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
(2269, '', '25-Ethyl,23-methyl-19-nor-24-methylene-3,4-seco-4(28)-lanosten-10,3-olide', 'Terpenoids', 'Triterpenoids', 'Lanostanes', '[H][C@@:5]3([C:4](=[CH2:28])[CH3:29])[CH2:6][CH2:7][C@:8]1([H])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([CH3:18])[C@@H:17]([CH:20]([CH3:21])[CH2:22][CH:23]([CH3:31])[C:24](=[CH2:24001])[C:25]([CH3:27])([CH3:26])[CH2:25001][CH3:25002])[CH2:16][CH2:15][C@@:14]12[CH3:30])[C:10]34[CH2:1][CH2:2][C:3](=O)O4', '[H][C@@]3(C(=C)C)CC[C@]1([H])[C@]([H])(CC[C@]2(C)[C@@H](C(C)CC(C)C(=C)C(C)(C)CC)CC[C@@]12C)C34CCC(=O)O4', '[H][C@@:55]3([C:147](=[CH2:115])[CH3:23])[CH2:30][CH2:31][C@:48]1([H])[C@:32]([H])([CH2:49][CH2:33][C@:46]2([CH3:15])[C@@H:51]([CH:37]([CH3:19])[CH2:31][CH:28]([CH3:19])[C:157](=[CH2:108])[C:40]([CH3:27])([CH3:27])[CH2:33][CH3:9])[CH2:28][CH2:33][C@@:49]12[CH3:17])[C:92]34[CH2:30][CH2:32][C:177](=O)O4', '38 41 C:30 18.22 -11.46 H 16.96 -9.64 C:12 16.95 -7.86 C:11 15.71 -8.58 C:6 15.71 -12.89 C:29 11.96 -12.19 C:7 16.95 -12.19 C:13 18.20 -8.58 C:9 15.71 -9.99 C:5 14.42 -12.19 C:4 13.19 -12.89 C:14 18.20 -9.99 C:10 14.42 -10.73 C:8 16.95 -10.73 H 14.42 -13.28 H 15.74 -11.02 C:15 19.53 -10.41 C:16 20.37 -9.29 C:17 19.53 -8.15 C:20 19.98 -6.79 C:22 21.38 -6.50 C:21 19.03 -5.72 C:23 22.31 -7.54 C:24 23.70 -7.25 C:25 24.64 -8.33 C:26 26.05 -8.02 C:27 24.20 -9.65 C:18 18.21 -7.16 O 13.90 -9.43 C:1 13.21 -11.43 C:2 12.00 -10.73 C:3 12.34 -9.37 O 11.42 -8.32 C:31 21.87 -8.88 C:24001 24.14 -5.92 C:25001 25.08 -6.99 C:25002 26.46 -6.71 C:28 13.19 -14.30 12 1 -2 14 2 -1 3 4 1 3 8 1 4 9 1 5 7 1 5 10 1 6 11 1 7 14 1 8 12 1 9 13 1 9 14 1 10 11 1 10 13 1 12 14 1 10 15 -2 9 16 -2 17 18 1 18 19 1 8 19 1 12 17 1 19 20 -1 20 21 1 20 22 1 21 23 1 23 24 1 24 25 1 25 26 1 25 27 1 8 28 -1 13 29 1 13 30 1 30 31 1 31 32 1 32 29 1 32 33 2 23 34 1 24 35 2 25 36 1 36 37 1 11 38 2', '38 41 C 18.22 -11.46 H 16.96 -9.64 C 16.95 -7.86 C 15.71 -8.58 C 15.71 -12.89 C 11.96 -12.19 C 16.95 -12.19 C 18.20 -8.58 C 15.71 -9.99 C 14.42 -12.19 C 13.19 -12.89 C 18.20 -9.99 C 14.42 -10.73 C 16.95 -10.73 H 14.42 -13.28 H 15.74 -11.02 C 19.53 -10.41 C 20.37 -9.29 C 19.53 -8.15 C 19.98 -6.79 C 21.38 -6.50 C 19.03 -5.72 C 22.31 -7.54 C 23.70 -7.25 C 24.64 -8.33 C 26.05 -8.02 C 24.20 -9.65 C 18.21 -7.16 O 13.90 -9.43 C 13.21 -11.43 C 12.00 -10.73 C 12.34 -9.37 O 11.42 -8.32 C 21.87 -8.88 C 24.14 -5.92 C 25.08 -6.99 C 26.46 -6.71 C 13.19 -14.30 12 1 -2 14 2 -1 3 4 1 3 8 1 4 9 1 5 7 1 5 10 1 6 11 1 7 14 1 8 12 1 9 13 1 9 14 1 10 11 1 10 13 1 12 14 1 10 15 -2 9 16 -2 17 18 1 18 19 1 8 19 1 12 17 1 19 20 -1 20 21 1 20 22 1 21 23 1 23 24 1 24 25 1 25 26 1 25 27 1 8 28 -1 13 29 1 13 30 1 30 31 1 31 32 1 32 29 1 32 33 2 23 34 1 24 35 2 25 36 1 36 37 1 11 38 2', '38 41 C:17 18.22 -11.46 H 16.96 -9.64 C:33 16.95 -7.86 C:49 15.71 -8.58 C:30 15.71 -12.89 C:23 11.96 -12.19 C:31 16.95 -12.19 C:46 18.20 -8.58 C:32 15.71 -9.99 C:55 14.42 -12.19 C:147 13.19 -12.89 C:49 18.20 -9.99 C:92 14.42 -10.73 C:48 16.95 -10.73 H 14.42 -13.28 H 15.74 -11.02 C:33 19.53 -10.41 C:28 20.37 -9.29 C:51 19.53 -8.15 C:37 19.98 -6.79 C:31 21.38 -6.50 C:19 19.03 -5.72 C:28 22.31 -7.54 C:157 23.70 -7.25 C:40 24.64 -8.33 C:27 26.05 -8.02 C:27 24.20 -9.65 C:15 18.21 -7.16 O 13.90 -9.43 C:30 13.21 -11.43 C:32 12.00 -10.73 C:177 12.34 -9.37 O 11.42 -8.32 C:19 21.87 -8.88 C:108 24.14 -5.92 C:33 25.08 -6.99 C:9 26.46 -6.71 C:115 13.19 -14.30 12 1 -2 14 2 -1 3 4 1 3 8 1 4 9 1 5 7 1 5 10 1 6 11 1 7 14 1 8 12 1 9 13 1 9 14 1 10 11 1 10 13 1 12 14 1 10 15 -2 9 16 -2 17 18 1 18 19 1 8 19 1 12 17 1 19 20 -1 20 21 1 20 22 1 21 23 1 23 24 1 24 25 1 25 26 1 25 27 1 8 28 -1 13 29 1 13 30 1 30 31 1 31 32 1 32 29 1 32 33 2 23 34 1 24 35 2 25 36 1 36 37 1 11 38 2', 'C33H54O2', 482.376, 'C', 'ph_65_1153_1', 573, '', '', '1', 1, NULL, NULL),
(2270, '', '24-Ethyl,24-methyl-19-nor-3,4-seco-4(28),25(26)-lanostadiene-10,3-olide', 'Terpenoids', 'Triterpenoids', 'Lanostanes', '[H][C@@:5]3([C:4](=[CH2:28])[CH3:29])[CH2:6][CH2:7][C@:8]1([H])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([CH3:18])[C@@H:17]([CH:20]([CH3:21])[CH2:22][CH2:23][C:24]([CH3:24101])([CH2:24002][CH3:24001])[C:25](=[CH2:27])[CH3:26])[CH2:16][CH2:15][C@@:14]12[CH3:30])[C:10]34[CH2:1][CH2:2][C:3](=O)O4', '[H][C@@]3(C(=C)C)CC[C@]1([H])[C@]([H])(CC[C@]2(C)[C@@H](C(C)CCC(C)(CC)C(=C)C)CC[C@@]12C)C34CCC(=O)O4', '[H][C@@:55]3([C:147](=[CH2:115])[CH3:23])[CH2:30][CH2:31][C@:48]1([H])[C@:32]([H])([CH2:49][CH2:33][C@:45]2([CH3:15])[C@@H:51]([CH:37]([CH3:19])[CH2:31][CH2:36][C:42]([CH3:22])([CH2:8][CH3:32])[C:150](=[CH2:111])[CH3:19])[CH2:28][CH2:33][C@@:49]12[CH3:17])[C:92]34[CH2:30][CH2:32][C:177](=O)O4', '37 40 H 14.60 -13.29 H 17.14 -9.64 H 15.91 -11.02 C:28 13.36 -14.31 C:29 12.13 -12.19 C:21 19.21 -5.73 C:27 24.37 -9.65 C:26 26.23 -8.03 C:18 18.39 -7.17 C:30 18.40 -11.46 O 11.59 -8.33 C:2 12.17 -10.73 C:16 20.55 -9.29 C:1 13.38 -11.43 C:6 15.88 -12.90 C:7 17.13 -12.19 C:11 15.88 -8.58 C:12 17.13 -7.87 C:15 19.71 -10.41 C:22 21.56 -6.51 O 14.08 -9.43 C:4 13.36 -12.90 C:3 12.51 -9.37 C:24 23.87 -7.26 C:23 22.49 -7.55 C:20 20.16 -6.80 C:17 19.71 -8.16 C:25 24.81 -8.34 C:5 14.60 -12.19 C:8 17.13 -10.73 C:9 15.88 -9.99 C:13 18.38 -8.58 C:14 18.38 -9.99 C:10 14.60 -10.73 C:24101 23.68 -5.87 C:24002 25.10 -6.59 C:24001 26.30 -7.33 29 1 -2 30 2 -1 31 3 -2 4 22 2 5 22 1 6 26 1 7 28 2 8 28 1 32 9 -1 33 10 -2 11 23 2 12 14 1 12 23 1 13 19 1 13 27 1 14 34 1 15 16 1 15 29 1 16 30 1 17 18 1 17 31 1 18 32 1 19 33 1 20 25 1 20 26 1 21 23 1 21 34 1 22 29 1 24 25 1 24 28 1 27 26 -1 27 32 1 29 34 1 30 31 1 30 33 1 31 34 1 32 33 1 24 35 1 24 36 1 36 37 1', '37 40 H 14.60 -13.29 H 17.14 -9.64 H 15.91 -11.02 C 13.36 -14.31 C 12.13 -12.19 C 19.21 -5.73 C 24.37 -9.65 C 26.23 -8.03 C 18.39 -7.17 C 18.40 -11.46 O 11.59 -8.33 C 12.17 -10.73 C 20.55 -9.29 C 13.38 -11.43 C 15.88 -12.90 C 17.13 -12.19 C 15.88 -8.58 C 17.13 -7.87 C 19.71 -10.41 C 21.56 -6.51 O 14.08 -9.43 C 13.36 -12.90 C 12.51 -9.37 C 23.87 -7.26 C 22.49 -7.55 C 20.16 -6.80 C 19.71 -8.16 C 24.81 -8.34 C 14.60 -12.19 C 17.13 -10.73 C 15.88 -9.99 C 18.38 -8.58 C 18.38 -9.99 C 14.60 -10.73 C 23.68 -5.87 C 25.10 -6.59 C 26.30 -7.33 29 1 -2 30 2 -1 31 3 -2 4 22 2 5 22 1 6 26 1 7 28 2 8 28 1 32 9 -1 33 10 -2 11 23 2 12 14 1 12 23 1 13 19 1 13 27 1 14 34 1 15 16 1 15 29 1 16 30 1 17 18 1 17 31 1 18 32 1 19 33 1 20 25 1 20 26 1 21 23 1 21 34 1 22 29 1 24 25 1 24 28 1 27 26 -1 27 32 1 29 34 1 30 31 1 30 33 1 31 34 1 32 33 1 24 35 1 24 36 1 36 37 1', '37 40 H 14.60 -13.29 H 17.14 -9.64 H 15.91 -11.02 C:115 13.36 -14.31 C:23 12.13 -12.19 C:19 19.21 -5.73 C:111 24.37 -9.65 C:19 26.23 -8.03 C:15 18.39 -7.17 C:17 18.40 -11.46 O 11.59 -8.33 C:32 12.17 -10.73 C:28 20.55 -9.29 C:30 13.38 -11.43 C:30 15.88 -12.90 C:31 17.13 -12.19 C:49 15.88 -8.58 C:33 17.13 -7.87 C:33 19.71 -10.41 C:31 21.56 -6.51 O 14.08 -9.43 C:147 13.36 -12.90 C:177 12.51 -9.37 C:42 23.87 -7.26 C:36 22.49 -7.55 C:37 20.16 -6.80 C:51 19.71 -8.16 C:150 24.81 -8.34 C:55 14.60 -12.19 C:48 17.13 -10.73 C:32 15.88 -9.99 C:45 18.38 -8.58 C:49 18.38 -9.99 C:92 14.60 -10.73 C:22 23.68 -5.87 C:8 25.10 -6.59 C:32 26.30 -7.33 29 1 -2 30 2 -1 31 3 -2 4 22 2 5 22 1 6 26 1 7 28 2 8 28 1 32 9 -1 33 10 -2 11 23 2 12 14 1 12 23 1 13 19 1 13 27 1 14 34 1 15 16 1 15 29 1 16 30 1 17 18 1 17 31 1 18 32 1 19 33 1 20 25 1 20 26 1 21 23 1 21 34 1 22 29 1 24 25 1 24 28 1 27 26 -1 27 32 1 29 34 1 30 31 1 30 33 1 31 34 1 32 33 1 24 35 1 24 36 1 36 37 1', 'C32H52O2', 468.365, 'C', 'ph_65_1153_2', 573, '', '', '1', 1, NULL, NULL),
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(2279, 'Dicinnamide', '(E)-2,3-dehydroputrescine-1,4-dicinnamamide', 'Alkaloids', 'Phenyl-alkanoids', 'Phenylpropanoids', '[H]N([CH2:1][CH2:2][CH2:3][CH2:4]N([H])[C:109](=O)[CH:101]=[CH:102][c:103]1[cH:104][cH:105][cH:106][cH:107][cH:108]1)[C:209](=O)[CH:201]=[CH:202][c:203]2[cH:208][cH:207][cH:206][cH:205][cH:204]2', '[H]N(CCCCN([H])C(=O)C=Cc1ccccc1)C(=O)C=Cc2ccccc2', '[H]N([CH2:38][CH2:27][CH2:27][CH2:38]N([H])[C:165](=O)[CH:122]=[CH:138][c:135]1[cH:129][cH:127][cH:129][cH:127][cH:129]1)[C:165](=O)[CH:122]=[CH:138][c:135]2[cH:129][cH:127][cH:129][cH:127][cH:129]2', '28 29 H 21.98 -8.28 H 15.92 -11.78 O 23.19 -11.78 O 14.70 -8.28 C:101 24.40 -9.68 C:201 13.49 -10.38 C:102 25.62 -10.38 C:202 12.28 -9.68 C:106 29.25 -8.28 C:206 8.64 -11.78 C:107 29.25 -9.68 C:105 28.04 -7.58 C:205 9.85 -12.48 C:207 8.64 -10.38 C:108 28.04 -10.38 C:104 26.83 -8.28 C:204 11.07 -11.78 C:208 9.85 -9.68 C:3 19.55 -9.68 C:2 18.34 -10.38 C:4 20.77 -10.38 C:1 17.13 -9.68 C:109 23.19 -10.38 C:209 14.70 -9.68 C:103 26.83 -9.68 C:203 11.07 -10.38 N 21.98 -9.68 N 15.92 -10.38 1 27 1 2 28 1 3 23 2 4 24 2 5 7 2 5 23 1 6 8 2 6 24 1 7 25 1 8 26 1 9 11 2 9 12 1 10 13 1 10 14 2 11 15 1 12 16 2 13 17 2 14 18 1 15 25 2 16 25 1 17 26 1 18 26 2 19 20 1 19 21 1 20 22 1 21 27 1 22 28 1 23 27 1 24 28 1', '28 29 H 21.98 -8.28 H 15.92 -11.78 O 23.19 -11.78 O 14.70 -8.28 C 24.40 -9.68 C 13.49 -10.38 C 25.62 -10.38 C 12.28 -9.68 C 29.25 -8.28 C 8.64 -11.78 C 29.25 -9.68 C 28.04 -7.58 C 9.85 -12.48 C 8.64 -10.38 C 28.04 -10.38 C 26.83 -8.28 C 11.07 -11.78 C 9.85 -9.68 C 19.55 -9.68 C 18.34 -10.38 C 20.77 -10.38 C 17.13 -9.68 C 23.19 -10.38 C 14.70 -9.68 C 26.83 -9.68 C 11.07 -10.38 N 21.98 -9.68 N 15.92 -10.38 1 27 1 2 28 1 3 23 2 4 24 2 5 7 2 5 23 1 6 8 2 6 24 1 7 25 1 8 26 1 9 11 2 9 12 1 10 13 1 10 14 2 11 15 1 12 16 2 13 17 2 14 18 1 15 25 2 16 25 1 17 26 1 18 26 2 19 20 1 19 21 1 20 22 1 21 27 1 22 28 1 23 27 1 24 28 1', '28 29 H 21.98 -8.28 H 15.92 -11.78 O 23.19 -11.78 O 14.70 -8.28 C:122 24.40 -9.68 C:122 13.49 -10.38 C:138 25.62 -10.38 C:138 12.28 -9.68 C:129 29.25 -8.28 C:129 8.64 -11.78 C:127 29.25 -9.68 C:127 28.04 -7.58 C:127 9.85 -12.48 C:127 8.64 -10.38 C:129 28.04 -10.38 C:129 26.83 -8.28 C:129 11.07 -11.78 C:129 9.85 -9.68 C:27 19.55 -9.68 C:27 18.34 -10.38 C:38 20.77 -10.38 C:38 17.13 -9.68 C:165 23.19 -10.38 C:165 14.70 -9.68 C:135 26.83 -9.68 C:135 11.07 -10.38 N 21.98 -9.68 N 15.92 -10.38 1 27 1 2 28 1 3 23 2 4 24 2 5 7 2 5 23 1 6 8 2 6 24 1 7 25 1 8 26 1 9 11 2 9 12 1 10 13 1 10 14 2 11 15 1 12 16 2 13 17 2 14 18 1 15 25 2 16 25 1 17 26 1 18 26 2 19 20 1 19 21 1 20 22 1 21 27 1 22 28 1 23 27 1 24 28 1', 'C22H24N2O2', 348.264, 'D', 'CRTCA_2004_605_2', 413, '', '', '2', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2280, '', '3b,7b,20,23Õ-tetrahydroxy-11,15-dioxolanosta-8-en-26-oic acid', 'Terpenoids', 'Triterpenoids', 'Lanostanes', '[H][C@@:5]34[CH2:6][C@H:7](O)[C:8]1=[C:9]([C:11](=O)[CH2:12][C@:13]2([CH3:18])[C@@H:17]([C@@:20]([CH3:21])(O)[CH2:22][CH:23](O)[CH2:24][CH:25]([CH3:26])[C:27](=O)O)[CH2:16][C:15](=O)[C@@:14]12[CH3:30])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@:4]4([CH3:28])[CH3:29]', '[H][C@@]34C[C@H](O)C1=C(C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)CC(O)CC(C)C(=O)O)CC(=O)[C@@]12C)[C@@]3(C)CC[C@H](O)[C@]4(C)C', '[H][C@@:49]34[CH2:27][C@H:67](O)[C:157]1=[C:143]([C:198](=O)[CH2:51][C@:46]2([CH3:19])[C@@H:50]([C@@:73]([CH3:26])(O)[CH2:49][CH:75](O)[CH2:37][CH:34]([CH3:16])[C:179](=O)O)[CH2:36][C:218](=O)[C@@:60]12[CH3:25])[C@@:39]3([CH3:19])[CH2:35][CH2:28][C@H:79](O)[C@:39]4([CH3:28])[CH3:16]', '39 42 H 6.61 -10.07 C:26 18.09 -4.89 C:29 4.62 -10.89 C:28 6.12 -10.94 C:21 11.16 -2.62 C:19 6.61 -6.14 C:30 10.36 -8.29 C:18 10.35 -4.05 O 17.18 -7.54 O 6.66 -4.77 O 12.08 -8.56 O 14.90 -6.78 O 13.96 -5.74 O 10.28 -9.73 O 3.00 -9.74 O 12.51 -2.37 C:2 4.18 -7.56 C:1 5.40 -6.83 C:16 12.47 -6.14 C:12 9.10 -4.73 C:24 15.77 -4.13 C:22 13.47 -3.39 C:6 7.88 -9.70 C:27 16.27 -6.51 C:11 7.88 -5.44 C:15 11.65 -7.25 C:9 7.88 -6.83 C:8 9.10 -7.56 C:25 16.70 -5.19 C:23 14.40 -4.42 C:7 9.10 -9.01 C:3 4.18 -9.01 C:17 11.65 -5.01 C:4 5.40 -9.70 C:20 12.09 -3.68 C:5 6.61 -9.01 C:10 6.61 -7.56 C:14 10.34 -6.83 C:13 10.34 -5.44 36 1 -2 2 29 1 34 3 -1 34 4 -2 35 5 -2 37 6 -1 38 7 -2 39 8 -1 9 24 2 10 25 2 11 26 2 12 24 1 13 30 1 31 14 -1 32 15 -1 35 16 -1 17 18 1 17 32 1 18 37 1 19 26 1 19 33 1 20 25 1 20 39 1 21 29 1 21 30 1 22 30 1 22 35 1 23 31 1 23 36 1 24 29 1 25 27 1 26 38 1 27 28 2 27 37 1 28 31 1 28 38 1 32 34 1 33 35 -1 33 39 1 34 36 1 36 37 1 38 39 1', '39 42 H 6.61 -10.07 C 18.09 -4.89 C 4.62 -10.89 C 6.12 -10.94 C 11.16 -2.62 C 6.61 -6.14 C 10.36 -8.29 C 10.35 -4.05 O 17.18 -7.54 O 6.66 -4.77 O 12.08 -8.56 O 14.90 -6.78 O 13.96 -5.74 O 10.28 -9.73 O 3.00 -9.74 O 12.51 -2.37 C 4.18 -7.56 C 5.40 -6.83 C 12.47 -6.14 C 9.10 -4.73 C 15.77 -4.13 C 13.47 -3.39 C 7.88 -9.70 C 16.27 -6.51 C 7.88 -5.44 C 11.65 -7.25 C 7.88 -6.83 C 9.10 -7.56 C 16.70 -5.19 C 14.40 -4.42 C 9.10 -9.01 C 4.18 -9.01 C 11.65 -5.01 C 5.40 -9.70 C 12.09 -3.68 C 6.61 -9.01 C 6.61 -7.56 C 10.34 -6.83 C 10.34 -5.44 36 1 -2 2 29 1 34 3 -1 34 4 -2 35 5 -2 37 6 -1 38 7 -2 39 8 -1 9 24 2 10 25 2 11 26 2 12 24 1 13 30 1 31 14 -1 32 15 -1 35 16 -1 17 18 1 17 32 1 18 37 1 19 26 1 19 33 1 20 25 1 20 39 1 21 29 1 21 30 1 22 30 1 22 35 1 23 31 1 23 36 1 24 29 1 25 27 1 26 38 1 27 28 2 27 37 1 28 31 1 28 38 1 32 34 1 33 35 -1 33 39 1 34 36 1 36 37 1 38 39 1', '39 42 H 6.61 -10.07 C:16 18.09 -4.89 C:16 4.62 -10.89 C:28 6.12 -10.94 C:26 11.16 -2.62 C:19 6.61 -6.14 C:25 10.36 -8.29 C:19 10.35 -4.05 O 17.18 -7.54 O 6.66 -4.77 O 12.08 -8.56 O 14.90 -6.78 O 13.96 -5.74 O 10.28 -9.73 O 3.00 -9.74 O 12.51 -2.37 C:28 4.18 -7.56 C:35 5.40 -6.83 C:36 12.47 -6.14 C:51 9.10 -4.73 C:37 15.77 -4.13 C:49 13.47 -3.39 C:27 7.88 -9.70 C:179 16.27 -6.51 C:198 7.88 -5.44 C:218 11.65 -7.25 C:143 7.88 -6.83 C:157 9.10 -7.56 C:34 16.70 -5.19 C:75 14.40 -4.42 C:67 9.10 -9.01 C:79 4.18 -9.01 C:50 11.65 -5.01 C:39 5.40 -9.70 C:73 12.09 -3.68 C:49 6.61 -9.01 C:39 6.61 -7.56 C:60 10.34 -6.83 C:46 10.34 -5.44 36 1 -2 2 29 1 34 3 -1 34 4 -2 35 5 -2 37 6 -1 38 7 -2 39 8 -1 9 24 2 10 25 2 11 26 2 12 24 1 13 30 1 31 14 -1 32 15 -1 35 16 -1 17 18 1 17 32 1 18 37 1 19 26 1 19 33 1 20 25 1 20 39 1 21 29 1 21 30 1 22 30 1 22 35 1 23 31 1 23 36 1 24 29 1 25 27 1 26 38 1 27 28 2 27 37 1 28 31 1 28 38 1 32 34 1 33 35 -1 33 39 1 34 36 1 36 37 1 38 39 1', 'C30H46O8', 534.324, 'C', 'JNP_67_1110_1', 2051, '', '', '1', 1, NULL, NULL),
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(2291, 'Koelpinin-B', '3b-acetoxy-28-nor-lup-12,17-dien-16a-ol', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]34[CH2:6][CH2:7][C@@:8]2([CH3:26])[C@:14]1([CH3:27])[CH2:15][C@@H:16](O)[C:17]5=[C:18]([C:13]1=[CH:12][CH2:11][C@:9]2([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]4([CH3:23])[CH3:24])[C@H:19]([CH:20]([CH3:30])[CH3:29])[CH2:21][CH2:22]5', '[H][C@@]34CC[C@@]2(C)[C@]1(C)C[C@@H](O)C5=C(C1=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(C)=O)[C@]4(C)C)[C@H](C(C)C)CC5', '[H][C@@:49]34[CH2:18][CH2:32][C@@:40]2([CH3:19])[C@:46]1([CH3:21])[CH2:29][C@@H:78](O)[C:155]5=[C:153]([C:149]1=[CH:129][CH2:32][C@:49]2([H])[C@@:39]3([CH3:17])[CH2:39][CH2:24][C@H:80](O[C:170]([CH3:21])=O)[C@:41]4([CH3:27])[CH3:15])[C@H:48]([CH:28]([CH3:18])[CH3:17])[CH2:31][CH2:49]5', '36 40 C:5 18.25 -13.10 C:10 18.25 -11.63 C:1 17.02 -10.92 C:2 15.80 -11.63 C:3 15.80 -13.10 C:4 17.02 -13.80 C:6 19.50 -13.80 C:7 20.73 -13.10 C:8 20.73 -11.63 C:9 19.50 -10.92 C:14 21.98 -10.92 C:13 21.98 -9.49 C:12 20.73 -8.76 C:11 19.50 -9.49 C:15 23.23 -11.63 C:16 24.48 -10.92 C:17 24.48 -9.49 C:18 23.23 -8.76 C:24 16.08 -15.02 C:23 17.84 -14.97 C:25 18.25 -10.21 C:26 20.73 -10.21 C:27 21.98 -12.36 H 18.25 -14.01 H 19.50 -11.85 C:22 25.50 -8.52 C:21 24.94 -7.23 C:19 23.53 -7.39 C:20 22.58 -6.35 C:29 23.02 -5.01 C:30 21.20 -6.65 O 14.61 -13.80 C:3001 13.38 -13.13 C:3002 12.23 -13.84 O 13.38 -11.74 O 25.67 -11.60 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 2 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 2 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 28 29 -2 29 30 1 29 31 1 5 32 -1 32 33 1 33 34 1 33 35 2 16 36 -2', '36 40 C 18.25 -13.10 C 18.25 -11.63 C 17.02 -10.92 C 15.80 -11.63 C 15.80 -13.10 C 17.02 -13.80 C 19.50 -13.80 C 20.73 -13.10 C 20.73 -11.63 C 19.50 -10.92 C 21.98 -10.92 C 21.98 -9.49 C 20.73 -8.76 C 19.50 -9.49 C 23.23 -11.63 C 24.48 -10.92 C 24.48 -9.49 C 23.23 -8.76 C 16.08 -15.02 C 17.84 -14.97 C 18.25 -10.21 C 20.73 -10.21 C 21.98 -12.36 H 18.25 -14.01 H 19.50 -11.85 C 25.50 -8.52 C 24.94 -7.23 C 23.53 -7.39 C 22.58 -6.35 C 23.02 -5.01 C 21.20 -6.65 O 14.61 -13.80 C 13.38 -13.13 C 12.23 -13.84 O 13.38 -11.74 O 25.67 -11.60 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 2 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 2 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 28 29 -2 29 30 1 29 31 1 5 32 -1 32 33 1 33 34 1 33 35 2 16 36 -2', '36 40 C:49 18.25 -13.10 C:39 18.25 -11.63 C:39 17.02 -10.92 C:24 15.80 -11.63 C:80 15.80 -13.10 C:41 17.02 -13.80 C:18 19.50 -13.80 C:32 20.73 -13.10 C:40 20.73 -11.63 C:49 19.50 -10.92 C:46 21.98 -10.92 C:149 21.98 -9.49 C:129 20.73 -8.76 C:32 19.50 -9.49 C:29 23.23 -11.63 C:78 24.48 -10.92 C:155 24.48 -9.49 C:153 23.23 -8.76 C:15 16.08 -15.02 C:27 17.84 -14.97 C:17 18.25 -10.21 C:19 20.73 -10.21 C:21 21.98 -12.36 H 18.25 -14.01 H 19.50 -11.85 C:49 25.50 -8.52 C:31 24.94 -7.23 C:48 23.53 -7.39 C:28 22.58 -6.35 C:17 23.02 -5.01 C:18 21.20 -6.65 O 14.61 -13.80 C:170 13.38 -13.13 C:21 12.23 -13.84 O 13.38 -11.74 O 25.67 -11.60 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 2 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 2 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 28 29 -2 29 30 1 29 31 1 5 32 -1 32 33 1 33 34 1 33 35 2 16 36 -2', 'C31H48O3', 468.346, 'C', 'ph_53_305_2', 1189, '', '', '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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(2304, 'Nimbidiol', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:16][C@@:4]2([CH3:15])[CH2:3][CH2:2][CH2:1][C@:10]3([CH3:17])[c:9]1[cH:11][c:12](O)[c:13](O)[cH:14][c:8]1[C:7](=O)[CH2:6][CH:5]23', 'C[C@@]2(C)CCC[C@]3(C)c1cc(O)c(O)cc1C(=O)CC23', '[CH3:21][C@@:33]2([CH3:33])[CH2:41][CH2:19][CH2:38][C@:38]3([CH3:23])[c:152]1[cH:110][c:151](O)[c:142](O)[cH:114][c:124]1[C:200](=O)[CH2:36][CH:50]23', '20 22 C:15 13.95 -11.90 C:17 14.22 -7.36 O 17.86 -10.85 O 19.05 -5.94 C:14 17.85 -8.06 C:11 15.43 -6.65 C:2 11.79 -8.77 C:16 11.98 -11.82 C:3 11.79 -10.16 C:1 12.99 -8.06 O 16.65 -4.57 C:7 16.64 -10.16 C:6 15.43 -10.87 C:5 14.22 -10.16 C:13 17.85 -6.65 C:12 16.64 -5.97 C:8 16.64 -8.77 C:9 15.43 -8.06 C:4 12.99 -10.87 C:10 14.22 -8.77 19 1 -2 20 2 -1 3 12 2 4 15 1 5 15 2 5 17 1 6 16 2 6 18 1 7 9 1 7 10 1 19 8 -1 9 19 1 10 20 1 11 16 1 12 13 1 12 17 1 13 14 1 14 19 1 14 20 1 15 16 1 17 18 2 18 20 1', '20 22 C 13.95 -11.90 C 14.22 -7.36 O 17.86 -10.85 O 19.05 -5.94 C 17.85 -8.06 C 15.43 -6.65 C 11.79 -8.77 C 11.98 -11.82 C 11.79 -10.16 C 12.99 -8.06 O 16.65 -4.57 C 16.64 -10.16 C 15.43 -10.87 C 14.22 -10.16 C 17.85 -6.65 C 16.64 -5.97 C 16.64 -8.77 C 15.43 -8.06 C 12.99 -10.87 C 14.22 -8.77 19 1 -2 20 2 -1 3 12 2 4 15 1 5 15 2 5 17 1 6 16 2 6 18 1 7 9 1 7 10 1 19 8 -1 9 19 1 10 20 1 11 16 1 12 13 1 12 17 1 13 14 1 14 19 1 14 20 1 15 16 1 17 18 2 18 20 1', '20 22 C:33 13.95 -11.90 C:23 14.22 -7.36 O 17.86 -10.85 O 19.05 -5.94 C:114 17.85 -8.06 C:110 15.43 -6.65 C:19 11.79 -8.77 C:21 11.98 -11.82 C:41 11.79 -10.16 C:38 12.99 -8.06 O 16.65 -4.57 C:200 16.64 -10.16 C:36 15.43 -10.87 C:50 14.22 -10.16 C:142 17.85 -6.65 C:151 16.64 -5.97 C:124 16.64 -8.77 C:152 15.43 -8.06 C:33 12.99 -10.87 C:38 14.22 -8.77 19 1 -2 20 2 -1 3 12 2 4 15 1 5 15 2 5 17 1 6 16 2 6 18 1 7 9 1 7 10 1 19 8 -1 9 19 1 10 20 1 11 16 1 12 13 1 12 17 1 13 14 1 14 19 1 14 20 1 15 16 1 17 18 2 18 20 1', 'C17H22O3', 274.18, 'C', 'ph51_683_8', 363, '', '', '2', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2305, '', 'Lupe-20(30)-ene-3a,18-diol', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH2:30]O)[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)CO)CC[C@]1(C)CC[C@]23C)[C@@]4(C)CC[C@H](O)[C@@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:34][C@:40]3([CH3:16])[C@:50]([H])([CH2:21][CH2:26][C@:38]2([H])[C@@:48]1([H])[C@H:43]([C:155](=[CH2:106])[CH2:63]O)[CH2:29][CH2:39][C@:43]1([CH3:17])[CH2:35][CH2:27][C@:42]23[CH3:14])[C@@:37]4([CH3:16])[CH2:38][CH2:27][C@H:77](O)[C@@:38]5([CH3:16])[CH3:28]', '36 40 H 17.10 -14.04 H 20.86 -8.44 H 18.36 -11.86 H 22.12 -9.80 C:29 21.91 -4.94 C:23 16.68 -15.02 C:24 14.89 -15.07 C:28 23.39 -8.03 C:25 17.10 -10.21 C:27 20.86 -12.37 C:26 19.61 -10.21 O 19.14 -5.57 O 13.40 -13.83 C:30 20.08 -6.61 C:2 14.60 -11.64 C:21 23.85 -7.20 C:12 19.61 -8.74 C:11 18.36 -9.48 C:6 18.36 -13.83 C:22 24.43 -8.50 C:16 23.39 -10.92 C:1 15.85 -10.92 C:7 19.61 -13.11 C:15 22.12 -11.64 C:20 21.47 -6.31 C:3 14.60 -13.11 C:19 22.42 -7.36 C:5 17.10 -13.11 C:13 20.86 -9.48 C:9 18.36 -10.92 C:4 15.85 -13.83 C:17 23.39 -9.48 C:18 22.12 -8.74 C:10 17.10 -11.64 C:14 20.86 -10.92 C:8 19.61 -11.64 28 1 -2 29 2 -1 30 3 -2 33 4 -2 5 25 2 31 6 -2 31 7 -1 32 8 -1 34 9 -1 35 10 -2 36 11 -1 12 14 1 26 13 -1 14 25 1 15 22 1 15 26 1 16 20 1 16 27 1 17 18 1 17 29 1 18 30 1 19 23 1 19 28 1 20 32 1 21 24 1 21 32 1 22 34 1 23 36 1 24 35 1 27 25 -2 26 31 1 27 33 1 28 31 1 28 34 1 29 33 1 29 35 1 30 34 1 30 36 1 32 33 1 35 36 1', '36 40 H 17.10 -14.04 H 20.86 -8.44 H 18.36 -11.86 H 22.12 -9.80 C 21.91 -4.94 C 16.68 -15.02 C 14.89 -15.07 C 23.39 -8.03 C 17.10 -10.21 C 20.86 -12.37 C 19.61 -10.21 O 19.14 -5.57 O 13.40 -13.83 C 20.08 -6.61 C 14.60 -11.64 C 23.85 -7.20 C 19.61 -8.74 C 18.36 -9.48 C 18.36 -13.83 C 24.43 -8.50 C 23.39 -10.92 C 15.85 -10.92 C 19.61 -13.11 C 22.12 -11.64 C 21.47 -6.31 C 14.60 -13.11 C 22.42 -7.36 C 17.10 -13.11 C 20.86 -9.48 C 18.36 -10.92 C 15.85 -13.83 C 23.39 -9.48 C 22.12 -8.74 C 17.10 -11.64 C 20.86 -10.92 C 19.61 -11.64 28 1 -2 29 2 -1 30 3 -2 33 4 -2 5 25 2 31 6 -2 31 7 -1 32 8 -1 34 9 -1 35 10 -2 36 11 -1 12 14 1 26 13 -1 14 25 1 15 22 1 15 26 1 16 20 1 16 27 1 17 18 1 17 29 1 18 30 1 19 23 1 19 28 1 20 32 1 21 24 1 21 32 1 22 34 1 23 36 1 24 35 1 27 25 -2 26 31 1 27 33 1 28 31 1 28 34 1 29 33 1 29 35 1 30 34 1 30 36 1 32 33 1 35 36 1', '36 40 H 17.10 -14.04 H 20.86 -8.44 H 18.36 -11.86 H 22.12 -9.80 C:106 21.91 -4.94 C:28 16.68 -15.02 C:16 14.89 -15.07 C:17 23.39 -8.03 C:16 17.10 -10.21 C:14 20.86 -12.37 C:16 19.61 -10.21 O 19.14 -5.57 O 13.40 -13.83 C:63 20.08 -6.61 C:27 14.60 -11.64 C:29 23.85 -7.20 C:26 19.61 -8.74 C:21 18.36 -9.48 C:18 18.36 -13.83 C:39 24.43 -8.50 C:35 23.39 -10.92 C:38 15.85 -10.92 C:34 19.61 -13.11 C:27 22.12 -11.64 C:155 21.47 -6.31 C:77 14.60 -13.11 C:43 22.42 -7.36 C:55 17.10 -13.11 C:38 20.86 -9.48 C:50 18.36 -10.92 C:38 15.85 -13.83 C:43 23.39 -9.48 C:48 22.12 -8.74 C:37 17.10 -11.64 C:42 20.86 -10.92 C:40 19.61 -11.64 28 1 -2 29 2 -1 30 3 -2 33 4 -2 5 25 2 31 6 -2 31 7 -1 32 8 -1 34 9 -1 35 10 -2 36 11 -1 12 14 1 26 13 -1 14 25 1 15 22 1 15 26 1 16 20 1 16 27 1 17 18 1 17 29 1 18 30 1 19 23 1 19 28 1 20 32 1 21 24 1 21 32 1 22 34 1 23 36 1 24 35 1 27 25 -2 26 31 1 27 33 1 28 31 1 28 34 1 29 33 1 29 35 1 30 34 1 30 36 1 32 33 1 35 36 1', 'C30H50O2', 442.352, 'D', 'ph_50_839_1', 2320, '', '', '1', 1, NULL, NULL),
(2306, '', 'Lupe-20(30)-ene-3b,29-diol', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH2:30]O)[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)CO)CC[C@]1(C)CC[C@]23C)[C@@]4(C)CC[C@@H](O)[C@@]5(C)C', '[H][C@@:56]45[CH2:18][CH2:35][C@:41]3([CH3:16])[C@:51]([H])([CH2:21][CH2:26][C@:37]2([H])[C@@:49]1([H])[C@H:44]([C:155](=[CH2:106])[CH2:63]O)[CH2:29][CH2:39][C@:43]1([CH3:18])[CH2:36][CH2:28][C@:42]23[CH3:15])[C@@:37]4([CH3:16])[CH2:39][CH2:27][C@@H:78](O)[C@@:39]5([CH3:16])[CH3:28]', '36 40 H 17.10 -14.04 H 20.86 -8.44 H 18.36 -11.86 H 22.12 -9.80 C:29 21.91 -4.94 C:23 16.68 -15.02 C:24 14.89 -15.07 C:28 23.39 -8.03 C:25 17.10 -10.21 C:27 20.86 -12.37 C:26 19.61 -10.21 O 19.14 -5.57 C:30 20.08 -6.61 C:2 14.60 -11.64 C:21 23.85 -7.20 C:1 15.85 -10.92 C:22 24.43 -8.50 C:12 19.61 -8.74 C:11 18.36 -9.48 C:6 18.36 -13.83 C:16 23.39 -10.92 C:7 19.61 -13.11 C:15 22.12 -11.64 C:20 21.47 -6.31 C:3 14.60 -13.11 C:19 22.42 -7.36 C:4 15.85 -13.83 C:5 17.10 -13.11 C:13 20.86 -9.48 C:9 18.36 -10.92 C:17 23.39 -9.48 C:18 22.12 -8.74 C:10 17.10 -11.64 C:14 20.86 -10.92 C:8 19.61 -11.64 O 13.40 -13.83 28 1 -2 29 2 -1 30 3 -2 32 4 -2 5 24 2 27 6 -2 27 7 -1 31 8 -1 33 9 -1 34 10 -2 35 11 -1 12 13 1 13 24 1 14 16 1 14 25 1 15 17 1 15 26 1 16 33 1 17 31 1 18 19 1 18 29 1 19 30 1 20 22 1 20 28 1 21 23 1 21 31 1 22 35 1 23 34 1 26 24 -2 25 27 1 26 32 1 27 28 1 28 33 1 29 32 1 29 34 1 30 33 1 30 35 1 31 32 1 34 35 1 25 36 -2', '36 40 H 17.10 -14.04 H 20.86 -8.44 H 18.36 -11.86 H 22.12 -9.80 C 21.91 -4.94 C 16.68 -15.02 C 14.89 -15.07 C 23.39 -8.03 C 17.10 -10.21 C 20.86 -12.37 C 19.61 -10.21 O 19.14 -5.57 C 20.08 -6.61 C 14.60 -11.64 C 23.85 -7.20 C 15.85 -10.92 C 24.43 -8.50 C 19.61 -8.74 C 18.36 -9.48 C 18.36 -13.83 C 23.39 -10.92 C 19.61 -13.11 C 22.12 -11.64 C 21.47 -6.31 C 14.60 -13.11 C 22.42 -7.36 C 15.85 -13.83 C 17.10 -13.11 C 20.86 -9.48 C 18.36 -10.92 C 23.39 -9.48 C 22.12 -8.74 C 17.10 -11.64 C 20.86 -10.92 C 19.61 -11.64 O 13.40 -13.83 28 1 -2 29 2 -1 30 3 -2 32 4 -2 5 24 2 27 6 -2 27 7 -1 31 8 -1 33 9 -1 34 10 -2 35 11 -1 12 13 1 13 24 1 14 16 1 14 25 1 15 17 1 15 26 1 16 33 1 17 31 1 18 19 1 18 29 1 19 30 1 20 22 1 20 28 1 21 23 1 21 31 1 22 35 1 23 34 1 26 24 -2 25 27 1 26 32 1 27 28 1 28 33 1 29 32 1 29 34 1 30 33 1 30 35 1 31 32 1 34 35 1 25 36 -2', '36 40 H 17.10 -14.04 H 20.86 -8.44 H 18.36 -11.86 H 22.12 -9.80 C:106 21.91 -4.94 C:28 16.68 -15.02 C:16 14.89 -15.07 C:18 23.39 -8.03 C:16 17.10 -10.21 C:15 20.86 -12.37 C:16 19.61 -10.21 O 19.14 -5.57 C:63 20.08 -6.61 C:27 14.60 -11.64 C:29 23.85 -7.20 C:39 15.85 -10.92 C:39 24.43 -8.50 C:26 19.61 -8.74 C:21 18.36 -9.48 C:18 18.36 -13.83 C:36 23.39 -10.92 C:35 19.61 -13.11 C:28 22.12 -11.64 C:155 21.47 -6.31 C:78 14.60 -13.11 C:44 22.42 -7.36 C:39 15.85 -13.83 C:56 17.10 -13.11 C:37 20.86 -9.48 C:51 18.36 -10.92 C:43 23.39 -9.48 C:49 22.12 -8.74 C:37 17.10 -11.64 C:42 20.86 -10.92 C:41 19.61 -11.64 O 13.40 -13.83 28 1 -2 29 2 -1 30 3 -2 32 4 -2 5 24 2 27 6 -2 27 7 -1 31 8 -1 33 9 -1 34 10 -2 35 11 -1 12 13 1 13 24 1 14 16 1 14 25 1 15 17 1 15 26 1 16 33 1 17 31 1 18 19 1 18 29 1 19 30 1 20 22 1 20 28 1 21 23 1 21 31 1 22 35 1 23 34 1 26 24 -2 25 27 1 26 32 1 27 28 1 28 33 1 29 32 1 29 34 1 30 33 1 30 35 1 31 32 1 34 35 1 25 36 -2', 'C30H50O2', 442.352, 'P', 'ph_50_839_2', 2320, '', '', '1', 1, NULL, NULL),
(2307, 'Acankoreoside C', '3-O-b-D-gluco-pyranosyl-3a,11a-dihydroxylup-20(29)-en-28-oic acid 28-O-a-L-rhamnopyranosyl-(1-4)-b-D-glucopyranosyl-(1-6)-b-D-glucopyranosyl ester', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]79[CH2:6][CH2:7][C@:8]6([CH3:26])[C@:9]([H])([C@H:11](O)[CH2:12][C@:13]5([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:201]4O[C@H:205]([CH2:206]O[C@@H:301]3O[C@H:305]([CH2:306]O)[C@@H:304](O[C@@H:401]2O[C@@H:405]([CH3:406])[C@H:404](O)[C@@H:403](O)[C@H:402]2O)[C@H:303](O)[C@H:302]3O)[C@@H:204](O)[C@H:203](O)[C@H:202]4O)[CH2:16][CH2:15][C@:14]56[CH3:27])[C@@:10]7([CH3:25])[CH2:1][CH2:2][C@@H:3](O[C@@H:101]8O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]8O)[C@@:4]9([CH3:24])[CH3:23]', 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(2313, 'Messagenic acid F', '', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH:30]=O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C=O)CC[C@]1(C(=O)O)CC[C@]23C)[C@@]4(C)CC[C@H](O)[C@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:27][C@:38]2([H])[C@@:50]1([H])[C@H:43]([C:151](=[CH2:131])[CH:195]=O)[CH2:32][CH2:37][C@:56]1([C:179](=O)O)[CH2:32][CH2:30][C@:42]23[CH3:15])[C@@:37]4([CH3:16])[CH2:39][CH2:27][C@H:79](O)[C@:39]5([CH3:28])[CH3:15]', '38 42 C:5 16.40 -13.12 C:10 16.40 -11.65 C:1 15.15 -10.93 C:2 13.90 -11.65 C:3 13.90 -13.12 C:4 15.15 -13.84 C:6 17.66 -13.84 C:7 18.91 -13.12 C:8 18.91 -11.65 C:9 17.66 -10.93 C:14 20.16 -10.93 C:13 20.16 -9.49 C:12 18.91 -8.75 C:11 17.66 -9.49 C:15 21.43 -11.65 C:16 22.70 -10.93 C:17 22.70 -9.49 C:18 21.43 -8.75 C:24 14.19 -15.08 C:23 15.98 -15.03 C:25 16.40 -10.22 C:26 18.91 -10.22 C:27 20.16 -12.38 H 21.43 -9.81 H 16.40 -14.05 H 17.66 -11.87 C:22 23.74 -8.51 C:21 23.16 -7.20 C:19 21.73 -7.36 C:20 20.77 -6.31 C:29 21.22 -4.94 C:30 19.38 -6.61 H 20.16 -8.45 O 12.70 -13.84 C:28 23.99 -10.04 O 23.99 -11.42 O 25.11 -9.19 O 18.44 -5.57 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 5 34 -1 17 35 -1 35 36 2 35 37 1 32 38 2', '38 42 C 16.40 -13.12 C 16.40 -11.65 C 15.15 -10.93 C 13.90 -11.65 C 13.90 -13.12 C 15.15 -13.84 C 17.66 -13.84 C 18.91 -13.12 C 18.91 -11.65 C 17.66 -10.93 C 20.16 -10.93 C 20.16 -9.49 C 18.91 -8.75 C 17.66 -9.49 C 21.43 -11.65 C 22.70 -10.93 C 22.70 -9.49 C 21.43 -8.75 C 14.19 -15.08 C 15.98 -15.03 C 16.40 -10.22 C 18.91 -10.22 C 20.16 -12.38 H 21.43 -9.81 H 16.40 -14.05 H 17.66 -11.87 C 23.74 -8.51 C 23.16 -7.20 C 21.73 -7.36 C 20.77 -6.31 C 21.22 -4.94 C 19.38 -6.61 H 20.16 -8.45 O 12.70 -13.84 C 23.99 -10.04 O 23.99 -11.42 O 25.11 -9.19 O 18.44 -5.57 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 5 34 -1 17 35 -1 35 36 2 35 37 1 32 38 2', '38 42 C:55 16.40 -13.12 C:37 16.40 -11.65 C:39 15.15 -10.93 C:27 13.90 -11.65 C:79 13.90 -13.12 C:39 15.15 -13.84 C:18 17.66 -13.84 C:34 18.91 -13.12 C:41 18.91 -11.65 C:50 17.66 -10.93 C:42 20.16 -10.93 C:38 20.16 -9.49 C:27 18.91 -8.75 C:21 17.66 -9.49 C:30 21.43 -11.65 C:32 22.70 -10.93 C:56 22.70 -9.49 C:50 21.43 -8.75 C:15 14.19 -15.08 C:28 15.98 -15.03 C:16 16.40 -10.22 C:16 18.91 -10.22 C:15 20.16 -12.38 H 21.43 -9.81 H 16.40 -14.05 H 17.66 -11.87 C:37 23.74 -8.51 C:32 23.16 -7.20 C:43 21.73 -7.36 C:151 20.77 -6.31 C:131 21.22 -4.94 C:195 19.38 -6.61 H 20.16 -8.45 O 12.70 -13.84 C:179 23.99 -10.04 O 23.99 -11.42 O 25.11 -9.19 O 18.44 -5.57 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 5 34 -1 17 35 -1 35 36 2 35 37 1 32 38 2', 'C30H46O4', 470.35, 'C', 'ph_49_709_2', 1403, '', '', '2', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2314, 'Messagenic acid G', '', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH2:30]O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)CO)CC[C@]1(C(=O)O)CC[C@]23C)[C@@]4(C)CCC(=O)[C@@]5(C)C', '[H][C@@:55]45[CH2:20][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:29][C@:37]2([H])[C@@:50]1([H])[C@H:47]([C:155](=[CH2:9999])[CH2:68]O)[CH2:27][CH2:37][C@:56]1([C:179](=O)O)[CH2:31][CH2:30][C@:42]23[CH3:15])[C@@:37]4([CH3:16])[CH2:40][CH2:34][C:217](=O)[C@@:47]5([CH3:21])[CH3:27]', '38 42 H 16.40 -14.05 H 20.16 -8.45 H 17.66 -11.87 H 21.43 -9.81 C:29 21.22 -4.94 C:23 15.98 -15.03 C:24 14.19 -15.08 C:25 16.40 -10.22 C:27 20.16 -12.38 C:26 18.91 -10.22 O 18.44 -5.57 O 23.99 -11.42 O 25.11 -9.19 C:30 19.38 -6.61 O 12.70 -13.84 C:2 13.90 -11.65 C:21 23.16 -7.20 C:1 15.15 -10.93 C:12 18.91 -8.75 C:11 17.66 -9.49 C:6 17.66 -13.84 C:22 23.74 -8.51 C:7 18.91 -13.12 C:15 21.43 -11.65 C:16 22.70 -10.93 C:20 20.77 -6.31 C:28 23.99 -10.04 C:3 13.90 -13.12 C:19 21.73 -7.36 C:4 15.15 -13.84 C:5 16.40 -13.12 C:13 20.16 -9.49 C:9 17.66 -10.93 C:18 21.43 -8.75 C:10 16.40 -11.65 C:14 20.16 -10.93 C:8 18.91 -11.65 C:17 22.70 -9.49 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 26 2 30 6 -2 30 7 -1 35 8 -1 36 9 -2 37 10 -1 11 14 1 12 27 2 13 27 1 14 26 1 15 28 2 16 18 1 16 28 1 17 22 1 17 29 1 18 35 1 19 20 1 19 32 1 20 33 1 21 23 1 21 31 1 22 38 1 23 37 1 24 25 1 24 36 1 25 38 1 29 26 -2 38 27 -1 28 30 1 29 34 1 30 31 1 31 35 1 32 34 1 32 36 1 33 35 1 33 37 1 34 38 1 36 37 1', '38 42 H 16.40 -14.05 H 20.16 -8.45 H 17.66 -11.87 H 21.43 -9.81 C 21.22 -4.94 C 15.98 -15.03 C 14.19 -15.08 C 16.40 -10.22 C 20.16 -12.38 C 18.91 -10.22 O 18.44 -5.57 O 23.99 -11.42 O 25.11 -9.19 C 19.38 -6.61 O 12.70 -13.84 C 13.90 -11.65 C 23.16 -7.20 C 15.15 -10.93 C 18.91 -8.75 C 17.66 -9.49 C 17.66 -13.84 C 23.74 -8.51 C 18.91 -13.12 C 21.43 -11.65 C 22.70 -10.93 C 20.77 -6.31 C 23.99 -10.04 C 13.90 -13.12 C 21.73 -7.36 C 15.15 -13.84 C 16.40 -13.12 C 20.16 -9.49 C 17.66 -10.93 C 21.43 -8.75 C 16.40 -11.65 C 20.16 -10.93 C 18.91 -11.65 C 22.70 -9.49 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 26 2 30 6 -2 30 7 -1 35 8 -1 36 9 -2 37 10 -1 11 14 1 12 27 2 13 27 1 14 26 1 15 28 2 16 18 1 16 28 1 17 22 1 17 29 1 18 35 1 19 20 1 19 32 1 20 33 1 21 23 1 21 31 1 22 38 1 23 37 1 24 25 1 24 36 1 25 38 1 29 26 -2 38 27 -1 28 30 1 29 34 1 30 31 1 31 35 1 32 34 1 32 36 1 33 35 1 33 37 1 34 38 1 36 37 1', '38 42 H 16.40 -14.05 H 20.16 -8.45 H 17.66 -11.87 H 21.43 -9.81 C 21.22 -4.94 C:27 15.98 -15.03 C:21 14.19 -15.08 C:16 16.40 -10.22 C:15 20.16 -12.38 C:16 18.91 -10.22 O 18.44 -5.57 O 23.99 -11.42 O 25.11 -9.19 C:68 19.38 -6.61 O 12.70 -13.84 C:34 13.90 -11.65 C:27 23.16 -7.20 C:40 15.15 -10.93 C:29 18.91 -8.75 C:21 17.66 -9.49 C:20 17.66 -13.84 C:37 23.74 -8.51 C:34 18.91 -13.12 C:30 21.43 -11.65 C:31 22.70 -10.93 C:155 20.77 -6.31 C:179 23.99 -10.04 C:217 13.90 -13.12 C:47 21.73 -7.36 C:47 15.15 -13.84 C:55 16.40 -13.12 C:37 20.16 -9.49 C:50 17.66 -10.93 C:50 21.43 -8.75 C:37 16.40 -11.65 C:42 20.16 -10.93 C:41 18.91 -11.65 C:56 22.70 -9.49 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 26 2 30 6 -2 30 7 -1 35 8 -1 36 9 -2 37 10 -1 11 14 1 12 27 2 13 27 1 14 26 1 15 28 2 16 18 1 16 28 1 17 22 1 17 29 1 18 35 1 19 20 1 19 32 1 20 33 1 21 23 1 21 31 1 22 38 1 23 37 1 24 25 1 24 36 1 25 38 1 29 26 -2 38 27 -1 28 30 1 29 34 1 30 31 1 31 35 1 32 34 1 32 36 1 33 35 1 33 37 1 34 38 1 36 37 1', 'C30H46O4', 470.35, 'C', 'ph_49_709_3', 1403, 'Error en el desplazamiento de C-29. LO he omitido', '', '2', 1, NULL, NULL),
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(2325, 'Hovenic acid', '2 alpha,3 beta,23-Trihydroxylup-20(29)-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][C@@H:2](O)[C@H:3](O)[C@@:4]([CH3:24])([CH2:23]O)[C@:5]1([H])[CH2:6][CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@@:17]5([C:28](=O)O)[CH2:22][CH2:21][C@@H:19]([C:20](=[CH2:29])[CH3:30])[C@:18]45[H]', '[H][C@]34CC[C@]2([H])[C@@]1(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]5(C(=O)O)CC[C@@H](C(=C)C)[C@]45[H]', '[H][C@:39]34[CH2:26][CH2:22][C@:51]2([H])[C@@:39]1([CH3:18])[CH2:48][C@@H:69](O)[C@H:78](O)[C@@:44]([CH3:14])([CH2:67]O)[C@:48]1([H])[CH2:19][CH2:35][C@@:41]2([CH3:17])[C@:43]3([CH3:15])[CH2:30][CH2:33][C@@:57]5([C:179](=O)O)[CH2:38][CH2:31][C@@H:48]([C:151](=[CH2:110])[CH3:20])[C@:50]45[H]', '39 43 C:5 16.44 -12.50 C:10 16.44 -11.03 C:1 15.19 -10.31 C:2 13.94 -11.03 C:3 13.94 -12.50 C:4 15.19 -13.22 C:6 17.71 -13.22 C:7 18.96 -12.50 C:8 18.96 -11.03 C:9 17.71 -10.31 C:14 20.22 -10.31 C:13 20.22 -8.87 C:12 18.96 -8.13 C:11 17.71 -8.87 C:15 21.48 -11.03 C:16 22.75 -10.31 C:17 22.75 -8.87 C:18 21.48 -8.13 C:24 14.23 -14.46 C:23 16.02 -14.41 C:25 16.44 -9.60 C:26 18.96 -9.60 C:27 20.22 -11.76 H 21.48 -9.19 H 16.44 -13.43 H 17.71 -11.25 C:22 23.79 -7.89 C:21 23.21 -6.59 C:19 21.78 -6.75 C:20 20.83 -5.70 C:29 21.27 -4.33 C:30 19.43 -6.00 H 20.22 -7.83 O 12.74 -10.31 O 12.74 -13.22 O 15.43 -15.69 C:28 24.03 -9.44 O 24.03 -10.83 O 25.16 -8.61 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 4 34 -2 5 35 -1 20 36 1 17 37 -1 37 38 2 37 39 1', '39 43 C 16.44 -12.50 C 16.44 -11.03 C 15.19 -10.31 C 13.94 -11.03 C 13.94 -12.50 C 15.19 -13.22 C 17.71 -13.22 C 18.96 -12.50 C 18.96 -11.03 C 17.71 -10.31 C 20.22 -10.31 C 20.22 -8.87 C 18.96 -8.13 C 17.71 -8.87 C 21.48 -11.03 C 22.75 -10.31 C 22.75 -8.87 C 21.48 -8.13 C 14.23 -14.46 C 16.02 -14.41 C 16.44 -9.60 C 18.96 -9.60 C 20.22 -11.76 H 21.48 -9.19 H 16.44 -13.43 H 17.71 -11.25 C 23.79 -7.89 C 23.21 -6.59 C 21.78 -6.75 C 20.83 -5.70 C 21.27 -4.33 C 19.43 -6.00 H 20.22 -7.83 O 12.74 -10.31 O 12.74 -13.22 O 15.43 -15.69 C 24.03 -9.44 O 24.03 -10.83 O 25.16 -8.61 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 4 34 -2 5 35 -1 20 36 1 17 37 -1 37 38 2 37 39 1', '39 43 C:48 16.44 -12.50 C:39 16.44 -11.03 C:48 15.19 -10.31 C:69 13.94 -11.03 C:78 13.94 -12.50 C:44 15.19 -13.22 C:19 17.71 -13.22 C:35 18.96 -12.50 C:41 18.96 -11.03 C:51 17.71 -10.31 C:43 20.22 -10.31 C:39 20.22 -8.87 C:26 18.96 -8.13 C:22 17.71 -8.87 C:30 21.48 -11.03 C:33 22.75 -10.31 C:57 22.75 -8.87 C:50 21.48 -8.13 C:14 14.23 -14.46 C:67 16.02 -14.41 C:18 16.44 -9.60 C:17 18.96 -9.60 C:15 20.22 -11.76 H 21.48 -9.19 H 16.44 -13.43 H 17.71 -11.25 C:38 23.79 -7.89 C:31 23.21 -6.59 C:48 21.78 -6.75 C:151 20.83 -5.70 C:110 21.27 -4.33 C:20 19.43 -6.00 H 20.22 -7.83 O 12.74 -10.31 O 12.74 -13.22 O 15.43 -15.69 C:179 24.03 -9.44 O 24.03 -10.83 O 25.16 -8.61 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 4 34 -2 5 35 -1 20 36 1 17 37 -1 37 38 2 37 39 1', 'C30H48O5', 488.35, 'P', 'ph_49_2057_1', 2534, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2326, 'Hovetrichoside H', '2 alpha-Carboxy-3 beta-hydroxy-3(2 --> 1)abeolup-20(29)-en-27,28-dioic acid 28-O-beta-D-glucopyranoside', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@:9]46[CH2:11][CH2:12][C@:13]3([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:16][CH2:15][C@@:14]3([C:27](=O)O)[C@:8]4([CH3:26])[CH2:7][CH2:6][CH:5]5[C@:4]([CH3:24])([CH3:23])[C@@H:3](O)[C@H:1]([C:2](=O)O)[C@@:10]56[CH3:25]', '[H][C@]46CC[C@]3([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]3(C(=O)O)[C@]4(C)CCC5[C@](C)(C)[C@@H](O)[C@H](C(=O)O)[C@@]56C', '[H][C@:46]46[CH2:24][CH2:27][C@:41]3([H])[C@@:53]1([H])[C@H:48]([C:151](=[CH2:111])[CH3:20])[CH2:31][CH2:37][C@:57]1([C:176](=O)O[C@@H:96]2O[C@H:80]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:75]2O)[CH2:35][CH2:29][C@@:61]3([C:179](=O)O)[C@:42]4([CH3:18])[CH2:34][CH2:19][CH:57]5[C@:44]([CH3:32])([CH3:21])[C@@H:85](O)[C@H:67]([C:178](=O)O)[C@@:50]56[CH3:20]', '51 56 H 15.13 -11.98 H 17.64 -8.56 H 18.90 -9.92 C:29 18.69 -5.06 C:30 16.86 -6.73 C:23 12.88 -14.99 C:24 11.33 -14.33 C:26 16.39 -10.33 C:25 13.87 -10.33 O 13.03 -8.99 O 17.01 -13.75 O 21.39 -11.67 O 23.91 -14.43 O 10.72 -9.75 O 18.88 -13.15 O 10.31 -12.49 O 27.50 -12.25 O 27.44 -9.45 O 24.99 -8.10 C:21 20.63 -7.32 C:6 15.13 -13.95 C:7 16.39 -13.23 C:11 15.13 -9.60 C:12 16.39 -8.86 C:22 21.21 -8.62 C:16 20.18 -11.04 C:15 18.90 -11.76 C:106 25.10 -13.70 O 23.83 -11.63 O 22.59 -9.55 C:20 18.25 -6.43 C:2 12.10 -10.03 C:27 17.64 -12.50 C:28 21.40 -10.27 C:3 11.71 -12.49 C:19 19.20 -7.48 C:5 13.87 -13.23 C:1 12.54 -11.36 C:105 25.08 -12.30 C:104 26.27 -11.58 C:103 26.24 -10.18 C:102 25.02 -9.50 C:101 23.82 -10.23 C:4 12.54 -13.63 C:9 15.13 -11.04 C:13 17.64 -9.60 C:18 18.90 -8.86 C:8 16.39 -11.76 C:10 13.87 -11.76 C:17 20.18 -9.60 C:14 17.64 -11.04 45 1 -2 46 2 -1 47 3 -2 4 31 2 5 31 1 44 6 -2 44 7 -1 48 8 -1 49 9 -1 10 32 2 11 33 2 12 34 2 13 28 1 14 32 1 15 33 1 35 16 -1 40 17 -2 41 18 -1 42 19 -2 20 25 1 20 36 1 21 22 1 21 37 1 22 48 1 23 24 1 23 45 1 24 46 1 25 50 1 26 27 1 26 50 1 27 51 1 39 28 -1 29 39 1 29 43 1 30 34 1 43 30 -1 36 31 -2 38 32 -2 51 33 -2 50 34 -1 35 38 1 35 44 1 36 47 1 37 44 1 37 49 1 38 49 1 39 40 1 40 41 1 41 42 1 42 43 1 45 48 1 45 49 1 46 47 1 46 51 1 47 50 1 48 51 1', '51 56 H 15.13 -11.98 H 17.64 -8.56 H 18.90 -9.92 C 18.69 -5.06 C 16.86 -6.73 C 12.88 -14.99 C 11.33 -14.33 C 16.39 -10.33 C 13.87 -10.33 O 13.03 -8.99 O 17.01 -13.75 O 21.39 -11.67 O 23.91 -14.43 O 10.72 -9.75 O 18.88 -13.15 O 10.31 -12.49 O 27.50 -12.25 O 27.44 -9.45 O 24.99 -8.10 C 20.63 -7.32 C 15.13 -13.95 C 16.39 -13.23 C 15.13 -9.60 C 16.39 -8.86 C 21.21 -8.62 C 20.18 -11.04 C 18.90 -11.76 C 25.10 -13.70 O 23.83 -11.63 O 22.59 -9.55 C 18.25 -6.43 C 12.10 -10.03 C 17.64 -12.50 C 21.40 -10.27 C 11.71 -12.49 C 19.20 -7.48 C 13.87 -13.23 C 12.54 -11.36 C 25.08 -12.30 C 26.27 -11.58 C 26.24 -10.18 C 25.02 -9.50 C 23.82 -10.23 C 12.54 -13.63 C 15.13 -11.04 C 17.64 -9.60 C 18.90 -8.86 C 16.39 -11.76 C 13.87 -11.76 C 20.18 -9.60 C 17.64 -11.04 45 1 -2 46 2 -1 47 3 -2 4 31 2 5 31 1 44 6 -2 44 7 -1 48 8 -1 49 9 -1 10 32 2 11 33 2 12 34 2 13 28 1 14 32 1 15 33 1 35 16 -1 40 17 -2 41 18 -1 42 19 -2 20 25 1 20 36 1 21 22 1 21 37 1 22 48 1 23 24 1 23 45 1 24 46 1 25 50 1 26 27 1 26 50 1 27 51 1 39 28 -1 29 39 1 29 43 1 30 34 1 43 30 -1 36 31 -2 38 32 -2 51 33 -2 50 34 -1 35 38 1 35 44 1 36 47 1 37 44 1 37 49 1 38 49 1 39 40 1 40 41 1 41 42 1 42 43 1 45 48 1 45 49 1 46 47 1 46 51 1 47 50 1 48 51 1', '51 56 H 15.13 -11.98 H 17.64 -8.56 H 18.90 -9.92 C:111 18.69 -5.06 C:20 16.86 -6.73 C:21 12.88 -14.99 C:32 11.33 -14.33 C:18 16.39 -10.33 C:20 13.87 -10.33 O 13.03 -8.99 O 17.01 -13.75 O 21.39 -11.67 O 23.91 -14.43 O 10.72 -9.75 O 18.88 -13.15 O 10.31 -12.49 O 27.50 -12.25 O 27.44 -9.45 O 24.99 -8.10 C:31 20.63 -7.32 C:19 15.13 -13.95 C:34 16.39 -13.23 C:24 15.13 -9.60 C:27 16.39 -8.86 C:37 21.21 -8.62 C:35 20.18 -11.04 C:29 18.90 -11.76 C:62 25.10 -13.70 O 23.83 -11.63 O 22.59 -9.55 C:151 18.25 -6.43 C:178 12.10 -10.03 C:179 17.64 -12.50 C:176 21.40 -10.27 C:85 11.71 -12.49 C:48 19.20 -7.48 C:57 13.87 -13.23 C:67 12.54 -11.36 C:80 25.08 -12.30 C:71 26.27 -11.58 C:79 26.24 -10.18 C:75 25.02 -9.50 C:96 23.82 -10.23 C:44 12.54 -13.63 C:46 15.13 -11.04 C:41 17.64 -9.60 C:53 18.90 -8.86 C:42 16.39 -11.76 C:50 13.87 -11.76 C:57 20.18 -9.60 C:61 17.64 -11.04 45 1 -2 46 2 -1 47 3 -2 4 31 2 5 31 1 44 6 -2 44 7 -1 48 8 -1 49 9 -1 10 32 2 11 33 2 12 34 2 13 28 1 14 32 1 15 33 1 35 16 -1 40 17 -2 41 18 -1 42 19 -2 20 25 1 20 36 1 21 22 1 21 37 1 22 48 1 23 24 1 23 45 1 24 46 1 25 50 1 26 27 1 26 50 1 27 51 1 39 28 -1 29 39 1 29 43 1 30 34 1 43 30 -1 36 31 -2 38 32 -2 51 33 -2 50 34 -1 35 38 1 35 44 1 36 47 1 37 44 1 37 49 1 38 49 1 39 40 1 40 41 1 41 42 1 42 43 1 45 48 1 45 49 1 46 47 1 46 51 1 47 50 1 48 51 1', 'C36H54O12', 678.402, 'P', 'ph_49_2057_2', 2534, '', '', '2', 1, NULL, NULL),
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1000.55, 'P', 'HCA_2004_297_1', 1025, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2338, 'Asiaticoside D', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]78[CH2:6][CH2:7][C@@:8]6([CH3:26])[C@:14]5([CH3:27])[CH2:15][CH2:16][C@@:17]4([C:28](=O)O[C@@H:101]3O[C@H:105]([CH2:106]O[C@@H:201]2O[C@H:205]([CH2:206]O)[C@@H:204](O[C@@H:301]1O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]1O)[C@H:203](O)[C@H:202]2O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]4([H])[C:13]5=[CH:12][CH2:11][C@@:9]6([H])[C@@:10]7([CH3:25])[CH2:1][C@@H:2](O)[C@H:3](O)[C@:4]8([CH3:23])[CH3:24]', '[H][C@@]78CC[C@@]6(C)[C@]5(C)CC[C@@]4(C(=O)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H](C)[C@H](C)[C@@]4([H])C5=CC[C@@]6([H])[C@@]7(C)C[C@@H](O)[C@H](O)[C@]8(C)C', '[H][C@@:56]78[CH2:19][CH2:34][C@@:19]6([CH3:18])[C@:43]5([CH3:24])[CH2:29][CH2:25][C@@:49]4([C:176](=O)O[C@@H:96]3O[C@H:77]([CH2:70]O[C@@H:105]2O[C@H:77]([CH2:61]O)[C@@H:79](O[C@@H:103]1O[C@@H:70]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:73]1O)[C@H:77](O)[C@H:75]2O)[C@@H:71](O)[C@H:78](O)[C@H:74]3O)[CH2:37][CH2:31][C@@H:39]([CH3:21])[C@H:39]([CH3:17])[C@@:53]4([H])[C:139]5=[CH:126][CH2:24][C@@:49]6([H])[C@@:36]7([CH3:17])[CH2:48][C@@H:69](O)[C@H:84](O)[C@:40]8([CH3:30])[CH3:19]', '69 76 H 15.33 -7.27 H 14.03 -9.51 H 19.03 -5.22 C:30 20.29 -0.56 C:306 18.71 -15.21 C:29 17.81 -1.99 C:27 17.80 -7.70 C:24 12.00 -10.34 C:26 16.55 -5.58 C:25 14.03 -5.52 O 21.41 -6.93 O 19.99 -13.17 O 10.36 -6.26 O 18.62 -18.01 O 20.98 -19.48 O 27.52 -5.05 O 27.42 -7.82 O 25.14 -3.56 O 23.44 -18.17 O 26.08 -11.28 O 25.99 -14.07 O 10.38 -9.18 C:12 16.55 -4.11 C:206 21.17 -13.91 C:21 21.51 -2.67 C:11 15.30 -4.80 C:22 21.51 -4.11 C:15 19.03 -6.98 C:6 15.30 -9.15 C:7 16.55 -8.45 C:16 20.28 -6.24 C:106 24.95 -9.14 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-7.70 C:19 12.00 -10.34 C:18 16.55 -5.58 C:17 14.03 -5.52 O 21.41 -6.93 O 19.99 -13.17 O 10.36 -6.26 O 18.62 -18.01 O 20.98 -19.48 O 27.52 -5.05 O 27.42 -7.82 O 25.14 -3.56 O 23.44 -18.17 O 26.08 -11.28 O 25.99 -14.07 O 10.38 -9.18 C:126 16.55 -4.11 C:61 21.17 -13.91 C:31 21.51 -2.67 C:24 15.30 -4.80 C:37 21.51 -4.11 C:29 19.03 -6.98 C:19 15.30 -9.15 C:34 16.55 -8.45 C:25 20.28 -6.24 C:70 24.95 -9.14 C:30 13.51 -10.41 C:48 12.78 -6.24 O 23.73 -9.80 O 22.67 -4.88 O 21.12 -15.29 O 22.45 -11.86 O 23.82 -7.01 O 23.54 -15.38 C:176 21.41 -5.54 C:139 17.78 -4.80 C:39 20.28 -1.95 C:70 19.90 -15.96 C:39 19.03 -2.67 C:69 11.56 -6.98 C:74 19.85 -17.35 C:73 21.03 -18.08 C:78 26.27 -5.69 C:71 26.23 -7.09 C:74 25.10 -4.96 C:73 22.27 -17.43 C:75 24.86 -11.94 C:77 24.81 -13.34 C:84 11.56 -8.45 C:77 22.40 -13.26 C:77 25.00 -7.74 C:105 23.68 -11.20 C:96 23.87 -5.62 C:103 22.31 -16.05 C:79 23.59 -13.99 C:43 17.78 -6.24 C:49 15.30 -6.24 C:56 14.03 -8.45 C:53 19.03 -4.11 C:40 12.78 -9.15 C:19 16.55 -6.98 C:36 14.03 -6.98 C:49 20.28 -4.80 63 1 -1 64 2 -2 65 3 -1 43 4 -2 44 5 -2 45 6 -1 62 7 -2 66 8 -1 67 9 -1 68 10 -1 11 41 2 12 24 1 46 13 -2 47 14 -1 48 15 -2 49 16 -1 50 17 -2 51 18 -2 52 19 -2 53 20 -2 54 21 -1 55 22 -1 23 26 1 23 42 2 56 24 -1 25 27 1 25 43 1 26 63 1 27 69 1 28 31 1 28 62 1 29 30 1 29 64 1 30 67 1 31 69 1 32 35 1 57 32 -1 66 33 -2 34 46 1 34 68 1 58 35 -1 36 41 1 59 36 -1 37 44 1 37 60 1 38 56 1 38 58 1 39 57 1 39 59 1 60 40 -1 61 40 -2 69 41 -1 42 62 1 42 65 1 43 45 1 44 47 1 45 65 1 46 55 1 47 48 1 48 52 1 49 50 1 49 51 1 50 57 1 51 59 1 52 60 1 53 54 1 53 58 1 54 61 1 55 66 1 56 61 1 62 67 1 63 67 1 63 68 1 64 66 1 64 68 1 65 69 1', 'C48H78O18', 942.527, 'P', 'HCA_2004_297_2c', 1025, '', '', '1', 1, NULL, NULL),
(2339, 'Asiaticoside E', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:9]56[CH2:11][CH:12]=[C:13]3[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]4([C:28](=O)O[C@@H:101]2O[C@H:105]([CH2:106]O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]34[H])[C@:8]5([CH3:26])[CH2:7][CH2:6][C@@:5]7([H])[C@:4]([CH3:24])([CH2:23]O)[C@@H:3](O)[C@H:2](O)[CH2:1][C@:10]67[CH3:25]', '[H][C@@]56CC=C3[C@@](C)(CC[C@@]4(C(=O)O[C@@H]2O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@H](C)[C@H](C)[C@@]34[H])[C@]5(C)CC[C@@]7([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]67C', '[H][C@@:48]56[CH2:24][CH:126]=[C:139]3[C@@:43]([CH3:24])([CH2:29][CH2:25][C@@:48]4([C:176](=O)O[C@@H:96]2O[C@H:78]([CH2:70]O[C@@H:105]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]1O)[C@@H:71](O)[C@H:79](O)[C@H:74]2O)[CH2:37][CH2:31][C@@H:39]([CH3:21])[C@H:39]([CH3:17])[C@@:53]34[H])[C@:40]5([CH3:18])[CH2:33][CH2:19][C@@:48]7([H])[C@:44]([CH3:14])([CH2:67]O)[C@@H:78](O)[C@H:69](O)[CH2:48][C@:38]67[CH3:18]', '60 66 H 14.02 -11.58 H 15.32 -9.34 H 19.02 -7.29 C:30 20.28 -2.63 C:29 17.80 -4.06 C:23 13.50 -12.48 C:24 11.99 -12.41 C:27 17.79 -9.77 C:26 16.54 -7.65 C:25 14.02 -7.59 O 21.40 -9.00 O 19.98 -15.23 O 10.35 -8.33 O 27.50 -7.12 O 27.40 -9.89 O 25.13 -5.63 O 26.07 -13.35 O 25.98 -16.13 O 10.37 -11.25 C:12 16.54 -6.18 C:206 21.16 -15.97 C:21 21.50 -4.74 C:11 15.29 -6.87 C:22 21.50 -6.18 C:15 19.02 -9.05 C:6 15.29 -11.22 C:7 16.54 -10.52 C:16 20.27 -8.31 C:106 24.94 -11.21 C:1 12.77 -8.31 O 23.72 -11.87 O 22.66 -6.95 O 22.44 -13.93 O 23.81 -9.08 O 23.53 -17.44 C:28 21.40 -7.61 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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(2356, '', 'b-D-Glucopyranosyl-3-oxolup-20(29)-en-28-oat', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]56[CH2:6][CH2:7][C@:8]4([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]3([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:101]2O[C@H:105]([CH2:106]O[C:106001]([CH3:106002])=O)[C@@H:104](O[C:104001]([CH3:104002])=O)[C@H:103](O[C:103001]([CH3:103002])=O)[C@H:102]2O[C:102001]([CH3:102002])=O)[CH2:16][CH2:15][C@:14]34[CH3:27])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@:4]6([CH3:23])[CH3:24]', '[H][C@@]56CC[C@]4(C)[C@]([H])(CC[C@]3([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC[C@]34C)[C@@]5(C)CCC(=O)[C@]6(C)C', '[H][C@@:55]56[CH2:20][CH2:34][C@:40]4([CH3:16])[C@:50]([H])([CH2:21][CH2:26][C@:38]3([H])[C@@:47]1([H])[C@H:50]([C:150](=[CH2:110])[CH3:20])[CH2:30][CH2:37][C@:57]1([C:174](=O)O[C@@H:91]2O[C@H:73]([CH2:62]O[C:169]([CH3:21])=O)[C@@H:68](O[C:169]([CH3:21])=O)[C@H:73](O[C:170]([CH3:21])=O)[C@H:70]2O[C:171]([CH3:21])=O)[CH2:32][CH2:31][C@:43]34[CH3:15])[C@@:37]5([CH3:16])[CH2:40][CH2:34][C:218](=O)[C@:47]6([CH3:27])[CH3:21]', '60 65 H 10.01 -14.45 H 13.77 -8.85 H 11.27 -12.27 H 15.04 -10.21 C:29 14.83 -5.34 C:30 12.99 -7.01 C:106002 18.71 -16.91 C:104002 24.80 -14.81 C:102002 19.95 -6.40 C:103002 24.79 -7.81 C:23 9.59 -15.43 C:24 7.80 -15.48 C:25 10.01 -10.62 C:27 13.77 -12.78 C:26 12.52 -10.62 O 21.14 -16.91 O 22.36 -14.80 O 18.74 -8.49 O 22.36 -7.81 O 6.31 -14.24 O 17.51 -11.99 C:2 7.51 -12.05 C:21 16.76 -7.60 C:106 21.14 -14.11 C:1 8.76 -11.33 C:22 17.34 -8.91 C:12 12.52 -9.15 C:11 11.27 -9.89 C:6 11.27 -14.24 C:7 12.52 -13.52 C:15 15.04 -12.05 C:16 16.31 -11.33 O 19.92 -14.81 O 23.57 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