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
(15775, 'Phyllolactone D', '', 'Terpenoids', 'Sesterterpenoids', 'Scalaranes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([CH3:21])[C@:14]2([H])[CH2:15][CH2:16][C:17]1=[C:18]([C:25](=O)O[C@H:24]1[CH3:26])[C@@:13]2([CH3:23])[C@@H:12](O[C:12001]([CH3:12002])=O)[CH2:11][C@:9]3([H])[C@@:10]4([CH3:22])[CH2:1][CH2:2][C@@H:3](O[C:3001](=O)[CH2:3002][CH3:3003])[C@:4]5([CH3:19])[CH2:20][CH3:27]', '[H][C@@]45CC[C@@]3(C)[C@]2([H])CCC1=C(C(=O)O[C@H]1C)[C@@]2(C)[C@@H](OC(C)=O)C[C@]3([H])[C@@]4(C)CC[C@@H](OC(=O)CC)[C@]5(C)CC', '[H][C@@:53]45[CH2:19][CH2:43][C@@:38]3([CH3:18])[C@:53]2([H])[CH2:18][CH2:25][C:168]1=[C:133]([C:175](=O)O[C@H:80]1[CH3:19])[C@@:41]2([CH3:22])[C@@H:76](O[C:172]([CH3:22])=O)[CH2:21][C@:55]3([H])[C@@:39]4([CH3:17])[CH2:35][CH2:23][C@@H:76](O[C:174](=O)[CH2:29][CH3:10])[C@:40]5([CH3:18])[CH2:33][CH3:8]', '41 45 H 16.61 -14.85 H 20.40 -12.61 H 17.86 -12.61 C:3003 9.28 -13.88 C:27 14.56 -16.88 C:12002 17.92 -5.95 C:26 25.21 -9.49 C:19 16.33 -15.62 C:22 16.61 -10.86 C:21 19.14 -10.94 C:23 20.40 -8.73 O 16.70 -8.07 O 11.68 -12.42 O 20.97 -7.03 C:3002 10.51 -14.55 C:20 14.29 -15.52 C:16 22.81 -11.59 C:2 14.08 -12.34 C:15 21.61 -12.27 C:6 17.86 -14.55 C:1 15.34 -11.59 C:7 19.14 -13.88 C:11 17.86 -10.13 O 19.14 -8.07 O 12.89 -14.55 O 23.27 -7.92 C:12001 17.86 -7.36 C:3001 11.68 -13.88 C:25 21.88 -8.07 C:17 22.81 -10.13 C:18 21.61 -9.42 C:24 23.84 -9.20 C:3 14.08 -13.88 C:12 19.14 -9.42 C:5 16.61 -13.88 C:14 20.40 -11.59 C:9 17.86 -11.59 C:4 15.34 -14.55 C:10 16.61 -12.34 C:8 19.14 -12.34 C:13 20.40 -10.13 35 1 -2 36 2 -2 37 3 -2 4 15 1 5 16 1 6 27 1 32 7 -1 38 8 -2 39 9 -1 40 10 -1 41 11 -1 12 27 2 13 28 2 14 29 2 15 28 1 38 16 -1 17 19 1 17 30 1 18 21 1 18 33 1 19 36 1 20 22 1 20 35 1 21 39 1 22 40 1 23 34 1 23 37 1 24 27 1 34 24 -2 25 28 1 33 25 -2 26 29 1 26 32 1 29 31 1 30 31 2 30 32 1 31 41 1 33 38 1 34 41 1 35 38 1 35 39 1 36 40 1 36 41 1 37 39 1 37 40 1', '41 45 H 16.61 -14.85 H 20.40 -12.61 H 17.86 -12.61 C 9.28 -13.88 C 14.56 -16.88 C 17.92 -5.95 C 25.21 -9.49 C 16.33 -15.62 C 16.61 -10.86 C 19.14 -10.94 C 20.40 -8.73 O 16.70 -8.07 O 11.68 -12.42 O 20.97 -7.03 C 10.51 -14.55 C 14.29 -15.52 C 22.81 -11.59 C 14.08 -12.34 C 21.61 -12.27 C 17.86 -14.55 C 15.34 -11.59 C 19.14 -13.88 C 17.86 -10.13 O 19.14 -8.07 O 12.89 -14.55 O 23.27 -7.92 C 17.86 -7.36 C 11.68 -13.88 C 21.88 -8.07 C 22.81 -10.13 C 21.61 -9.42 C 23.84 -9.20 C 14.08 -13.88 C 19.14 -9.42 C 16.61 -13.88 C 20.40 -11.59 C 17.86 -11.59 C 15.34 -14.55 C 16.61 -12.34 C 19.14 -12.34 C 20.40 -10.13 35 1 -2 36 2 -2 37 3 -2 4 15 1 5 16 1 6 27 1 32 7 -1 38 8 -2 39 9 -1 40 10 -1 41 11 -1 12 27 2 13 28 2 14 29 2 15 28 1 38 16 -1 17 19 1 17 30 1 18 21 1 18 33 1 19 36 1 20 22 1 20 35 1 21 39 1 22 40 1 23 34 1 23 37 1 24 27 1 34 24 -2 25 28 1 33 25 -2 26 29 1 26 32 1 29 31 1 30 31 2 30 32 1 31 41 1 33 38 1 34 41 1 35 38 1 35 39 1 36 40 1 36 41 1 37 39 1 37 40 1', '41 45 H 16.61 -14.85 H 20.40 -12.61 H 17.86 -12.61 C:10 9.28 -13.88 C:8 14.56 -16.88 C:22 17.92 -5.95 C:19 25.21 -9.49 C:18 16.33 -15.62 C:17 16.61 -10.86 C:18 19.14 -10.94 C:22 20.40 -8.73 O 16.70 -8.07 O 11.68 -12.42 O 20.97 -7.03 C:29 10.51 -14.55 C:33 14.29 -15.52 C:25 22.81 -11.59 C:23 14.08 -12.34 C:18 21.61 -12.27 C:19 17.86 -14.55 C:35 15.34 -11.59 C:43 19.14 -13.88 C:21 17.86 -10.13 O 19.14 -8.07 O 12.89 -14.55 O 23.27 -7.92 C:172 17.86 -7.36 C:174 11.68 -13.88 C:175 21.88 -8.07 C:168 22.81 -10.13 C:133 21.61 -9.42 C:80 23.84 -9.20 C:76 14.08 -13.88 C:76 19.14 -9.42 C:53 16.61 -13.88 C:53 20.40 -11.59 C:55 17.86 -11.59 C:40 15.34 -14.55 C:39 16.61 -12.34 C:38 19.14 -12.34 C:41 20.40 -10.13 35 1 -2 36 2 -2 37 3 -2 4 15 1 5 16 1 6 27 1 32 7 -1 38 8 -2 39 9 -1 40 10 -1 41 11 -1 12 27 2 13 28 2 14 29 2 15 28 1 38 16 -1 17 19 1 17 30 1 18 21 1 18 33 1 19 36 1 20 22 1 20 35 1 21 39 1 22 40 1 23 34 1 23 37 1 24 27 1 34 24 -2 25 28 1 33 25 -2 26 29 1 26 32 1 29 31 1 30 31 2 30 32 1 31 41 1 33 38 1 34 41 1 35 38 1 35 39 1 36 40 1 36 41 1 37 39 1 37 40 1', 'C32H48O6', 528.363, 'M', 'tt01_5731_4', 3965, '', '', '1', 47, NULL, NULL),
(15776, 'Phyllolactone E', '', 'Terpenoids', 'Sesterterpenoids', 'Scalaranes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([CH3:21])[C@:14]2([H])[CH2:15][CH2:16][C:17]1=[C:18]([C:25](=O)O[C@:24]1([CH3:26])O)[C@@:13]2([CH3:23])[C@@H:12](O)[CH2:11][C@:9]3([H])[C@@:10]4([CH3:22])[CH2:1][CH2:2][CH2:3][C@:4]5([CH3:19])[CH2:20][CH3:27]', '[H][C@@]45CC[C@@]3(C)[C@]2([H])CCC1=C(C(=O)O[C@]1(C)O)[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@]4(C)CCC[C@]5(C)CC', '[H][C@@:60]45[CH2:19][CH2:43][C@@:38]3([CH3:18])[C@:51]2([H])[CH2:17][CH2:24][C:166]1=[C:136]([C:174](=O)O[C@:107]1([CH3:23])O)[C@@:42]2([CH3:22])[C@@H:72](O)[CH2:25][C@:53]3([H])[C@@:39]4([CH3:18])[CH2:41][CH2:19][CH2:38][C@:37]5([CH3:29])[CH2:25][CH3:9]', '34 38 H 14.24 -14.34 H 18.02 -12.11 H 15.49 -12.11 C:27 12.20 -16.37 C:26 22.81 -8.23 C:19 13.96 -15.11 C:22 14.24 -10.36 C:21 16.77 -10.44 C:23 18.02 -8.23 O 18.59 -6.52 O 16.77 -7.54 O 22.50 -9.63 C:20 11.93 -15.01 C:2 11.72 -11.84 C:16 20.44 -11.09 C:3 11.72 -13.33 C:1 12.97 -11.09 C:15 19.23 -11.77 C:6 15.49 -14.02 C:7 16.77 -13.33 C:11 15.49 -9.63 O 20.90 -7.41 C:25 19.51 -7.54 C:17 20.44 -9.63 C:18 19.23 -8.92 C:12 16.77 -8.92 C:24 21.47 -8.70 C:4 12.97 -14.02 C:5 14.24 -13.33 C:14 18.02 -11.09 C:9 15.49 -11.09 C:10 14.24 -11.84 C:8 16.77 -11.84 C:13 18.02 -9.63 29 1 -2 30 2 -2 31 3 -2 4 13 1 27 5 -1 28 6 -2 32 7 -1 33 8 -1 34 9 -1 10 23 2 26 11 -2 27 12 -2 28 13 -1 14 16 1 14 17 1 15 18 1 15 24 1 16 28 1 17 32 1 18 30 1 19 20 1 19 29 1 20 33 1 21 26 1 21 31 1 22 23 1 22 27 1 23 25 1 24 25 2 24 27 1 25 34 1 26 34 1 28 29 1 29 32 1 30 33 1 30 34 1 31 32 1 31 33 1', '34 38 H 14.24 -14.34 H 18.02 -12.11 H 15.49 -12.11 C 12.20 -16.37 C 22.81 -8.23 C 13.96 -15.11 C 14.24 -10.36 C 16.77 -10.44 C 18.02 -8.23 O 18.59 -6.52 O 16.77 -7.54 O 22.50 -9.63 C 11.93 -15.01 C 11.72 -11.84 C 20.44 -11.09 C 11.72 -13.33 C 12.97 -11.09 C 19.23 -11.77 C 15.49 -14.02 C 16.77 -13.33 C 15.49 -9.63 O 20.90 -7.41 C 19.51 -7.54 C 20.44 -9.63 C 19.23 -8.92 C 16.77 -8.92 C 21.47 -8.70 C 12.97 -14.02 C 14.24 -13.33 C 18.02 -11.09 C 15.49 -11.09 C 14.24 -11.84 C 16.77 -11.84 C 18.02 -9.63 29 1 -2 30 2 -2 31 3 -2 4 13 1 27 5 -1 28 6 -2 32 7 -1 33 8 -1 34 9 -1 10 23 2 26 11 -2 27 12 -2 28 13 -1 14 16 1 14 17 1 15 18 1 15 24 1 16 28 1 17 32 1 18 30 1 19 20 1 19 29 1 20 33 1 21 26 1 21 31 1 22 23 1 22 27 1 23 25 1 24 25 2 24 27 1 25 34 1 26 34 1 28 29 1 29 32 1 30 33 1 30 34 1 31 32 1 31 33 1', '34 38 H 14.24 -14.34 H 18.02 -12.11 H 15.49 -12.11 C:9 12.20 -16.37 C:23 22.81 -8.23 C:29 13.96 -15.11 C:18 14.24 -10.36 C:18 16.77 -10.44 C:22 18.02 -8.23 O 18.59 -6.52 O 16.77 -7.54 O 22.50 -9.63 C:25 11.93 -15.01 C:19 11.72 -11.84 C:24 20.44 -11.09 C:38 11.72 -13.33 C:41 12.97 -11.09 C:17 19.23 -11.77 C:19 15.49 -14.02 C:43 16.77 -13.33 C:25 15.49 -9.63 O 20.90 -7.41 C:174 19.51 -7.54 C:166 20.44 -9.63 C:136 19.23 -8.92 C:72 16.77 -8.92 C:107 21.47 -8.70 C:37 12.97 -14.02 C:60 14.24 -13.33 C:51 18.02 -11.09 C:53 15.49 -11.09 C:39 14.24 -11.84 C:38 16.77 -11.84 C:42 18.02 -9.63 29 1 -2 30 2 -2 31 3 -2 4 13 1 27 5 -1 28 6 -2 32 7 -1 33 8 -1 34 9 -1 10 23 2 26 11 -2 27 12 -2 28 13 -1 14 16 1 14 17 1 15 18 1 15 24 1 16 28 1 17 32 1 18 30 1 19 20 1 19 29 1 20 33 1 21 26 1 21 31 1 22 23 1 22 27 1 23 25 1 24 25 2 24 27 1 25 34 1 26 34 1 28 29 1 29 32 1 30 33 1 30 34 1 31 32 1 31 33 1', 'C27H42O4', 430.31, 'M', 'tt01_5731_5', 3965, '', '', '1', 47, NULL, NULL),
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(15784, 'Nuapapuins A', '', 'Terpenoids', 'Sesterterpenoids', 'Monocarbocyclics', '[H][C@:4]2([C@@H:3]([CH3:20])[C:2](=O)O[CH3:2001])[CH2:5][CH2:6][C@@:7]([CH3:19])([CH2:8][CH2:9][C:10]1=[C:11]([CH3:18])[CH2:12][CH2:13][CH2:14][C:15]1([CH3:17])[CH3:16])OO2', '[H][C@]2([C@@H](C)C(=O)OC)CC[C@@](C)(CCC1=C(C)CCCC1(C)C)OO2', '[H][C@:81]2([C@@H:43]([CH3:13])[C:174](=O)O[CH3:9999])[CH2:33][CH2:35][C@@:80]([CH3:24])([CH2:23][CH2:22][C:137]1=[C:127]([CH3:20])[CH2:33][CH2:20][CH2:40][C:35]1([CH3:29])[CH3:29])OO2', '25 26 H 19.14 -13.51 C:2001 24.04 -12.52 C:18 14.17 -8.26 C:20 20.36 -14.64 C:17 10.72 -12.06 C:16 12.70 -12.06 C:19 16.67 -9.71 O 21.59 -11.07 C:13 10.50 -8.95 C:12 11.72 -8.26 C:9 14.17 -11.07 C:14 10.50 -10.36 C:8 15.39 -10.36 C:6 17.90 -10.36 C:5 19.14 -11.07 O 22.83 -13.22 O 16.67 -12.52 O 17.90 -13.22 C:11 12.94 -8.95 C:2 21.59 -12.52 C:10 12.94 -10.36 C:3 20.36 -13.22 C:15 11.72 -11.07 C:7 16.67 -11.07 C:4 19.14 -12.52 25 1 -1 2 16 1 3 19 1 22 4 -2 5 23 1 6 23 1 24 7 -1 8 20 2 9 10 1 9 12 1 10 19 1 11 13 1 11 21 1 12 23 1 13 24 1 14 15 1 14 24 1 15 25 1 16 20 1 17 18 1 17 24 1 18 25 1 19 21 2 20 22 1 21 23 1 22 25 1', '25 26 H 19.14 -13.51 C 24.04 -12.52 C 14.17 -8.26 C 20.36 -14.64 C 10.72 -12.06 C 12.70 -12.06 C 16.67 -9.71 O 21.59 -11.07 C 10.50 -8.95 C 11.72 -8.26 C 14.17 -11.07 C 10.50 -10.36 C 15.39 -10.36 C 17.90 -10.36 C 19.14 -11.07 O 22.83 -13.22 O 16.67 -12.52 O 17.90 -13.22 C 12.94 -8.95 C 21.59 -12.52 C 12.94 -10.36 C 20.36 -13.22 C 11.72 -11.07 C 16.67 -11.07 C 19.14 -12.52 25 1 -1 2 16 1 3 19 1 22 4 -2 5 23 1 6 23 1 24 7 -1 8 20 2 9 10 1 9 12 1 10 19 1 11 13 1 11 21 1 12 23 1 13 24 1 14 15 1 14 24 1 15 25 1 16 20 1 17 18 1 17 24 1 18 25 1 19 21 2 20 22 1 21 23 1 22 25 1', '25 26 H 19.14 -13.51 C 24.04 -12.52 C:20 14.17 -8.26 C:13 20.36 -14.64 C:29 10.72 -12.06 C:29 12.70 -12.06 C:24 16.67 -9.71 O 21.59 -11.07 C:20 10.50 -8.95 C:33 11.72 -8.26 C:22 14.17 -11.07 C:40 10.50 -10.36 C:23 15.39 -10.36 C:35 17.90 -10.36 C:33 19.14 -11.07 O 22.83 -13.22 O 16.67 -12.52 O 17.90 -13.22 C:127 12.94 -8.95 C:174 21.59 -12.52 C:137 12.94 -10.36 C:43 20.36 -13.22 C:35 11.72 -11.07 C:80 16.67 -11.07 C:81 19.14 -12.52 25 1 -1 2 16 1 3 19 1 22 4 -2 5 23 1 6 23 1 24 7 -1 8 20 2 9 10 1 9 12 1 10 19 1 11 13 1 11 21 1 12 23 1 13 24 1 14 15 1 14 24 1 15 25 1 16 20 1 17 18 1 17 24 1 18 25 1 19 21 2 20 22 1 21 23 1 22 25 1', 'C20H34O4', 338.22, 'C', 'np98_241_3', 677, '', '', '1', 47, NULL, NULL),
(15785, '', 'Annuionone A', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:10][C:9](=O)[CH2:8][CH2:7][C@@H:6]1[C@:1]2([CH3:11])[CH2:12]O[C@@:5]1([CH3:13])[CH2:4][C:3](=O)[CH2:2]2', 'CC(=O)CC[C@@H]1[C@]2(C)CO[C@@]1(C)CC(=O)C2', '[CH3:30][C:207](=O)[CH2:43][CH2:19][C@@H:53]1[C@:43]2([CH3:21])[CH2:25]O[C@@:83]1([CH3:78])[CH2:49][C:209](=O)[CH2:49]2', '16 17 C:10 21.61 -11.40 C:11 15.36 -9.24 C:13 17.85 -13.55 O 20.35 -9.24 O 12.86 -13.55 C:8 19.11 -11.40 C:7 17.85 -10.68 C:12 14.84 -12.03 C:2 14.11 -11.40 C:4 15.36 -13.55 O 15.44 -12.84 C:9 20.35 -10.68 C:3 14.11 -12.84 C:6 16.62 -11.40 C:1 15.36 -10.68 C:5 16.62 -12.84 1 12 1 15 2 -1 16 3 -1 4 12 2 5 13 2 6 7 1 6 12 1 14 7 -1 8 11 1 8 15 1 9 13 1 9 15 1 10 13 1 10 16 1 11 16 1 14 15 1 14 16 1', '16 17 C 21.61 -11.40 C 15.36 -9.24 C 17.85 -13.55 O 20.35 -9.24 O 12.86 -13.55 C 19.11 -11.40 C 17.85 -10.68 C 14.84 -12.03 C 14.11 -11.40 C 15.36 -13.55 O 15.44 -12.84 C 20.35 -10.68 C 14.11 -12.84 C 16.62 -11.40 C 15.36 -10.68 C 16.62 -12.84 1 12 1 15 2 -1 16 3 -1 4 12 2 5 13 2 6 7 1 6 12 1 14 7 -1 8 11 1 8 15 1 9 13 1 9 15 1 10 13 1 10 16 1 11 16 1 14 15 1 14 16 1', '16 17 C:30 21.61 -11.40 C:21 15.36 -9.24 C:78 17.85 -13.55 O 20.35 -9.24 O 12.86 -13.55 C:43 19.11 -11.40 C:19 17.85 -10.68 C:25 14.84 -12.03 C:49 14.11 -11.40 C:49 15.36 -13.55 O 15.44 -12.84 C:207 20.35 -10.68 C:209 14.11 -12.84 C:53 16.62 -11.40 C:43 15.36 -10.68 C:83 16.62 -12.84 1 12 1 15 2 -1 16 3 -1 4 12 2 5 13 2 6 7 1 6 12 1 14 7 -1 8 11 1 8 15 1 9 13 1 9 15 1 10 13 1 10 16 1 11 16 1 14 15 1 14 16 1', 'C13H20O3', 224.137, 'C', 'ph48_631_3', 3968, 'Structure revised: Macias, F.A., Varela, R.M., Torres, A., Oliva, R.M., Molinillo, J.M.G.; Phytochemistry (1998) 48: 631-6.', '', '1', 1, NULL, NULL),
(15786, 'Annuionone E', '', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:10][C@H:9](O)[CH2:8][CH2:7][C@@H:6]1[C@:1]2([CH3:11])[CH2:12]O[C@@:5]1([CH3:13])[CH2:4][C:3](=O)[CH2:2]2', 'C[C@H](O)CC[C@@H]1[C@]2(C)CO[C@@]1(C)CC(=O)C2', '[CH3:21][C@H:68](O)[CH2:39][CH2:21][C@@H:54]1[C@:43]2([CH3:25])[CH2:24]O[C@@:84]1([CH3:78])[CH2:49][C:210](=O)[CH2:49]2', '16 17 C:10 21.61 -11.45 C:11 15.36 -9.29 C:13 17.85 -13.60 O 12.86 -13.60 O 20.35 -9.29 C:8 19.11 -11.45 C:7 17.85 -10.73 C:12 14.84 -12.08 C:2 14.10 -11.45 C:4 15.36 -13.60 O 15.44 -12.89 C:3 14.10 -12.89 C:9 20.35 -10.73 C:6 16.62 -11.45 C:1 15.36 -10.73 C:5 16.62 -12.89 1 13 1 15 2 -1 16 3 -1 4 12 2 13 5 -1 6 7 1 6 13 1 14 7 -1 8 11 1 8 15 1 9 12 1 9 15 1 10 12 1 10 16 1 11 16 1 14 15 1 14 16 1', '16 17 C 21.61 -11.45 C 15.36 -9.29 C 17.85 -13.60 O 12.86 -13.60 O 20.35 -9.29 C 19.11 -11.45 C 17.85 -10.73 C 14.84 -12.08 C 14.10 -11.45 C 15.36 -13.60 O 15.44 -12.89 C 14.10 -12.89 C 20.35 -10.73 C 16.62 -11.45 C 15.36 -10.73 C 16.62 -12.89 1 13 1 15 2 -1 16 3 -1 4 12 2 13 5 -1 6 7 1 6 13 1 14 7 -1 8 11 1 8 15 1 9 12 1 9 15 1 10 12 1 10 16 1 11 16 1 14 15 1 14 16 1', '16 17 C:21 21.61 -11.45 C:25 15.36 -9.29 C:78 17.85 -13.60 O 12.86 -13.60 O 20.35 -9.29 C:39 19.11 -11.45 C:21 17.85 -10.73 C:24 14.84 -12.08 C:49 14.10 -11.45 C:49 15.36 -13.60 O 15.44 -12.89 C:210 14.10 -12.89 C:68 20.35 -10.73 C:54 16.62 -11.45 C:43 15.36 -10.73 C:84 16.62 -12.89 1 13 1 15 2 -1 16 3 -1 4 12 2 13 5 -1 6 7 1 6 13 1 14 7 -1 8 11 1 8 15 1 9 12 1 9 15 1 10 12 1 10 16 1 11 16 1 14 15 1 14 16 1', 'C13H22O3', 226.137, 'C', 'ph61_687_1', 3968, 'Structure revised: Macias, F.A., Torres, A., Galindo, J.L., Varela, R.M., Alvarez, J.A., Molinillo, J.M.; Phytochemistry (2002) 61: 687-92.', '', '1', 47, NULL, NULL),
(15789, 'Ancistrogriffithine A', '', 'Alkaloids', 'Isoquinolines', '', '[CH3:204001]O[c:204]7[cH:203][c:202]([CH3:202001])[cH:201][c:209]8[c:208]([c:307]2[c:306](O)[cH:305][c:304]1[CH2:303][C@H:302]([CH3:302001])N[C@H:310]([CH3:310001])[c:309]1[c:308]2[CH3:308001])[cH:207][c:206]([c:106]6[cH:107][c:108]([c:7]4[c:6](O)[cH:5][c:4]3[CH2:3][C@H:2]([CH3:2001])N[C@H:10]([CH3:10001])[c:9]3[c:8]4O[CH3:8001])[c:109]5[cH:101][c:102]([CH3:102001])[cH:103][c:104](O[CH3:104001])[c:110]5[c:105]6O)[c:205](O)[c:210]78', 'COc7cc(C)cc8c(c2c(O)cc1C[C@H](C)N[C@H](C)c1c2C)cc(c6cc(c4c(O)cc3C[C@H](C)N[C@H](C)c3c4OC)c5cc(C)cc(OC)c5c6O)c(O)c78', '', '57 64 C:204001 10.65 -13.01 C:104001 21.56 -8.11 C:8001 15.50 -13.01 C:202001 9.43 -8.11 C:102001 22.77 -13.01 C:308001 16.71 -6.71 C:302001 15.50 -0.41 C:2001 16.71 -20.71 C:310001 17.92 -4.61 C:10001 14.28 -16.51 O 11.86 -6.71 O 20.35 -14.41 O 14.28 -12.31 O 17.92 -8.81 C:305 13.07 -4.61 C:5 19.13 -16.51 C:203 10.65 -10.21 C:103 21.56 -10.91 C:207 15.50 -8.81 C:107 16.71 -12.31 C:201 11.86 -8.11 C:101 20.35 -13.01 C:303 14.28 -2.51 C:3 17.92 -18.61 N 16.71 -2.51 N 15.50 -18.61 O 11.86 -12.31 O 20.35 -8.81 O 15.50 -14.41 C:202 10.65 -8.81 C:102 21.56 -12.31 C:306 13.07 -6.01 C:6 19.13 -15.11 C:308 15.50 -6.01 C:304 14.28 -3.91 C:4 17.92 -17.21 C:205 14.28 -10.91 C:105 17.92 -10.21 C:204 11.86 -10.91 C:104 20.35 -10.21 C:206 15.50 -10.21 C:106 16.71 -10.91 C:208 14.28 -8.11 C:108 17.92 -13.01 C:8 16.71 -15.11 C:307 14.28 -6.71 C:7 17.92 -14.41 C:309 15.50 -4.61 C:9 16.71 -16.51 C:209 13.07 -8.81 C:109 19.13 -12.31 C:210 13.07 -10.21 C:110 19.13 -10.91 C:302 15.50 -1.81 C:2 16.71 -19.31 C:310 16.71 -3.91 C:10 15.50 -17.21 1 27 1 2 28 1 3 29 1 4 30 1 5 31 1 6 34 1 54 7 -2 55 8 -2 56 9 -2 57 10 -2 11 32 1 12 33 1 13 37 1 14 38 1 15 32 2 15 35 1 16 33 2 16 36 1 17 30 2 17 39 1 18 31 1 18 40 2 19 41 1 19 43 2 20 42 2 20 44 1 21 30 1 21 50 2 22 31 2 22 51 1 23 35 1 23 54 1 24 36 1 24 55 1 25 54 1 25 56 1 26 55 1 26 57 1 27 39 1 28 40 1 29 45 1 32 46 1 33 47 1 34 46 2 34 48 1 35 48 2 36 49 2 37 41 2 37 52 1 38 42 1 38 53 2 39 52 2 40 53 1 41 42 1 43 46 1 43 50 1 44 47 1 44 51 2 45 47 2 45 49 1 48 56 1 49 57 1 50 52 1 51 53 1', '57 64 C 10.65 -13.01 C 21.56 -8.11 C 15.50 -13.01 C 9.43 -8.11 C 22.77 -13.01 C 16.71 -6.71 C 15.50 -0.41 C 16.71 -20.71 C 17.92 -4.61 C 14.28 -16.51 O 11.86 -6.71 O 20.35 -14.41 O 14.28 -12.31 O 17.92 -8.81 C 13.07 -4.61 C 19.13 -16.51 C 10.65 -10.21 C 21.56 -10.91 C 15.50 -8.81 C 16.71 -12.31 C 11.86 -8.11 C 20.35 -13.01 C 14.28 -2.51 C 17.92 -18.61 N 16.71 -2.51 N 15.50 -18.61 O 11.86 -12.31 O 20.35 -8.81 O 15.50 -14.41 C 10.65 -8.81 C 21.56 -12.31 C 13.07 -6.01 C 19.13 -15.11 C 15.50 -6.01 C 14.28 -3.91 C 17.92 -17.21 C 14.28 -10.91 C 17.92 -10.21 C 11.86 -10.91 C 20.35 -10.21 C 15.50 -10.21 C 16.71 -10.91 C 14.28 -8.11 C 17.92 -13.01 C 16.71 -15.11 C 14.28 -6.71 C 17.92 -14.41 C 15.50 -4.61 C 16.71 -16.51 C 13.07 -8.81 C 19.13 -12.31 C 13.07 -10.21 C 19.13 -10.91 C 15.50 -1.81 C 16.71 -19.31 C 16.71 -3.91 C 15.50 -17.21 1 27 1 2 28 1 3 29 1 4 30 1 5 31 1 6 34 1 54 7 -2 55 8 -2 56 9 -2 57 10 -2 11 32 1 12 33 1 13 37 1 14 38 1 15 32 2 15 35 1 16 33 2 16 36 1 17 30 2 17 39 1 18 31 1 18 40 2 19 41 1 19 43 2 20 42 2 20 44 1 21 30 1 21 50 2 22 31 2 22 51 1 23 35 1 23 54 1 24 36 1 24 55 1 25 54 1 25 56 1 26 55 1 26 57 1 27 39 1 28 40 1 29 45 1 32 46 1 33 47 1 34 46 2 34 48 1 35 48 2 36 49 2 37 41 2 37 52 1 38 42 1 38 53 2 39 52 2 40 53 1 41 42 1 43 46 1 43 50 1 44 47 1 44 51 2 45 47 2 45 49 1 48 56 1 49 57 1 50 52 1 51 53 1', '', 'C48H52N2O7', 768.523, 'M', 'ph61_195_3', 3970, 'No sale por los num. 110, 210, 310….', '', '1', 47, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(15794, 'Parvifoline F', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]15[C@H:6](O)[C@:7]3(O)O[CH2:20][C@@:10]1([C:9]2=[CH:11][CH2:12][C@H:13]4[CH2:14][C@@:8]23[C:15](=O)[C:16]4=[CH2:17])[C@@H:1](O)[CH2:2][CH2:3][C@:4]5([CH3:19])[CH3:18]', '[H][C@]15[C@H](O)[C@]3(O)OC[C@@]1(C2=CC[C@H]4C[C@@]23C(=O)C4=C)[C@@H](O)CC[C@]5(C)C', '[H][C@:52]15[C@H:76](O)[C@:97]3(O)O[CH2:68][C@@:45]1([C:147]2=[CH:123][CH2:73][C@H:46]4[CH2:29][C@@:63]23[C:205](=O)[C:148]4=[CH2:120])[C@@H:72](O)[CH2:30][CH2:40][C@:34]5([CH3:24])[CH3:34]', '26 30 H 15.45 -13.37 C:17 21.37 -9.74 C:19 13.27 -14.02 C:18 15.17 -14.10 O 19.81 -12.72 O 14.24 -9.03 O 16.62 -14.46 O 18.98 -13.10 C:11 16.62 -9.03 C:12 17.79 -8.36 C:2 13.09 -11.07 C:3 13.09 -12.40 C:20 15.45 -9.74 C:14 18.98 -10.41 O 16.49 -11.99 C:16 20.06 -10.03 C:15 19.30 -11.45 C:9 16.62 -10.41 C:1 14.24 -10.41 C:13 18.98 -9.03 C:6 16.62 -13.10 C:4 14.24 -13.10 C:5 15.45 -12.40 C:7 17.79 -12.40 C:8 17.79 -11.07 C:10 15.45 -11.07 23 1 -1 2 16 2 22 3 -2 22 4 -1 5 17 2 19 6 -2 21 7 -1 24 8 -1 9 10 1 9 18 2 10 20 1 11 12 1 11 19 1 12 22 1 13 15 1 26 13 -2 20 14 -2 25 14 -2 15 24 1 16 17 1 16 20 1 17 25 1 18 25 1 18 26 1 19 26 1 21 23 1 21 24 1 22 23 1 23 26 1 24 25 1', '26 30 H 15.45 -13.37 C 21.37 -9.74 C 13.27 -14.02 C 15.17 -14.10 O 19.81 -12.72 O 14.24 -9.03 O 16.62 -14.46 O 18.98 -13.10 C 16.62 -9.03 C 17.79 -8.36 C 13.09 -11.07 C 13.09 -12.40 C 15.45 -9.74 C 18.98 -10.41 O 16.49 -11.99 C 20.06 -10.03 C 19.30 -11.45 C 16.62 -10.41 C 14.24 -10.41 C 18.98 -9.03 C 16.62 -13.10 C 14.24 -13.10 C 15.45 -12.40 C 17.79 -12.40 C 17.79 -11.07 C 15.45 -11.07 23 1 -1 2 16 2 22 3 -2 22 4 -1 5 17 2 19 6 -2 21 7 -1 24 8 -1 9 10 1 9 18 2 10 20 1 11 12 1 11 19 1 12 22 1 13 15 1 26 13 -2 20 14 -2 25 14 -2 15 24 1 16 17 1 16 20 1 17 25 1 18 25 1 18 26 1 19 26 1 21 23 1 21 24 1 22 23 1 23 26 1 24 25 1', '26 30 H 15.45 -13.37 C:120 21.37 -9.74 C:24 13.27 -14.02 C:34 15.17 -14.10 O 19.81 -12.72 O 14.24 -9.03 O 16.62 -14.46 O 18.98 -13.10 C:123 16.62 -9.03 C:73 17.79 -8.36 C:30 13.09 -11.07 C:40 13.09 -12.40 C:68 15.45 -9.74 C:29 18.98 -10.41 O 16.49 -11.99 C:148 20.06 -10.03 C:205 19.30 -11.45 C:147 16.62 -10.41 C:72 14.24 -10.41 C:46 18.98 -9.03 C:76 16.62 -13.10 C:34 14.24 -13.10 C:52 15.45 -12.40 C:97 17.79 -12.40 C:63 17.79 -11.07 C:45 15.45 -11.07 23 1 -1 2 16 2 22 3 -2 22 4 -1 5 17 2 19 6 -2 21 7 -1 24 8 -1 9 10 1 9 18 2 10 20 1 11 12 1 11 19 1 12 22 1 13 15 1 26 13 -2 20 14 -2 25 14 -2 15 24 1 16 17 1 16 20 1 17 25 1 18 25 1 18 26 1 19 26 1 21 23 1 21 24 1 22 23 1 23 26 1 24 25 1', 'C20H26O5', 346.219, 'P', 'np06_645_4', 3972, '', '', '1', 47, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(15810, '', 'Ent-1b,17-dihydroxy-16-ketobeyeran-19-oic acid', 'Terpenoids', 'Diterpenoids', 'Beyeranes', '[H][C@:5]23[CH2:6][CH2:7][C@@:8]14[CH2:15][C:16](=O)[C@@:13]([CH2:17]O)([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[C@@H:1](O)[CH2:2][CH2:3][C@@:4]3([CH3:18])[C:19](=O)O)[CH2:14]4', '[H][C@]23CC[C@@]14CC(=O)[C@@](CO)(CC[C@@]1([H])[C@]2(C)[C@@H](O)CC[C@@]3(C)C(=O)O)C4', '[H][C@:56]23[CH2:23][CH2:43][C@@:40]14[CH2:50][C:221](=O)[C@@:55]([CH2:64]O)([CH2:33][CH2:24][C@@:56]1([H])[C@:45]2([CH3:10])[C@@H:81](O)[CH2:31][CH2:37][C@@:44]3([CH3:29])[C:180](=O)O)[CH2:50]4', '27 30 H 15.94 -13.74 H 17.16 -11.62 C:18 15.66 -14.50 C:20 15.94 -9.93 O 12.34 -14.00 O 22.15 -9.93 O 20.84 -7.10 O 14.01 -15.77 O 14.69 -9.25 C:17 19.63 -7.80 C:2 13.49 -11.34 C:3 13.49 -12.73 C:11 17.16 -9.25 C:6 17.16 -13.47 C:12 18.38 -8.50 C:7 18.38 -12.73 C:15 19.98 -11.62 C:14 19.63 -10.65 C:19 13.68 -14.41 C:16 20.78 -10.21 C:1 14.69 -10.65 C:5 15.94 -12.73 C:9 17.16 -10.65 C:4 14.69 -13.47 C:13 19.63 -9.25 C:10 15.94 -11.34 C:8 18.38 -11.34 22 1 -1 23 2 -1 24 3 -1 26 4 -2 5 19 2 6 20 2 7 10 1 8 19 1 21 9 -2 10 25 1 11 12 1 11 21 1 12 24 1 13 15 1 13 23 1 14 16 1 14 22 1 15 25 1 16 27 1 17 20 1 27 17 -2 18 25 1 18 27 1 24 19 -2 25 20 -2 21 26 1 22 24 1 22 26 1 23 26 1 23 27 1', '27 30 H 15.94 -13.74 H 17.16 -11.62 C 15.66 -14.50 C 15.94 -9.93 O 12.34 -14.00 O 22.15 -9.93 O 20.84 -7.10 O 14.01 -15.77 O 14.69 -9.25 C 19.63 -7.80 C 13.49 -11.34 C 13.49 -12.73 C 17.16 -9.25 C 17.16 -13.47 C 18.38 -8.50 C 18.38 -12.73 C 19.98 -11.62 C 19.63 -10.65 C 13.68 -14.41 C 20.78 -10.21 C 14.69 -10.65 C 15.94 -12.73 C 17.16 -10.65 C 14.69 -13.47 C 19.63 -9.25 C 15.94 -11.34 C 18.38 -11.34 22 1 -1 23 2 -1 24 3 -1 26 4 -2 5 19 2 6 20 2 7 10 1 8 19 1 21 9 -2 10 25 1 11 12 1 11 21 1 12 24 1 13 15 1 13 23 1 14 16 1 14 22 1 15 25 1 16 27 1 17 20 1 27 17 -2 18 25 1 18 27 1 24 19 -2 25 20 -2 21 26 1 22 24 1 22 26 1 23 26 1 23 27 1', '27 30 H 15.94 -13.74 H 17.16 -11.62 C:29 15.66 -14.50 C:10 15.94 -9.93 O 12.34 -14.00 O 22.15 -9.93 O 20.84 -7.10 O 14.01 -15.77 O 14.69 -9.25 C:64 19.63 -7.80 C:31 13.49 -11.34 C:37 13.49 -12.73 C:24 17.16 -9.25 C:23 17.16 -13.47 C:33 18.38 -8.50 C:43 18.38 -12.73 C:50 19.98 -11.62 C:50 19.63 -10.65 C:180 13.68 -14.41 C:221 20.78 -10.21 C:81 14.69 -10.65 C:56 15.94 -12.73 C:56 17.16 -10.65 C:44 14.69 -13.47 C:55 19.63 -9.25 C:45 15.94 -11.34 C:40 18.38 -11.34 22 1 -1 23 2 -1 24 3 -1 26 4 -2 5 19 2 6 20 2 7 10 1 8 19 1 21 9 -2 10 25 1 11 12 1 11 21 1 12 24 1 13 15 1 13 23 1 14 16 1 14 22 1 15 25 1 16 27 1 17 20 1 27 17 -2 18 25 1 18 27 1 24 19 -2 25 20 -2 21 26 1 22 24 1 22 26 1 23 26 1 23 27 1', 'C20H30O5', 350.227, 'P', 'np06_1450_14', 4297, '', '', '1', 47, NULL, NULL),
(15811, '', '', 'Terpenoids', 'Diterpenoids', 'Beyeranes', '[H][C@@:9]13[CH2:11][CH2:12][C@@:13]2([CH2:17]O)[CH2:14][C@@:8]1([CH2:15][C:16]2=O)[C@@H:7](O)[CH2:6][C@:5]4([H])[C@:4]([CH3:18])([C:19](=O)O)[CH2:3][CH2:2][CH2:1][C@@:10]34[CH3:20]', '[H][C@@]13CC[C@@]2(CO)C[C@@]1(CC2=O)[C@@H](O)C[C@]4([H])[C@](C)(C(=O)O)CCC[C@@]34C', '[H][C@@:50]13[CH2:20][CH2:33][C@@:55]2([CH2:64]O)[CH2:46][C@@:44]1([CH2:49][C:220]2=O)[C@@H:76](O)[CH2:31][C@:48]4([H])[C@:44]([CH3:29])([C:180](=O)O)[CH2:39][CH2:20][CH2:40][C@@:39]34[CH3:14]', '27 30 H 17.16 -11.62 H 15.94 -13.74 C:18 15.66 -14.50 C:20 15.94 -9.93 O 12.34 -14.00 O 22.15 -9.93 O 20.84 -7.10 O 14.01 -15.77 O 19.62 -13.39 C:2 13.49 -11.34 C:17 19.62 -7.80 C:3 13.49 -12.73 C:1 14.69 -10.65 C:11 17.16 -9.25 C:12 18.38 -8.50 C:15 19.98 -11.62 C:6 17.16 -13.47 C:14 19.63 -10.65 C:19 13.68 -14.41 C:16 20.78 -10.21 C:7 18.38 -12.73 C:9 17.16 -10.65 C:5 15.94 -12.73 C:4 14.69 -13.47 C:10 15.94 -11.34 C:13 19.62 -9.25 C:8 18.38 -11.34 22 1 -1 23 2 -1 24 3 -1 25 4 -2 5 19 2 6 20 2 7 11 1 8 19 1 21 9 -1 10 12 1 10 13 1 11 26 1 12 24 1 13 25 1 14 15 1 14 22 1 15 26 1 16 20 1 27 16 -2 17 21 1 17 23 1 18 26 1 18 27 1 24 19 -2 26 20 -2 21 27 1 22 25 1 22 27 1 23 24 1 23 25 1', '27 30 H 17.16 -11.62 H 15.94 -13.74 C 15.66 -14.50 C 15.94 -9.93 O 12.34 -14.00 O 22.15 -9.93 O 20.84 -7.10 O 14.01 -15.77 O 19.62 -13.39 C 13.49 -11.34 C 19.62 -7.80 C 13.49 -12.73 C 14.69 -10.65 C 17.16 -9.25 C 18.38 -8.50 C 19.98 -11.62 C 17.16 -13.47 C 19.63 -10.65 C 13.68 -14.41 C 20.78 -10.21 C 18.38 -12.73 C 17.16 -10.65 C 15.94 -12.73 C 14.69 -13.47 C 15.94 -11.34 C 19.62 -9.25 C 18.38 -11.34 22 1 -1 23 2 -1 24 3 -1 25 4 -2 5 19 2 6 20 2 7 11 1 8 19 1 21 9 -1 10 12 1 10 13 1 11 26 1 12 24 1 13 25 1 14 15 1 14 22 1 15 26 1 16 20 1 27 16 -2 17 21 1 17 23 1 18 26 1 18 27 1 24 19 -2 26 20 -2 21 27 1 22 25 1 22 27 1 23 24 1 23 25 1', '27 30 H 17.16 -11.62 H 15.94 -13.74 C:29 15.66 -14.50 C:14 15.94 -9.93 O 12.34 -14.00 O 22.15 -9.93 O 20.84 -7.10 O 14.01 -15.77 O 19.62 -13.39 C:20 13.49 -11.34 C:64 19.62 -7.80 C:39 13.49 -12.73 C:40 14.69 -10.65 C:20 17.16 -9.25 C:33 18.38 -8.50 C:49 19.98 -11.62 C:31 17.16 -13.47 C:46 19.63 -10.65 C:180 13.68 -14.41 C:220 20.78 -10.21 C:76 18.38 -12.73 C:50 17.16 -10.65 C:48 15.94 -12.73 C:44 14.69 -13.47 C:39 15.94 -11.34 C:55 19.62 -9.25 C:44 18.38 -11.34 22 1 -1 23 2 -1 24 3 -1 25 4 -2 5 19 2 6 20 2 7 11 1 8 19 1 21 9 -1 10 12 1 10 13 1 11 26 1 12 24 1 13 25 1 14 15 1 14 22 1 15 26 1 16 20 1 27 16 -2 17 21 1 17 23 1 18 26 1 18 27 1 24 19 -2 26 20 -2 21 27 1 22 25 1 22 27 1 23 24 1 23 25 1', 'C20H30O5', 350.227, 'P', 'np06_1450_15', 4297, '', '', '1', 47, NULL, NULL),
(15812, '', '', 'Terpenoids', 'Diterpenoids', 'Beyeranes', '[H][C@@:9]13[CH2:11][CH2:12][C@@:13]2([CH2:17]O)[CH2:14][C@@:8]1([CH2:15][C:16]2=O)[C@H:7](O)[CH2:6][C@:5]4([H])[C@:4]([CH3:18])([C:19](=O)O)[CH2:3][CH2:2][CH2:1][C@@:10]34[CH3:20]', '[H][C@@]13CC[C@@]2(CO)C[C@@]1(CC2=O)[C@H](O)C[C@]4([H])[C@](C)(C(=O)O)CCC[C@@]34C', '[H][C@@:55]13[CH2:20][CH2:33][C@@:55]2([CH2:64]O)[CH2:45][C@@:46]1([CH2:42][C:221]2=O)[C@H:75](O)[CH2:32][C@:54]4([H])[C@:44]([CH3:29])([C:180](=O)O)[CH2:39][CH2:20][CH2:40][C@@:39]34[CH3:14]', '27 30 H 17.16 -11.62 H 15.94 -13.74 C:18 15.66 -14.50 C:20 15.94 -9.93 O 12.34 -14.00 O 22.15 -9.93 O 20.84 -7.10 O 14.01 -15.77 O 19.62 -13.39 C:2 13.49 -11.34 C:17 19.62 -7.80 C:3 13.49 -12.73 C:1 14.69 -10.65 C:11 17.16 -9.25 C:12 18.38 -8.50 C:15 19.98 -11.62 C:6 17.16 -13.47 C:14 19.62 -10.65 C:19 13.68 -14.41 C:16 20.78 -10.21 C:7 18.38 -12.73 C:9 17.16 -10.65 C:5 15.94 -12.73 C:4 14.69 -13.47 C:10 15.94 -11.34 C:13 19.62 -9.25 C:8 18.38 -11.34 22 1 -1 23 2 -1 24 3 -1 25 4 -2 5 19 2 6 20 2 7 11 1 8 19 1 21 9 -2 10 12 1 10 13 1 11 26 1 12 24 1 13 25 1 14 15 1 14 22 1 15 26 1 16 20 1 27 16 -2 17 21 1 17 23 1 18 26 1 18 27 1 24 19 -2 26 20 -2 21 27 1 22 25 1 22 27 1 23 24 1 23 25 1', '27 30 H 17.16 -11.62 H 15.94 -13.74 C 15.66 -14.50 C 15.94 -9.93 O 12.34 -14.00 O 22.15 -9.93 O 20.84 -7.10 O 14.01 -15.77 O 19.62 -13.39 C 13.49 -11.34 C 19.62 -7.80 C 13.49 -12.73 C 14.69 -10.65 C 17.16 -9.25 C 18.38 -8.50 C 19.98 -11.62 C 17.16 -13.47 C 19.62 -10.65 C 13.68 -14.41 C 20.78 -10.21 C 18.38 -12.73 C 17.16 -10.65 C 15.94 -12.73 C 14.69 -13.47 C 15.94 -11.34 C 19.62 -9.25 C 18.38 -11.34 22 1 -1 23 2 -1 24 3 -1 25 4 -2 5 19 2 6 20 2 7 11 1 8 19 1 21 9 -2 10 12 1 10 13 1 11 26 1 12 24 1 13 25 1 14 15 1 14 22 1 15 26 1 16 20 1 27 16 -2 17 21 1 17 23 1 18 26 1 18 27 1 24 19 -2 26 20 -2 21 27 1 22 25 1 22 27 1 23 24 1 23 25 1', '27 30 H 17.16 -11.62 H 15.94 -13.74 C:29 15.66 -14.50 C:14 15.94 -9.93 O 12.34 -14.00 O 22.15 -9.93 O 20.84 -7.10 O 14.01 -15.77 O 19.62 -13.39 C:20 13.49 -11.34 C:64 19.62 -7.80 C:39 13.49 -12.73 C:40 14.69 -10.65 C:20 17.16 -9.25 C:33 18.38 -8.50 C:42 19.98 -11.62 C:32 17.16 -13.47 C:45 19.62 -10.65 C:180 13.68 -14.41 C:221 20.78 -10.21 C:75 18.38 -12.73 C:55 17.16 -10.65 C:54 15.94 -12.73 C:44 14.69 -13.47 C:39 15.94 -11.34 C:55 19.62 -9.25 C:46 18.38 -11.34 22 1 -1 23 2 -1 24 3 -1 25 4 -2 5 19 2 6 20 2 7 11 1 8 19 1 21 9 -2 10 12 1 10 13 1 11 26 1 12 24 1 13 25 1 14 15 1 14 22 1 15 26 1 16 20 1 27 16 -2 17 21 1 17 23 1 18 26 1 18 27 1 24 19 -2 26 20 -2 21 27 1 22 25 1 22 27 1 23 24 1 23 25 1', 'C20H30O5', 350.227, 'P', 'np06_1450_16', 4297, '', '', '1', 47, NULL, NULL),
(15813, 'KongensinA', '(1b,7a)-7-Hydroxy-9,15-dioxo-ent-8,9-secokaura-8(14),16-dien-1-yl acetate', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:13]13[CH:14]=[C:8]([C:15](=O)[C:16]1=[CH2:17])[C@H:7](O)[CH2:6][C@:5]2([H])[C@@:4]([CH3:19])([CH3:18])[CH2:3][CH2:2][C@@H:1](O[C:1001]([CH3:1002])=O)[C@@:10]2([CH3:20])[C:9](=O)[CH2:11][CH2:12]3', '[H][C@@]13C=C(C(=O)C1=C)[C@H](O)C[C@]2([H])[C@@](C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)CC3', '[H][C@@:42]13[CH:160]=[C:149]([C:195](=O)[C:147]1=[CH2:116])[C@H:64](O)[CH2:36][C@:39]2([H])[C@@:35]([CH3:24])([CH3:34])[CH2:35][CH2:24][C@@H:74](O[C:170]([CH3:22])=O)[C@@:56]2([CH3:18])[C:212](=O)[CH2:35][CH2:26]3', '29 31 H 20.18 -8.05 H 16.29 -14.38 C:17 21.94 -9.80 C:1002 13.78 -7.69 C:19 13.98 -15.06 C:18 15.99 -15.15 C:20 16.29 -10.50 O 12.60 -9.78 O 18.21 -11.93 O 21.13 -12.35 O 19.99 -14.10 C:14 18.77 -10.29 C:11 17.33 -9.80 C:2 13.78 -11.93 C:12 18.30 -8.74 C:3 13.78 -13.36 C:6 17.53 -14.10 O 15.01 -9.78 C:1001 13.78 -9.09 C:16 20.53 -10.05 C:9 17.33 -11.20 C:15 20.10 -11.40 C:8 18.77 -11.93 C:7 18.77 -13.36 C:1 15.01 -11.20 C:13 19.72 -8.85 C:4 15.01 -14.10 C:5 16.29 -13.36 C:10 16.29 -11.93 26 1 -2 28 2 -1 3 20 2 4 19 1 27 5 -2 27 6 -1 29 7 -2 8 19 2 9 21 2 10 22 2 24 11 -2 12 23 2 12 26 1 13 15 1 13 21 1 14 16 1 14 25 1 15 26 1 16 27 1 17 24 1 17 28 1 18 19 1 25 18 -1 20 22 1 20 26 1 21 29 1 22 23 1 23 24 1 25 29 1 27 28 1 28 29 1', '29 31 H 20.18 -8.05 H 16.29 -14.38 C 21.94 -9.80 C 13.78 -7.69 C 13.98 -15.06 C 15.99 -15.15 C 16.29 -10.50 O 12.60 -9.78 O 18.21 -11.93 O 21.13 -12.35 O 19.99 -14.10 C 18.77 -10.29 C 17.33 -9.80 C 13.78 -11.93 C 18.30 -8.74 C 13.78 -13.36 C 17.53 -14.10 O 15.01 -9.78 C 13.78 -9.09 C 20.53 -10.05 C 17.33 -11.20 C 20.10 -11.40 C 18.77 -11.93 C 18.77 -13.36 C 15.01 -11.20 C 19.72 -8.85 C 15.01 -14.10 C 16.29 -13.36 C 16.29 -11.93 26 1 -2 28 2 -1 3 20 2 4 19 1 27 5 -2 27 6 -1 29 7 -2 8 19 2 9 21 2 10 22 2 24 11 -2 12 23 2 12 26 1 13 15 1 13 21 1 14 16 1 14 25 1 15 26 1 16 27 1 17 24 1 17 28 1 18 19 1 25 18 -1 20 22 1 20 26 1 21 29 1 22 23 1 23 24 1 25 29 1 27 28 1 28 29 1', '29 31 H 20.18 -8.05 H 16.29 -14.38 C:116 21.94 -9.80 C:22 13.78 -7.69 C:24 13.98 -15.06 C:34 15.99 -15.15 C:18 16.29 -10.50 O 12.60 -9.78 O 18.21 -11.93 O 21.13 -12.35 O 19.99 -14.10 C:160 18.77 -10.29 C:35 17.33 -9.80 C:24 13.78 -11.93 C:26 18.30 -8.74 C:35 13.78 -13.36 C:36 17.53 -14.10 O 15.01 -9.78 C:170 13.78 -9.09 C:147 20.53 -10.05 C:212 17.33 -11.20 C:195 20.10 -11.40 C:149 18.77 -11.93 C:64 18.77 -13.36 C:74 15.01 -11.20 C:42 19.72 -8.85 C:35 15.01 -14.10 C:39 16.29 -13.36 C:56 16.29 -11.93 26 1 -2 28 2 -1 3 20 2 4 19 1 27 5 -2 27 6 -1 29 7 -2 8 19 2 9 21 2 10 22 2 24 11 -2 12 23 2 12 26 1 13 15 1 13 21 1 14 16 1 14 25 1 15 26 1 16 27 1 17 24 1 17 28 1 18 19 1 25 18 -1 20 22 1 20 26 1 21 29 1 22 23 1 23 24 1 25 29 1 27 28 1 28 29 1', 'C22H30O5', 374.248, 'C', 'hca06_537_1', 3973, '', '', '1', 47, NULL, NULL),
(15814, 'Kongensin B', '(1b,7a)-8,14-Epoxy-7-hydroxy-9,15-dioxo-ent-8,9-secokaur-16-en-1-yl Acetate', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:13]24[CH2:12][CH2:11][C:9](=O)[C@:10]1([CH3:20])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@:4]([CH3:19])([CH3:18])[C@@:5]1([H])[CH2:6][C@@H:7](O)[C@:8]3(O[C@@H:14]23)[C:15](=O)[C:16]4=[CH2:17]', '[H][C@@]24CCC(=O)[C@]1(C)[C@H](OC(C)=O)CC[C@](C)(C)[C@@]1([H])C[C@@H](O)[C@]3(O[C@@H]23)C(=O)C4=C', '[H][C@@:40]24[CH2:25][CH2:35][C:211](=O)[C@:56]1([CH3:18])[C@H:73](O[C:170]([CH3:22])=O)[CH2:24][CH2:35][C@:35]([CH3:23])([CH3:34])[C@@:38]1([H])[CH2:33][C@@H:62](O)[C@:65]3(O[C@@H:61]23)[C:197](=O)[C:146]4=[CH2:122]', '30 33 H 20.14 -8.10 H 16.26 -14.41 C:17 21.89 -9.81 C:1002 13.75 -7.74 C:19 13.96 -15.07 C:18 15.95 -15.16 C:20 16.26 -10.53 O 12.57 -9.81 O 18.16 -11.95 O 21.09 -12.39 O 19.95 -14.13 C:11 17.29 -9.81 C:2 13.75 -11.95 C:12 18.25 -8.79 C:3 13.75 -13.40 C:6 17.49 -14.13 O 14.97 -9.81 O 19.55 -10.86 C:1001 13.75 -9.13 C:16 20.48 -10.09 C:9 17.29 -11.24 C:15 20.05 -11.44 C:7 18.73 -13.40 C:1 14.97 -11.24 C:14 18.32 -10.42 C:4 14.97 -14.13 C:13 19.65 -8.90 C:5 16.26 -13.40 C:10 16.26 -11.95 C:8 18.73 -11.95 27 1 -2 28 2 -1 3 20 2 4 19 1 26 5 -2 26 6 -1 29 7 -2 8 19 2 9 21 2 10 22 2 23 11 -2 12 14 1 12 21 1 13 15 1 13 24 1 14 27 1 15 26 1 16 23 1 16 28 1 17 19 1 24 17 -1 25 18 -2 30 18 -2 20 22 1 20 27 1 21 29 1 22 30 1 23 30 1 24 29 1 25 27 1 25 30 1 26 28 1 28 29 1', '30 33 H 20.14 -8.10 H 16.26 -14.41 C 21.89 -9.81 C 13.75 -7.74 C 13.96 -15.07 C 15.95 -15.16 C 16.26 -10.53 O 12.57 -9.81 O 18.16 -11.95 O 21.09 -12.39 O 19.95 -14.13 C 17.29 -9.81 C 13.75 -11.95 C 18.25 -8.79 C 13.75 -13.40 C 17.49 -14.13 O 14.97 -9.81 O 19.55 -10.86 C 13.75 -9.13 C 20.48 -10.09 C 17.29 -11.24 C 20.05 -11.44 C 18.73 -13.40 C 14.97 -11.24 C 18.32 -10.42 C 14.97 -14.13 C 19.65 -8.90 C 16.26 -13.40 C 16.26 -11.95 C 18.73 -11.95 27 1 -2 28 2 -1 3 20 2 4 19 1 26 5 -2 26 6 -1 29 7 -2 8 19 2 9 21 2 10 22 2 23 11 -2 12 14 1 12 21 1 13 15 1 13 24 1 14 27 1 15 26 1 16 23 1 16 28 1 17 19 1 24 17 -1 25 18 -2 30 18 -2 20 22 1 20 27 1 21 29 1 22 30 1 23 30 1 24 29 1 25 27 1 25 30 1 26 28 1 28 29 1', '30 33 H 20.14 -8.10 H 16.26 -14.41 C:122 21.89 -9.81 C:22 13.75 -7.74 C:23 13.96 -15.07 C:34 15.95 -15.16 C:18 16.26 -10.53 O 12.57 -9.81 O 18.16 -11.95 O 21.09 -12.39 O 19.95 -14.13 C:35 17.29 -9.81 C:24 13.75 -11.95 C:25 18.25 -8.79 C:35 13.75 -13.40 C:33 17.49 -14.13 O 14.97 -9.81 O 19.55 -10.86 C:170 13.75 -9.13 C:146 20.48 -10.09 C:211 17.29 -11.24 C:197 20.05 -11.44 C:62 18.73 -13.40 C:73 14.97 -11.24 C:61 18.32 -10.42 C:35 14.97 -14.13 C:40 19.65 -8.90 C:38 16.26 -13.40 C:56 16.26 -11.95 C:65 18.73 -11.95 27 1 -2 28 2 -1 3 20 2 4 19 1 26 5 -2 26 6 -1 29 7 -2 8 19 2 9 21 2 10 22 2 23 11 -2 12 14 1 12 21 1 13 15 1 13 24 1 14 27 1 15 26 1 16 23 1 16 28 1 17 19 1 24 17 -1 25 18 -2 30 18 -2 20 22 1 20 27 1 21 29 1 22 30 1 23 30 1 24 29 1 25 27 1 25 30 1 26 28 1 28 29 1', 'C22H30O6', 390.248, 'C', 'hca06_537_2', 3973, '', '', '1', 47, NULL, NULL),
(15815, 'kongensin C', '(1b,7a)-8,14-Epoxy-1,7-dihydroxy-ent-8,9-secokaur-16-ene-9,15-dione', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:13]24[CH2:12][CH2:11][C:9](=O)[C@:10]1([CH3:20])[C@H:1](O)[CH2:2][CH2:3][C@@:4]([CH3:18])([CH3:19])[C@@:5]1([H])[CH2:6][C@@H:7](O)[C@:8]3(O[C@@H:14]23)[C:15](=O)[C:16]4=[CH2:17]', '[H][C@@]24CCC(=O)[C@]1(C)[C@H](O)CC[C@@](C)(C)[C@@]1([H])C[C@@H](O)[C@]3(O[C@@H]23)C(=O)C4=C', '[H][C@@:40]24[CH2:25][CH2:35][C:211](=O)[C@:56]1([CH3:18])[C@H:73](O)[CH2:24][CH2:35][C@@:35]([CH3:34])([CH3:23])[C@@:38]1([H])[CH2:33][C@@H:62](O)[C@:65]3(O[C@@H:61]23)[C:197](=O)[C:146]4=[CH2:122]', '27 30 H 19.56 -7.94 H 15.71 -14.20 C:17 21.30 -9.62 C:18 15.40 -14.96 C:19 13.42 -14.87 C:20 15.71 -10.34 O 17.59 -11.75 O 20.50 -12.19 O 14.42 -9.62 O 19.37 -13.92 C:11 16.72 -9.62 C:2 13.21 -11.75 C:12 17.68 -8.63 C:3 13.21 -13.19 C:6 16.92 -13.92 O 19.07 -10.57 C:16 19.90 -9.90 C:9 16.72 -11.04 C:15 19.47 -11.24 C:1 14.42 -11.04 C:7 18.15 -13.19 C:14 17.75 -10.23 C:4 14.42 -13.92 C:13 19.07 -8.73 C:5 15.71 -13.19 C:10 15.71 -11.75 C:8 18.15 -11.75 24 1 -2 25 2 -1 3 17 2 23 4 -1 23 5 -2 26 6 -2 7 18 2 8 19 2 20 9 -1 21 10 -2 11 13 1 11 18 1 12 14 1 12 20 1 13 24 1 14 23 1 15 21 1 15 25 1 22 16 -2 27 16 -2 17 19 1 17 24 1 18 26 1 19 27 1 20 26 1 21 27 1 22 24 1 22 27 1 23 25 1 25 26 1', '27 30 H 19.56 -7.94 H 15.71 -14.20 C 21.30 -9.62 C 15.40 -14.96 C 13.42 -14.87 C 15.71 -10.34 O 17.59 -11.75 O 20.50 -12.19 O 14.42 -9.62 O 19.37 -13.92 C 16.72 -9.62 C 13.21 -11.75 C 17.68 -8.63 C 13.21 -13.19 C 16.92 -13.92 O 19.07 -10.57 C 19.90 -9.90 C 16.72 -11.04 C 19.47 -11.24 C 14.42 -11.04 C 18.15 -13.19 C 17.75 -10.23 C 14.42 -13.92 C 19.07 -8.73 C 15.71 -13.19 C 15.71 -11.75 C 18.15 -11.75 24 1 -2 25 2 -1 3 17 2 23 4 -1 23 5 -2 26 6 -2 7 18 2 8 19 2 20 9 -1 21 10 -2 11 13 1 11 18 1 12 14 1 12 20 1 13 24 1 14 23 1 15 21 1 15 25 1 22 16 -2 27 16 -2 17 19 1 17 24 1 18 26 1 19 27 1 20 26 1 21 27 1 22 24 1 22 27 1 23 25 1 25 26 1', '27 30 H 19.56 -7.94 H 15.71 -14.20 C:122 21.30 -9.62 C:34 15.40 -14.96 C:23 13.42 -14.87 C:18 15.71 -10.34 O 17.59 -11.75 O 20.50 -12.19 O 14.42 -9.62 O 19.37 -13.92 C:35 16.72 -9.62 C:24 13.21 -11.75 C:25 17.68 -8.63 C:35 13.21 -13.19 C:33 16.92 -13.92 O 19.07 -10.57 C:146 19.90 -9.90 C:211 16.72 -11.04 C:197 19.47 -11.24 C:73 14.42 -11.04 C:62 18.15 -13.19 C:61 17.75 -10.23 C:35 14.42 -13.92 C:40 19.07 -8.73 C:38 15.71 -13.19 C:56 15.71 -11.75 C:65 18.15 -11.75 24 1 -2 25 2 -1 3 17 2 23 4 -1 23 5 -2 26 6 -2 7 18 2 8 19 2 20 9 -1 21 10 -2 11 13 1 11 18 1 12 14 1 12 20 1 13 24 1 14 23 1 15 21 1 15 25 1 22 16 -2 27 16 -2 17 19 1 17 24 1 18 26 1 19 27 1 20 26 1 21 27 1 22 24 1 22 27 1 23 25 1 25 26 1', 'C20H28O5', 348.227, 'C', 'hca06_537_3', 3973, '', '', '1', 47, NULL, NULL),
(15816, 'Sesamin-2-ol', '5-[(1S,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)-tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxol-4-ol', 'Lignans', 'Lignans', 'Bisepoxylignans', '[H][C@:108]34[CH2:109]O[C@H:7]([c:1]2[cH:6][cH:5][c:4]1O[CH2:3001]O[c:3]1[c:2]2O)[C@@:8]3([H])[CH2:9]O[C@@H:107]4[c:101]6[cH:106][cH:105][c:104]5O[CH2:103001]O[c:103]5[cH:102]6', '[H][C@]34CO[C@H](c2ccc1OCOc1c2O)[C@@]3([H])CO[C@@H]4c6ccc5OCOc5c6', '[H][C@:53]34[CH2:72]O[C@H:86]([c:120]2[cH:119][cH:101][c:149]1O[CH2:102]O[c:135]1[c:140]2O)[C@@:53]3([H])[CH2:71]O[C@@H:85]4[c:135]6[cH:119][cH:108][c:148]5O[CH2:101]O[c:147]5[cH:107]6', '29 34 H 19.00 -11.40 H 15.69 -11.40 O 15.48 -15.58 C:106 20.86 -10.56 C:105 22.24 -10.12 C:5 12.30 -12.68 C:6 13.69 -12.25 C:102 20.08 -8.19 C:103001 23.42 -6.60 C:3001 11.08 -16.20 C:9 16.10 -10.05 C:109 18.41 -12.75 O 23.73 -7.98 O 10.79 -14.82 O 22.02 -6.47 O 12.48 -16.34 O 17.27 -9.20 O 17.27 -13.61 C:101 19.78 -9.59 C:2 14.44 -14.64 C:104 22.53 -8.71 C:4 11.99 -14.09 C:103 21.45 -7.75 C:1 14.74 -13.22 C:3 13.08 -15.07 C:107 18.41 -10.05 C:7 16.10 -12.75 C:108 17.97 -11.40 C:8 16.53 -11.40 28 1 -2 29 2 -2 3 20 1 4 5 1 4 19 2 5 21 2 6 7 1 6 22 2 7 24 2 8 19 1 8 23 2 9 13 1 9 15 1 10 14 1 10 16 1 11 17 1 11 29 1 12 18 1 12 28 1 13 21 1 14 22 1 15 23 1 16 25 1 17 26 1 18 27 1 26 19 -2 20 24 1 20 25 2 21 23 1 22 25 1 27 24 -2 26 28 1 27 29 1 28 29 1', '29 34 H 19.00 -11.40 H 15.69 -11.40 O 15.48 -15.58 C 20.86 -10.56 C 22.24 -10.12 C 12.30 -12.68 C 13.69 -12.25 C 20.08 -8.19 C 23.42 -6.60 C 11.08 -16.20 C 16.10 -10.05 C 18.41 -12.75 O 23.73 -7.98 O 10.79 -14.82 O 22.02 -6.47 O 12.48 -16.34 O 17.27 -9.20 O 17.27 -13.61 C 19.78 -9.59 C 14.44 -14.64 C 22.53 -8.71 C 11.99 -14.09 C 21.45 -7.75 C 14.74 -13.22 C 13.08 -15.07 C 18.41 -10.05 C 16.10 -12.75 C 17.97 -11.40 C 16.53 -11.40 28 1 -2 29 2 -2 3 20 1 4 5 1 4 19 2 5 21 2 6 7 1 6 22 2 7 24 2 8 19 1 8 23 2 9 13 1 9 15 1 10 14 1 10 16 1 11 17 1 11 29 1 12 18 1 12 28 1 13 21 1 14 22 1 15 23 1 16 25 1 17 26 1 18 27 1 26 19 -2 20 24 1 20 25 2 21 23 1 22 25 1 27 24 -2 26 28 1 27 29 1 28 29 1', '29 34 H 19.00 -11.40 H 15.69 -11.40 O 15.48 -15.58 C:119 20.86 -10.56 C:108 22.24 -10.12 C:101 12.30 -12.68 C:119 13.69 -12.25 C:107 20.08 -8.19 C:101 23.42 -6.60 C:102 11.08 -16.20 C:71 16.10 -10.05 C:72 18.41 -12.75 O 23.73 -7.98 O 10.79 -14.82 O 22.02 -6.47 O 12.48 -16.34 O 17.27 -9.20 O 17.27 -13.61 C:135 19.78 -9.59 C:140 14.44 -14.64 C:148 22.53 -8.71 C:149 11.99 -14.09 C:147 21.45 -7.75 C:120 14.74 -13.22 C:135 13.08 -15.07 C:85 18.41 -10.05 C:86 16.10 -12.75 C:53 17.97 -11.40 C:53 16.53 -11.40 28 1 -2 29 2 -2 3 20 1 4 5 1 4 19 2 5 21 2 6 7 1 6 22 2 7 24 2 8 19 1 8 23 2 9 13 1 9 15 1 10 14 1 10 16 1 11 17 1 11 29 1 12 18 1 12 28 1 13 21 1 14 22 1 15 23 1 16 25 1 17 26 1 18 27 1 26 19 -2 20 24 1 20 25 2 21 23 1 22 25 1 27 24 -2 26 28 1 27 29 1 28 29 1', 'C20H18O7', 370.226, 'C', 'hca06_64_1', 3974, '', '', '1', 47, NULL, NULL),
(15817, 'Sesamin-2', '2’-diol (5,5’-[(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis[1,3-benzodioxol-4-ol]', 'Lignans', 'Lignans', 'Bisepoxylignans', '[H][C@:8]34[CH2:9]O[C@H:107]([c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[c:102]2O)[C@@:108]3([H])[CH2:109]O[C@@H:7]4[c:1]6[cH:6][cH:5][c:4]5O[CH2:3001]O[c:3]5[c:2]6O', '[H][C@]34CO[C@H](c2ccc1OCOc1c2O)[C@@]3([H])CO[C@@H]4c6ccc5OCOc5c6O', '[H][C@:55]34[CH2:73]O[C@H:84]([c:125]2[cH:120][cH:101][c:149]1O[CH2:102]O[c:136]1[c:139]2O)[C@@:55]3([H])[CH2:73]O[C@@H:84]4[c:125]6[cH:120][cH:101][c:149]5O[CH2:102]O[c:136]5[c:139]6O', '30 35 H 15.68 -11.39 H 18.99 -11.39 O 15.47 -15.57 O 18.99 -7.26 C:5 12.29 -12.67 C:105 22.23 -10.12 C:6 13.68 -12.24 C:106 20.85 -10.56 C:3001 11.07 -16.19 C:103001 23.41 -6.60 C:9 16.09 -10.05 C:109 18.40 -12.74 O 10.79 -14.81 O 23.72 -7.98 O 12.47 -16.33 O 22.01 -6.47 O 17.26 -9.20 O 17.26 -13.60 C:2 14.43 -14.63 C:102 20.07 -8.19 C:4 11.98 -14.08 C:104 22.52 -8.71 C:1 14.73 -13.21 C:101 19.77 -9.59 C:3 13.07 -15.06 C:103 21.44 -7.75 C:7 16.09 -12.74 C:107 18.40 -10.05 C:8 16.52 -11.39 C:108 17.96 -11.39 29 1 -2 30 2 -2 3 19 1 4 20 1 5 7 1 5 21 2 6 8 1 6 22 2 7 23 2 8 24 2 9 13 1 9 15 1 10 14 1 10 16 1 11 17 1 11 29 1 12 18 1 12 30 1 13 21 1 14 22 1 15 25 1 16 26 1 17 28 1 18 27 1 19 23 1 19 25 2 20 24 1 20 26 2 21 25 1 22 26 1 27 23 -2 28 24 -2 27 29 1 28 30 1 29 30 1', '30 35 H 15.68 -11.39 H 18.99 -11.39 O 15.47 -15.57 O 18.99 -7.26 C 12.29 -12.67 C 22.23 -10.12 C 13.68 -12.24 C 20.85 -10.56 C 11.07 -16.19 C 23.41 -6.60 C 16.09 -10.05 C 18.40 -12.74 O 10.79 -14.81 O 23.72 -7.98 O 12.47 -16.33 O 22.01 -6.47 O 17.26 -9.20 O 17.26 -13.60 C 14.43 -14.63 C 20.07 -8.19 C 11.98 -14.08 C 22.52 -8.71 C 14.73 -13.21 C 19.77 -9.59 C 13.07 -15.06 C 21.44 -7.75 C 16.09 -12.74 C 18.40 -10.05 C 16.52 -11.39 C 17.96 -11.39 29 1 -2 30 2 -2 3 19 1 4 20 1 5 7 1 5 21 2 6 8 1 6 22 2 7 23 2 8 24 2 9 13 1 9 15 1 10 14 1 10 16 1 11 17 1 11 29 1 12 18 1 12 30 1 13 21 1 14 22 1 15 25 1 16 26 1 17 28 1 18 27 1 19 23 1 19 25 2 20 24 1 20 26 2 21 25 1 22 26 1 27 23 -2 28 24 -2 27 29 1 28 30 1 29 30 1', '30 35 H 15.68 -11.39 H 18.99 -11.39 O 15.47 -15.57 O 18.99 -7.26 C:101 12.29 -12.67 C:101 22.23 -10.12 C:120 13.68 -12.24 C:120 20.85 -10.56 C:102 11.07 -16.19 C:102 23.41 -6.60 C:73 16.09 -10.05 C:73 18.40 -12.74 O 10.79 -14.81 O 23.72 -7.98 O 12.47 -16.33 O 22.01 -6.47 O 17.26 -9.20 O 17.26 -13.60 C:139 14.43 -14.63 C:139 20.07 -8.19 C:149 11.98 -14.08 C:149 22.52 -8.71 C:125 14.73 -13.21 C:125 19.77 -9.59 C:136 13.07 -15.06 C:136 21.44 -7.75 C:84 16.09 -12.74 C:84 18.40 -10.05 C:55 16.52 -11.39 C:55 17.96 -11.39 29 1 -2 30 2 -2 3 19 1 4 20 1 5 7 1 5 21 2 6 8 1 6 22 2 7 23 2 8 24 2 9 13 1 9 15 1 10 14 1 10 16 1 11 17 1 11 29 1 12 18 1 12 30 1 13 21 1 14 22 1 15 25 1 16 26 1 17 28 1 18 27 1 19 23 1 19 25 2 20 24 1 20 26 2 21 25 1 22 26 1 27 23 -2 28 24 -2 27 29 1 28 30 1 29 30 1', 'C20H18O8', 386.225, 'A', 'hca06_64_2', 3974, '', '', '1', 47, NULL, NULL),
(15818, '(9a)-9-Methoxysesamin-2,2’-diol', '(5,5’-[(1S,3R,3aS,4S,6aR)-Tetrahydro-3-methoxy-1H,3H-furo[3,4-c]-furan-1,4-diyl]bis[1,3-benzodioxol-4-ol]', 'Lignans', 'Lignans', 'Bisepoxylignans', '[H][C@:108]34[CH2:109]O[C@H:7]([c:1]2[cH:6][cH:5][c:4]1O[CH2:3001]O[c:3]1[c:2]2O)[C@@:8]3([H])[C@H:9](O[CH3:9001])O[C@@H:107]4[c:101]6[cH:106][cH:105][c:104]5O[CH2:103001]O[c:103]5[c:102]6O', '[H][C@]34CO[C@H](c2ccc1OCOc1c2O)[C@@]3([H])[C@H](OC)O[C@@H]4c6ccc5OCOc5c6O', '[H][C@:52]34[CH2:73]O[C@H:81]([c:129]2[cH:119][cH:103][c:150]1O[CH2:102]O[c:137]1[c:142]2O)[C@@:63]3([H])[C@H:103](O[CH3:60])O[C@@H:87]4[c:125]6[cH:122][cH:101][c:150]5O[CH2:102]O[c:136]5[c:140]6O', '32 37 H 18.97 -11.43 H 15.66 -11.43 C:9001 14.41 -8.33 O 15.45 -15.61 O 18.97 -7.31 C:5 12.27 -12.71 C:105 22.21 -10.17 C:6 13.66 -12.28 C:106 20.83 -10.60 C:3001 11.05 -16.23 C:103001 23.40 -6.65 C:109 18.38 -12.78 O 14.71 -9.69 O 10.77 -14.85 O 23.71 -8.03 O 12.45 -16.37 O 21.99 -6.52 O 17.24 -13.64 O 17.24 -9.25 C:2 14.41 -14.67 C:102 20.05 -8.24 C:4 11.96 -14.12 C:104 22.50 -8.76 C:1 14.71 -13.25 C:101 19.75 -9.69 C:3 13.05 -15.10 C:103 21.42 -7.80 C:9 16.07 -10.10 C:7 16.07 -12.78 C:107 18.38 -10.10 C:108 17.94 -11.43 C:8 16.50 -11.43 31 1 -2 32 2 -2 3 13 1 4 20 1 5 21 1 6 8 1 6 22 2 7 9 1 7 23 2 8 24 2 9 25 2 10 14 1 10 16 1 11 15 1 11 17 1 12 18 1 12 31 1 28 13 -2 14 22 1 15 23 1 16 26 1 17 27 1 18 29 1 19 28 1 19 30 1 20 24 1 20 26 2 21 25 1 21 27 2 22 26 1 23 27 1 29 24 -2 30 25 -2 28 32 1 29 32 1 30 31 1 31 32 1', '32 37 H 18.97 -11.43 H 15.66 -11.43 C 14.41 -8.33 O 15.45 -15.61 O 18.97 -7.31 C 12.27 -12.71 C 22.21 -10.17 C 13.66 -12.28 C 20.83 -10.60 C 11.05 -16.23 C 23.40 -6.65 C 18.38 -12.78 O 14.71 -9.69 O 10.77 -14.85 O 23.71 -8.03 O 12.45 -16.37 O 21.99 -6.52 O 17.24 -13.64 O 17.24 -9.25 C 14.41 -14.67 C 20.05 -8.24 C 11.96 -14.12 C 22.50 -8.76 C 14.71 -13.25 C 19.75 -9.69 C 13.05 -15.10 C 21.42 -7.80 C 16.07 -10.10 C 16.07 -12.78 C 18.38 -10.10 C 17.94 -11.43 C 16.50 -11.43 31 1 -2 32 2 -2 3 13 1 4 20 1 5 21 1 6 8 1 6 22 2 7 9 1 7 23 2 8 24 2 9 25 2 10 14 1 10 16 1 11 15 1 11 17 1 12 18 1 12 31 1 28 13 -2 14 22 1 15 23 1 16 26 1 17 27 1 18 29 1 19 28 1 19 30 1 20 24 1 20 26 2 21 25 1 21 27 2 22 26 1 23 27 1 29 24 -2 30 25 -2 28 32 1 29 32 1 30 31 1 31 32 1', '32 37 H 18.97 -11.43 H 15.66 -11.43 C:60 14.41 -8.33 O 15.45 -15.61 O 18.97 -7.31 C:103 12.27 -12.71 C:101 22.21 -10.17 C:119 13.66 -12.28 C:122 20.83 -10.60 C:102 11.05 -16.23 C:102 23.40 -6.65 C:73 18.38 -12.78 O 14.71 -9.69 O 10.77 -14.85 O 23.71 -8.03 O 12.45 -16.37 O 21.99 -6.52 O 17.24 -13.64 O 17.24 -9.25 C:142 14.41 -14.67 C:140 20.05 -8.24 C:150 11.96 -14.12 C:150 22.50 -8.76 C:129 14.71 -13.25 C:125 19.75 -9.69 C:137 13.05 -15.10 C:136 21.42 -7.80 C:103 16.07 -10.10 C:81 16.07 -12.78 C:87 18.38 -10.10 C:52 17.94 -11.43 C:63 16.50 -11.43 31 1 -2 32 2 -2 3 13 1 4 20 1 5 21 1 6 8 1 6 22 2 7 9 1 7 23 2 8 24 2 9 25 2 10 14 1 10 16 1 11 15 1 11 17 1 12 18 1 12 31 1 28 13 -2 14 22 1 15 23 1 16 26 1 17 27 1 18 29 1 19 28 1 19 30 1 20 24 1 20 26 2 21 25 1 21 27 2 22 26 1 23 27 1 29 24 -2 30 25 -2 28 32 1 29 32 1 30 31 1 31 32 1', 'C21H20O9', 416.235, 'A', 'hca06_64_3', 3974, '', '', '1', 47, NULL, NULL),
(15819, 'Phylloclad-15-ene-3,17-dione', '(5a,9a,10b)-Kaur-15-ene-3,17-dione', 'Terpenoids', 'Diterpenoids', 'Phyllocladanes', '[H][C@@:5]23[CH2:6][CH2:7][C@:8]14[CH:15]=[C:16]([CH:17]=O)[C@@H:13]([CH2:12][CH2:11][C@:9]1([H])[C@@:10]2([CH3:20])[CH2:1][CH2:2][C:3](=O)[C@:4]3([CH3:18])[CH3:19])[CH2:14]4', '[H][C@@]23CC[C@]14C=C(C=O)[C@@H](CC[C@]1([H])[C@@]2(C)CCC(=O)[C@]3(C)C)C4', '[H][C@@:56]23[CH2:21][CH2:36][C@:49]14[CH:156]=[C:147]([CH:190]=O)[C@@H:37]([CH2:24][CH2:19][C@:53]1([H])[C@@:37]2([CH3:15])[CH2:37][CH2:34][C:217](=O)[C@:48]3([CH3:26])[CH3:22])[CH2:54]4', '24 27 H 15.49 -13.70 H 16.72 -11.55 C:18 15.21 -14.46 C:19 13.23 -14.37 C:20 15.49 -9.87 O 22.67 -10.84 O 11.80 -13.36 C:17 21.69 -9.87 C:15 19.51 -11.55 C:2 13.03 -11.27 C:12 17.94 -8.44 C:11 16.72 -9.15 C:1 14.24 -10.56 C:6 16.72 -13.42 C:7 17.94 -12.68 C:14 19.15 -10.56 C:16 20.31 -10.15 C:3 13.03 -12.68 C:13 19.15 -9.15 C:4 14.24 -13.42 C:5 15.49 -12.68 C:9 16.72 -10.56 C:10 15.49 -11.27 C:8 17.94 -11.27 21 1 -2 22 2 -2 20 3 -2 20 4 -1 23 5 -1 6 8 2 7 18 2 8 17 1 9 17 2 9 24 1 10 13 1 10 18 1 11 12 1 11 19 1 12 22 1 13 23 1 14 15 1 14 21 1 15 24 1 19 16 -2 24 16 -2 17 19 1 18 20 1 20 21 1 21 23 1 22 23 1 22 24 1', '24 27 H 15.49 -13.70 H 16.72 -11.55 C 15.21 -14.46 C 13.23 -14.37 C 15.49 -9.87 O 22.67 -10.84 O 11.80 -13.36 C 21.69 -9.87 C 19.51 -11.55 C 13.03 -11.27 C 17.94 -8.44 C 16.72 -9.15 C 14.24 -10.56 C 16.72 -13.42 C 17.94 -12.68 C 19.15 -10.56 C 20.31 -10.15 C 13.03 -12.68 C 19.15 -9.15 C 14.24 -13.42 C 15.49 -12.68 C 16.72 -10.56 C 15.49 -11.27 C 17.94 -11.27 21 1 -2 22 2 -2 20 3 -2 20 4 -1 23 5 -1 6 8 2 7 18 2 8 17 1 9 17 2 9 24 1 10 13 1 10 18 1 11 12 1 11 19 1 12 22 1 13 23 1 14 15 1 14 21 1 15 24 1 19 16 -2 24 16 -2 17 19 1 18 20 1 20 21 1 21 23 1 22 23 1 22 24 1', '24 27 H 15.49 -13.70 H 16.72 -11.55 C:26 15.21 -14.46 C:22 13.23 -14.37 C:15 15.49 -9.87 O 22.67 -10.84 O 11.80 -13.36 C:190 21.69 -9.87 C:156 19.51 -11.55 C:34 13.03 -11.27 C:24 17.94 -8.44 C:19 16.72 -9.15 C:37 14.24 -10.56 C:21 16.72 -13.42 C:36 17.94 -12.68 C:54 19.15 -10.56 C:147 20.31 -10.15 C:217 13.03 -12.68 C:37 19.15 -9.15 C:48 14.24 -13.42 C:56 15.49 -12.68 C:53 16.72 -10.56 C:37 15.49 -11.27 C:49 17.94 -11.27 21 1 -2 22 2 -2 20 3 -2 20 4 -1 23 5 -1 6 8 2 7 18 2 8 17 1 9 17 2 9 24 1 10 13 1 10 18 1 11 12 1 11 19 1 12 22 1 13 23 1 14 15 1 14 21 1 15 24 1 19 16 -2 24 16 -2 17 19 1 18 20 1 20 21 1 21 23 1 22 23 1 22 24 1', 'C20H28O2', 300.229, 'C', 'hca06_64_7', 3974, '', '', '1', 47, NULL, NULL),
(15820, '(3b,16a)-3-Hydroxyphyllocladan-17-oic Acid', '(3b,5a,9a,10b,16a)-3-Hydroxykauran-17-oic Acid', 'Terpenoids', 'Diterpenoids', 'Phyllocladanes', '[H][C@@:5]23[CH2:6][CH2:7][C@@:8]14[CH2:14][C@H:13]([CH2:12][CH2:11][C@:9]1([H])[C@@:10]2([CH3:20])[CH2:1][CH2:2][C@H:3](O)[C@@:4]3([CH3:19])[CH3:18])[C@H:16]([C:17](=O)O)[CH2:15]4', '[H][C@@]23CC[C@@]14C[C@H](CC[C@]1([H])[C@@]2(C)CC[C@H](O)[C@@]3(C)C)[C@H](C(=O)O)C4', '[H][C@@:57]23[CH2:21][CH2:42][C@@:46]14[CH2:50][C@H:41]([CH2:33][CH2:20][C@:58]1([H])[C@@:39]2([CH3:16])[CH2:39][CH2:28][C@H:80](O)[C@@:40]3([CH3:16])[CH3:29])[C@H:50]([C:181](=O)O)[CH2:38]4', '25 28 H 15.53 -13.68 H 16.76 -11.53 C:19 13.27 -14.35 C:18 15.25 -14.44 C:20 15.53 -9.86 O 22.71 -10.83 O 22.15 -8.53 O 11.84 -13.34 C:2 13.07 -11.25 C:12 17.98 -8.43 C:11 16.76 -9.14 C:1 14.28 -10.55 C:6 16.76 -13.40 C:7 17.98 -12.66 C:14 19.19 -10.55 C:15 19.55 -11.53 C:17 21.73 -9.86 C:3 13.07 -12.66 C:13 19.19 -9.14 C:16 20.35 -10.14 C:4 14.28 -13.40 C:5 15.53 -12.66 C:9 16.76 -10.55 C:10 15.53 -11.25 C:8 17.98 -11.25 22 1 -2 23 2 -2 21 3 -1 21 4 -2 24 5 -1 6 17 2 7 17 1 18 8 -1 9 12 1 9 18 1 10 11 1 10 19 1 11 23 1 12 24 1 13 14 1 13 22 1 14 25 1 19 15 -2 25 15 -2 16 20 1 16 25 1 20 17 -2 18 21 1 19 20 1 21 22 1 22 24 1 23 24 1 23 25 1', '25 28 H 15.53 -13.68 H 16.76 -11.53 C 13.27 -14.35 C 15.25 -14.44 C 15.53 -9.86 O 22.71 -10.83 O 22.15 -8.53 O 11.84 -13.34 C 13.07 -11.25 C 17.98 -8.43 C 16.76 -9.14 C 14.28 -10.55 C 16.76 -13.40 C 17.98 -12.66 C 19.19 -10.55 C 19.55 -11.53 C 21.73 -9.86 C 13.07 -12.66 C 19.19 -9.14 C 20.35 -10.14 C 14.28 -13.40 C 15.53 -12.66 C 16.76 -10.55 C 15.53 -11.25 C 17.98 -11.25 22 1 -2 23 2 -2 21 3 -1 21 4 -2 24 5 -1 6 17 2 7 17 1 18 8 -1 9 12 1 9 18 1 10 11 1 10 19 1 11 23 1 12 24 1 13 14 1 13 22 1 14 25 1 19 15 -2 25 15 -2 16 20 1 16 25 1 20 17 -2 18 21 1 19 20 1 21 22 1 22 24 1 23 24 1 23 25 1', '25 28 H 15.53 -13.68 H 16.76 -11.53 C:16 13.27 -14.35 C:29 15.25 -14.44 C:16 15.53 -9.86 O 22.71 -10.83 O 22.15 -8.53 O 11.84 -13.34 C:28 13.07 -11.25 C:33 17.98 -8.43 C:20 16.76 -9.14 C:39 14.28 -10.55 C:21 16.76 -13.40 C:42 17.98 -12.66 C:50 19.19 -10.55 C:38 19.55 -11.53 C:181 21.73 -9.86 C:80 13.07 -12.66 C:41 19.19 -9.14 C:50 20.35 -10.14 C:40 14.28 -13.40 C:57 15.53 -12.66 C:58 16.76 -10.55 C:39 15.53 -11.25 C:46 17.98 -11.25 22 1 -2 23 2 -2 21 3 -1 21 4 -2 24 5 -1 6 17 2 7 17 1 18 8 -1 9 12 1 9 18 1 10 11 1 10 19 1 11 23 1 12 24 1 13 14 1 13 22 1 14 25 1 19 15 -2 25 15 -2 16 20 1 16 25 1 20 17 -2 18 21 1 19 20 1 21 22 1 22 24 1 23 24 1 23 25 1', 'C20H32O3', 320.228, 'M', 'hca06_64_8', 3974, '', '', '1', 47, NULL, NULL),
(15821, '(16a)-16,17,18-Trihydroxyphyllocladan-3-one', '(4a,5a,9a,10b,16a)-16,17,18-Trihydroxykauran-3-one', 'Terpenoids', 'Diterpenoids', 'Phyllocladanes', '[H][C@@:5]23[CH2:6][CH2:7][C@@:8]14[CH2:14][C@H:13]([CH2:12][CH2:11][C@:9]1([H])[C@@:10]2([CH3:20])[CH2:1][CH2:2][C:3](=O)[C@@:4]3([CH3:19])[CH2:18]O)[C@@:16](O)([CH2:17]O)[CH2:15]4', '[H][C@@]23CC[C@@]14C[C@H](CC[C@]1([H])[C@@]2(C)CCC(=O)[C@@]3(C)CO)[C@@](O)(CO)C4', '[H][C@@:48]23[CH2:22][CH2:42][C@@:45]14[CH2:50][C@H:45]([CH2:28][CH2:21][C@:57]1([H])[C@@:38]2([CH3:15])[CH2:38][CH2:36][C:220](=O)[C@@:54]3([CH3:18])[CH2:68]O)[C@@:86](O)([CH2:66]O)[CH2:45]4', '26 29 H 16.07 -13.39 H 17.29 -11.26 C:19 13.82 -14.05 C:20 16.07 -9.56 O 12.40 -13.06 O 15.35 -15.47 O 21.02 -7.43 O 22.05 -10.62 C:18 15.79 -14.14 C:17 21.65 -8.67 C:2 13.62 -10.98 C:12 18.52 -8.12 C:11 17.29 -8.84 C:1 14.83 -10.25 C:6 17.29 -13.06 C:7 18.52 -12.38 C:14 19.73 -10.25 C:15 20.09 -11.26 C:3 13.62 -12.38 C:13 19.73 -8.84 C:5 16.07 -12.38 C:9 17.29 -10.25 C:4 14.83 -13.06 C:10 16.07 -10.98 C:16 20.90 -9.84 C:8 18.52 -10.98 21 1 -2 22 2 -2 23 3 -1 24 4 -1 5 19 2 6 9 1 7 10 1 25 8 -2 23 9 -2 25 10 -1 11 14 1 11 19 1 12 13 1 12 20 1 13 22 1 14 24 1 15 16 1 15 21 1 16 26 1 20 17 -2 26 17 -2 18 25 1 18 26 1 19 23 1 20 25 1 21 23 1 21 24 1 22 24 1 22 26 1', '26 29 H 16.07 -13.39 H 17.29 -11.26 C 13.82 -14.05 C 16.07 -9.56 O 12.40 -13.06 O 15.35 -15.47 O 21.02 -7.43 O 22.05 -10.62 C 15.79 -14.14 C 21.65 -8.67 C 13.62 -10.98 C 18.52 -8.12 C 17.29 -8.84 C 14.83 -10.25 C 17.29 -13.06 C 18.52 -12.38 C 19.73 -10.25 C 20.09 -11.26 C 13.62 -12.38 C 19.73 -8.84 C 16.07 -12.38 C 17.29 -10.25 C 14.83 -13.06 C 16.07 -10.98 C 20.90 -9.84 C 18.52 -10.98 21 1 -2 22 2 -2 23 3 -1 24 4 -1 5 19 2 6 9 1 7 10 1 25 8 -2 23 9 -2 25 10 -1 11 14 1 11 19 1 12 13 1 12 20 1 13 22 1 14 24 1 15 16 1 15 21 1 16 26 1 20 17 -2 26 17 -2 18 25 1 18 26 1 19 23 1 20 25 1 21 23 1 21 24 1 22 24 1 22 26 1', '26 29 H 16.07 -13.39 H 17.29 -11.26 C:18 13.82 -14.05 C:15 16.07 -9.56 O 12.40 -13.06 O 15.35 -15.47 O 21.02 -7.43 O 22.05 -10.62 C:68 15.79 -14.14 C:66 21.65 -8.67 C:36 13.62 -10.98 C:28 18.52 -8.12 C:21 17.29 -8.84 C:38 14.83 -10.25 C:22 17.29 -13.06 C:42 18.52 -12.38 C:50 19.73 -10.25 C:45 20.09 -11.26 C:220 13.62 -12.38 C:45 19.73 -8.84 C:48 16.07 -12.38 C:57 17.29 -10.25 C:54 14.83 -13.06 C:38 16.07 -10.98 C:86 20.90 -9.84 C:45 18.52 -10.98 21 1 -2 22 2 -2 23 3 -1 24 4 -1 5 19 2 6 9 1 7 10 1 25 8 -2 23 9 -2 25 10 -1 11 14 1 11 19 1 12 13 1 12 20 1 13 22 1 14 24 1 15 16 1 15 21 1 16 26 1 20 17 -2 26 17 -2 18 25 1 18 26 1 19 23 1 20 25 1 21 23 1 21 24 1 22 24 1 22 26 1', 'C20H32O4', 336.227, 'M', 'hca06_64_9', 3974, '', '', '1', 47, NULL, NULL),
(15822, '(16a)-4,16,17-Trihydroxy-3,4-secophyllocladan-3-oic Acid', '(1R,2R,4aS,6R,7S,9aS)-Decahydro-6-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-1-methyl-4a,7-methano-4aH-benzocyclohep-tene-1-propanoic Acid', 'Terpenoids', 'Diterpenoids', 'Phyllocladanes', '[H][C@:9]12[CH2:11][CH2:12][C@H:13]3[CH2:14][C@@:8]1([CH2:7][CH2:6][C@@H:5]([C:4]([CH3:19])([CH3:18])O)[C@:10]2([CH3:20])[CH2:1][CH2:2][C:3](=O)O)[CH2:15][C@:16]3(O)[CH2:17]O', '[H][C@]12CC[C@H]3C[C@@]1(CC[C@@H](C(C)(C)O)[C@]2(C)CCC(=O)O)C[C@]3(O)CO', '[H][C@:49]12[CH2:20][CH2:28][C@H:45]3[CH2:49][C@@:44]1([CH2:42][CH2:25][C@@H:53]([C:76]([CH3:34])([CH3:28])O)[C@:42]2([CH3:20])[CH2:34][CH2:29][C:176](=O)O)[CH2:45][C@:84]3(O)[CH2:66]O', '26 28 H 17.90 -11.71 C:19 15.44 -14.95 C:18 14.27 -12.82 C:20 16.69 -10.04 O 13.05 -9.38 O 21.58 -7.93 O 11.85 -11.47 O 14.27 -14.28 O 22.61 -11.08 C:17 22.22 -9.16 C:2 14.27 -11.47 C:12 19.10 -8.61 C:6 17.90 -13.55 C:1 15.44 -10.76 C:11 17.90 -9.33 C:7 19.10 -12.82 C:14 20.30 -10.76 C:15 20.66 -11.71 C:3 13.05 -10.76 C:13 20.30 -9.33 C:5 16.69 -12.82 C:4 15.44 -13.55 C:9 17.90 -10.76 C:10 16.69 -11.47 C:16 21.46 -10.32 C:8 19.10 -11.47 23 1 -2 2 22 1 3 22 1 24 4 -1 5 19 2 6 10 1 7 19 1 8 22 1 25 9 -2 25 10 -1 11 14 1 11 19 1 12 15 1 12 20 1 13 16 1 13 21 1 24 14 -2 15 23 1 16 26 1 20 17 -2 26 17 -2 18 25 1 18 26 1 20 25 1 21 22 -1 21 24 1 23 24 1 23 26 1', '26 28 H 17.90 -11.71 C 15.44 -14.95 C 14.27 -12.82 C 16.69 -10.04 O 13.05 -9.38 O 21.58 -7.93 O 11.85 -11.47 O 14.27 -14.28 O 22.61 -11.08 C 22.22 -9.16 C 14.27 -11.47 C 19.10 -8.61 C 17.90 -13.55 C 15.44 -10.76 C 17.90 -9.33 C 19.10 -12.82 C 20.30 -10.76 C 20.66 -11.71 C 13.05 -10.76 C 20.30 -9.33 C 16.69 -12.82 C 15.44 -13.55 C 17.90 -10.76 C 16.69 -11.47 C 21.46 -10.32 C 19.10 -11.47 23 1 -2 2 22 1 3 22 1 24 4 -1 5 19 2 6 10 1 7 19 1 8 22 1 25 9 -2 25 10 -1 11 14 1 11 19 1 12 15 1 12 20 1 13 16 1 13 21 1 24 14 -2 15 23 1 16 26 1 20 17 -2 26 17 -2 18 25 1 18 26 1 20 25 1 21 22 -1 21 24 1 23 24 1 23 26 1', '26 28 H 17.90 -11.71 C:34 15.44 -14.95 C:28 14.27 -12.82 C:20 16.69 -10.04 O 13.05 -9.38 O 21.58 -7.93 O 11.85 -11.47 O 14.27 -14.28 O 22.61 -11.08 C:66 22.22 -9.16 C:29 14.27 -11.47 C:28 19.10 -8.61 C:25 17.90 -13.55 C:34 15.44 -10.76 C:20 17.90 -9.33 C:42 19.10 -12.82 C:49 20.30 -10.76 C:45 20.66 -11.71 C:176 13.05 -10.76 C:45 20.30 -9.33 C:53 16.69 -12.82 C:76 15.44 -13.55 C:49 17.90 -10.76 C:42 16.69 -11.47 C:84 21.46 -10.32 C:44 19.10 -11.47 23 1 -2 2 22 1 3 22 1 24 4 -1 5 19 2 6 10 1 7 19 1 8 22 1 25 9 -2 25 10 -1 11 14 1 11 19 1 12 15 1 12 20 1 13 16 1 13 21 1 24 14 -2 15 23 1 16 26 1 20 17 -2 26 17 -2 18 25 1 18 26 1 20 25 1 21 22 -1 21 24 1 23 24 1 23 26 1', 'C20H34O5', 354.219, 'C', 'hca06_64_10', 3974, '', '', '1', 47, NULL, NULL),
(15823, '(5b,16a)-4,16,17-Trihydroxy-3,4-seco-phyllocladan-3-oic Acid', '(1R,2S,4aS,6R,7S,9aS)-Decahydro-6-hydroxy-6-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-1-methyl-4a,7-methano-4aH-benzocycloheptene-1-propanoic Acid', 'Terpenoids', 'Diterpenoids', 'Phyllocladanes', '[H][C@:9]12[CH2:11][CH2:12][C@H:13]3[CH2:14][C@@:8]1([CH2:7][CH2:6][C@H:5]([C:4]([CH3:18])([CH3:19])O)[C@:10]2([CH3:20])[CH2:1][CH2:2][C:3](=O)O)[CH2:15][C@:16]3(O)[CH2:17]O', '[H][C@]12CC[C@H]3C[C@@]1(CC[C@H](C(C)(C)O)[C@]2(C)CCC(=O)O)C[C@]3(O)CO', '[H][C@:57]12[CH2:21][CH2:28][C@H:45]3[CH2:49][C@@:44]1([CH2:41][CH2:25][C@H:55]([C:86]([CH3:27])([CH3:32])O)[C@:41]2([CH3:17])[CH2:39][CH2:33][C:175](=O)O)[CH2:45][C@:84]3(O)[CH2:66]O', '26 28 H 17.90 -11.71 C:18 14.27 -12.82 C:19 15.44 -14.95 C:20 16.69 -10.04 O 13.05 -9.38 O 21.58 -7.93 O 11.85 -11.47 O 14.27 -14.28 O 22.61 -11.08 C:17 22.22 -9.16 C:2 14.27 -11.47 C:12 19.10 -8.61 C:6 17.90 -13.55 C:1 15.44 -10.76 C:11 17.90 -9.33 C:7 19.10 -12.82 C:14 20.30 -10.76 C:15 20.66 -11.71 C:3 13.05 -10.76 C:13 20.30 -9.33 C:5 16.69 -12.82 C:4 15.44 -13.55 C:9 17.90 -10.76 C:10 16.69 -11.47 C:16 21.46 -10.32 C:8 19.10 -11.47 23 1 -2 2 22 1 3 22 1 24 4 -1 5 19 2 6 10 1 7 19 1 8 22 1 25 9 -2 25 10 -1 11 14 1 11 19 1 12 15 1 12 20 1 13 16 1 13 21 1 24 14 -2 15 23 1 16 26 1 20 17 -2 26 17 -2 18 25 1 18 26 1 20 25 1 21 22 -2 21 24 1 23 24 1 23 26 1', '26 28 H 17.90 -11.71 C 14.27 -12.82 C 15.44 -14.95 C 16.69 -10.04 O 13.05 -9.38 O 21.58 -7.93 O 11.85 -11.47 O 14.27 -14.28 O 22.61 -11.08 C 22.22 -9.16 C 14.27 -11.47 C 19.10 -8.61 C 17.90 -13.55 C 15.44 -10.76 C 17.90 -9.33 C 19.10 -12.82 C 20.30 -10.76 C 20.66 -11.71 C 13.05 -10.76 C 20.30 -9.33 C 16.69 -12.82 C 15.44 -13.55 C 17.90 -10.76 C 16.69 -11.47 C 21.46 -10.32 C 19.10 -11.47 23 1 -2 2 22 1 3 22 1 24 4 -1 5 19 2 6 10 1 7 19 1 8 22 1 25 9 -2 25 10 -1 11 14 1 11 19 1 12 15 1 12 20 1 13 16 1 13 21 1 24 14 -2 15 23 1 16 26 1 20 17 -2 26 17 -2 18 25 1 18 26 1 20 25 1 21 22 -2 21 24 1 23 24 1 23 26 1', '26 28 H 17.90 -11.71 C:27 14.27 -12.82 C:32 15.44 -14.95 C:17 16.69 -10.04 O 13.05 -9.38 O 21.58 -7.93 O 11.85 -11.47 O 14.27 -14.28 O 22.61 -11.08 C:66 22.22 -9.16 C:33 14.27 -11.47 C:28 19.10 -8.61 C:25 17.90 -13.55 C:39 15.44 -10.76 C:21 17.90 -9.33 C:41 19.10 -12.82 C:49 20.30 -10.76 C:45 20.66 -11.71 C:175 13.05 -10.76 C:45 20.30 -9.33 C:55 16.69 -12.82 C:86 15.44 -13.55 C:57 17.90 -10.76 C:41 16.69 -11.47 C:84 21.46 -10.32 C:44 19.10 -11.47 23 1 -2 2 22 1 3 22 1 24 4 -1 5 19 2 6 10 1 7 19 1 8 22 1 25 9 -2 25 10 -1 11 14 1 11 19 1 12 15 1 12 20 1 13 16 1 13 21 1 24 14 -2 15 23 1 16 26 1 20 17 -2 26 17 -2 18 25 1 18 26 1 20 25 1 21 22 -2 21 24 1 23 24 1 23 26 1', 'C20H34O5', 354.219, 'C', 'hca06_64_11', 3974, '', '', '1', 47, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(15841, '', 'Ent-16-Kaurene-3b,15b,18-triol', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][CH2:7][C@@:8]14[CH2:14][C@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][C@@H:3](O)[C@:4]3([CH3:19])[CH2:18]O)[C:16](=[CH2:17])[C@@H:15]4O', '[H][C@]23CC[C@@]14C[C@H](CC[C@@]1([H])[C@]2(C)CC[C@@H](O)[C@]3(C)CO)C(=C)[C@@H]4O', '[H][C@:49]23[CH2:19][CH2:35][C@@:47]14[CH2:36][C@H:42]([CH2:33][CH2:18][C@@:54]1([H])[C@:39]2([CH3:18])[CH2:38][CH2:26][C@@H:75](O)[C@:42]3([CH3:12])[CH2:70]O)[C:159](=[CH2:108])[C@@H:83]4O', '25 28 H 15.97 -12.99 H 17.19 -10.85 C:17 22.16 -9.17 C:19 13.71 -13.66 C:20 15.97 -9.17 O 15.28 -15.09 O 12.29 -12.66 O 20.56 -12.16 C:18 15.69 -13.75 C:2 13.51 -10.57 C:12 18.41 -7.75 C:11 17.19 -8.46 C:6 17.19 -12.71 C:1 14.72 -9.86 C:7 18.41 -11.98 C:14 19.62 -9.86 C:16 20.78 -9.45 C:3 13.51 -11.98 C:13 19.62 -8.46 C:15 19.98 -10.85 C:5 15.97 -11.98 C:9 17.19 -9.86 C:4 14.72 -12.71 C:10 15.97 -10.57 C:8 18.41 -10.57 21 1 -1 22 2 -1 3 17 2 23 4 -2 24 5 -2 6 9 1 18 7 -2 20 8 -2 23 9 -1 10 14 1 10 18 1 11 12 1 11 19 1 12 22 1 13 15 1 13 21 1 14 24 1 15 25 1 19 16 -2 25 16 -2 17 19 1 17 20 1 18 23 1 20 25 1 21 23 1 21 24 1 22 24 1 22 25 1', '25 28 H 15.97 -12.99 H 17.19 -10.85 C 22.16 -9.17 C 13.71 -13.66 C 15.97 -9.17 O 15.28 -15.09 O 12.29 -12.66 O 20.56 -12.16 C 15.69 -13.75 C 13.51 -10.57 C 18.41 -7.75 C 17.19 -8.46 C 17.19 -12.71 C 14.72 -9.86 C 18.41 -11.98 C 19.62 -9.86 C 20.78 -9.45 C 13.51 -11.98 C 19.62 -8.46 C 19.98 -10.85 C 15.97 -11.98 C 17.19 -9.86 C 14.72 -12.71 C 15.97 -10.57 C 18.41 -10.57 21 1 -1 22 2 -1 3 17 2 23 4 -2 24 5 -2 6 9 1 18 7 -2 20 8 -2 23 9 -1 10 14 1 10 18 1 11 12 1 11 19 1 12 22 1 13 15 1 13 21 1 14 24 1 15 25 1 19 16 -2 25 16 -2 17 19 1 17 20 1 18 23 1 20 25 1 21 23 1 21 24 1 22 24 1 22 25 1', '25 28 H 15.97 -12.99 H 17.19 -10.85 C:108 22.16 -9.17 C:12 13.71 -13.66 C:18 15.97 -9.17 O 15.28 -15.09 O 12.29 -12.66 O 20.56 -12.16 C:70 15.69 -13.75 C:26 13.51 -10.57 C:33 18.41 -7.75 C:18 17.19 -8.46 C:19 17.19 -12.71 C:38 14.72 -9.86 C:35 18.41 -11.98 C:36 19.62 -9.86 C:159 20.78 -9.45 C:75 13.51 -11.98 C:42 19.62 -8.46 C:83 19.98 -10.85 C:49 15.97 -11.98 C:54 17.19 -9.86 C:42 14.72 -12.71 C:39 15.97 -10.57 C:47 18.41 -10.57 21 1 -1 22 2 -1 3 17 2 23 4 -2 24 5 -2 6 9 1 18 7 -2 20 8 -2 23 9 -1 10 14 1 10 18 1 11 12 1 11 19 1 12 22 1 13 15 1 13 21 1 14 24 1 15 25 1 19 16 -2 25 16 -2 17 19 1 17 20 1 18 23 1 20 25 1 21 23 1 21 24 1 22 24 1 22 25 1', 'C20H32O3', 320.228, 'C', 'ph67_2630_1', 3980, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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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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(15870, 'Trimethylsqualene', '', 'Terpenoids', 'Triterpenoids', 'Squalenes', '[CH2:24]=[C:23]([CH3:30])[CH:22]([CH3:22001])[CH2:21][CH2:20][C:19]([CH3:29])=[CH:18][CH2:17][CH2:16][C:15]([CH3:28])=[CH:14][CH2:13][CH2:12][CH:11]=[C:10]([CH3:27])[CH2:9][CH2:8][CH:7]([CH3:7001])[C:6](=[CH2:26])[CH2:5][CH2:4][CH:3]([CH3:3001])[C:2](=[CH2:1])[CH3:25]', 'C=C(C)C(C)CCC(C)=CCCC(C)=CCCC=C(C)CCC(C)C(=C)CCC(C)C(=C)C', '[CH2:110]=[C:150]([CH3:19])[CH:41]([CH3:20])[CH2:33][CH2:38][C:135]([CH3:16])=[CH:124][CH2:27][CH2:40][C:135]([CH3:16])=[CH:124][CH2:28][CH2:28][CH:124]=[C:136]([CH3:16])[CH2:38][CH2:34][CH:40]([CH3:20])[C:155](=[CH2:107])[CH2:32][CH2:34][CH:41]([CH3:20])[C:150](=[CH2:110])[CH3:19]', '33 32 C:24 31.21 -11.09 C:1 3.33 -11.79 C:26 9.38 -9.69 C:30 29.99 -13.19 C:25 4.54 -9.69 C:28 20.30 -13.19 C:27 14.23 -9.69 C:29 25.14 -13.19 C:22001 28.78 -9.69 C:3001 5.75 -13.19 C:7001 10.58 -13.19 C:14 19.08 -11.09 C:11 15.44 -11.79 C:18 23.93 -11.09 C:13 17.87 -11.79 C:12 16.66 -11.09 C:17 22.73 -11.79 C:16 21.52 -11.09 C:20 26.36 -11.09 C:9 13.02 -11.79 C:5 8.17 -11.79 C:21 27.57 -11.79 C:4 6.96 -11.09 C:8 11.81 -11.09 C:23 29.99 -11.79 C:2 4.54 -11.09 C:15 20.30 -11.79 C:10 14.23 -11.09 C:19 25.14 -11.79 C:6 9.38 -11.09 C:22 28.78 -11.09 C:3 5.75 -11.79 C:7 10.58 -11.79 1 25 2 2 26 2 3 30 2 4 25 1 5 26 1 6 27 1 7 28 1 8 29 1 9 31 1 10 32 1 11 33 1 12 15 1 12 27 2 13 16 1 13 28 2 14 17 1 14 29 2 15 16 1 17 18 1 18 27 1 19 22 1 19 29 1 20 24 1 20 28 1 21 23 1 21 30 1 22 31 1 23 32 1 24 33 1 25 31 1 26 32 1 30 33 1', '33 32 C 31.21 -11.09 C 3.33 -11.79 C 9.38 -9.69 C 29.99 -13.19 C 4.54 -9.69 C 20.30 -13.19 C 14.23 -9.69 C 25.14 -13.19 C 28.78 -9.69 C 5.75 -13.19 C 10.58 -13.19 C 19.08 -11.09 C 15.44 -11.79 C 23.93 -11.09 C 17.87 -11.79 C 16.66 -11.09 C 22.73 -11.79 C 21.52 -11.09 C 26.36 -11.09 C 13.02 -11.79 C 8.17 -11.79 C 27.57 -11.79 C 6.96 -11.09 C 11.81 -11.09 C 29.99 -11.79 C 4.54 -11.09 C 20.30 -11.79 C 14.23 -11.09 C 25.14 -11.79 C 9.38 -11.09 C 28.78 -11.09 C 5.75 -11.79 C 10.58 -11.79 1 25 2 2 26 2 3 30 2 4 25 1 5 26 1 6 27 1 7 28 1 8 29 1 9 31 1 10 32 1 11 33 1 12 15 1 12 27 2 13 16 1 13 28 2 14 17 1 14 29 2 15 16 1 17 18 1 18 27 1 19 22 1 19 29 1 20 24 1 20 28 1 21 23 1 21 30 1 22 31 1 23 32 1 24 33 1 25 31 1 26 32 1 30 33 1', '33 32 C:110 31.21 -11.09 C:110 3.33 -11.79 C:107 9.38 -9.69 C:19 29.99 -13.19 C:19 4.54 -9.69 C:16 20.30 -13.19 C:16 14.23 -9.69 C:16 25.14 -13.19 C:20 28.78 -9.69 C:20 5.75 -13.19 C:20 10.58 -13.19 C:124 19.08 -11.09 C:124 15.44 -11.79 C:124 23.93 -11.09 C:28 17.87 -11.79 C:28 16.66 -11.09 C:27 22.73 -11.79 C:40 21.52 -11.09 C:38 26.36 -11.09 C:38 13.02 -11.79 C:32 8.17 -11.79 C:33 27.57 -11.79 C:34 6.96 -11.09 C:34 11.81 -11.09 C:150 29.99 -11.79 C:150 4.54 -11.09 C:135 20.30 -11.79 C:136 14.23 -11.09 C:135 25.14 -11.79 C:155 9.38 -11.09 C:41 28.78 -11.09 C:41 5.75 -11.79 C:40 10.58 -11.79 1 25 2 2 26 2 3 30 2 4 25 1 5 26 1 6 27 1 7 28 1 8 29 1 9 31 1 10 32 1 11 33 1 12 15 1 12 27 2 13 16 1 13 28 2 14 17 1 14 29 2 15 16 1 17 18 1 18 27 1 19 22 1 19 29 1 20 24 1 20 28 1 21 23 1 21 30 1 22 31 1 23 32 1 24 33 1 25 31 1 26 32 1 30 33 1', 'C33H56', 452.353, 'C', 'ph65_3159_2', 3985, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(15871, 'Dimethylsqualene', '', 'Terpenoids', 'Triterpenoids', 'Squalenes', '[CH2:24]=[C:23]([CH3:30])[CH:22]([CH3:22001])[CH2:21][CH2:20][C:19]([CH3:29])=[CH:18][CH2:17][CH2:16][C:15]([CH3:28])=[CH:14][CH2:13][CH2:12][CH:11]=[C:10]([CH3:27])[CH2:9][CH2:8][CH:7]=[C:6]([CH3:26])[CH2:5][CH2:4][CH:3]([CH3:3001])[C:2](=[CH2:1])[CH3:25]', 'C=C(C)C(C)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(C)C(=C)C', '[CH2:110]=[C:150]([CH3:19])[CH:41]([CH3:20])[CH2:33][CH2:38][C:135]([CH3:16])=[CH:124][CH2:27][CH2:40][C:135]([CH3:16])=[CH:124][CH2:28][CH2:28][CH:124]=[C:135]([CH3:16])[CH2:40][CH2:27][CH:124]=[C:135]([CH3:16])[CH2:38][CH2:33][CH:41]([CH3:20])[C:150](=[CH2:110])[CH3:19]', '32 31 C:24 31.21 -11.09 C:1 3.33 -11.79 C:30 29.99 -13.19 C:25 4.54 -9.69 C:28 20.30 -13.19 C:27 14.23 -9.69 C:29 25.14 -13.19 C:26 9.38 -9.69 C:22001 28.78 -9.69 C:3001 5.75 -13.19 C:14 19.08 -11.09 C:11 15.44 -11.79 C:18 23.93 -11.09 C:7 10.58 -11.79 C:13 17.87 -11.79 C:12 16.66 -11.09 C:17 22.73 -11.79 C:8 11.81 -11.09 C:16 21.52 -11.09 C:9 13.02 -11.79 C:20 26.36 -11.09 C:5 8.17 -11.79 C:21 27.57 -11.79 C:4 6.96 -11.09 C:23 29.99 -11.79 C:2 4.54 -11.09 C:15 20.30 -11.79 C:10 14.23 -11.09 C:19 25.14 -11.79 C:6 9.38 -11.09 C:22 28.78 -11.09 C:3 5.75 -11.79 1 25 2 2 26 2 3 25 1 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 9 31 1 10 32 1 11 15 1 11 27 2 12 16 1 12 28 2 13 17 1 13 29 2 14 18 1 14 30 2 15 16 1 17 19 1 18 20 1 19 27 1 20 28 1 21 23 1 21 29 1 22 24 1 22 30 1 23 31 1 24 32 1 25 31 1 26 32 1', '32 31 C 31.21 -11.09 C 3.33 -11.79 C 29.99 -13.19 C 4.54 -9.69 C 20.30 -13.19 C 14.23 -9.69 C 25.14 -13.19 C 9.38 -9.69 C 28.78 -9.69 C 5.75 -13.19 C 19.08 -11.09 C 15.44 -11.79 C 23.93 -11.09 C 10.58 -11.79 C 17.87 -11.79 C 16.66 -11.09 C 22.73 -11.79 C 11.81 -11.09 C 21.52 -11.09 C 13.02 -11.79 C 26.36 -11.09 C 8.17 -11.79 C 27.57 -11.79 C 6.96 -11.09 C 29.99 -11.79 C 4.54 -11.09 C 20.30 -11.79 C 14.23 -11.09 C 25.14 -11.79 C 9.38 -11.09 C 28.78 -11.09 C 5.75 -11.79 1 25 2 2 26 2 3 25 1 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 9 31 1 10 32 1 11 15 1 11 27 2 12 16 1 12 28 2 13 17 1 13 29 2 14 18 1 14 30 2 15 16 1 17 19 1 18 20 1 19 27 1 20 28 1 21 23 1 21 29 1 22 24 1 22 30 1 23 31 1 24 32 1 25 31 1 26 32 1', '32 31 C:110 31.21 -11.09 C:110 3.33 -11.79 C:19 29.99 -13.19 C:19 4.54 -9.69 C:16 20.30 -13.19 C:16 14.23 -9.69 C:16 25.14 -13.19 C:16 9.38 -9.69 C:20 28.78 -9.69 C:20 5.75 -13.19 C:124 19.08 -11.09 C:124 15.44 -11.79 C:124 23.93 -11.09 C:124 10.58 -11.79 C:28 17.87 -11.79 C:28 16.66 -11.09 C:27 22.73 -11.79 C:27 11.81 -11.09 C:40 21.52 -11.09 C:40 13.02 -11.79 C:38 26.36 -11.09 C:38 8.17 -11.79 C:33 27.57 -11.79 C:33 6.96 -11.09 C:150 29.99 -11.79 C:150 4.54 -11.09 C:135 20.30 -11.79 C:135 14.23 -11.09 C:135 25.14 -11.79 C:135 9.38 -11.09 C:41 28.78 -11.09 C:41 5.75 -11.79 1 25 2 2 26 2 3 25 1 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 9 31 1 10 32 1 11 15 1 11 27 2 12 16 1 12 28 2 13 17 1 13 29 2 14 18 1 14 30 2 15 16 1 17 19 1 18 20 1 19 27 1 20 28 1 21 23 1 21 29 1 22 24 1 22 30 1 23 31 1 24 32 1 25 31 1 26 32 1', 'C32H54', 438.342, 'C', 'ph65_3159_3', 3985, '', '', '1', 47, NULL, NULL),
(15872, 'Methylsqualene', '', 'Terpenoids', 'Triterpenoids', 'Squalenes', '[CH2:1]=[C:2]([CH3:25])[CH:3]([CH3:3001])[CH2:4][CH2:5][C:6]([CH3:26])=[CH:7][CH2:8][CH2:9][C:10]([CH3:27])=[CH:11][CH2:12][CH2:13][CH:14]=[C:15]([CH3:28])[CH2:16][CH2:17][CH:18]=[C:19]([CH3:29])[CH2:20][CH2:21][CH:22]=[C:23]([CH3:24])[CH3:30]', 'C=C(C)C(C)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C', '[CH2:110]=[C:150]([CH3:19])[CH:41]([CH3:20])[CH2:33][CH2:38][C:135]([CH3:16])=[CH:125][CH2:27][CH2:40][C:135]([CH3:16])=[CH:124][CH2:28][CH2:28][CH:124]=[C:135]([CH3:16])[CH2:40][CH2:27][CH:124]=[C:135]([CH3:16])[CH2:40][CH2:27][CH:125]=[C:131]([CH3:18])[CH3:26]', '31 30 C:1 3.33 -11.79 C:24 29.99 -13.19 C:30 31.21 -11.09 C:25 4.54 -9.69 C:28 20.30 -13.19 C:27 14.23 -9.69 C:29 25.14 -13.19 C:26 9.38 -9.69 C:3001 5.75 -13.19 C:22 28.78 -11.09 C:14 19.08 -11.09 C:11 15.44 -11.79 C:18 23.93 -11.09 C:7 10.58 -11.79 C:13 17.87 -11.79 C:12 16.66 -11.09 C:21 27.57 -11.79 C:17 22.73 -11.79 C:8 11.81 -11.09 C:20 26.36 -11.09 C:16 21.52 -11.09 C:9 13.02 -11.79 C:5 8.17 -11.79 C:4 6.96 -11.09 C:23 29.99 -11.79 C:2 4.54 -11.09 C:15 20.30 -11.79 C:10 14.23 -11.09 C:19 25.14 -11.79 C:6 9.38 -11.09 C:3 5.75 -11.79 1 26 2 2 25 1 3 25 1 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 9 31 1 10 17 1 10 25 2 11 15 1 11 27 2 12 16 1 12 28 2 13 18 1 13 29 2 14 19 1 14 30 2 15 16 1 17 20 1 18 21 1 19 22 1 20 29 1 21 27 1 22 28 1 23 24 1 23 30 1 24 31 1 26 31 1', '31 30 C 3.33 -11.79 C 29.99 -13.19 C 31.21 -11.09 C 4.54 -9.69 C 20.30 -13.19 C 14.23 -9.69 C 25.14 -13.19 C 9.38 -9.69 C 5.75 -13.19 C 28.78 -11.09 C 19.08 -11.09 C 15.44 -11.79 C 23.93 -11.09 C 10.58 -11.79 C 17.87 -11.79 C 16.66 -11.09 C 27.57 -11.79 C 22.73 -11.79 C 11.81 -11.09 C 26.36 -11.09 C 21.52 -11.09 C 13.02 -11.79 C 8.17 -11.79 C 6.96 -11.09 C 29.99 -11.79 C 4.54 -11.09 C 20.30 -11.79 C 14.23 -11.09 C 25.14 -11.79 C 9.38 -11.09 C 5.75 -11.79 1 26 2 2 25 1 3 25 1 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 9 31 1 10 17 1 10 25 2 11 15 1 11 27 2 12 16 1 12 28 2 13 18 1 13 29 2 14 19 1 14 30 2 15 16 1 17 20 1 18 21 1 19 22 1 20 29 1 21 27 1 22 28 1 23 24 1 23 30 1 24 31 1 26 31 1', '31 30 C:110 3.33 -11.79 C:18 29.99 -13.19 C:26 31.21 -11.09 C:19 4.54 -9.69 C:16 20.30 -13.19 C:16 14.23 -9.69 C:16 25.14 -13.19 C:16 9.38 -9.69 C:20 5.75 -13.19 C:125 28.78 -11.09 C:124 19.08 -11.09 C:124 15.44 -11.79 C:124 23.93 -11.09 C:125 10.58 -11.79 C:28 17.87 -11.79 C:28 16.66 -11.09 C:27 27.57 -11.79 C:27 22.73 -11.79 C:27 11.81 -11.09 C:40 26.36 -11.09 C:40 21.52 -11.09 C:40 13.02 -11.79 C:38 8.17 -11.79 C:33 6.96 -11.09 C:131 29.99 -11.79 C:150 4.54 -11.09 C:135 20.30 -11.79 C:135 14.23 -11.09 C:135 25.14 -11.79 C:135 9.38 -11.09 C:41 5.75 -11.79 1 26 2 2 25 1 3 25 1 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 9 31 1 10 17 1 10 25 2 11 15 1 11 27 2 12 16 1 12 28 2 13 18 1 13 29 2 14 19 1 14 30 2 15 16 1 17 20 1 18 21 1 19 22 1 20 29 1 21 27 1 22 28 1 23 24 1 23 30 1 24 31 1 26 31 1', 'C31H52', 424.332, 'C', 'ph65_3159_4', 3985, '', '', '1', 47, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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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
(15895, 'Tabularisin J', '', 'Terpenoids', 'Triterpenoids', 'Limonoids', '[H][C@:5]1([C@@H:6](O)[C:7](=O)O[CH3:7001])[C@:4]9([CH3:28])[CH2:29][C@@:1]8(O)[C@:10]1([CH3:19])[C@@:9]26O[C:9001]7([CH3:9002])O[C@@H:11]2[C@H:12](O[C:12001]([CH3:12002])=O)[C@:13]34[CH2:18][C@:14]3([C@@H:15](O[C:15001]([CH3:15002])=O)[C:16](=O)O[C@H:17]4[c:20]5[cH:22][cH:23]o[cH:21]5)[C@@:8]6(O7)[C@H:30](O[C:30001](=O)[CH:30002]([CH3:30003])[CH3:30201])[C@@:2]8(O)[C@H:3]9O[C:3001]([CH3:3002])=O', '[H][C@]1([C@@H](O)C(=O)OC)[C@]9(C)C[C@@]8(O)[C@]1(C)[C@@]26OC7(C)O[C@@H]2[C@H](OC(C)=O)[C@]34C[C@]3([C@@H](OC(C)=O)C(=O)O[C@H]4c5ccoc5)[C@@]6(O7)[C@H](OC(=O)C(C)C)[C@@]8(O)[C@H]9OC(C)=O', '[H][C@:44]1([C@@H:71](O)[C:174](=O)O[CH3:53])[C@:44]9([CH3:15])[CH2:40][C@@:83]8(O)[C@:45]1([CH3:16])[C@@:91]26O[C:119]7([CH3:16])O[C@@H:74]2[C@H:66](O[C:171]([CH3:20])=O)[C@:31]34[CH2:18][C@:31]3([C@@H:69](O[C:172]([CH3:21])=O)[C:167](=O)O[C@H:71]4[c:122]5[cH:109][cH:143]o[cH:142]5)[C@@:78]6(O7)[C@H:70](O[C:173](=O)[CH:34]([CH3:19])[CH3:19])[C@@:76]8(O)[C@H:86]9O[C:169]([CH3:21])=O', '59 67 H 14.94 -11.20 C:7001 10.28 -12.12 C:15002 24.24 -12.20 C:12002 18.38 -5.03 C:3002 14.94 -17.78 C:30003 22.00 -16.59 C:30201 23.21 -14.49 C:9002 14.94 -8.47 C:28 13.81 -14.20 C:19 16.06 -10.17 O 23.10 -14.07 O 17.20 -7.06 O 13.73 -15.70 O 19.54 -15.15 O 12.65 -13.53 O 24.01 -11.04 O 13.81 -10.06 O 18.55 -11.87 O 18.38 -14.43 C:23 22.48 -5.25 C:22 22.82 -6.40 C:21 20.84 -6.40 C:29 16.36 -13.49 C:18 21.82 -9.73 O 11.46 -11.45 O 21.93 -12.39 O 19.59 -7.04 O 22.91 -9.09 O 16.16 -15.69 O 20.77 -13.13 O 17.27 -8.17 O 17.20 -9.87 O 19.59 -9.76 O 21.23 -5.25 C:15001 23.10 -13.05 C:12001 18.38 -6.37 C:3001 14.94 -16.39 C:30001 20.77 -14.49 C:7 12.65 -12.12 C:16 22.91 -10.39 C:20 21.93 -7.15 C:30002 22.00 -15.19 C:6 13.81 -11.45 C:15 21.93 -11.04 C:17 21.93 -8.47 C:12 19.59 -8.41 C:11 18.39 -9.09 C:3 16.16 -14.30 C:30 19.59 -12.43 C:9001 16.25 -8.93 C:4 14.94 -13.53 C:5 14.94 -12.18 C:1 17.27 -12.43 C:10 17.27 -11.10 C:2 18.38 -13.07 C:13 20.77 -9.09 C:14 20.77 -10.39 C:9 18.38 -10.39 C:8 19.59 -11.10 52 1 -1 2 25 1 3 35 1 4 36 1 5 37 1 6 42 1 7 42 1 8 50 1 51 9 -1 54 10 -2 11 35 2 12 36 2 13 37 2 14 38 2 15 39 2 16 40 2 43 17 -2 53 18 -2 55 19 -2 20 21 2 20 34 1 21 41 1 22 34 1 22 41 2 23 51 1 23 53 1 56 24 -2 57 24 -2 25 39 1 26 35 1 44 26 -2 27 36 1 46 27 -2 28 40 1 28 45 1 29 37 1 48 29 -1 30 38 1 49 30 -2 47 31 -2 31 50 1 32 50 1 58 32 -2 33 50 1 59 33 -2 38 42 1 39 43 1 40 44 1 45 41 -2 43 52 1 44 57 1 45 56 1 46 47 1 46 56 1 47 58 1 48 51 1 48 55 1 49 55 1 49 59 1 51 52 1 52 54 1 53 54 1 53 55 1 54 58 1 56 57 1 57 59 1 58 59 1', '59 67 H 14.94 -11.20 C 10.28 -12.12 C 24.24 -12.20 C 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-12.12 C:167 22.91 -10.39 C:122 21.93 -7.15 C:34 22.00 -15.19 C:71 13.81 -11.45 C:69 21.93 -11.04 C:71 21.93 -8.47 C:66 19.59 -8.41 C:74 18.39 -9.09 C:86 16.16 -14.30 C:70 19.59 -12.43 C:119 16.25 -8.93 C:44 14.94 -13.53 C:44 14.94 -12.18 C:83 17.27 -12.43 C:45 17.27 -11.10 C:76 18.38 -13.07 C:31 20.77 -9.09 C:31 20.77 -10.39 C:91 18.38 -10.39 C:78 19.59 -11.10 52 1 -1 2 25 1 3 35 1 4 36 1 5 37 1 6 42 1 7 42 1 8 50 1 51 9 -1 54 10 -2 11 35 2 12 36 2 13 37 2 14 38 2 15 39 2 16 40 2 43 17 -2 53 18 -2 55 19 -2 20 21 2 20 34 1 21 41 1 22 34 1 22 41 2 23 51 1 23 53 1 56 24 -2 57 24 -2 25 39 1 26 35 1 44 26 -2 27 36 1 46 27 -2 28 40 1 28 45 1 29 37 1 48 29 -1 30 38 1 49 30 -2 47 31 -2 31 50 1 32 50 1 58 32 -2 33 50 1 59 33 -2 38 42 1 39 43 1 40 44 1 45 41 -2 43 52 1 44 57 1 45 56 1 46 47 1 46 56 1 47 58 1 48 51 1 48 55 1 49 55 1 49 59 1 51 52 1 52 54 1 53 54 1 53 55 1 54 58 1 56 57 1 57 59 1 58 59 1', 'C39H46O19', 818.414, 'C', 'hca08_2338_1', 3994, '', '', '1', 1, NULL, NULL),
(15896, 'Tabularisin K', '', 'Terpenoids', 'Triterpenoids', 'Limonoids', '[H][C@:5]1([C@@H:6](O)[C:7](=O)O[CH3:7001])[C@:4]9([CH3:28])[CH2:29][C@@:1]8(O)[C@:10]1([CH3:19])[C@@:9]26O[C:9001]7([CH3:9002])O[C@@H:11]2[C@H:12](O)[C@:13]34[CH2:18][C@:14]3([C@@H:15](O[C:15001]([CH3:15002])=O)[C:16](=O)O[C@H:17]4[c:20]5[cH:22][cH:23]o[cH:21]5)[C@@:8]6(O7)[C@H:30](O[C:30001](=O)[CH:30002]([CH3:30201])[CH3:30003])[C@@:2]8(O)[C@H:3]9O[C:3001]([CH3:3002])=O', '[H][C@]1([C@@H](O)C(=O)OC)[C@]9(C)C[C@@]8(O)[C@]1(C)[C@@]26OC7(C)O[C@@H]2[C@H](O)[C@]34C[C@]3([C@@H](OC(C)=O)C(=O)O[C@H]4c5ccoc5)[C@@]6(O7)[C@H](OC(=O)C(C)C)[C@@]8(O)[C@H]9OC(C)=O', 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21.94 -7.08 C:30002 22.01 -15.06 C:6 13.84 -11.37 C:12 19.60 -8.34 C:15 21.94 -10.96 C:17 21.94 -8.40 C:11 18.39 -9.01 C:3 16.17 -14.21 C:30 19.60 -12.35 C:9001 16.26 -8.85 C:4 14.95 -13.45 C:5 14.95 -12.10 C:1 17.28 -12.35 C:10 17.28 -11.02 C:2 18.39 -12.99 C:13 20.78 -9.01 C:14 20.78 -10.31 C:9 18.39 -10.31 C:8 19.60 -11.02 49 1 -1 2 24 1 3 33 1 4 34 1 5 39 1 6 39 1 7 47 1 48 8 -1 51 9 -2 10 33 2 11 34 2 12 35 2 13 36 2 14 37 2 40 15 -2 41 16 -2 50 17 -2 52 18 -2 19 20 2 19 32 1 20 38 1 21 32 1 21 38 2 22 48 1 22 50 1 53 23 -2 54 23 -2 24 36 1 25 33 1 42 25 -2 26 34 1 45 26 -1 27 37 1 27 43 1 28 35 1 46 28 -2 44 29 -2 29 47 1 30 47 1 55 30 -2 31 47 1 56 31 -2 35 39 1 36 40 1 37 42 1 43 38 -2 40 49 1 41 44 1 41 53 1 42 54 1 43 53 1 44 55 1 45 48 1 45 52 1 46 52 1 46 56 1 48 49 1 49 51 1 50 51 1 50 52 1 51 55 1 53 54 1 54 56 1 55 56 1', '56 64 H 14.95 -11.12 C 10.31 -12.04 C 24.23 -12.10 C 14.95 -17.69 C 23.22 -14.40 C 22.01 -16.50 C 14.95 -8.40 C 13.84 -14.12 C 16.07 -10.09 O 23.11 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14.95 -13.45 C:43 14.95 -12.10 C:83 17.28 -12.35 C:45 17.28 -11.02 C:77 18.39 -12.99 C:34 20.78 -9.01 C:32 20.78 -10.31 C:91 18.39 -10.31 C:78 19.60 -11.02 49 1 -1 2 24 1 3 33 1 4 34 1 5 39 1 6 39 1 7 47 1 48 8 -1 51 9 -2 10 33 2 11 34 2 12 35 2 13 36 2 14 37 2 40 15 -2 41 16 -2 50 17 -2 52 18 -2 19 20 2 19 32 1 20 38 1 21 32 1 21 38 2 22 48 1 22 50 1 53 23 -2 54 23 -2 24 36 1 25 33 1 42 25 -2 26 34 1 45 26 -1 27 37 1 27 43 1 28 35 1 46 28 -2 44 29 -2 29 47 1 30 47 1 55 30 -2 31 47 1 56 31 -2 35 39 1 36 40 1 37 42 1 43 38 -2 40 49 1 41 44 1 41 53 1 42 54 1 43 53 1 44 55 1 45 48 1 45 52 1 46 52 1 46 56 1 48 49 1 49 51 1 50 51 1 50 52 1 51 55 1 53 54 1 54 56 1 55 56 1', 'C37H44O18', 776.393, 'C', 'hca08_2338_2', 3994, '', '', '1', 1, NULL, NULL),
(15897, 'Tabularisin L', '', 'Terpenoids', 'Triterpenoids', 'Limonoids', '[H][C@:5]1([C@@H:6](O[C:6001]([CH3:6002])=O)[C:7](=O)O[CH3:7001])[C@:4]3([CH3:28])[CH2:29][C@@:1]2(O)[C@:10]1([CH3:19])[C@:9]47O[C:8001]5([CH3:8002])O[C@H:30]([C@@:2]2(O[C:2001](=O)[CH:2002]([CH3:2003])[CH3:2201])[C@H:3]3O[C:3001]([CH3:3002])=O)[C@:8]4(O5)[C@@:14]69[CH2:18][C@:13]6([C@@H:12](O)[C@H:11]7O)[C@H:17]([c:20]8[cH:22][cH:23]o[cH:21]8)O[C:16](=O)[C@@H:15]9O[C:15001]([CH3:15002])=O', '[H][C@]1([C@@H](OC(C)=O)C(=O)OC)[C@]3(C)C[C@@]2(O)[C@]1(C)[C@]47OC5(C)O[C@H]([C@@]2(OC(=O)C(C)C)[C@H]3OC(C)=O)[C@]4(O5)[C@@]69C[C@]6([C@@H](O)[C@H]7O)[C@H](c8ccoc8)OC(=O)[C@@H]9OC(C)=O', 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