9.77 C 20.44 -3.34 C 19.21 -5.50 C 15.51 -7.60 C 14.24 -9.77 C 20.44 -6.19 C 17.98 -7.60 C 13.02 -10.47 C 14.24 -8.32 C 16.75 -8.32 C 9.40 -9.86 C 8.21 -10.61 O 9.43 -8.46 C 22.83 -7.63 C 24.02 -8.36 O 21.60 -8.30 C 10.09 -12.76 C 8.70 -12.69 O 10.73 -14.01 29 1 -1 30 2 -2 31 3 -2 28 4 -2 28 5 -1 32 6 -1 33 7 -2 34 8 -2 35 9 -1 36 10 -1 11 25 1 12 15 1 27 13 -1 14 17 1 14 26 2 34 15 -1 16 18 1 16 27 1 17 30 1 18 35 1 19 22 1 19 31 1 20 21 1 20 32 1 21 33 1 22 36 1 23 25 1 23 28 1 24 28 1 24 29 1 25 32 1 26 29 1 26 33 1 27 34 1 29 32 1 30 35 1 30 36 1 31 34 1 31 35 1 33 36 1 13 37 1 37 38 1 37 39 2 11 40 1 40 41 1 40 42 2 12 43 1 43 44 1 43 45 2', '45 49 H 19.21 -6.77 H 15.54 -8.61 H 14.24 -10.84 C:34 21.27 -2.18 C:21 19.64 -2.17 C:27 20.44 -4.75 C:26 18.00 -9.05 C:23 13.73 -11.71 C:15 14.24 -6.90 C:17 16.76 -6.90 O 22.87 -6.23 O 10.85 -11.59 O 10.63 -10.52 C:122 16.75 -5.50 C:65 12.25 -11.66 C:24 11.82 -8.32 C:23 15.51 -6.19 C:39 13.02 -7.60 C:19 15.51 -10.47 C:27 20.44 -7.60 C:26 19.21 -8.32 C:33 16.75 -9.77 C:39 21.68 -4.06 C:46 19.21 -4.06 C:78 21.68 -5.50 C:144 17.98 -6.19 C:80 11.82 -9.77 C:30 20.44 -3.34 C:45 19.21 -5.50 C:48 15.51 -7.60 C:56 14.24 -9.77 C:37 20.44 -6.19 C:41 17.98 -7.60 C:42 13.02 -10.47 C:36 14.24 -8.32 C:40 16.75 -8.32 C 9.40 -9.86 C 8.21 -10.61 O 9.43 -8.46 C 22.83 -7.63 C 24.02 -8.36 O 21.60 -8.30 C 10.09 -12.76 C 8.70 -12.69 O 10.73 -14.01 29 1 -1 30 2 -2 31 3 -2 28 4 -2 28 5 -1 32 6 -1 33 7 -2 34 8 -2 35 9 -1 36 10 -1 11 25 1 12 15 1 27 13 -1 14 17 1 14 26 2 34 15 -1 16 18 1 16 27 1 17 30 1 18 35 1 19 22 1 19 31 1 20 21 1 20 32 1 21 33 1 22 36 1 23 25 1 23 28 1 24 28 1 24 29 1 25 32 1 26 29 1 26 33 1 27 34 1 29 32 1 30 35 1 30 36 1 31 34 1 31 35 1 33 36 1 13 37 1 37 38 1 37 39 2 11 40 1 40 41 1 40 42 2 12 43 1 43 44 1 43 45 2', 'C36H56O6', 584.405, 'C', 'A-132', 2126, '', '', '3', 1, NULL, NULL),
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(3844, 'Azukisapogenol', '3b,24-Dihydroxyolean-12-en-29-oic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([C:29](=O)O)[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]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])([CH2:24]O)[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@]45C', '[H][C@@:42]12[CH2:47][C@:43]([CH3:20])([C:179](=O)O)[CH2:37][CH2:30][C@:33]1([CH3:28])[CH2:27][CH2:26][C@:42]5([CH3:26])[C:145]2=[CH:123][CH2:24][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:28][C@H:80](O)[C@:43]([CH3:24])([CH2:65]O)[C@:56]3([H])[CH2:19][CH2:33][C@:40]45[CH3:17]', '37 41 H 18.72 -7.94 H 13.75 -12.01 H 15.05 -9.79 C:30 19.15 -3.35 C:29 20.77 -3.36 C:24 11.76 -12.84 C:23 13.25 -12.89 C:28 19.95 -5.93 C:27 17.51 -10.23 C:26 16.27 -8.07 C:25 13.75 -8.07 C:12 16.26 -6.68 C:11 15.02 -7.37 C:21 21.18 -5.24 C:22 21.18 -6.68 C:16 19.95 -8.77 C:6 15.02 -11.64 C:15 18.72 -9.50 C:7 16.26 -10.95 C:2 11.33 -9.50 C:19 18.72 -5.24 C:13 17.49 -7.37 C:3 11.33 -10.95 C:1 12.53 -8.77 C:20 19.95 -4.51 C:4 12.53 -11.64 C:18 18.72 -6.68 C:17 19.95 -7.37 C:5 13.75 -10.95 C:9 15.02 -8.77 C:14 17.49 -8.77 C:8 16.26 -9.50 C:10 13.75 -9.50 O 10.14 -11.69 O 12.38 -14.10 O 22.16 -3.50 O 20.22 -2.08 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 23 34 -1 6 35 1 5 36 1 5 37 2', '37 41 H 18.72 -7.94 H 13.75 -12.01 H 15.05 -9.79 C 19.15 -3.35 C 20.77 -3.36 C 11.76 -12.84 C 13.25 -12.89 C 19.95 -5.93 C 17.51 -10.23 C 16.27 -8.07 C 13.75 -8.07 C 16.26 -6.68 C 15.02 -7.37 C 21.18 -5.24 C 21.18 -6.68 C 19.95 -8.77 C 15.02 -11.64 C 18.72 -9.50 C 16.26 -10.95 C 11.33 -9.50 C 18.72 -5.24 C 17.49 -7.37 C 11.33 -10.95 C 12.53 -8.77 C 19.95 -4.51 C 12.53 -11.64 C 18.72 -6.68 C 19.95 -7.37 C 13.75 -10.95 C 15.02 -8.77 C 17.49 -8.77 C 16.26 -9.50 C 13.75 -9.50 O 10.14 -11.69 O 12.38 -14.10 O 22.16 -3.50 O 20.22 -2.08 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 23 34 -1 6 35 1 5 36 1 5 37 2', '37 41 H 18.72 -7.94 H 13.75 -12.01 H 15.05 -9.79 C:20 19.15 -3.35 C:179 20.77 -3.36 C:65 11.76 -12.84 C:24 13.25 -12.89 C:28 19.95 -5.93 C:26 17.51 -10.23 C:17 16.27 -8.07 C:16 13.75 -8.07 C:123 16.26 -6.68 C:24 15.02 -7.37 C:37 21.18 -5.24 C:30 21.18 -6.68 C:27 19.95 -8.77 C:19 15.02 -11.64 C:26 18.72 -9.50 C:33 16.26 -10.95 C:28 11.33 -9.50 C:47 18.72 -5.24 C:145 17.49 -7.37 C:80 11.33 -10.95 C:39 12.53 -8.77 C:43 19.95 -4.51 C:43 12.53 -11.64 C:42 18.72 -6.68 C:33 19.95 -7.37 C:56 13.75 -10.95 C:48 15.02 -8.77 C:42 17.49 -8.77 C:40 16.26 -9.50 C:37 13.75 -9.50 O 10.14 -11.69 O 12.38 -14.10 O 22.16 -3.50 O 20.22 -2.08 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 23 34 -1 6 35 1 5 36 1 5 37 2', 'C30H48O4', 472.342, 'C', 'A-146', 512, '', '', '3', 1, NULL, NULL),
(3845, 'Hederagenin methyl ester ac»tate', 'Methyl-3b,23-diacetoxyolean-12-en-28-oate', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[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:3001]([CH3:3002])=O)[C@@:4]([CH3:24])([CH2:23]O[C:23001]([CH3:23002])=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)OC)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@]3([H])CC[C@]45C', '[H][C@@:41]12[CH2:46][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:33][C@:47]1([C:178](=O)O[CH3:9999])[CH2:23][CH2:28][C@:42]5([CH3:26])[C:144]2=[CH:122][CH2:23][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:38][CH2:23][C@H:74](O[C:9999]([CH3:9999])=O)[C@@:41]([CH3:13])([CH2:65]O[C:9999]([CH3:9999])=O)[C@:48]3([H])[CH2:18][CH2:32][C@:39]45[CH3:17]', '44 48 H 19.79 -6.05 H 14.82 -10.13 H 16.13 -7.90 C:30 20.22 -1.45 C:29 21.85 -1.46 C:24 12.83 -10.95 C:23 14.31 -11.00 C:27 18.60 -8.34 C:26 17.35 -6.18 C:25 14.82 -6.18 C:12 17.34 -4.79 C:11 16.10 -5.47 C:21 22.26 -3.35 C:22 22.26 -4.79 C:16 21.02 -6.88 C:6 16.10 -9.76 C:15 19.79 -7.61 C:7 17.34 -9.06 C:2 12.40 -7.61 C:19 19.79 -3.35 C:13 18.58 -5.47 C:3 12.40 -9.06 C:1 13.60 -6.88 C:20 21.02 -2.62 C:4 13.60 -9.76 C:18 19.79 -4.79 C:17 21.02 -5.47 C:5 14.82 -9.06 C:9 16.10 -6.88 C:14 18.58 -6.88 C:8 17.34 -7.61 C:10 14.82 -7.61 O 11.22 -9.80 C:3001 9.98 -9.15 C:3002 8.80 -9.89 O 10.01 -7.75 O 13.62 -12.21 C:23001 14.31 -13.43 C:23002 13.62 -14.64 O 15.71 -13.42 C:28 22.24 -6.16 O 22.25 -7.55 C:28001 23.48 -8.24 O 23.44 -5.44 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 33 34 1 34 35 1 34 36 2 7 37 1 37 38 1 38 39 1 38 40 2 27 41 -1 41 42 1 42 43 1 41 44 2', '44 48 H 19.79 -6.05 H 14.82 -10.13 H 16.13 -7.90 C 20.22 -1.45 C 21.85 -1.46 C 12.83 -10.95 C 14.31 -11.00 C 18.60 -8.34 C 17.35 -6.18 C 14.82 -6.18 C 17.34 -4.79 C 16.10 -5.47 C 22.26 -3.35 C 22.26 -4.79 C 21.02 -6.88 C 16.10 -9.76 C 19.79 -7.61 C 17.34 -9.06 C 12.40 -7.61 C 19.79 -3.35 C 18.58 -5.47 C 12.40 -9.06 C 13.60 -6.88 C 21.02 -2.62 C 13.60 -9.76 C 19.79 -4.79 C 21.02 -5.47 C 14.82 -9.06 C 16.10 -6.88 C 18.58 -6.88 C 17.34 -7.61 C 14.82 -7.61 O 11.22 -9.80 C 9.98 -9.15 C 8.80 -9.89 O 10.01 -7.75 O 13.62 -12.21 C 14.31 -13.43 C 13.62 -14.64 O 15.71 -13.42 C 22.24 -6.16 O 22.25 -7.55 C 23.48 -8.24 O 23.44 -5.44 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 33 34 1 34 35 1 34 36 2 7 37 1 37 38 1 38 39 1 38 40 2 27 41 -1 41 42 1 42 43 1 41 44 2', '44 48 H 19.79 -6.05 H 14.82 -10.13 H 16.13 -7.90 C:24 20.22 -1.45 C:33 21.85 -1.46 C:13 12.83 -10.95 C:65 14.31 -11.00 C:26 18.60 -8.34 C:17 17.35 -6.18 C:16 14.82 -6.18 C:122 17.34 -4.79 C:23 16.10 -5.47 C:34 22.26 -3.35 C:33 22.26 -4.79 C:23 21.02 -6.88 C:18 16.10 -9.76 C:28 19.79 -7.61 C:32 17.34 -9.06 C:23 12.40 -7.61 C:46 19.79 -3.35 C:144 18.58 -5.47 C:74 12.40 -9.06 C:38 13.60 -6.88 C:31 21.02 -2.62 C:41 13.60 -9.76 C:41 19.79 -4.79 C:47 21.02 -5.47 C:48 14.82 -9.06 C:48 16.10 -6.88 C:42 18.58 -6.88 C:39 17.34 -7.61 C:37 14.82 -7.61 O 11.22 -9.80 C 9.98 -9.15 C 8.80 -9.89 O 10.01 -7.75 O 13.62 -12.21 C 14.31 -13.43 C 13.62 -14.64 O 15.71 -13.42 C:178 22.24 -6.16 O 22.25 -7.55 C 23.48 -8.24 O 23.44 -5.44 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 33 34 1 34 35 1 34 36 2 7 37 1 37 38 1 38 39 1 38 40 2 27 41 -1 41 42 1 42 43 1 41 44 2', 'C35H54O6', 570.395, 'C', 'A-147', 2285, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3846, 'Gypsogenic acid', '3b-Hydroxyolean-12-en-23,28-dioic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]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])([C:23](=O)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)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@]3([H])CC[C@]45C', '[H][C@@:42]12[CH2:47][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:33][C@:47]1([C:180](=O)O)[CH2:24][CH2:28][C@:42]5([CH3:26])[C:145]2=[CH:122][CH2:24][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:28][C@H:75](O)[C@@:52]([CH3:12])([C:181](=O)O)[C@:54]3([H])[CH2:22][CH2:33][C@:40]45[CH3:17]', '38 42 H 18.61 -7.28 H 13.64 -11.36 H 14.95 -9.13 C:30 19.04 -2.68 C:29 20.67 -2.69 C:24 11.65 -12.18 C:23 13.13 -12.23 C:27 17.42 -9.57 C:26 16.17 -7.41 C:25 13.64 -7.41 C:12 16.16 -6.02 C:11 14.92 -6.70 C:21 21.08 -4.58 C:22 21.08 -6.02 C:16 19.84 -8.11 C:6 14.92 -10.99 C:15 18.61 -8.84 C:7 16.16 -10.29 C:2 11.22 -8.84 C:19 18.61 -4.58 C:13 17.40 -6.70 C:3 11.22 -10.29 C:1 12.42 -8.11 C:20 19.84 -3.85 C:4 12.42 -10.99 C:18 18.61 -6.02 C:17 19.84 -6.70 C:5 13.64 -10.29 C:9 14.92 -8.11 C:14 17.40 -8.11 C:8 16.16 -8.84 C:10 13.64 -8.84 O 10.04 -11.03 O 12.44 -13.44 C:28 21.06 -7.39 O 21.07 -8.78 O 22.26 -6.67 O 14.53 -12.26 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 7 34 1 27 35 -1 35 36 1 35 37 2 7 38 2', '38 42 H 18.61 -7.28 H 13.64 -11.36 H 14.95 -9.13 C 19.04 -2.68 C 20.67 -2.69 C 11.65 -12.18 C 13.13 -12.23 C 17.42 -9.57 C 16.17 -7.41 C 13.64 -7.41 C 16.16 -6.02 C 14.92 -6.70 C 21.08 -4.58 C 21.08 -6.02 C 19.84 -8.11 C 14.92 -10.99 C 18.61 -8.84 C 16.16 -10.29 C 11.22 -8.84 C 18.61 -4.58 C 17.40 -6.70 C 11.22 -10.29 C 12.42 -8.11 C 19.84 -3.85 C 12.42 -10.99 C 18.61 -6.02 C 19.84 -6.70 C 13.64 -10.29 C 14.92 -8.11 C 17.40 -8.11 C 16.16 -8.84 C 13.64 -8.84 O 10.04 -11.03 O 12.44 -13.44 C 21.06 -7.39 O 21.07 -8.78 O 22.26 -6.67 O 14.53 -12.26 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 7 34 1 27 35 -1 35 36 1 35 37 2 7 38 2', '38 42 H 18.61 -7.28 H 13.64 -11.36 H 14.95 -9.13 C:24 19.04 -2.68 C:33 20.67 -2.69 C:12 11.65 -12.18 C:181 13.13 -12.23 C:26 17.42 -9.57 C:17 16.17 -7.41 C:16 13.64 -7.41 C:122 16.16 -6.02 C:24 14.92 -6.70 C:34 21.08 -4.58 C:33 21.08 -6.02 C:24 19.84 -8.11 C:22 14.92 -10.99 C:28 18.61 -8.84 C:33 16.16 -10.29 C:28 11.22 -8.84 C:47 18.61 -4.58 C:145 17.40 -6.70 C:75 11.22 -10.29 C:39 12.42 -8.11 C:31 19.84 -3.85 C:52 12.42 -10.99 C:42 18.61 -6.02 C:47 19.84 -6.70 C:54 13.64 -10.29 C:48 14.92 -8.11 C:42 17.40 -8.11 C:40 16.16 -8.84 C:37 13.64 -8.84 O 10.04 -11.03 O 12.44 -13.44 C:180 21.06 -7.39 O 21.07 -8.78 O 22.26 -6.67 O 14.53 -12.26 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 -1 7 34 1 27 35 -1 35 36 1 35 37 2 7 38 2', 'C30H46O5', 486.342, 'C', 'A-148', 512, '', '', '3', 1, NULL, NULL),
(3847, 'Gypsogenic acid methyl ester', 'Methyl-3b-hydroxy-23-oxo-olean-12-en-28-oate', '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[CH3:28001])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@:4]([CH3:24])([CH:23]=O)[C@@H:3](O)[CH2:2][CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(C)CC[C@]1(C(=O)OC)CC[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@](C)(C=O)[C@@H](O)CC[C@@]45C', '[H][C@@:41]12[CH2:46][C@:31]([CH3:24])([CH3:33])[CH2:34][CH2:32][C@:47]1([C:178](=O)O[CH3:9999])[CH2:23][CH2:28][C@:42]3([CH3:26])[C:144]2=[CH:122][CH2:23][C@@:48]5([H])[C@@:40]3([CH3:17])[CH2:32][CH2:21][C@@:48]4([H])[C@:55]([CH3:9])([CH:207]=O)[C@@H:72](O)[CH2:26][CH2:38][C@@:36]45[CH3:16]', '38 42 H 18.55 -7.90 H 14.89 -9.74 H 13.58 -11.97 C:29 20.61 -3.31 C:30 18.98 -3.30 C:27 17.36 -10.18 C:25 13.58 -8.03 C:26 16.11 -8.03 C:24 11.59 -12.79 O 14.47 -12.87 O 22.20 -7.29 O 21.01 -9.40 O 9.98 -11.64 C:12 16.10 -6.64 C:2 11.16 -9.45 C:11 14.86 -7.32 C:21 21.02 -5.20 C:1 12.36 -8.73 C:6 14.86 -11.60 C:15 18.55 -9.45 C:7 16.10 -10.90 C:22 21.02 -6.64 C:16 19.78 -8.73 C:19 18.55 -5.20 C:23 13.07 -12.84 C:28 21.00 -8.01 C:13 17.34 -7.32 C:3 11.16 -10.90 C:20 19.78 -4.47 C:18 18.55 -6.64 C:9 14.86 -8.73 C:5 13.58 -10.90 C:14 17.34 -8.73 C:10 13.58 -9.45 C:8 16.10 -9.45 C:4 12.36 -11.60 C:17 19.78 -7.32 C:28001 22.23 -10.07 30 1 -1 31 2 -2 32 3 -2 29 4 -2 29 5 -1 33 6 -2 34 7 -1 35 8 -1 36 9 -1 10 25 2 11 26 2 12 26 1 28 13 -1 14 16 1 14 27 2 15 18 1 15 28 1 16 31 1 17 22 1 17 29 1 18 34 1 19 21 1 19 32 1 20 23 1 20 33 1 21 35 1 22 37 1 23 37 1 24 29 1 24 30 1 36 25 -2 37 26 -1 27 30 1 27 33 1 28 36 1 30 37 1 31 34 1 31 35 1 32 34 1 32 36 1 33 35 1 12 38 1', '38 42 H 18.55 -7.90 H 14.89 -9.74 H 13.58 -11.97 C 20.61 -3.31 C 18.98 -3.30 C 17.36 -10.18 C 13.58 -8.03 C 16.11 -8.03 C 11.59 -12.79 O 14.47 -12.87 O 22.20 -7.29 O 21.01 -9.40 O 9.98 -11.64 C 16.10 -6.64 C 11.16 -9.45 C 14.86 -7.32 C 21.02 -5.20 C 12.36 -8.73 C 14.86 -11.60 C 18.55 -9.45 C 16.10 -10.90 C 21.02 -6.64 C 19.78 -8.73 C 18.55 -5.20 C 13.07 -12.84 C 21.00 -8.01 C 17.34 -7.32 C 11.16 -10.90 C 19.78 -4.47 C 18.55 -6.64 C 14.86 -8.73 C 13.58 -10.90 C 17.34 -8.73 C 13.58 -9.45 C 16.10 -9.45 C 12.36 -11.60 C 19.78 -7.32 C 22.23 -10.07 30 1 -1 31 2 -2 32 3 -2 29 4 -2 29 5 -1 33 6 -2 34 7 -1 35 8 -1 36 9 -1 10 25 2 11 26 2 12 26 1 28 13 -1 14 16 1 14 27 2 15 18 1 15 28 1 16 31 1 17 22 1 17 29 1 18 34 1 19 21 1 19 32 1 20 23 1 20 33 1 21 35 1 22 37 1 23 37 1 24 29 1 24 30 1 36 25 -2 37 26 -1 27 30 1 27 33 1 28 36 1 30 37 1 31 34 1 31 35 1 32 34 1 32 36 1 33 35 1 12 38 1', '38 42 H 18.55 -7.90 H 14.89 -9.74 H 13.58 -11.97 C:33 20.61 -3.31 C:24 18.98 -3.30 C:26 17.36 -10.18 C:16 13.58 -8.03 C:17 16.11 -8.03 C:9 11.59 -12.79 O 14.47 -12.87 O 22.20 -7.29 O 21.01 -9.40 O 9.98 -11.64 C:122 16.10 -6.64 C:26 11.16 -9.45 C:23 14.86 -7.32 C:34 21.02 -5.20 C:38 12.36 -8.73 C:21 14.86 -11.60 C:28 18.55 -9.45 C:32 16.10 -10.90 C:32 21.02 -6.64 C:23 19.78 -8.73 C:46 18.55 -5.20 C:207 13.07 -12.84 C:178 21.00 -8.01 C:144 17.34 -7.32 C:72 11.16 -10.90 C:31 19.78 -4.47 C:41 18.55 -6.64 C:48 14.86 -8.73 C:48 13.58 -10.90 C:42 17.34 -8.73 C:36 13.58 -9.45 C:40 16.10 -9.45 C:55 12.36 -11.60 C:47 19.78 -7.32 C 22.23 -10.07 30 1 -1 31 2 -2 32 3 -2 29 4 -2 29 5 -1 33 6 -2 34 7 -1 35 8 -1 36 9 -1 10 25 2 11 26 2 12 26 1 28 13 -1 14 16 1 14 27 2 15 18 1 15 28 1 16 31 1 17 22 1 17 29 1 18 34 1 19 21 1 19 32 1 20 23 1 20 33 1 21 35 1 22 37 1 23 37 1 24 29 1 24 30 1 36 25 -2 37 26 -1 27 30 1 27 33 1 28 36 1 30 37 1 31 34 1 31 35 1 32 34 1 32 36 1 33 35 1 12 38 1', 'C31H48O4', 484.353, 'C', 'A-149', 2285, '', '', '3', 1, NULL, NULL),
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(3857, '', '28,29-Diacetoxyolean-12-en-3-one', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH2:29]O[C:29001]([CH3:29002])=O)[CH2:21][CH2:22][C@:17]1([CH2:28]O[C:28001]([CH3:28002])=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: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)(COC(C)=O)CC[C@]1(COC(C)=O)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CCC(=O)[C@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:42]12[CH2:41][C@:34]([CH3:19])([CH2:75]O[C:9999]([CH3:9999])=O)[CH2:29][CH2:30][C@:36]1([CH2:70]O[C:9999]([CH3:9999])=O)[CH2:22][CH2:26][C@:42]5([CH3:26])[C:143]2=[CH:123][CH2:24][C@:47]4([H])[C@@:37]3([CH3:15])[CH2:39][CH2:35][C:218](=O)[C@:48]([CH3:27])([CH3:22])[C@:55]3([H])[CH2:20][CH2:32][C@:40]45[CH3:17]', '42 46 H 17.62 -9.02 H 12.65 -13.09 H 13.94 -10.86 C:30 18.05 -4.41 C:29 19.67 -4.42 C:24 10.65 -13.92 C:23 12.14 -13.97 C:27 16.41 -11.30 C:26 15.16 -9.15 C:25 12.65 -9.15 C:12 15.15 -7.75 C:11 13.91 -8.44 C:21 20.08 -6.31 C:22 20.08 -7.75 C:16 18.85 -9.84 C:6 13.91 -12.72 C:15 17.62 -10.57 C:7 15.15 -12.02 C:2 10.22 -10.57 C:19 17.62 -6.31 C:13 16.39 -8.44 C:3 10.22 -12.02 C:1 11.42 -9.84 C:20 18.85 -5.58 C:4 11.42 -12.72 C:18 17.62 -7.75 C:17 18.85 -8.44 C:5 12.65 -12.02 C:9 13.91 -9.84 C:14 16.39 -9.84 C:8 15.15 -10.57 C:10 12.65 -10.57 O 9.03 -12.77 C:28 20.06 -9.13 O 20.08 -10.52 C:28001 21.30 -11.20 C:28002 21.32 -12.60 O 22.50 -10.49 O 21.06 -4.56 C:29001 21.88 -3.43 C:29002 23.27 -3.57 O 21.30 -2.15 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 2 27 34 -1 34 35 1 35 36 1 36 37 1 36 38 2 5 39 1 39 40 1 40 41 1 40 42 2', '42 46 H 17.62 -9.02 H 12.65 -13.09 H 13.94 -10.86 C 18.05 -4.41 C 19.67 -4.42 C 10.65 -13.92 C 12.14 -13.97 C 16.41 -11.30 C 15.16 -9.15 C 12.65 -9.15 C 15.15 -7.75 C 13.91 -8.44 C 20.08 -6.31 C 20.08 -7.75 C 18.85 -9.84 C 13.91 -12.72 C 17.62 -10.57 C 15.15 -12.02 C 10.22 -10.57 C 17.62 -6.31 C 16.39 -8.44 C 10.22 -12.02 C 11.42 -9.84 C 18.85 -5.58 C 11.42 -12.72 C 17.62 -7.75 C 18.85 -8.44 C 12.65 -12.02 C 13.91 -9.84 C 16.39 -9.84 C 15.15 -10.57 C 12.65 -10.57 O 9.03 -12.77 C 20.06 -9.13 O 20.08 -10.52 C 21.30 -11.20 C 21.32 -12.60 O 22.50 -10.49 O 21.06 -4.56 C 21.88 -3.43 C 23.27 -3.57 O 21.30 -2.15 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 2 27 34 -1 34 35 1 35 36 1 36 37 1 36 38 2 5 39 1 39 40 1 40 41 1 40 42 2', '42 46 H 17.62 -9.02 H 12.65 -13.09 H 13.94 -10.86 C:19 18.05 -4.41 C:75 19.67 -4.42 C:22 10.65 -13.92 C:27 12.14 -13.97 C:26 16.41 -11.30 C:17 15.16 -9.15 C:15 12.65 -9.15 C:123 15.15 -7.75 C:24 13.91 -8.44 C:29 20.08 -6.31 C:30 20.08 -7.75 C:22 18.85 -9.84 C:20 13.91 -12.72 C:26 17.62 -10.57 C:32 15.15 -12.02 C:35 10.22 -10.57 C:41 17.62 -6.31 C:143 16.39 -8.44 C:218 10.22 -12.02 C:39 11.42 -9.84 C:34 18.85 -5.58 C:48 11.42 -12.72 C:42 17.62 -7.75 C:36 18.85 -8.44 C:55 12.65 -12.02 C:47 13.91 -9.84 C:42 16.39 -9.84 C:40 15.15 -10.57 C:37 12.65 -10.57 O 9.03 -12.77 C:70 20.06 -9.13 O 20.08 -10.52 C 21.30 -11.20 C 21.32 -12.60 O 22.50 -10.49 O 21.06 -4.56 C 21.88 -3.43 C 23.27 -3.57 O 21.30 -2.15 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 22 33 2 27 34 -1 34 35 1 35 36 1 36 37 1 36 38 2 5 39 1 39 40 1 40 41 1 40 42 2', 'C34H52O5', 540.385, 'C', 'A-165', 743, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3858, '3-O-acetyl-3-epi-mesembryanthe-moidigenic acid', '3a-Acetoxy-29-hydroxyolean-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH2:29]O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@:4]([CH3:24])([CH3:23])[C@H:3](O[C:3001]([CH3:3002])=O)[CH2:2][CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(CO)CC[C@]1(C(=O)O)CC[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@](C)(C)[C@H](OC(C)=O)CC[C@@]45C', '[H][C@@:40]12[CH2:40][C@:36]([CH3:19])([CH2:74]O)[CH2:32][CH2:33][C@:47]1([C:179](=O)O)[CH2:23][CH2:28][C@:42]3([CH3:26])[C:143]2=[CH:123][CH2:23][C@@:48]5([H])[C@@:40]3([CH3:17])[CH2:33][CH2:18][C@@:50]4([H])[C@:37]([CH3:22])([CH3:28])[C@H:78](O[C:9999]([CH3:9999])=O)[CH2:23][CH2:34][C@@:37]45[CH3:15]', '40 44 H 19.78 -7.89 H 14.81 -11.95 H 16.11 -9.73 C:23 14.30 -12.83 C:24 12.82 -12.78 C:30 20.21 -3.29 C:27 18.58 -10.17 C:25 14.81 -8.02 C:26 17.33 -8.02 C:12 17.32 -6.62 C:11 16.08 -7.31 C:2 12.39 -9.44 C:21 22.25 -5.18 C:6 16.08 -11.58 C:1 13.58 -8.72 C:15 19.78 -9.44 C:7 17.32 -10.88 C:22 22.25 -6.62 C:16 21.01 -8.72 C:29 21.84 -3.30 C:28 22.23 -8.00 C:19 19.78 -5.18 O 23.23 -3.44 O 22.25 -9.39 C:3 12.39 -10.88 C:13 18.56 -7.31 C:4 13.58 -11.58 C:20 21.01 -4.46 C:18 19.78 -6.62 C:5 14.81 -10.88 C:9 16.08 -8.72 C:14 18.56 -8.72 C:10 14.81 -9.44 C:8 17.32 -9.44 C:17 21.01 -7.31 O 11.20 -11.63 C:3001 9.96 -10.97 C:3002 8.79 -11.71 O 9.94 -9.57 O 23.43 -7.29 29 1 -1 30 2 -2 31 3 -2 27 4 -2 27 5 -1 28 6 -1 32 7 -2 33 8 -1 34 9 -1 10 11 1 10 26 2 11 31 1 12 15 1 12 25 1 13 18 1 13 28 1 14 17 1 14 30 1 15 33 1 16 19 1 16 32 1 17 34 1 18 35 1 19 35 1 20 23 1 28 20 -2 21 24 1 35 21 -1 22 28 1 22 29 1 25 27 1 26 29 1 26 32 1 27 30 1 29 35 1 30 33 1 31 33 1 31 34 1 32 34 1 25 36 -2 36 37 1 37 38 1 37 39 2 21 40 2', '40 44 H 19.78 -7.89 H 14.81 -11.95 H 16.11 -9.73 C 14.30 -12.83 C 12.82 -12.78 C 20.21 -3.29 C 18.58 -10.17 C 14.81 -8.02 C 17.33 -8.02 C 17.32 -6.62 C 16.08 -7.31 C 12.39 -9.44 C 22.25 -5.18 C 16.08 -11.58 C 13.58 -8.72 C 19.78 -9.44 C 17.32 -10.88 C 22.25 -6.62 C 21.01 -8.72 C 21.84 -3.30 C 22.23 -8.00 C 19.78 -5.18 O 23.23 -3.44 O 22.25 -9.39 C 12.39 -10.88 C 18.56 -7.31 C 13.58 -11.58 C 21.01 -4.46 C 19.78 -6.62 C 14.81 -10.88 C 16.08 -8.72 C 18.56 -8.72 C 14.81 -9.44 C 17.32 -9.44 C 21.01 -7.31 O 11.20 -11.63 C 9.96 -10.97 C 8.79 -11.71 O 9.94 -9.57 O 23.43 -7.29 29 1 -1 30 2 -2 31 3 -2 27 4 -2 27 5 -1 28 6 -1 32 7 -2 33 8 -1 34 9 -1 10 11 1 10 26 2 11 31 1 12 15 1 12 25 1 13 18 1 13 28 1 14 17 1 14 30 1 15 33 1 16 19 1 16 32 1 17 34 1 18 35 1 19 35 1 20 23 1 28 20 -2 21 24 1 35 21 -1 22 28 1 22 29 1 25 27 1 26 29 1 26 32 1 27 30 1 29 35 1 30 33 1 31 33 1 31 34 1 32 34 1 25 36 -2 36 37 1 37 38 1 37 39 2 21 40 2', '40 44 H 19.78 -7.89 H 14.81 -11.95 H 16.11 -9.73 C:28 14.30 -12.83 C:22 12.82 -12.78 C:19 20.21 -3.29 C:26 18.58 -10.17 C:15 14.81 -8.02 C:17 17.33 -8.02 C:123 17.32 -6.62 C:23 16.08 -7.31 C:23 12.39 -9.44 C:32 22.25 -5.18 C:18 16.08 -11.58 C:34 13.58 -8.72 C:28 19.78 -9.44 C:33 17.32 -10.88 C:33 22.25 -6.62 C:23 21.01 -8.72 C:74 21.84 -3.30 C:179 22.23 -8.00 C:40 19.78 -5.18 O 23.23 -3.44 O 22.25 -9.39 C:78 12.39 -10.88 C:143 18.56 -7.31 C:37 13.58 -11.58 C:36 21.01 -4.46 C:40 19.78 -6.62 C:50 14.81 -10.88 C:48 16.08 -8.72 C:42 18.56 -8.72 C:37 14.81 -9.44 C:40 17.32 -9.44 C:47 21.01 -7.31 O 11.20 -11.63 C 9.96 -10.97 C 8.79 -11.71 O 9.94 -9.57 O 23.43 -7.29 29 1 -1 30 2 -2 31 3 -2 27 4 -2 27 5 -1 28 6 -1 32 7 -2 33 8 -1 34 9 -1 10 11 1 10 26 2 11 31 1 12 15 1 12 25 1 13 18 1 13 28 1 14 17 1 14 30 1 15 33 1 16 19 1 16 32 1 17 34 1 18 35 1 19 35 1 20 23 1 28 20 -2 21 24 1 35 21 -1 22 28 1 22 29 1 25 27 1 26 29 1 26 32 1 27 30 1 29 35 1 30 33 1 31 33 1 31 34 1 32 34 1 25 36 -2 36 37 1 37 38 1 37 39 2 21 40 2', 'C32H50O5', 514.363, 'C', 'A-166', 950, '', '', '3', 1, NULL, NULL),
(3859, '', 'Methyl-3b,29-dihydroxyolean-28-oate', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH2:29]O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[CH2:2][CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(CO)CC[C@]1(C(=O)OC)CC[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@@](C)(C)[C@@H](O)CC[C@@]45C', '[H][C@@:40]12[CH2:40][C@:36]([CH3:19])([CH2:74]O)[CH2:28][CH2:32][C@:47]1([C:178](=O)O[CH3:9999])[CH2:23][CH2:27][C@:42]3([CH3:26])[C:143]2=[CH:123][CH2:23][C@@:48]5([H])[C@@:39]3([CH3:17])[CH2:33][CH2:18][C@@:55]4([H])[C@@:38]([CH3:28])([CH3:16])[C@@H:79](O)[CH2:28][CH2:39][C@@:37]45[CH3:15]', '38 42 H 18.56 -7.90 H 13.59 -11.96 H 14.89 -9.74 C:24 11.60 -12.79 C:23 13.08 -12.84 C:30 18.99 -3.29 C:27 17.36 -10.18 C:26 16.11 -8.03 C:25 13.59 -8.03 O 22.22 -7.30 O 22.02 -3.44 O 21.04 -9.40 C:12 16.10 -6.63 C:29 20.63 -3.30 C:2 11.17 -9.45 C:11 14.86 -7.32 C:1 12.36 -8.73 C:21 21.04 -5.18 C:15 18.56 -9.45 C:6 14.86 -11.59 C:7 16.10 -10.89 C:22 21.04 -6.63 C:16 19.80 -8.73 C:19 18.56 -5.18 O 9.98 -11.64 C:28 21.02 -8.01 C:13 17.34 -7.32 C:3 11.17 -10.89 C:4 12.36 -11.59 C:20 19.80 -4.46 C:18 18.56 -6.63 C:14 17.34 -8.73 C:5 13.59 -10.89 C:9 14.86 -8.73 C:8 16.10 -9.45 C:10 13.59 -9.45 C:17 19.80 -7.32 C:28001 22.26 -10.09 31 1 -1 33 2 -2 34 3 -2 29 4 -1 29 5 -2 30 6 -1 32 7 -2 35 8 -1 36 9 -1 10 26 2 11 14 1 12 26 1 13 16 1 13 27 2 30 14 -2 15 17 1 15 28 1 16 34 1 17 36 1 18 22 1 18 30 1 19 23 1 19 32 1 20 21 1 20 33 1 21 35 1 22 37 1 23 37 1 24 30 1 24 31 1 28 25 -1 37 26 -1 27 31 1 27 32 1 28 29 1 29 33 1 31 37 1 32 35 1 33 36 1 34 35 1 34 36 1 12 38 1', '38 42 H 18.56 -7.90 H 13.59 -11.96 H 14.89 -9.74 C 11.60 -12.79 C 13.08 -12.84 C 18.99 -3.29 C 17.36 -10.18 C 16.11 -8.03 C 13.59 -8.03 O 22.22 -7.30 O 22.02 -3.44 O 21.04 -9.40 C 16.10 -6.63 C 20.63 -3.30 C 11.17 -9.45 C 14.86 -7.32 C 12.36 -8.73 C 21.04 -5.18 C 18.56 -9.45 C 14.86 -11.59 C 16.10 -10.89 C 21.04 -6.63 C 19.80 -8.73 C 18.56 -5.18 O 9.98 -11.64 C 21.02 -8.01 C 17.34 -7.32 C 11.17 -10.89 C 12.36 -11.59 C 19.80 -4.46 C 18.56 -6.63 C 17.34 -8.73 C 13.59 -10.89 C 14.86 -8.73 C 16.10 -9.45 C 13.59 -9.45 C 19.80 -7.32 C 22.26 -10.09 31 1 -1 33 2 -2 34 3 -2 29 4 -1 29 5 -2 30 6 -1 32 7 -2 35 8 -1 36 9 -1 10 26 2 11 14 1 12 26 1 13 16 1 13 27 2 30 14 -2 15 17 1 15 28 1 16 34 1 17 36 1 18 22 1 18 30 1 19 23 1 19 32 1 20 21 1 20 33 1 21 35 1 22 37 1 23 37 1 24 30 1 24 31 1 28 25 -1 37 26 -1 27 31 1 27 32 1 28 29 1 29 33 1 31 37 1 32 35 1 33 36 1 34 35 1 34 36 1 12 38 1', '38 42 H 18.56 -7.90 H 13.59 -11.96 H 14.89 -9.74 C:16 11.60 -12.79 C:28 13.08 -12.84 C:19 18.99 -3.29 C:26 17.36 -10.18 C:17 16.11 -8.03 C:15 13.59 -8.03 O 22.22 -7.30 O 22.02 -3.44 O 21.04 -9.40 C:123 16.10 -6.63 C:74 20.63 -3.30 C:28 11.17 -9.45 C:23 14.86 -7.32 C:39 12.36 -8.73 C:28 21.04 -5.18 C:27 18.56 -9.45 C:18 14.86 -11.59 C:33 16.10 -10.89 C:32 21.04 -6.63 C:23 19.80 -8.73 C:40 18.56 -5.18 O 9.98 -11.64 C:178 21.02 -8.01 C:143 17.34 -7.32 C:79 11.17 -10.89 C:38 12.36 -11.59 C:36 19.80 -4.46 C:40 18.56 -6.63 C:42 17.34 -8.73 C:55 13.59 -10.89 C:48 14.86 -8.73 C:39 16.10 -9.45 C:37 13.59 -9.45 C:47 19.80 -7.32 C 22.26 -10.09 31 1 -1 33 2 -2 34 3 -2 29 4 -1 29 5 -2 30 6 -1 32 7 -2 35 8 -1 36 9 -1 10 26 2 11 14 1 12 26 1 13 16 1 13 27 2 30 14 -2 15 17 1 15 28 1 16 34 1 17 36 1 18 22 1 18 30 1 19 23 1 19 32 1 20 21 1 20 33 1 21 35 1 22 37 1 23 37 1 24 30 1 24 31 1 28 25 -1 37 26 -1 27 31 1 27 32 1 28 29 1 29 33 1 31 37 1 32 35 1 33 36 1 34 35 1 34 36 1 12 38 1', 'C31H50O4', 486.353, 'C', 'A-167', 34, '', '', '3', 1, NULL, NULL),
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(3867, 'Methyl-3-keto-serjanate', 'Dimethyl-olean-12-en-3-on-28,30-dioate', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([C:30](=O)O[CH3:30001])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[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: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(=O)OC)CC[C@]1(C(=O)OC)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CCC(=O)[C@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:43]12[CH2:42][C@@:44]([CH3:28])([C:177](=O)O[CH3:9999])[CH2:30][CH2:34][C@:46]1([C:176](=O)O[CH3:9999])[CH2:23][CH2:22][C@:42]5([CH3:26])[C:143]2=[CH:123][CH2:23][C@:47]4([H])[C@@:37]3([CH3:15])[CH2:39][CH2:34][C:217](=O)[C@:47]([CH3:27])([CH3:21])[C@:51]3([H])[CH2:20][CH2:32][C@:39]45[CH3:17]', '40 44 H 18.62 -9.12 H 14.93 -10.97 H 13.63 -13.19 C:30001 18.87 -2.11 C:28001 22.28 -11.33 C:24 11.65 -14.02 C:23 13.12 -14.07 C:29 20.68 -4.53 C:27 17.40 -11.41 C:25 13.63 -9.25 C:26 16.16 -9.25 O 17.65 -4.52 O 22.27 -8.53 C:12 16.15 -7.86 C:11 14.90 -8.55 C:2 11.22 -10.68 C:21 21.08 -6.42 C:1 12.42 -9.95 C:6 14.90 -12.82 C:15 18.62 -10.68 C:7 16.15 -12.13 C:22 21.08 -7.86 C:16 19.85 -9.95 C:19 18.62 -6.42 O 19.66 -3.27 O 21.07 -10.63 O 10.03 -12.87 C:30 19.05 -4.52 C:28 21.07 -9.23 C:13 17.38 -8.55 C:3 11.22 -12.13 C:4 12.42 -12.82 C:20 19.85 -5.69 C:18 18.62 -7.86 C:9 14.90 -9.95 C:5 13.63 -12.13 C:14 17.38 -9.95 C:10 13.63 -10.68 C:8 16.15 -10.68 C:17 19.85 -8.55 34 1 -1 35 2 -2 36 3 -2 4 25 1 5 26 1 32 6 -1 32 7 -2 33 8 -2 37 9 -2 38 10 -1 39 11 -1 12 28 2 13 29 2 14 15 1 14 30 2 15 35 1 16 18 1 16 31 1 17 22 1 17 33 1 18 38 1 19 21 1 19 36 1 20 23 1 20 37 1 21 39 1 22 40 1 23 40 1 24 33 1 24 34 1 25 28 1 26 29 1 27 31 2 33 28 -1 40 29 -1 30 34 1 30 37 1 31 32 1 32 36 1 34 40 1 35 38 1 35 39 1 36 38 1 37 39 1', '40 44 H 18.62 -9.12 H 14.93 -10.97 H 13.63 -13.19 C 18.87 -2.11 C 22.28 -11.33 C 11.65 -14.02 C 13.12 -14.07 C 20.68 -4.53 C 17.40 -11.41 C 13.63 -9.25 C 16.16 -9.25 O 17.65 -4.52 O 22.27 -8.53 C 16.15 -7.86 C 14.90 -8.55 C 11.22 -10.68 C 21.08 -6.42 C 12.42 -9.95 C 14.90 -12.82 C 18.62 -10.68 C 16.15 -12.13 C 21.08 -7.86 C 19.85 -9.95 C 18.62 -6.42 O 19.66 -3.27 O 21.07 -10.63 O 10.03 -12.87 C 19.05 -4.52 C 21.07 -9.23 C 17.38 -8.55 C 11.22 -12.13 C 12.42 -12.82 C 19.85 -5.69 C 18.62 -7.86 C 14.90 -9.95 C 13.63 -12.13 C 17.38 -9.95 C 13.63 -10.68 C 16.15 -10.68 C 19.85 -8.55 34 1 -1 35 2 -2 36 3 -2 4 25 1 5 26 1 32 6 -1 32 7 -2 33 8 -2 37 9 -2 38 10 -1 39 11 -1 12 28 2 13 29 2 14 15 1 14 30 2 15 35 1 16 18 1 16 31 1 17 22 1 17 33 1 18 38 1 19 21 1 19 36 1 20 23 1 20 37 1 21 39 1 22 40 1 23 40 1 24 33 1 24 34 1 25 28 1 26 29 1 27 31 2 33 28 -1 40 29 -1 30 34 1 30 37 1 31 32 1 32 36 1 34 40 1 35 38 1 35 39 1 36 38 1 37 39 1', '40 44 H 18.62 -9.12 H 14.93 -10.97 H 13.63 -13.19 C 18.87 -2.11 C 22.28 -11.33 C:21 11.65 -14.02 C:27 13.12 -14.07 C:28 20.68 -4.53 C:26 17.40 -11.41 C:15 13.63 -9.25 C:17 16.16 -9.25 O 17.65 -4.52 O 22.27 -8.53 C:123 16.15 -7.86 C:23 14.90 -8.55 C:34 11.22 -10.68 C:30 21.08 -6.42 C:39 12.42 -9.95 C:20 14.90 -12.82 C:22 18.62 -10.68 C:32 16.15 -12.13 C:34 21.08 -7.86 C:23 19.85 -9.95 C:42 18.62 -6.42 O 19.66 -3.27 O 21.07 -10.63 O 10.03 -12.87 C:177 19.05 -4.52 C:176 21.07 -9.23 C:143 17.38 -8.55 C:217 11.22 -12.13 C:47 12.42 -12.82 C:44 19.85 -5.69 C:43 18.62 -7.86 C:47 14.90 -9.95 C:51 13.63 -12.13 C:42 17.38 -9.95 C:37 13.63 -10.68 C:39 16.15 -10.68 C:46 19.85 -8.55 34 1 -1 35 2 -2 36 3 -2 4 25 1 5 26 1 32 6 -1 32 7 -2 33 8 -2 37 9 -2 38 10 -1 39 11 -1 12 28 2 13 29 2 14 15 1 14 30 2 15 35 1 16 18 1 16 31 1 17 22 1 17 33 1 18 38 1 19 21 1 19 36 1 20 23 1 20 37 1 21 39 1 22 40 1 23 40 1 24 33 1 24 34 1 25 28 1 26 29 1 27 31 2 33 28 -1 40 29 -1 30 34 1 30 37 1 31 32 1 32 36 1 34 40 1 35 38 1 35 39 1 36 38 1 37 39 1', 'C32H48O5', 512.363, 'C', 'A-178', 95, '', '', '3', 1, NULL, NULL),
(3868, 'Asterogenic acid methyl ester', 'Methyl-2b,3b,16a-trihydroxyolean-12-en-28-oate', '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[CH3:28001])[C@H:16](O)[CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O)[C@@H:2](O)[CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(C)CC[C@]1(C(=O)OC)[C@H](O)C[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@](C)(C)[C@@H](O)[C@@H](O)C[C@@]45C', '[H][C@@:41]12[CH2:47][C@:31]([CH3:25])([CH3:33])[CH2:36][CH2:33][C@:49]1([C:178](=O)O[CH3:9999])[C@H:74](O)[CH2:36][C@:42]3([CH3:27])[C:144]2=[CH:123][CH2:24][C@@:48]5([H])[C@@:40]3([CH3:17])[CH2:34][CH2:19][C@@:56]4([H])[C@:39]([CH3:18])([CH3:30])[C@@H:78](O)[C@@H:71](O)[CH2:45][C@@:37]45[CH3:17]', '39 43 H 18.62 -7.89 H 13.63 -11.96 H 14.93 -9.74 C:28001 22.28 -10.10 C:23 13.12 -12.84 C:24 11.65 -12.79 C:29 20.68 -3.30 C:27 17.40 -10.18 C:25 13.63 -8.02 C:26 16.16 -8.02 O 22.27 -7.30 C:12 16.15 -6.63 C:11 14.90 -7.32 C:2 11.22 -9.45 C:21 21.08 -5.19 C:6 14.90 -11.59 C:1 12.42 -8.72 C:15 18.62 -9.45 C:7 16.15 -10.90 C:22 21.08 -6.63 C:16 19.85 -8.72 C:19 18.62 -5.19 O 21.07 -9.40 C:3 11.22 -10.90 C:30 19.05 -3.29 C:28 21.07 -8.00 C:13 17.38 -7.32 C:4 12.42 -11.59 C:20 19.85 -4.46 C:18 18.62 -6.63 C:5 13.63 -10.90 C:9 14.90 -8.72 C:14 17.38 -8.72 C:10 13.63 -9.45 C:8 16.15 -9.45 C:17 19.85 -7.32 O 10.03 -11.65 O 10.01 -8.73 O 19.85 -10.12 30 1 -1 31 2 -2 32 3 -2 4 23 1 28 5 -2 28 6 -1 29 7 -2 33 8 -2 34 9 -1 35 10 -1 11 26 2 12 13 1 12 27 2 13 32 1 14 17 1 14 24 1 15 20 1 15 29 1 16 19 1 16 31 1 17 34 1 18 21 1 18 33 1 19 35 1 20 36 1 21 36 1 22 29 1 22 30 1 23 26 1 24 28 1 29 25 -1 36 26 -1 27 30 1 27 33 1 28 31 1 30 36 1 31 34 1 32 34 1 32 35 1 33 35 1 24 37 -1 14 38 -1 21 39 -2', '39 43 H 18.62 -7.89 H 13.63 -11.96 H 14.93 -9.74 C 22.28 -10.10 C 13.12 -12.84 C 11.65 -12.79 C 20.68 -3.30 C 17.40 -10.18 C 13.63 -8.02 C 16.16 -8.02 O 22.27 -7.30 C 16.15 -6.63 C 14.90 -7.32 C 11.22 -9.45 C 21.08 -5.19 C 14.90 -11.59 C 12.42 -8.72 C 18.62 -9.45 C 16.15 -10.90 C 21.08 -6.63 C 19.85 -8.72 C 18.62 -5.19 O 21.07 -9.40 C 11.22 -10.90 C 19.05 -3.29 C 21.07 -8.00 C 17.38 -7.32 C 12.42 -11.59 C 19.85 -4.46 C 18.62 -6.63 C 13.63 -10.90 C 14.90 -8.72 C 17.38 -8.72 C 13.63 -9.45 C 16.15 -9.45 C 19.85 -7.32 O 10.03 -11.65 O 10.01 -8.73 O 19.85 -10.12 30 1 -1 31 2 -2 32 3 -2 4 23 1 28 5 -2 28 6 -1 29 7 -2 33 8 -2 34 9 -1 35 10 -1 11 26 2 12 13 1 12 27 2 13 32 1 14 17 1 14 24 1 15 20 1 15 29 1 16 19 1 16 31 1 17 34 1 18 21 1 18 33 1 19 35 1 20 36 1 21 36 1 22 29 1 22 30 1 23 26 1 24 28 1 29 25 -1 36 26 -1 27 30 1 27 33 1 28 31 1 30 36 1 31 34 1 32 34 1 32 35 1 33 35 1 24 37 -1 14 38 -1 21 39 -2', '39 43 H 18.62 -7.89 H 13.63 -11.96 H 14.93 -9.74 C 22.28 -10.10 C:30 13.12 -12.84 C:18 11.65 -12.79 C:33 20.68 -3.30 C:27 17.40 -10.18 C:17 13.63 -8.02 C:17 16.16 -8.02 O 22.27 -7.30 C:123 16.15 -6.63 C:24 14.90 -7.32 C:71 11.22 -9.45 C:36 21.08 -5.19 C:19 14.90 -11.59 C:45 12.42 -8.72 C:36 18.62 -9.45 C:34 16.15 -10.90 C:33 21.08 -6.63 C:74 19.85 -8.72 C:47 18.62 -5.19 O 21.07 -9.40 C:78 11.22 -10.90 C:25 19.05 -3.29 C:178 21.07 -8.00 C:144 17.38 -7.32 C:39 12.42 -11.59 C:31 19.85 -4.46 C:41 18.62 -6.63 C:56 13.63 -10.90 C:48 14.90 -8.72 C:42 17.38 -8.72 C:37 13.63 -9.45 C:40 16.15 -9.45 C:49 19.85 -7.32 O 10.03 -11.65 O 10.01 -8.73 O 19.85 -10.12 30 1 -1 31 2 -2 32 3 -2 4 23 1 28 5 -2 28 6 -1 29 7 -2 33 8 -2 34 9 -1 35 10 -1 11 26 2 12 13 1 12 27 2 13 32 1 14 17 1 14 24 1 15 20 1 15 29 1 16 19 1 16 31 1 17 34 1 18 21 1 18 33 1 19 35 1 20 36 1 21 36 1 22 29 1 22 30 1 23 26 1 24 28 1 29 25 -1 36 26 -1 27 30 1 27 33 1 28 31 1 30 36 1 31 34 1 32 34 1 32 35 1 33 35 1 24 37 -1 14 38 -1 21 39 -2', 'C31H50O5', 502.353, 'P+W', 'A-179', 1597, '', '', '3', 1, NULL, NULL),
(3869, 'Acutangulic acid diacetate', '2a,3b,18b-Trihydroxyolean-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]1[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]2([C:28](=O)O)[CH2:22][CH2:21][C@:20]([CH3:29])([CH3:30])[CH2:19][C@@:18]12O)[C@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[C@H:2](O)[CH2:1][C@:10]45[CH3:25]', '[H][C@]34CC=C1[C@@](C)(CC[C@@]2(C(=O)O)CC[C@](C)(C)C[C@@]12O)[C@]3(C)CC[C@@]5([H])[C@@](C)(C)[C@@H](O)[C@H](O)C[C@]45C', '[H][C@:46]34[CH2:24][CH:127]=[C:139]1[C@@:45]([CH3:26])([CH2:28][CH2:23][C@@:54]2([C:179](=O)O)[CH2:28][CH2:32][C@:28]([CH3:37])([CH3:23])[CH2:53][C@@:69]12O)[C@:38]3([CH3:16])[CH2:32][CH2:20][C@@:54]5([H])[C@@:39]([CH3:28])([CH3:17])[C@@H:80](O)[C@H:72](O)[CH2:47][C@:39]45[CH3:17]', '37 41 H 13.07 -11.95 H 14.37 -9.73 C:30 18.48 -3.29 C:29 20.10 -3.30 C:24 11.07 -12.77 C:23 12.56 -12.82 C:27 16.84 -10.16 C:26 15.60 -8.02 C:25 13.07 -8.02 C:12 15.59 -6.63 C:11 14.34 -7.31 C:21 20.51 -5.19 C:22 20.51 -6.63 C:16 19.28 -8.72 C:6 14.34 -11.59 C:15 18.05 -9.44 C:7 15.59 -10.88 C:2 10.65 -9.44 C:19 18.05 -5.19 C:13 16.82 -7.31 C:3 10.65 -10.88 C:1 11.84 -8.72 C:20 19.28 -4.45 C:4 11.84 -11.59 C:18 18.05 -6.63 C:17 19.28 -7.31 C:5 13.07 -10.88 C:9 14.34 -8.72 C:14 16.82 -8.72 C:8 15.59 -9.44 C:10 13.07 -9.44 O 16.82 -6.09 O 9.45 -8.73 O 9.46 -11.64 C:28 20.50 -8.00 O 20.51 -9.39 O 21.70 -7.28 27 1 -2 28 2 -2 23 3 -1 23 4 -2 24 5 -1 24 6 -2 29 7 -2 30 8 -1 31 9 -1 10 11 1 10 20 2 11 28 1 12 13 1 12 23 1 13 26 1 14 16 1 14 26 1 15 17 1 15 27 1 16 29 1 17 30 1 18 21 1 18 22 1 19 23 1 19 25 1 20 25 1 20 29 1 21 24 1 22 31 1 24 27 1 25 26 1 27 31 1 28 30 1 28 31 1 29 30 1 18 33 -2 21 34 -1 25 32 -1 26 35 -1 35 36 1 35 37 2', '37 41 H 13.07 -11.95 H 14.37 -9.73 C 18.48 -3.29 C 20.10 -3.30 C 11.07 -12.77 C 12.56 -12.82 C 16.84 -10.16 C 15.60 -8.02 C 13.07 -8.02 C 15.59 -6.63 C 14.34 -7.31 C 20.51 -5.19 C 20.51 -6.63 C 19.28 -8.72 C 14.34 -11.59 C 18.05 -9.44 C 15.59 -10.88 C 10.65 -9.44 C 18.05 -5.19 C 16.82 -7.31 C 10.65 -10.88 C 11.84 -8.72 C 19.28 -4.45 C 11.84 -11.59 C 18.05 -6.63 C 19.28 -7.31 C 13.07 -10.88 C 14.34 -8.72 C 16.82 -8.72 C 15.59 -9.44 C 13.07 -9.44 O 16.82 -6.09 O 9.45 -8.73 O 9.46 -11.64 C 20.50 -8.00 O 20.51 -9.39 O 21.70 -7.28 27 1 -2 28 2 -2 23 3 -1 23 4 -2 24 5 -1 24 6 -2 29 7 -2 30 8 -1 31 9 -1 10 11 1 10 20 2 11 28 1 12 13 1 12 23 1 13 26 1 14 16 1 14 26 1 15 17 1 15 27 1 16 29 1 17 30 1 18 21 1 18 22 1 19 23 1 19 25 1 20 25 1 20 29 1 21 24 1 22 31 1 24 27 1 25 26 1 27 31 1 28 30 1 28 31 1 29 30 1 18 33 -2 21 34 -1 25 32 -1 26 35 -1 35 36 1 35 37 2', '37 41 H 13.07 -11.95 H 14.37 -9.73 C:23 18.48 -3.29 C:37 20.10 -3.30 C:17 11.07 -12.77 C:28 12.56 -12.82 C:26 16.84 -10.16 C:16 15.60 -8.02 C:17 13.07 -8.02 C:127 15.59 -6.63 C:24 14.34 -7.31 C:32 20.51 -5.19 C:28 20.51 -6.63 C:23 19.28 -8.72 C:20 14.34 -11.59 C:28 18.05 -9.44 C:32 15.59 -10.88 C:72 10.65 -9.44 C:53 18.05 -5.19 C:139 16.82 -7.31 C:80 10.65 -10.88 C:47 11.84 -8.72 C:28 19.28 -4.45 C:39 11.84 -11.59 C:69 18.05 -6.63 C:54 19.28 -7.31 C:54 13.07 -10.88 C:46 14.34 -8.72 C:45 16.82 -8.72 C:38 15.59 -9.44 C:39 13.07 -9.44 O 16.82 -6.09 O 9.45 -8.73 O 9.46 -11.64 C:179 20.50 -8.00 O 20.51 -9.39 O 21.70 -7.28 27 1 -2 28 2 -2 23 3 -1 23 4 -2 24 5 -1 24 6 -2 29 7 -2 30 8 -1 31 9 -1 10 11 1 10 20 2 11 28 1 12 13 1 12 23 1 13 26 1 14 16 1 14 26 1 15 17 1 15 27 1 16 29 1 17 30 1 18 21 1 18 22 1 19 23 1 19 25 1 20 25 1 20 29 1 21 24 1 22 31 1 24 27 1 25 26 1 27 31 1 28 30 1 28 31 1 29 30 1 18 33 -2 21 34 -1 25 32 -1 26 35 -1 35 36 1 35 37 2', 'C30H48O5', 488.334, 'D', 'A-180', 514, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3870, '', '3b,24-Dihydroxyolean-12-en-22-on-29-oic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([C:29](=O)O)[CH2:21][C:22](=O)[C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]([CH3:23])([CH2:24]O)[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C(=O)O)CC(=O)[C@]1(C)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@]45C', '[H][C@@:46]12[CH2:40][C@:47]([CH3:21])([C:180](=O)O)[CH2:44][C:217](=O)[C@:40]1([CH3:21])[CH2:28][CH2:25][C@:42]5([CH3:26])[C:141]2=[CH:125][CH2:24][C@:47]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:28][C@H:81](O)[C@:43]([CH3:23])([CH2:65]O)[C@:56]3([H])[CH2:19][CH2:33][C@:41]45[CH3:17]', '38 42 H 18.60 -7.94 H 13.64 -12.01 H 14.93 -9.79 C:30 19.03 -3.35 C:29 20.66 -3.36 C:24 11.64 -12.84 C:23 13.13 -12.89 C:28 19.83 -5.93 C:27 17.40 -10.23 C:26 16.15 -8.07 C:25 13.64 -8.07 C:12 16.14 -6.68 C:11 14.90 -7.36 C:21 21.06 -5.24 C:22 21.06 -6.68 C:16 19.83 -8.77 C:6 14.90 -11.64 C:15 18.60 -9.50 C:7 16.14 -10.94 C:2 11.21 -9.50 C:19 18.60 -5.24 C:13 17.38 -7.36 C:3 11.21 -10.94 C:1 12.41 -8.77 C:20 19.83 -4.51 C:4 12.41 -11.64 C:18 18.60 -6.68 C:17 19.83 -7.36 C:5 13.64 -10.94 C:9 14.90 -8.77 C:14 17.38 -8.77 C:8 16.14 -9.50 C:10 13.64 -9.50 O 10.03 -11.69 O 22.26 -7.40 O 12.26 -14.09 O 22.05 -3.50 O 20.11 -2.08 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 23 34 -1 15 35 2 6 36 1 5 37 1 5 38 2', '38 42 H 18.60 -7.94 H 13.64 -12.01 H 14.93 -9.79 C 19.03 -3.35 C 20.66 -3.36 C 11.64 -12.84 C 13.13 -12.89 C 19.83 -5.93 C 17.40 -10.23 C 16.15 -8.07 C 13.64 -8.07 C 16.14 -6.68 C 14.90 -7.36 C 21.06 -5.24 C 21.06 -6.68 C 19.83 -8.77 C 14.90 -11.64 C 18.60 -9.50 C 16.14 -10.94 C 11.21 -9.50 C 18.60 -5.24 C 17.38 -7.36 C 11.21 -10.94 C 12.41 -8.77 C 19.83 -4.51 C 12.41 -11.64 C 18.60 -6.68 C 19.83 -7.36 C 13.64 -10.94 C 14.90 -8.77 C 17.38 -8.77 C 16.14 -9.50 C 13.64 -9.50 O 10.03 -11.69 O 22.26 -7.40 O 12.26 -14.09 O 22.05 -3.50 O 20.11 -2.08 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 23 34 -1 15 35 2 6 36 1 5 37 1 5 38 2', '38 42 H 18.60 -7.94 H 13.64 -12.01 H 14.93 -9.79 C:21 19.03 -3.35 C:180 20.66 -3.36 C:65 11.64 -12.84 C:23 13.13 -12.89 C:21 19.83 -5.93 C:26 17.40 -10.23 C:17 16.15 -8.07 C:16 13.64 -8.07 C:125 16.14 -6.68 C:24 14.90 -7.36 C:44 21.06 -5.24 C:217 21.06 -6.68 C:28 19.83 -8.77 C:19 14.90 -11.64 C:25 18.60 -9.50 C:33 16.14 -10.94 C:28 11.21 -9.50 C:40 18.60 -5.24 C:141 17.38 -7.36 C:81 11.21 -10.94 C:39 12.41 -8.77 C:47 19.83 -4.51 C:43 12.41 -11.64 C:46 18.60 -6.68 C:40 19.83 -7.36 C:56 13.64 -10.94 C:47 14.90 -8.77 C:42 17.38 -8.77 C:41 16.14 -9.50 C:37 13.64 -9.50 O 10.03 -11.69 O 22.26 -7.40 O 12.26 -14.09 O 22.05 -3.50 O 20.11 -2.08 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 23 34 -1 15 35 2 6 36 1 5 37 1 5 38 2', 'C30H46O5', 486.342, 'C', 'A-182', 1081, '', '', '3', 1, NULL, NULL),
(3871, 'Polyalaeic acid', 'Methyl-2a,3b,23-trihydroxyolean-12-en-28-oate', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]4([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:24])([CH2:23]O)[C@@H:3](O)[C@H:2](O)[CH2:1][C@:10]45[CH3:25]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(C(=O)OC)CC[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@@]5([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]45C', '[H][C@@:42]12[CH2:46][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:32][C@:47]1([C:179](=O)O[CH3:9999])[CH2:24][CH2:28][C@:42]3([CH3:26])[C:144]2=[CH:122][CH2:23][C@@:48]4([H])[C@@:40]3([CH3:17])[CH2:33][CH2:18][C@@:43]5([H])[C@:41]([CH3:18])([CH2:72]O)[C@@H:79](O)[C@H:67](O)[CH2:42][C@:38]45[CH3:17]', '39 43 H 18.57 -7.28 H 13.60 -11.36 H 14.89 -9.13 C:30 19.00 -2.68 C:29 20.62 -2.69 C:24 11.60 -12.19 C:23 13.09 -12.24 C:27 17.36 -9.57 C:26 16.11 -7.41 C:25 13.60 -7.41 C:12 16.10 -6.02 C:11 14.86 -6.71 C:21 21.03 -4.58 C:22 21.03 -6.02 C:16 19.79 -8.11 C:6 14.86 -10.99 C:15 18.57 -8.84 C:7 16.10 -10.29 C:2 11.17 -8.84 C:19 18.57 -4.58 C:13 17.34 -6.71 C:3 11.17 -10.29 C:1 12.37 -8.11 C:20 19.79 -3.85 C:4 12.37 -10.99 C:18 18.57 -6.02 C:17 19.79 -6.71 C:5 13.60 -10.29 C:9 14.86 -8.11 C:14 17.34 -8.11 C:8 16.10 -8.84 C:10 13.60 -8.84 O 9.97 -8.12 O 9.98 -11.03 O 12.39 -13.44 C:28 21.01 -7.38 O 21.03 -8.78 C:28001 22.25 -9.47 O 22.22 -6.68 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 19 33 -2 22 34 -1 7 35 1 27 36 -1 36 37 1 37 38 1 36 39 2', '39 43 H 18.57 -7.28 H 13.60 -11.36 H 14.89 -9.13 C 19.00 -2.68 C 20.62 -2.69 C 11.60 -12.19 C 13.09 -12.24 C 17.36 -9.57 C 16.11 -7.41 C 13.60 -7.41 C 16.10 -6.02 C 14.86 -6.71 C 21.03 -4.58 C 21.03 -6.02 C 19.79 -8.11 C 14.86 -10.99 C 18.57 -8.84 C 16.10 -10.29 C 11.17 -8.84 C 18.57 -4.58 C 17.34 -6.71 C 11.17 -10.29 C 12.37 -8.11 C 19.79 -3.85 C 12.37 -10.99 C 18.57 -6.02 C 19.79 -6.71 C 13.60 -10.29 C 14.86 -8.11 C 17.34 -8.11 C 16.10 -8.84 C 13.60 -8.84 O 9.97 -8.12 O 9.98 -11.03 O 12.39 -13.44 C 21.01 -7.38 O 21.03 -8.78 C 22.25 -9.47 O 22.22 -6.68 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 19 33 -2 22 34 -1 7 35 1 27 36 -1 36 37 1 37 38 1 36 39 2', '39 43 H 18.57 -7.28 H 13.60 -11.36 H 14.89 -9.13 C:24 19.00 -2.68 C:33 20.62 -2.69 C:18 11.60 -12.19 C:72 13.09 -12.24 C:26 17.36 -9.57 C:17 16.11 -7.41 C:17 13.60 -7.41 C:122 16.10 -6.02 C:23 14.86 -6.71 C:34 21.03 -4.58 C:32 21.03 -6.02 C:24 19.79 -8.11 C:18 14.86 -10.99 C:28 18.57 -8.84 C:33 16.10 -10.29 C:67 11.17 -8.84 C:46 18.57 -4.58 C:144 17.34 -6.71 C:79 11.17 -10.29 C:42 12.37 -8.11 C:31 19.79 -3.85 C:41 12.37 -10.99 C:42 18.57 -6.02 C:47 19.79 -6.71 C:43 13.60 -10.29 C:48 14.86 -8.11 C:42 17.34 -8.11 C:40 16.10 -8.84 C:38 13.60 -8.84 O 9.97 -8.12 O 9.98 -11.03 O 12.39 -13.44 C:179 21.01 -7.38 O 21.03 -8.78 C 22.25 -9.47 O 22.22 -6.68 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 19 33 -2 22 34 -1 7 35 1 27 36 -1 36 37 1 37 38 1 36 39 2', 'C31H50O5', 502.353, 'C', 'A-183', 966, '', '', '3', 1, NULL, NULL),
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(3873, 'Medicagenic acid', '2b,3b-Dihydroxyolean-12-en-23,28-dioic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]4([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@:5]5([H])[C@:10]4([CH3:25])[CH2:1][C@H:2](O)[C@H:3](O)[C@@:4]5([CH3:24])[C:23](=O)O', '[H][C@@]12C[C@@](C)(C)CC[C@]1(C(=O)O)CC[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@]5([H])[C@]4(C)C[C@H](O)[C@H](O)[C@@]5(C)C(=O)O', '[H][C@@:42]12[CH2:47][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:33][C@:47]1([C:181](=O)O)[CH2:24][CH2:28][C@:42]3([CH3:26])[C:145]2=[CH:122][CH2:24][C@@:49]4([H])[C@@:40]3([CH3:17])[CH2:33][CH2:21][C@:52]5([H])[C@:37]4([CH3:17])[CH2:45][C@H:71](O)[C@H:76](O)[C@@:54]5([CH3:14])[C:180](=O)O', '39 43 H 18.05 -7.28 H 14.38 -9.13 H 13.08 -11.36 C:30 18.48 -2.68 C:29 20.11 -2.69 C:27 16.84 -9.57 C:24 11.09 -12.18 C:26 15.60 -7.41 C:25 13.08 -7.41 O 21.71 -6.68 C:12 15.59 -6.02 C:11 14.35 -6.71 C:21 20.52 -4.58 C:6 14.35 -10.99 C:15 18.05 -8.84 C:7 15.59 -10.29 C:22 20.52 -6.02 C:16 19.28 -8.11 C:23 12.57 -12.23 C:1 11.85 -8.11 C:19 18.05 -4.58 O 20.52 -8.78 O 11.87 -13.43 O 9.46 -8.12 O 9.47 -11.03 C:28 20.50 -7.38 C:13 16.82 -6.71 C:2 10.66 -8.84 C:3 10.66 -10.29 C:20 19.28 -3.85 C:18 18.05 -6.02 C:9 14.35 -8.11 C:5 13.08 -10.29 C:14 16.82 -8.11 C:4 11.85 -10.99 C:8 15.59 -8.84 C:10 13.08 -8.84 C:17 19.28 -6.71 O 13.97 -12.27 31 1 -1 32 2 -2 33 3 -2 30 4 -1 30 5 -2 34 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 12 1 11 27 2 12 32 1 13 17 1 13 30 1 14 16 1 14 33 1 15 18 1 15 34 1 16 36 1 17 38 1 18 38 1 19 23 1 35 19 -2 20 28 1 20 37 1 21 30 1 21 31 1 22 26 1 28 24 -1 29 25 -1 38 26 -1 27 31 1 27 34 1 28 29 1 29 35 1 31 38 1 32 36 1 32 37 1 33 35 1 33 37 1 34 36 1 19 39 2', '39 43 H 18.05 -7.28 H 14.38 -9.13 H 13.08 -11.36 C 18.48 -2.68 C 20.11 -2.69 C 16.84 -9.57 C 11.09 -12.18 C 15.60 -7.41 C 13.08 -7.41 O 21.71 -6.68 C 15.59 -6.02 C 14.35 -6.71 C 20.52 -4.58 C 14.35 -10.99 C 18.05 -8.84 C 15.59 -10.29 C 20.52 -6.02 C 19.28 -8.11 C 12.57 -12.23 C 11.85 -8.11 C 18.05 -4.58 O 20.52 -8.78 O 11.87 -13.43 O 9.46 -8.12 O 9.47 -11.03 C 20.50 -7.38 C 16.82 -6.71 C 10.66 -8.84 C 10.66 -10.29 C 19.28 -3.85 C 18.05 -6.02 C 14.35 -8.11 C 13.08 -10.29 C 16.82 -8.11 C 11.85 -10.99 C 15.59 -8.84 C 13.08 -8.84 C 19.28 -6.71 O 13.97 -12.27 31 1 -1 32 2 -2 33 3 -2 30 4 -1 30 5 -2 34 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 12 1 11 27 2 12 32 1 13 17 1 13 30 1 14 16 1 14 33 1 15 18 1 15 34 1 16 36 1 17 38 1 18 38 1 19 23 1 35 19 -2 20 28 1 20 37 1 21 30 1 21 31 1 22 26 1 28 24 -1 29 25 -1 38 26 -1 27 31 1 27 34 1 28 29 1 29 35 1 31 38 1 32 36 1 32 37 1 33 35 1 33 37 1 34 36 1 19 39 2', '39 43 H 18.05 -7.28 H 14.38 -9.13 H 13.08 -11.36 C:24 18.48 -2.68 C:33 20.11 -2.69 C:26 16.84 -9.57 C:14 11.09 -12.18 C:17 15.60 -7.41 C:17 13.08 -7.41 O 21.71 -6.68 C:122 15.59 -6.02 C:24 14.35 -6.71 C:34 20.52 -4.58 C:21 14.35 -10.99 C:28 18.05 -8.84 C:33 15.59 -10.29 C:33 20.52 -6.02 C:24 19.28 -8.11 C:180 12.57 -12.23 C:45 11.85 -8.11 C:47 18.05 -4.58 O 20.52 -8.78 O 11.87 -13.43 O 9.46 -8.12 O 9.47 -11.03 C:181 20.50 -7.38 C:145 16.82 -6.71 C:71 10.66 -8.84 C:76 10.66 -10.29 C:31 19.28 -3.85 C:42 18.05 -6.02 C:49 14.35 -8.11 C:52 13.08 -10.29 C:42 16.82 -8.11 C:54 11.85 -10.99 C:40 15.59 -8.84 C:37 13.08 -8.84 C:47 19.28 -6.71 O 13.97 -12.27 31 1 -1 32 2 -2 33 3 -2 30 4 -1 30 5 -2 34 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 12 1 11 27 2 12 32 1 13 17 1 13 30 1 14 16 1 14 33 1 15 18 1 15 34 1 16 36 1 17 38 1 18 38 1 19 23 1 35 19 -2 20 28 1 20 37 1 21 30 1 21 31 1 22 26 1 28 24 -1 29 25 -1 38 26 -1 27 31 1 27 34 1 28 29 1 29 35 1 31 38 1 32 36 1 32 37 1 33 35 1 33 37 1 34 36 1 19 39 2', 'C30H46O6', 502.341, 'P', 'A-188', 2477, '', '', '3', 1, NULL, NULL),
(3874, 'Bayogenin triacetate', '2b,3b,23-Triacetoxyolean-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]4([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:24])([CH2:23]O[C:23001]([CH3:23002])=O)[C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(C)CC[C@]1(C(=O)O)CC[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@@]5([H])[C@](C)(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]45C', '[H][C@@:41]12[CH2:46][C@:31]([CH3:24])([CH3:34])[CH2:37][CH2:32][C@:46]1([C:184](=O)O)[CH2:23][CH2:28][C@:42]3([CH3:26])[C:144]2=[CH:122][CH2:24][C@@:48]4([H])[C@@:40]3([CH3:17])[CH2:33][CH2:18][C@@:48]5([H])[C@:41]([CH3:14])([CH2:66]O[C:9999]([CH3:9999])=O)[C@@H:72](O[C:9999]([CH3:9999])=O)[C@@H:70](O[C:9999]([CH3:9999])=O)[CH2:42][C@:39]45[CH3:16]', '47 51 H 19.23 -9.18 H 15.56 -11.03 H 14.26 -13.26 C:23002 13.05 -17.75 C:2002 9.43 -7.92 C:3002 8.22 -13.01 C:30 19.66 -4.58 C:29 21.29 -4.59 C:27 18.02 -11.47 C:24 12.27 -14.08 C:26 16.78 -9.31 C:25 14.26 -9.31 O 15.15 -16.54 O 11.85 -7.92 O 9.41 -10.87 O 22.89 -8.58 O 21.68 -10.68 C:12 16.77 -7.92 C:11 15.53 -8.61 C:21 21.70 -6.48 C:15 19.23 -10.74 C:6 15.53 -12.89 C:7 16.77 -12.19 C:22 21.70 -7.92 C:16 20.46 -10.01 C:23 13.75 -14.13 C:1 13.03 -10.01 C:19 19.23 -6.48 O 13.05 -15.33 O 10.64 -10.02 O 10.65 -12.93 C:23001 13.75 -16.54 C:2001 10.64 -8.62 C:3001 9.41 -12.27 C:28 21.68 -9.28 C:13 18.00 -8.61 C:2 11.84 -10.74 C:3 11.84 -12.19 C:20 20.46 -5.75 C:18 19.23 -7.92 C:14 18.00 -10.01 C:9 15.53 -10.01 C:5 14.26 -12.19 C:4 13.03 -12.89 C:8 16.77 -10.74 C:10 14.26 -10.74 C:17 20.46 -8.61 40 1 -1 42 2 -2 43 3 -2 4 32 1 5 33 1 6 34 1 39 7 -1 39 8 -2 41 9 -2 44 10 -1 45 11 -1 46 12 -1 13 32 2 14 33 2 15 34 2 16 35 2 17 35 1 18 19 1 18 36 2 19 42 1 20 24 1 20 39 1 21 25 1 21 41 1 22 23 1 22 43 1 23 45 1 24 47 1 25 47 1 26 29 1 44 26 -2 27 37 1 27 46 1 28 39 1 28 40 1 29 32 1 30 33 1 37 30 -1 31 34 1 38 31 -1 47 35 -1 36 40 1 36 41 1 37 38 1 38 44 1 40 47 1 41 45 1 42 45 1 42 46 1 43 44 1 43 46 1', '47 51 H 19.23 -9.18 H 15.56 -11.03 H 14.26 -13.26 C 13.05 -17.75 C 9.43 -7.92 C 8.22 -13.01 C 19.66 -4.58 C 21.29 -4.59 C 18.02 -11.47 C 12.27 -14.08 C 16.78 -9.31 C 14.26 -9.31 O 15.15 -16.54 O 11.85 -7.92 O 9.41 -10.87 O 22.89 -8.58 O 21.68 -10.68 C 16.77 -7.92 C 15.53 -8.61 C 21.70 -6.48 C 19.23 -10.74 C 15.53 -12.89 C 16.77 -12.19 C 21.70 -7.92 C 20.46 -10.01 C 13.75 -14.13 C 13.03 -10.01 C 19.23 -6.48 O 13.05 -15.33 O 10.64 -10.02 O 10.65 -12.93 C 13.75 -16.54 C 10.64 -8.62 C 9.41 -12.27 C 21.68 -9.28 C 18.00 -8.61 C 11.84 -10.74 C 11.84 -12.19 C 20.46 -5.75 C 19.23 -7.92 C 18.00 -10.01 C 15.53 -10.01 C 14.26 -12.19 C 13.03 -12.89 C 16.77 -10.74 C 14.26 -10.74 C 20.46 -8.61 40 1 -1 42 2 -2 43 3 -2 4 32 1 5 33 1 6 34 1 39 7 -1 39 8 -2 41 9 -2 44 10 -1 45 11 -1 46 12 -1 13 32 2 14 33 2 15 34 2 16 35 2 17 35 1 18 19 1 18 36 2 19 42 1 20 24 1 20 39 1 21 25 1 21 41 1 22 23 1 22 43 1 23 45 1 24 47 1 25 47 1 26 29 1 44 26 -2 27 37 1 27 46 1 28 39 1 28 40 1 29 32 1 30 33 1 37 30 -1 31 34 1 38 31 -1 47 35 -1 36 40 1 36 41 1 37 38 1 38 44 1 40 47 1 41 45 1 42 45 1 42 46 1 43 44 1 43 46 1', '47 51 H 19.23 -9.18 H 15.56 -11.03 H 14.26 -13.26 C 13.05 -17.75 C 9.43 -7.92 C 8.22 -13.01 C:24 19.66 -4.58 C:34 21.29 -4.59 C:26 18.02 -11.47 C:14 12.27 -14.08 C:17 16.78 -9.31 C:16 14.26 -9.31 O 15.15 -16.54 O 11.85 -7.92 O 9.41 -10.87 O 22.89 -8.58 O 21.68 -10.68 C:122 16.77 -7.92 C:24 15.53 -8.61 C:37 21.70 -6.48 C:28 19.23 -10.74 C:18 15.53 -12.89 C:33 16.77 -12.19 C:32 21.70 -7.92 C:23 20.46 -10.01 C:66 13.75 -14.13 C:42 13.03 -10.01 C:46 19.23 -6.48 O 13.05 -15.33 O 10.64 -10.02 O 10.65 -12.93 C 13.75 -16.54 C 10.64 -8.62 C 9.41 -12.27 C:184 21.68 -9.28 C:144 18.00 -8.61 C:70 11.84 -10.74 C:72 11.84 -12.19 C:31 20.46 -5.75 C:41 19.23 -7.92 C:42 18.00 -10.01 C:48 15.53 -10.01 C:48 14.26 -12.19 C:41 13.03 -12.89 C:40 16.77 -10.74 C:39 14.26 -10.74 C:46 20.46 -8.61 40 1 -1 42 2 -2 43 3 -2 4 32 1 5 33 1 6 34 1 39 7 -1 39 8 -2 41 9 -2 44 10 -1 45 11 -1 46 12 -1 13 32 2 14 33 2 15 34 2 16 35 2 17 35 1 18 19 1 18 36 2 19 42 1 20 24 1 20 39 1 21 25 1 21 41 1 22 23 1 22 43 1 23 45 1 24 47 1 25 47 1 26 29 1 44 26 -2 27 37 1 27 46 1 28 39 1 28 40 1 29 32 1 30 33 1 37 30 -1 31 34 1 38 31 -1 47 35 -1 36 40 1 36 41 1 37 38 1 38 44 1 40 47 1 41 45 1 42 45 1 42 46 1 43 44 1 43 46 1', 'C36H54O8', 614.404, 'C', 'A-189', 1167, '', '', '3', 1, NULL, NULL),
(3875, 'Bayogenin methyl ester', 'Methyl-2b,3b,23-Trihydroxyolean-12-en-28-oate ', '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[CH3:28001])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]4([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:24])([CH2:23]O)[C@@H:3](O)[C@@H:2](O)[CH2:1][C@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(C)CC[C@]1(C(=O)OC)CC[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@@]5([H])[C@](C)(CO)[C@@H](O)[C@@H](O)C[C@]45C', '[H][C@@:42]12[CH2:46][C@:31]([CH3:24])([CH3:33])[CH2:34][CH2:33][C@:47]1([C:178](=O)O[CH3:9999])[CH2:23][CH2:29][C@:42]3([CH3:26])[C:44]2=[CH:123][CH2:24][C@@:48]4([H])[C@@:40]3([CH3:17])[CH2:33][CH2:18][C@@:48]5([H])[C@:42]([CH3:15])([CH2:68]O)[C@@H:73](O)[C@@H:72](O)[CH2:45][C@:37]45[CH3:17]', '39 43 H 18.55 -7.28 H 14.88 -9.13 H 13.58 -11.36 C:29 20.61 -2.69 C:30 18.98 -2.68 C:27 17.34 -9.57 C:24 11.59 -12.18 C:26 16.10 -7.41 C:25 13.58 -7.41 O 22.21 -6.68 O 21.02 -8.78 C:12 16.09 -6.02 C:11 14.85 -6.71 C:21 21.02 -4.58 C:15 18.55 -8.84 C:6 14.85 -10.99 C:7 16.09 -10.29 C:22 21.02 -6.02 C:16 19.78 -8.11 C:23 13.07 -12.23 C:1 12.35 -8.11 C:19 18.55 -4.58 O 12.37 -13.43 O 9.96 -8.12 O 9.97 -11.03 C:28 21.00 -7.38 C:13 17.32 -6.71 C:2 11.16 -8.84 C:3 11.16 -10.29 C:20 19.78 -3.85 C:18 18.55 -6.02 C:14 17.32 -8.11 C:9 14.85 -8.11 C:5 13.58 -10.29 C:4 12.35 -10.99 C:8 16.09 -8.84 C:10 13.58 -8.84 C:17 19.78 -6.71 C:28001 22.25 -9.46 31 1 -1 33 2 -2 34 3 -2 30 4 -2 30 5 -1 32 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 26 1 12 13 1 12 27 2 13 33 1 14 18 1 14 30 1 15 19 1 15 32 1 16 17 1 16 34 1 17 36 1 18 38 1 19 38 1 20 23 1 35 20 -2 21 28 1 21 37 1 22 30 1 22 31 1 28 24 -1 29 25 -1 38 26 -1 27 31 1 27 32 1 28 29 1 29 35 1 31 38 1 32 36 1 33 36 1 33 37 1 34 35 1 34 37 1 11 39 1', '39 43 H 18.55 -7.28 H 14.88 -9.13 H 13.58 -11.36 C 20.61 -2.69 C 18.98 -2.68 C 17.34 -9.57 C 11.59 -12.18 C 16.10 -7.41 C 13.58 -7.41 O 22.21 -6.68 O 21.02 -8.78 C 16.09 -6.02 C 14.85 -6.71 C 21.02 -4.58 C 18.55 -8.84 C 14.85 -10.99 C 16.09 -10.29 C 21.02 -6.02 C 19.78 -8.11 C 13.07 -12.23 C 12.35 -8.11 C 18.55 -4.58 O 12.37 -13.43 O 9.96 -8.12 O 9.97 -11.03 C 21.00 -7.38 C 17.32 -6.71 C 11.16 -8.84 C 11.16 -10.29 C 19.78 -3.85 C 18.55 -6.02 C 17.32 -8.11 C 14.85 -8.11 C 13.58 -10.29 C 12.35 -10.99 C 16.09 -8.84 C 13.58 -8.84 C 19.78 -6.71 C 22.25 -9.46 31 1 -1 33 2 -2 34 3 -2 30 4 -2 30 5 -1 32 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 26 1 12 13 1 12 27 2 13 33 1 14 18 1 14 30 1 15 19 1 15 32 1 16 17 1 16 34 1 17 36 1 18 38 1 19 38 1 20 23 1 35 20 -2 21 28 1 21 37 1 22 30 1 22 31 1 28 24 -1 29 25 -1 38 26 -1 27 31 1 27 32 1 28 29 1 29 35 1 31 38 1 32 36 1 33 36 1 33 37 1 34 35 1 34 37 1 11 39 1', '39 43 H 18.55 -7.28 H 14.88 -9.13 H 13.58 -11.36 C:33 20.61 -2.69 C:24 18.98 -2.68 C:26 17.34 -9.57 C:15 11.59 -12.18 C:17 16.10 -7.41 C:17 13.58 -7.41 O 22.21 -6.68 O 21.02 -8.78 C:123 16.09 -6.02 C:24 14.85 -6.71 C:34 21.02 -4.58 C:29 18.55 -8.84 C:18 14.85 -10.99 C:33 16.09 -10.29 C:33 21.02 -6.02 C:23 19.78 -8.11 C:68 13.07 -12.23 C:45 12.35 -8.11 C:46 18.55 -4.58 O 12.37 -13.43 O 9.96 -8.12 O 9.97 -11.03 C:178 21.00 -7.38 C:44 17.32 -6.71 C:72 11.16 -8.84 C:73 11.16 -10.29 C:31 19.78 -3.85 C:42 18.55 -6.02 C:42 17.32 -8.11 C:48 14.85 -8.11 C:48 13.58 -10.29 C:42 12.35 -10.99 C:40 16.09 -8.84 C:37 13.58 -8.84 C:47 19.78 -6.71 C 22.25 -9.46 31 1 -1 33 2 -2 34 3 -2 30 4 -2 30 5 -1 32 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 26 1 12 13 1 12 27 2 13 33 1 14 18 1 14 30 1 15 19 1 15 32 1 16 17 1 16 34 1 17 36 1 18 38 1 19 38 1 20 23 1 35 20 -2 21 28 1 21 37 1 22 30 1 22 31 1 28 24 -1 29 25 -1 38 26 -1 27 31 1 27 32 1 28 29 1 29 35 1 31 38 1 32 36 1 33 36 1 33 37 1 34 35 1 34 37 1 11 39 1', 'C31H50O5', 502.353, 'C', 'A-191', 1166, '', '', '3', 1, NULL, NULL),
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(3879, 'Dimethyl bartogenate ', 'Dimethyl-2a,3b,19a-trihydroxyolean-12-en-24,28-dioate', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]1[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]2([C:28](=O)O[CH3:28001])[CH2:22][CH2:21][C@:20]([CH3:29])([CH3:30])[C@@H:19](O)[C@@:18]12[H])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@:5]5([H])[C@:10]4([CH3:25])[CH2:1][C@@H:2](O)[C@H:3](O)[C@:4]5([CH3:23])[C:24](=O)O[CH3:24001]', '[H][C@]34CC=C1[C@@](C)(CC[C@@]2(C(=O)OC)CC[C@](C)(C)[C@@H](O)[C@@]12[H])[C@]3(C)CC[C@]5([H])[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(C)C(=O)OC', '[H][C@:48]34[CH2:24][CH:125]=[C:144]1[C@@:42]([CH3:25])([CH2:28][CH2:24][C@@:47]2([C:179](=O)O[CH3:9999])[CH2:33][CH2:34][C@:28]([CH3:33])([CH3:51])[C@@H:82](O)[C@@:42]12[H])[C@:39]3([CH3:17])[CH2:33][CH2:18][C@:56]5([H])[C@:38]4([CH3:14])[CH2:38][C@@H:70](O)[C@H:81](O)[C@:59]5([CH3:28])[C:185](=O)O[CH3:9999]', '42 46 H 18.56 -6.72 H 13.59 -10.79 H 14.89 -8.57 C:30 18.99 -2.12 C:29 20.62 -2.13 C:24 11.60 -11.62 C:23 13.08 -11.67 C:27 17.36 -9.00 C:26 16.11 -6.85 C:25 13.59 -6.85 C:12 16.10 -5.45 C:11 14.86 -6.14 C:21 21.03 -4.01 C:22 21.03 -5.45 C:16 19.79 -7.55 C:6 14.86 -10.42 C:15 18.56 -8.28 C:7 16.10 -9.72 C:2 11.17 -8.28 C:19 18.56 -4.01 C:13 17.34 -6.14 C:3 11.17 -9.72 C:1 12.37 -7.55 C:20 19.79 -3.29 C:4 12.37 -10.42 C:18 18.56 -5.45 C:17 19.79 -6.14 C:5 13.59 -9.72 C:9 14.86 -7.55 C:14 17.34 -7.55 C:8 16.10 -8.28 C:10 13.59 -8.28 O 9.97 -7.56 O 9.98 -10.47 O 17.36 -3.32 O 12.22 -12.88 C:24001 11.45 -14.03 O 10.20 -11.62 C:28 21.02 -6.83 O 21.03 -8.23 C:28001 22.25 -8.90 O 22.22 -6.11 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 19 33 -2 22 34 -1 20 35 -2 6 36 1 36 37 1 6 38 2 27 39 -1 39 40 1 40 41 1 39 42 2', '42 46 H 18.56 -6.72 H 13.59 -10.79 H 14.89 -8.57 C 18.99 -2.12 C 20.62 -2.13 C 11.60 -11.62 C 13.08 -11.67 C 17.36 -9.00 C 16.11 -6.85 C 13.59 -6.85 C 16.10 -5.45 C 14.86 -6.14 C 21.03 -4.01 C 21.03 -5.45 C 19.79 -7.55 C 14.86 -10.42 C 18.56 -8.28 C 16.10 -9.72 C 11.17 -8.28 C 18.56 -4.01 C 17.34 -6.14 C 11.17 -9.72 C 12.37 -7.55 C 19.79 -3.29 C 12.37 -10.42 C 18.56 -5.45 C 19.79 -6.14 C 13.59 -9.72 C 14.86 -7.55 C 17.34 -7.55 C 16.10 -8.28 C 13.59 -8.28 O 9.97 -7.56 O 9.98 -10.47 O 17.36 -3.32 O 12.22 -12.88 C 11.45 -14.03 O 10.20 -11.62 C 21.02 -6.83 O 21.03 -8.23 C 22.25 -8.90 O 22.22 -6.11 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 19 33 -2 22 34 -1 20 35 -2 6 36 1 36 37 1 6 38 2 27 39 -1 39 40 1 40 41 1 39 42 2', '42 46 H 18.56 -6.72 H 13.59 -10.79 H 14.89 -8.57 C:51 18.99 -2.12 C:33 20.62 -2.13 C:185 11.60 -11.62 C:28 13.08 -11.67 C:25 17.36 -9.00 C:17 16.11 -6.85 C:14 13.59 -6.85 C:125 16.10 -5.45 C:24 14.86 -6.14 C:34 21.03 -4.01 C:33 21.03 -5.45 C:24 19.79 -7.55 C:18 14.86 -10.42 C:28 18.56 -8.28 C:33 16.10 -9.72 C:70 11.17 -8.28 C:82 18.56 -4.01 C:144 17.34 -6.14 C:81 11.17 -9.72 C:38 12.37 -7.55 C:28 19.79 -3.29 C:59 12.37 -10.42 C:42 18.56 -5.45 C:47 19.79 -6.14 C:56 13.59 -9.72 C:48 14.86 -7.55 C:42 17.34 -7.55 C:39 16.10 -8.28 C:38 13.59 -8.28 O 9.97 -7.56 O 9.98 -10.47 O 17.36 -3.32 O 12.22 -12.88 C 11.45 -14.03 O 10.20 -11.62 C:179 21.02 -6.83 O 21.03 -8.23 C 22.25 -8.90 O 22.22 -6.11 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 19 33 -2 22 34 -1 20 35 -2 6 36 1 36 37 1 6 38 2 27 39 -1 39 40 1 40 41 1 39 42 2', 'C32H50O7', 546.362, 'C', 'A-195', 1852, '', '', '3', 1, NULL, NULL),
(3880, '', 'Methyl-2b,3b-diacetoxyolean-12-en-30-oic acid-28-oate', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([C:30](=O)O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C[C@@](C)(C(=O)O)CC[C@]1(C(=O)OC)CC[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@](C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@]45C', '[H][C@@:42]12[CH2:42][C@@:44]([CH3:29])([C:183](=O)O)[CH2:30][CH2:34][C@:46]1([C:177](=O)O[CH3:9999])[CH2:23][CH2:28][C@:42]3([CH3:26])[C:143]2=[CH:123][CH2:23][C@@:48]5([H])[C@@:39]3([CH3:18])[CH2:33][CH2:18][C@@:55]4([H])[C@:37]([CH3:16])([CH3:28])[C@@H:78](O[C:9999]([CH3:9999])=O)[C@@H:70](O[C:9999]([CH3:9999])=O)[CH2:42][C@@:36]45[CH3:17]', '46 50 H 16.12 -10.36 H 14.82 -12.58 H 19.78 -8.51 C:28001 23.47 -10.69 C:29 21.84 -3.92 C:30 20.21 -3.91 C:27 18.59 -10.79 C:26 17.34 -8.64 C:25 14.82 -8.64 C:23 14.31 -13.46 O 23.44 -7.90 O 11.20 -9.35 O 11.21 -12.26 C:12 17.33 -7.24 C:11 16.09 -7.93 C:21 22.25 -5.80 C:15 19.78 -10.07 C:6 16.09 -12.21 C:7 17.33 -11.51 C:22 22.25 -7.24 C:16 21.01 -9.34 C:1 13.60 -9.34 O 22.25 -10.02 C:24 12.83 -13.41 C:28 22.24 -8.62 C:13 18.57 -7.93 C:2 12.40 -10.07 C:3 12.40 -11.51 C:19 19.78 -5.80 C:20 21.01 -5.08 C:14 18.57 -9.34 C:9 16.09 -9.34 C:5 14.82 -11.51 C:18 19.78 -7.24 C:8 17.33 -10.07 C:10 14.82 -10.07 C:4 13.60 -12.21 C:17 21.01 -7.93 C:2001 11.22 -7.95 C:2002 10.02 -7.23 O 12.45 -7.27 C:3001 9.97 -11.61 C:3002 8.79 -12.35 O 9.97 -10.21 O 20.81 -2.65 O 18.81 -3.91 32 1 -2 33 2 -2 34 3 -1 4 23 1 30 5 -2 30 6 -1 31 7 -2 35 8 -1 36 9 -1 37 10 -2 11 25 2 27 12 -1 28 13 -1 14 15 1 14 26 2 15 32 1 16 20 1 16 30 1 17 21 1 17 31 1 18 19 1 18 33 1 19 35 1 20 38 1 21 38 1 22 27 1 22 36 1 23 25 1 37 24 -1 38 25 -1 26 31 1 26 34 1 27 28 1 28 37 1 29 30 1 29 34 1 31 35 1 32 35 1 32 36 1 33 36 1 33 37 1 34 38 1 12 39 1 39 40 1 39 41 2 13 42 1 42 43 1 42 44 2 6 45 1 6 46 2', '46 50 H 16.12 -10.36 H 14.82 -12.58 H 19.78 -8.51 C 23.47 -10.69 C 21.84 -3.92 C 20.21 -3.91 C 18.59 -10.79 C 17.34 -8.64 C 14.82 -8.64 C 14.31 -13.46 O 23.44 -7.90 O 11.20 -9.35 O 11.21 -12.26 C 17.33 -7.24 C 16.09 -7.93 C 22.25 -5.80 C 19.78 -10.07 C 16.09 -12.21 C 17.33 -11.51 C 22.25 -7.24 C 21.01 -9.34 C 13.60 -9.34 O 22.25 -10.02 C 12.83 -13.41 C 22.24 -8.62 C 18.57 -7.93 C 12.40 -10.07 C 12.40 -11.51 C 19.78 -5.80 C 21.01 -5.08 C 18.57 -9.34 C 16.09 -9.34 C 14.82 -11.51 C 19.78 -7.24 C 17.33 -10.07 C 14.82 -10.07 C 13.60 -12.21 C 21.01 -7.93 C 11.22 -7.95 C 10.02 -7.23 O 12.45 -7.27 C 9.97 -11.61 C 8.79 -12.35 O 9.97 -10.21 O 20.81 -2.65 O 18.81 -3.91 32 1 -2 33 2 -2 34 3 -1 4 23 1 30 5 -2 30 6 -1 31 7 -2 35 8 -1 36 9 -1 37 10 -2 11 25 2 27 12 -1 28 13 -1 14 15 1 14 26 2 15 32 1 16 20 1 16 30 1 17 21 1 17 31 1 18 19 1 18 33 1 19 35 1 20 38 1 21 38 1 22 27 1 22 36 1 23 25 1 37 24 -1 38 25 -1 26 31 1 26 34 1 27 28 1 28 37 1 29 30 1 29 34 1 31 35 1 32 35 1 32 36 1 33 36 1 33 37 1 34 38 1 12 39 1 39 40 1 39 41 2 13 42 1 42 43 1 42 44 2 6 45 1 6 46 2', '46 50 H 16.12 -10.36 H 14.82 -12.58 H 19.78 -8.51 C 23.47 -10.69 C:29 21.84 -3.92 C:183 20.21 -3.91 C:26 18.59 -10.79 C:18 17.34 -8.64 C:17 14.82 -8.64 C:28 14.31 -13.46 O 23.44 -7.90 O 11.20 -9.35 O 11.21 -12.26 C:123 17.33 -7.24 C:23 16.09 -7.93 C:30 22.25 -5.80 C:28 19.78 -10.07 C:18 16.09 -12.21 C:33 17.33 -11.51 C:34 22.25 -7.24 C:23 21.01 -9.34 C:42 13.60 -9.34 O 22.25 -10.02 C:16 12.83 -13.41 C:177 22.24 -8.62 C:143 18.57 -7.93 C:70 12.40 -10.07 C:78 12.40 -11.51 C:42 19.78 -5.80 C:44 21.01 -5.08 C:42 18.57 -9.34 C:48 16.09 -9.34 C:55 14.82 -11.51 C:42 19.78 -7.24 C:39 17.33 -10.07 C:36 14.82 -10.07 C:37 13.60 -12.21 C:46 21.01 -7.93 C 11.22 -7.95 C 10.02 -7.23 O 12.45 -7.27 C 9.97 -11.61 C 8.79 -12.35 O 9.97 -10.21 O 20.81 -2.65 O 18.81 -3.91 32 1 -2 33 2 -2 34 3 -1 4 23 1 30 5 -2 30 6 -1 31 7 -2 35 8 -1 36 9 -1 37 10 -2 11 25 2 27 12 -1 28 13 -1 14 15 1 14 26 2 15 32 1 16 20 1 16 30 1 17 21 1 17 31 1 18 19 1 18 33 1 19 35 1 20 38 1 21 38 1 22 27 1 22 36 1 23 25 1 37 24 -1 38 25 -1 26 31 1 26 34 1 27 28 1 28 37 1 29 30 1 29 34 1 31 35 1 32 35 1 32 36 1 33 36 1 33 37 1 34 38 1 12 39 1 39 40 1 39 41 2 13 42 1 42 43 1 42 44 2 6 45 1 6 46 2', 'C35H52O8', 600.393, 'C', 'A-196', 835, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(3892, '', '3b,16b,22a,28-Tetrahydroxyolean-12-ene', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][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]([CH3:24])([CH3:23])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C)C[C@H](O)[C@]1(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@@:9999]12[CH2:9999][C@:9999]([CH3:9999])([CH3:9999])[CH2:9999][C@H:9999](O)[C@:9999]1([CH2:70]O)[C@@H:9999](O)[CH2:9999][C@:9999]5([CH3:9999])[C:145]2=[CH:124][CH2:24][C@:9999]4([H])[C@@:9999]3([CH3:9999])[CH2:37][CH2:28][C@H:78](O)[C@@:38]([CH3:9999])([CH3:9999])[C@:56]3([H])[CH2:19][CH2:9999][C@:9999]45[CH3:9999]', '37 41 H 18.59 -7.88 H 13.63 -11.95 H 14.93 -9.73 C:29 20.65 -3.30 C:30 19.02 -3.29 C:23 13.13 -12.83 C:24 11.64 -12.78 C:25 13.63 -8.01 C:26 16.15 -8.01 C:27 17.39 -10.17 O 21.06 -9.39 O 10.02 -11.63 O 19.76 -10.11 C:12 16.14 -6.61 C:2 11.21 -9.44 C:11 14.90 -7.30 C:21 21.06 -5.19 C:1 12.41 -8.71 C:6 14.90 -11.58 C:7 16.14 -10.89 C:22 21.06 -6.61 C:19 18.59 -5.19 C:28 21.05 -7.99 C:13 17.37 -7.30 C:3 11.21 -10.89 C:15 18.59 -9.44 C:16 19.82 -8.71 C:20 19.82 -4.46 C:4 12.41 -11.58 C:18 18.59 -6.61 C:5 13.63 -10.89 C:9 14.90 -8.71 C:10 13.63 -9.44 C:8 16.14 -9.44 C:14 17.37 -8.71 C:17 19.82 -7.30 O 22.26 -7.34 30 1 -1 31 2 -2 32 3 -2 28 4 -2 28 5 -1 29 6 -2 29 7 -1 33 8 -1 34 9 -1 35 10 -2 11 23 1 25 12 -1 27 13 -1 14 16 1 14 24 2 15 18 1 15 25 1 16 32 1 17 21 1 17 28 1 18 33 1 19 20 1 19 31 1 20 34 1 21 36 1 22 28 1 22 30 1 36 23 -1 24 30 1 24 35 1 25 29 1 26 27 1 26 35 1 27 36 1 29 31 1 30 36 1 31 33 1 32 33 1 32 34 1 34 35 1 21 37 -2', '37 41 H 18.59 -7.88 H 13.63 -11.95 H 14.93 -9.73 C 20.65 -3.30 C 19.02 -3.29 C 13.13 -12.83 C 11.64 -12.78 C 13.63 -8.01 C 16.15 -8.01 C 17.39 -10.17 O 21.06 -9.39 O 10.02 -11.63 O 19.76 -10.11 C 16.14 -6.61 C 11.21 -9.44 C 14.90 -7.30 C 21.06 -5.19 C 12.41 -8.71 C 14.90 -11.58 C 16.14 -10.89 C 21.06 -6.61 C 18.59 -5.19 C 21.05 -7.99 C 17.37 -7.30 C 11.21 -10.89 C 18.59 -9.44 C 19.82 -8.71 C 19.82 -4.46 C 12.41 -11.58 C 18.59 -6.61 C 13.63 -10.89 C 14.90 -8.71 C 13.63 -9.44 C 16.14 -9.44 C 17.37 -8.71 C 19.82 -7.30 O 22.26 -7.34 30 1 -1 31 2 -2 32 3 -2 28 4 -2 28 5 -1 29 6 -2 29 7 -1 33 8 -1 34 9 -1 35 10 -2 11 23 1 25 12 -1 27 13 -1 14 16 1 14 24 2 15 18 1 15 25 1 16 32 1 17 21 1 17 28 1 18 33 1 19 20 1 19 31 1 20 34 1 21 36 1 22 28 1 22 30 1 36 23 -1 24 30 1 24 35 1 25 29 1 26 27 1 26 35 1 27 36 1 29 31 1 30 36 1 31 33 1 32 33 1 32 34 1 34 35 1 21 37 -2', '37 41 H 18.59 -7.88 H 13.63 -11.95 H 14.93 -9.73 C 20.65 -3.30 C 19.02 -3.29 C 13.13 -12.83 C 11.64 -12.78 C 13.63 -8.01 C 16.15 -8.01 C 17.39 -10.17 O 21.06 -9.39 O 10.02 -11.63 O 19.76 -10.11 C:124 16.14 -6.61 C:28 11.21 -9.44 C:24 14.90 -7.30 C 21.06 -5.19 C:37 12.41 -8.71 C:19 14.90 -11.58 C 16.14 -10.89 C 21.06 -6.61 C 18.59 -5.19 C:70 21.05 -7.99 C:145 17.37 -7.30 C:78 11.21 -10.89 C 18.59 -9.44 C 19.82 -8.71 C 19.82 -4.46 C:38 12.41 -11.58 C 18.59 -6.61 C:56 13.63 -10.89 C 14.90 -8.71 C 13.63 -9.44 C 16.14 -9.44 C 17.37 -8.71 C 19.82 -7.30 O 22.26 -7.34 30 1 -1 31 2 -2 32 3 -2 28 4 -2 28 5 -1 29 6 -2 29 7 -1 33 8 -1 34 9 -1 35 10 -2 11 23 1 25 12 -1 27 13 -1 14 16 1 14 24 2 15 18 1 15 25 1 16 32 1 17 21 1 17 28 1 18 33 1 19 20 1 19 31 1 20 34 1 21 36 1 22 28 1 22 30 1 36 23 -1 24 30 1 24 35 1 25 29 1 26 27 1 26 35 1 27 36 1 29 31 1 30 36 1 31 33 1 32 33 1 32 34 1 34 35 1 21 37 -2', 'C30H50O4', 474.342, 'C', 'A-209', 528, '', '', '3', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(3893, 'Wistariasapogenol A', '3b,24,30-Trihydroxyolean-12-en-22-one', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH2:30]O)[CH2:21][C:22](=O)[C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]([CH3:23])([CH2:24]O)[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@@](C)(CO)CC(=O)[C@]1(C)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@]45C', '[H][C@@:47]12[CH2:43][C@@:39]([CH3:27])([CH2:68]O)[CH2:47][C:216](=O)[C@:48]1([CH3:21])[CH2:27][CH2:26][C@:42]5([CH3:25])[C:142]2=[CH:124][CH2:24][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:28][C@H:80](O)[C@:43]([CH3:24])([CH2:65]O)[C@:56]3([H])[CH2:19][CH2:33][C@:40]45[CH3:17]', '37 41 H 18.03 -11.02 H 14.37 -12.87 H 13.07 -15.09 C:29 20.09 -6.44 C:28 19.26 -9.04 C:27 16.83 -13.31 C:23 12.57 -15.97 C:25 13.07 -11.15 C:26 15.59 -11.15 O 21.70 -10.48 O 19.06 -5.17 O 11.70 -17.17 O 9.46 -14.77 C:12 15.58 -9.75 C:30 18.46 -6.43 C:24 11.08 -15.92 C:2 10.65 -12.58 C:11 14.34 -10.44 C:1 11.85 -11.85 C:6 14.34 -14.72 C:16 19.26 -11.85 C:15 18.03 -12.58 C:7 15.58 -14.03 C:21 20.50 -8.33 C:19 18.03 -8.33 C:22 20.50 -9.75 C:13 16.81 -10.44 C:3 10.65 -14.03 C:20 19.26 -7.60 C:18 18.03 -9.75 C:9 14.34 -11.85 C:5 13.07 -14.03 C:17 19.26 -10.44 C:14 16.81 -11.85 C:4 11.85 -14.72 C:10 13.07 -12.58 C:8 15.58 -12.58 30 1 -1 31 2 -2 32 3 -2 29 4 -2 33 5 -1 34 6 -2 35 7 -2 36 8 -1 37 9 -1 10 26 2 11 15 1 12 16 1 28 13 -1 14 18 1 14 27 2 29 15 -1 35 16 -1 17 19 1 17 28 1 18 31 1 19 36 1 20 23 1 20 32 1 21 22 1 21 33 1 22 34 1 23 37 1 24 26 1 24 29 1 25 29 1 25 30 1 26 33 1 27 30 1 27 34 1 28 35 1 30 33 1 31 36 1 31 37 1 32 35 1 32 36 1 34 37 1', '37 41 H 18.03 -11.02 H 14.37 -12.87 H 13.07 -15.09 C 20.09 -6.44 C 19.26 -9.04 C 16.83 -13.31 C 12.57 -15.97 C 13.07 -11.15 C 15.59 -11.15 O 21.70 -10.48 O 19.06 -5.17 O 11.70 -17.17 O 9.46 -14.77 C 15.58 -9.75 C 18.46 -6.43 C 11.08 -15.92 C 10.65 -12.58 C 14.34 -10.44 C 11.85 -11.85 C 14.34 -14.72 C 19.26 -11.85 C 18.03 -12.58 C 15.58 -14.03 C 20.50 -8.33 C 18.03 -8.33 C 20.50 -9.75 C 16.81 -10.44 C 10.65 -14.03 C 19.26 -7.60 C 18.03 -9.75 C 14.34 -11.85 C 13.07 -14.03 C 19.26 -10.44 C 16.81 -11.85 C 11.85 -14.72 C 13.07 -12.58 C 15.58 -12.58 30 1 -1 31 2 -2 32 3 -2 29 4 -2 33 5 -1 34 6 -2 35 7 -2 36 8 -1 37 9 -1 10 26 2 11 15 1 12 16 1 28 13 -1 14 18 1 14 27 2 29 15 -1 35 16 -1 17 19 1 17 28 1 18 31 1 19 36 1 20 23 1 20 32 1 21 22 1 21 33 1 22 34 1 23 37 1 24 26 1 24 29 1 25 29 1 25 30 1 26 33 1 27 30 1 27 34 1 28 35 1 30 33 1 31 36 1 31 37 1 32 35 1 32 36 1 34 37 1', '37 41 H 18.03 -11.02 H 14.37 -12.87 H 13.07 -15.09 C:27 20.09 -6.44 C:21 19.26 -9.04 C:25 16.83 -13.31 C:24 12.57 -15.97 C:16 13.07 -11.15 C:17 15.59 -11.15 O 21.70 -10.48 O 19.06 -5.17 O 11.70 -17.17 O 9.46 -14.77 C:124 15.58 -9.75 C:68 18.46 -6.43 C:65 11.08 -15.92 C:28 10.65 -12.58 C:24 14.34 -10.44 C:39 11.85 -11.85 C:19 14.34 -14.72 C:27 19.26 -11.85 C:26 18.03 -12.58 C:33 15.58 -14.03 C:47 20.50 -8.33 C:43 18.03 -8.33 C:216 20.50 -9.75 C:142 16.81 -10.44 C:80 10.65 -14.03 C:39 19.26 -7.60 C:47 18.03 -9.75 C:48 14.34 -11.85 C:56 13.07 -14.03 C:48 19.26 -10.44 C:42 16.81 -11.85 C:43 11.85 -14.72 C:37 13.07 -12.58 C:40 15.58 -12.58 30 1 -1 31 2 -2 32 3 -2 29 4 -2 33 5 -1 34 6 -2 35 7 -2 36 8 -1 37 9 -1 10 26 2 11 15 1 12 16 1 28 13 -1 14 18 1 14 27 2 29 15 -1 35 16 -1 17 19 1 17 28 1 18 31 1 19 36 1 20 23 1 20 32 1 21 22 1 21 33 1 22 34 1 23 37 1 24 26 1 24 29 1 25 29 1 25 30 1 26 33 1 27 30 1 27 34 1 28 35 1 30 33 1 31 36 1 31 37 1 32 35 1 32 36 1 34 37 1', 'C30H48O4', 472.342, 'P', 'A-210', 1181, 'Igual a 1558.69', '', '3', 1, NULL, NULL),
(3894, '23-Hydroxy imberbic acid triacetate methyl ester', 'Methyl-1a,3b,23-Triacetoxyolean-12-en-29-oate', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]4([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:24])([CH2:23]O[C:23001]([CH3:23002])=O)[C@@H:3](O[C:3001]([CH3:3002])=O)[CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(C(=O)OC)CC[C@]1(C)CC[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@@]5([H])[C@](C)(COC(C)=O)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]45C', '[H][C@@:46]12[CH2:40][C@:43]([CH3:19])([C:179](=O)O[CH3:9999])[CH2:29][CH2:36][C@:32]1([CH3:28])[CH2:27][CH2:26][C@:42]3([CH3:26])[C:144]2=[CH:122][CH2:23][C@@:38]4([H])[C@@:40]3([CH3:17])[CH2:32][CH2:18][C@@:42]5([H])[C@:41]([CH3:13])([CH2:66]O[C:9999]([CH3:9999])=O)[C@@H:70](O[C:9999]([CH3:9999])=O)[CH2:27][C@H:74](O[C:9999]([CH3:9999])=O)[C@:40]45[CH3:16]', '48 52 H 18.96 -9.81 H 15.29 -11.66 H 14.00 -13.89 C:29001 23.22 -4.21 C:23002 12.78 -18.39 C:3002 7.96 -13.64 C:1002 11.50 -7.16 C:30 19.39 -5.21 C:28 20.19 -7.79 C:27 17.76 -12.10 C:24 12.00 -14.71 C:26 16.51 -9.94 C:25 14.00 -9.94 O 14.88 -17.18 O 9.15 -11.49 O 10.29 -9.26 O 20.46 -3.93 C:12 16.50 -8.54 C:11 15.26 -9.23 C:21 21.43 -7.10 C:22 21.43 -8.54 C:16 20.19 -10.63 C:6 15.26 -13.52 C:15 18.96 -11.36 C:7 16.50 -12.82 C:23 13.49 -14.76 C:2 11.56 -11.36 C:19 18.96 -7.10 O 22.41 -5.22 O 12.75 -15.97 O 10.37 -13.56 O 12.77 -9.24 C:23001 13.49 -17.18 C:3001 9.14 -12.90 C:1001 11.50 -8.56 C:29 21.02 -5.22 C:13 17.74 -9.23 C:3 11.56 -12.82 C:1 12.77 -10.63 C:20 20.19 -6.37 C:17 20.19 -9.23 C:18 18.96 -8.54 C:9 15.26 -10.63 C:5 14.00 -12.82 C:14 17.74 -10.63 C:4 12.77 -13.52 C:8 16.50 -11.36 C:10 14.00 -11.36 42 1 -1 43 2 -2 44 3 -2 4 29 1 5 33 1 6 34 1 7 35 1 40 8 -1 41 9 -1 45 10 -2 46 11 -1 47 12 -1 48 13 -1 14 33 2 15 34 2 16 35 2 17 36 2 18 19 1 18 37 2 19 43 1 20 21 1 20 40 1 21 41 1 22 24 1 22 41 1 23 25 1 23 44 1 24 45 1 25 47 1 26 30 1 46 26 -2 27 38 1 27 39 1 28 40 1 28 42 1 29 36 1 30 33 1 31 34 1 38 31 -1 32 35 1 39 32 -2 40 36 -2 37 42 1 37 45 1 38 46 1 39 48 1 41 42 1 43 47 1 43 48 1 44 46 1 44 48 1 45 47 1', '48 52 H 18.96 -9.81 H 15.29 -11.66 H 14.00 -13.89 C 23.22 -4.21 C 12.78 -18.39 C 7.96 -13.64 C 11.50 -7.16 C 19.39 -5.21 C 20.19 -7.79 C 17.76 -12.10 C 12.00 -14.71 C 16.51 -9.94 C 14.00 -9.94 O 14.88 -17.18 O 9.15 -11.49 O 10.29 -9.26 O 20.46 -3.93 C 16.50 -8.54 C 15.26 -9.23 C 21.43 -7.10 C 21.43 -8.54 C 20.19 -10.63 C 15.26 -13.52 C 18.96 -11.36 C 16.50 -12.82 C 13.49 -14.76 C 11.56 -11.36 C 18.96 -7.10 O 22.41 -5.22 O 12.75 -15.97 O 10.37 -13.56 O 12.77 -9.24 C 13.49 -17.18 C 9.14 -12.90 C 11.50 -8.56 C 21.02 -5.22 C 17.74 -9.23 C 11.56 -12.82 C 12.77 -10.63 C 20.19 -6.37 C 20.19 -9.23 C 18.96 -8.54 C 15.26 -10.63 C 14.00 -12.82 C 17.74 -10.63 C 12.77 -13.52 C 16.50 -11.36 C 14.00 -11.36 42 1 -1 43 2 -2 44 3 -2 4 29 1 5 33 1 6 34 1 7 35 1 40 8 -1 41 9 -1 45 10 -2 46 11 -1 47 12 -1 48 13 -1 14 33 2 15 34 2 16 35 2 17 36 2 18 19 1 18 37 2 19 43 1 20 21 1 20 40 1 21 41 1 22 24 1 22 41 1 23 25 1 23 44 1 24 45 1 25 47 1 26 30 1 46 26 -2 27 38 1 27 39 1 28 40 1 28 42 1 29 36 1 30 33 1 31 34 1 38 31 -1 32 35 1 39 32 -2 40 36 -2 37 42 1 37 45 1 38 46 1 39 48 1 41 42 1 43 47 1 43 48 1 44 46 1 44 48 1 45 47 1', '48 52 H 18.96 -9.81 H 15.29 -11.66 H 14.00 -13.89 C 23.22 -4.21 C 12.78 -18.39 C 7.96 -13.64 C 11.50 -7.16 C:19 19.39 -5.21 C:28 20.19 -7.79 C:26 17.76 -12.10 C:13 12.00 -14.71 C:17 16.51 -9.94 C:16 14.00 -9.94 O 14.88 -17.18 O 9.15 -11.49 O 10.29 -9.26 O 20.46 -3.93 C:122 16.50 -8.54 C:23 15.26 -9.23 C:29 21.43 -7.10 C:36 21.43 -8.54 C:27 20.19 -10.63 C:18 15.26 -13.52 C:26 18.96 -11.36 C:32 16.50 -12.82 C:66 13.49 -14.76 C:27 11.56 -11.36 C:40 18.96 -7.10 O 22.41 -5.22 O 12.75 -15.97 O 10.37 -13.56 O 12.77 -9.24 C 13.49 -17.18 C 9.14 -12.90 C 11.50 -8.56 C:179 21.02 -5.22 C:144 17.74 -9.23 C:70 11.56 -12.82 C:74 12.77 -10.63 C:43 20.19 -6.37 C:32 20.19 -9.23 C:46 18.96 -8.54 C:38 15.26 -10.63 C:42 14.00 -12.82 C:42 17.74 -10.63 C:41 12.77 -13.52 C:40 16.50 -11.36 C:40 14.00 -11.36 42 1 -1 43 2 -2 44 3 -2 4 29 1 5 33 1 6 34 1 7 35 1 40 8 -1 41 9 -1 45 10 -2 46 11 -1 47 12 -1 48 13 -1 14 33 2 15 34 2 16 35 2 17 36 2 18 19 1 18 37 2 19 43 1 20 21 1 20 40 1 21 41 1 22 24 1 22 41 1 23 25 1 23 44 1 24 45 1 25 47 1 26 30 1 46 26 -2 27 38 1 27 39 1 28 40 1 28 42 1 29 36 1 30 33 1 31 34 1 38 31 -1 32 35 1 39 32 -2 40 36 -2 37 42 1 37 45 1 38 46 1 39 48 1 41 42 1 43 47 1 43 48 1 44 46 1 44 48 1 45 47 1', 'C37H56O8', 628.415, 'C', 'A-214', 680, '', '', '3', 1, NULL, NULL),
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