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
(12259, '', '3b,20,25-Trihydroxylupane', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@@:13]3([H])[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@@:17]2([CH3:28])[CH2:22][CH2:21][C@@H:19]([C:20]([CH3:29])([CH3:30])O)[C@@:18]23[H])[C@@:10]4([CH2:25]O)[CH2:1][CH2:2][C@H:3](O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]1(C)[C@]([H])(CC[C@@]3([H])[C@@]1(C)CC[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@]23[H])[C@@]4(CO)CC[C@H](O)[C@@]5(C)C', '[H][C@@:57]45[CH2:19][CH2:36][C@:43]1([CH3:17])[C@:53]([H])([CH2:25][CH2:29][C@@:39]3([H])[C@@:45]1([CH3:16])[CH2:29][CH2:37][C@@:46]2([CH3:20])[CH2:41][CH2:31][C@@H:51]([C:74]([CH3:25])([CH3:32])O)[C@@:50]23[H])[C@@:43]4([CH2:63]O)[CH2:35][CH2:29][C@H:80](O)[C@@:40]5([CH3:17])[CH3:29]', '37 41 H 14.30 -14.59 H 18.05 -9.00 H 15.55 -12.41 H 19.31 -10.35 C:29 19.10 -5.50 C:30 17.27 -7.17 C:24 12.09 -15.61 C:23 13.88 -15.61 C:28 20.59 -8.59 C:27 18.05 -12.92 C:26 16.80 -10.76 O 13.05 -10.08 O 10.60 -14.38 O 17.72 -5.83 C:25 14.30 -10.76 C:2 11.80 -12.19 C:21 21.04 -7.76 C:22 21.62 -9.06 C:16 20.59 -11.47 C:12 16.80 -9.29 C:6 15.55 -14.38 C:11 15.55 -10.03 C:15 19.31 -12.19 C:7 16.80 -13.66 C:1 13.05 -11.47 C:3 11.80 -13.66 C:19 19.62 -7.92 C:20 18.66 -6.87 C:4 13.05 -14.38 C:17 20.59 -10.03 C:5 14.30 -13.66 C:13 18.05 -10.03 C:9 15.55 -11.47 C:14 18.05 -11.47 C:8 16.80 -12.19 C:18 19.31 -9.29 C:10 14.30 -12.19 31 1 -2 32 2 -1 33 3 -2 36 4 -2 5 28 1 6 28 1 29 7 -1 29 8 -2 30 9 -1 34 10 -2 35 11 -1 12 15 1 26 13 -1 14 28 1 37 15 -1 16 25 1 16 26 1 17 18 1 17 27 1 18 30 1 19 23 1 19 30 1 20 22 1 20 32 1 21 24 1 21 31 1 22 33 1 23 34 1 24 35 1 25 37 1 26 29 1 27 28 -2 27 36 1 29 31 1 30 36 1 31 37 1 32 34 1 32 36 1 33 35 1 33 37 1 34 35 1', '37 41 H 14.30 -14.59 H 18.05 -9.00 H 15.55 -12.41 H 19.31 -10.35 C 19.10 -5.50 C 17.27 -7.17 C 12.09 -15.61 C 13.88 -15.61 C 20.59 -8.59 C 18.05 -12.92 C 16.80 -10.76 O 13.05 -10.08 O 10.60 -14.38 O 17.72 -5.83 C 14.30 -10.76 C 11.80 -12.19 C 21.04 -7.76 C 21.62 -9.06 C 20.59 -11.47 C 16.80 -9.29 C 15.55 -14.38 C 15.55 -10.03 C 19.31 -12.19 C 16.80 -13.66 C 13.05 -11.47 C 11.80 -13.66 C 19.62 -7.92 C 18.66 -6.87 C 13.05 -14.38 C 20.59 -10.03 C 14.30 -13.66 C 18.05 -10.03 C 15.55 -11.47 C 18.05 -11.47 C 16.80 -12.19 C 19.31 -9.29 C 14.30 -12.19 31 1 -2 32 2 -1 33 3 -2 36 4 -2 5 28 1 6 28 1 29 7 -1 29 8 -2 30 9 -1 34 10 -2 35 11 -1 12 15 1 26 13 -1 14 28 1 37 15 -1 16 25 1 16 26 1 17 18 1 17 27 1 18 30 1 19 23 1 19 30 1 20 22 1 20 32 1 21 24 1 21 31 1 22 33 1 23 34 1 24 35 1 25 37 1 26 29 1 27 28 -2 27 36 1 29 31 1 30 36 1 31 37 1 32 34 1 32 36 1 33 35 1 33 37 1 34 35 1', '37 41 H 14.30 -14.59 H 18.05 -9.00 H 15.55 -12.41 H 19.31 -10.35 C:25 19.10 -5.50 C:32 17.27 -7.17 C:17 12.09 -15.61 C:29 13.88 -15.61 C:20 20.59 -8.59 C:16 18.05 -12.92 C:17 16.80 -10.76 O 13.05 -10.08 O 10.60 -14.38 O 17.72 -5.83 C:63 14.30 -10.76 C:29 11.80 -12.19 C:31 21.04 -7.76 C:41 21.62 -9.06 C:37 20.59 -11.47 C:29 16.80 -9.29 C:19 15.55 -14.38 C:25 15.55 -10.03 C:29 19.31 -12.19 C:36 16.80 -13.66 C:35 13.05 -11.47 C:80 11.80 -13.66 C:51 19.62 -7.92 C:74 18.66 -6.87 C:40 13.05 -14.38 C:46 20.59 -10.03 C:57 14.30 -13.66 C:39 18.05 -10.03 C:53 15.55 -11.47 C:45 18.05 -11.47 C:43 16.80 -12.19 C:50 19.31 -9.29 C:43 14.30 -12.19 31 1 -2 32 2 -1 33 3 -2 36 4 -2 5 28 1 6 28 1 29 7 -1 29 8 -2 30 9 -1 34 10 -2 35 11 -1 12 15 1 26 13 -1 14 28 1 37 15 -1 16 25 1 16 26 1 17 18 1 17 27 1 18 30 1 19 23 1 19 30 1 20 22 1 20 32 1 21 24 1 21 31 1 22 33 1 23 34 1 24 35 1 25 37 1 26 29 1 27 28 -2 27 36 1 29 31 1 30 36 1 31 37 1 32 34 1 32 36 1 33 35 1 33 37 1 34 35 1', 'C30H52O3', 460.351, 'M', 'ph48_863_1', 3174, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(12270, '3-(E)-feruloylbetulin', '', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]46[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])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH2:28]O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[CH:3003][c:3004]5[cH:3009][cH:3008][c:3007](O)[c:3006](O[CH3:3601])[cH:3005]5)[C@:4]6([CH3:23])[CH3:24]', '[H][C@@]46CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(CO)CC[C@]23C)[C@@]4(C)CC[C@H](OC(=O)C=Cc5ccc(O)c(OC)c5)[C@]6(C)C', '[H][C@@:55]46[CH2:18][CH2:34][C@:41]3([CH3:17])[C@:50]([H])([CH2:21][CH2:25][C@:37]2([H])[C@@:49]1([H])[C@H:48]([C:151](=[CH2:110])[CH3:19])[CH2:30][CH2:34][C@:48]1([CH2:61]O)[CH2:29][CH2:27][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:167](=O)[CH:115]=[CH:144][c:127]5[cH:123][cH:116][c:148](O)[c:147](O[CH3:56])[cH:109]5)[C@:38]6([CH3:28])[CH3:16]', '49 54 H 18.41 -14.13 H 22.16 -8.55 H 19.68 -11.96 H 23.41 -9.88 C:29 23.20 -5.04 C:3601 6.30 -11.96 C:30 21.38 -6.71 C:23 17.99 -15.12 C:24 16.20 -15.18 C:25 18.41 -10.29 C:27 22.16 -12.46 C:26 20.92 -10.29 O 13.50 -11.84 O 25.90 -11.66 O 6.30 -16.15 C:3002 12.31 -14.04 C:3003 11.09 -13.35 C:3009 9.91 -15.44 C:3008 8.72 -16.15 C:3005 8.72 -13.35 C:28 25.90 -10.29 C:2 15.92 -11.73 C:21 25.15 -7.30 C:1 17.16 -11.00 C:22 25.74 -8.61 C:12 20.92 -8.85 C:6 19.68 -14.04 C:11 19.68 -9.57 C:7 20.92 -13.23 C:15 23.41 -11.73 C:16 24.69 -11.00 O 6.30 -13.35 O 14.72 -14.04 C:20 22.76 -6.41 C:3001 13.50 -13.23 C:3004 9.91 -14.04 C:3007 7.50 -15.44 C:3006 7.50 -14.04 C:3 15.92 -13.23 C:19 23.72 -7.47 C:4 17.16 -14.04 C:5 18.41 -13.23 C:13 22.16 -9.57 C:9 19.68 -11.00 C:18 23.41 -8.85 C:10 18.41 -11.73 C:14 22.16 -11.00 C:8 20.92 -11.73 C:17 24.69 -9.57 42 1 -2 43 2 -1 44 3 -2 45 4 -2 5 34 2 6 32 1 7 34 1 41 8 -2 41 9 -1 46 10 -1 47 11 -2 48 12 -1 13 35 2 14 21 1 15 37 1 16 17 2 16 35 1 17 36 1 18 19 2 18 36 1 19 37 1 20 36 2 20 38 1 49 21 -1 22 24 1 22 39 1 23 25 1 23 40 1 24 46 1 25 49 1 26 28 1 26 43 1 27 29 1 27 42 1 28 44 1 29 48 1 30 31 1 30 47 1 31 49 1 32 38 1 33 35 1 39 33 -1 40 34 -2 37 38 2 39 41 1 40 45 1 41 42 1 42 46 1 43 45 1 43 47 1 44 46 1 44 48 1 45 49 1 47 48 1', '49 54 H 18.41 -14.13 H 22.16 -8.55 H 19.68 -11.96 H 23.41 -9.88 C 23.20 -5.04 C 6.30 -11.96 C 21.38 -6.71 C 17.99 -15.12 C 16.20 -15.18 C 18.41 -10.29 C 22.16 -12.46 C 20.92 -10.29 O 13.50 -11.84 O 25.90 -11.66 O 6.30 -16.15 C 12.31 -14.04 C 11.09 -13.35 C 9.91 -15.44 C 8.72 -16.15 C 8.72 -13.35 C 25.90 -10.29 C 15.92 -11.73 C 25.15 -7.30 C 17.16 -11.00 C 25.74 -8.61 C 20.92 -8.85 C 19.68 -14.04 C 19.68 -9.57 C 20.92 -13.23 C 23.41 -11.73 C 24.69 -11.00 O 6.30 -13.35 O 14.72 -14.04 C 22.76 -6.41 C 13.50 -13.23 C 9.91 -14.04 C 7.50 -15.44 C 7.50 -14.04 C 15.92 -13.23 C 23.72 -7.47 C 17.16 -14.04 C 18.41 -13.23 C 22.16 -9.57 C 19.68 -11.00 C 23.41 -8.85 C 18.41 -11.73 C 22.16 -11.00 C 20.92 -11.73 C 24.69 -9.57 42 1 -2 43 2 -1 44 3 -2 45 4 -2 5 34 2 6 32 1 7 34 1 41 8 -2 41 9 -1 46 10 -1 47 11 -2 48 12 -1 13 35 2 14 21 1 15 37 1 16 17 2 16 35 1 17 36 1 18 19 2 18 36 1 19 37 1 20 36 2 20 38 1 49 21 -1 22 24 1 22 39 1 23 25 1 23 40 1 24 46 1 25 49 1 26 28 1 26 43 1 27 29 1 27 42 1 28 44 1 29 48 1 30 31 1 30 47 1 31 49 1 32 38 1 33 35 1 39 33 -1 40 34 -2 37 38 2 39 41 1 40 45 1 41 42 1 42 46 1 43 45 1 43 47 1 44 46 1 44 48 1 45 49 1 47 48 1', '49 54 H 18.41 -14.13 H 22.16 -8.55 H 19.68 -11.96 H 23.41 -9.88 C:110 23.20 -5.04 C:56 6.30 -11.96 C:19 21.38 -6.71 C:28 17.99 -15.12 C:16 16.20 -15.18 C:16 18.41 -10.29 C:15 22.16 -12.46 C:17 20.92 -10.29 O 13.50 -11.84 O 25.90 -11.66 O 6.30 -16.15 C:115 12.31 -14.04 C:144 11.09 -13.35 C:123 9.91 -15.44 C:116 8.72 -16.15 C:109 8.72 -13.35 C:61 25.90 -10.29 C:24 15.92 -11.73 C:30 25.15 -7.30 C:38 17.16 -11.00 C:34 25.74 -8.61 C:25 20.92 -8.85 C:18 19.68 -14.04 C:21 19.68 -9.57 C:34 20.92 -13.23 C:27 23.41 -11.73 C:29 24.69 -11.00 O 6.30 -13.35 O 14.72 -14.04 C:151 22.76 -6.41 C:167 13.50 -13.23 C:127 9.91 -14.04 C:148 7.50 -15.44 C:147 7.50 -14.04 C:81 15.92 -13.23 C:48 23.72 -7.47 C:38 17.16 -14.04 C:55 18.41 -13.23 C:37 22.16 -9.57 C:50 19.68 -11.00 C:49 23.41 -8.85 C:37 18.41 -11.73 C:43 22.16 -11.00 C:41 20.92 -11.73 C:48 24.69 -9.57 42 1 -2 43 2 -1 44 3 -2 45 4 -2 5 34 2 6 32 1 7 34 1 41 8 -2 41 9 -1 46 10 -1 47 11 -2 48 12 -1 13 35 2 14 21 1 15 37 1 16 17 2 16 35 1 17 36 1 18 19 2 18 36 1 19 37 1 20 36 2 20 38 1 49 21 -1 22 24 1 22 39 1 23 25 1 23 40 1 24 46 1 25 49 1 26 28 1 26 43 1 27 29 1 27 42 1 28 44 1 29 48 1 30 31 1 30 47 1 31 49 1 32 38 1 33 35 1 39 33 -1 40 34 -2 37 38 2 39 41 1 40 45 1 41 42 1 42 46 1 43 45 1 43 47 1 44 46 1 44 48 1 45 49 1 47 48 1', 'C40H58O5', 618.457, 'C', 'ph46_1135_2', 3176, '', '', '1', 1, NULL, NULL),
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(12281, 'Glaucanol A', '', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:24])([CH3:23])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5O', '[H][C@@:57]45[CH2:33][CH2:34][C@:42]3([CH3:17])[C@:49]([H])([CH2:24][CH2:21][C@:50]2([H])[C@@:37]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@@:33]([CH3:22])([CH3:33])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:17])[C@@:44]4([CH3:16])[CH2:41][CH2:19][C@@H:75]5O', '32 36 H 19.31 -7.80 H 13.03 -13.49 H 16.76 -7.80 H 14.27 -11.30 C:24 10.91 -14.54 C:23 12.62 -14.46 C:28 18.04 -9.60 C:25 13.03 -9.67 C:27 16.76 -11.82 C:26 15.53 -9.67 O 21.73 -8.17 C:2 10.54 -11.10 C:20 19.76 -6.64 C:3 10.54 -12.55 C:1 11.78 -10.38 C:16 19.31 -10.38 C:19 18.34 -6.80 C:12 15.53 -8.17 C:11 14.27 -8.94 C:6 14.27 -13.28 C:15 18.04 -11.10 C:7 15.53 -12.55 C:21 20.34 -7.94 C:4 11.78 -13.28 C:17 19.31 -8.94 C:5 13.03 -12.55 C:13 16.76 -8.94 C:9 14.27 -10.38 C:18 18.04 -8.17 C:10 13.03 -11.10 C:14 16.76 -10.38 C:8 15.53 -11.10 25 1 -1 26 2 -2 27 3 -1 28 4 -2 24 5 -1 24 6 -2 29 7 -2 30 8 -1 31 9 -2 32 10 -1 23 11 -2 12 14 1 12 15 1 13 17 1 13 23 1 14 24 1 15 30 1 16 21 1 16 25 1 17 29 1 18 19 1 18 27 1 19 28 1 20 22 1 20 26 1 21 31 1 22 32 1 23 25 1 24 26 1 25 29 1 26 30 1 27 29 1 27 31 1 28 30 1 28 32 1 31 32 1', '32 36 H 19.31 -7.80 H 13.03 -13.49 H 16.76 -7.80 H 14.27 -11.30 C 10.91 -14.54 C 12.62 -14.46 C 18.04 -9.60 C 13.03 -9.67 C 16.76 -11.82 C 15.53 -9.67 O 21.73 -8.17 C 10.54 -11.10 C 19.76 -6.64 C 10.54 -12.55 C 11.78 -10.38 C 19.31 -10.38 C 18.34 -6.80 C 15.53 -8.17 C 14.27 -8.94 C 14.27 -13.28 C 18.04 -11.10 C 15.53 -12.55 C 20.34 -7.94 C 11.78 -13.28 C 19.31 -8.94 C 13.03 -12.55 C 16.76 -8.94 C 14.27 -10.38 C 18.04 -8.17 C 13.03 -11.10 C 16.76 -10.38 C 15.53 -11.10 25 1 -1 26 2 -2 27 3 -1 28 4 -2 24 5 -1 24 6 -2 29 7 -2 30 8 -1 31 9 -2 32 10 -1 23 11 -2 12 14 1 12 15 1 13 17 1 13 23 1 14 24 1 15 30 1 16 21 1 16 25 1 17 29 1 18 19 1 18 27 1 19 28 1 20 22 1 20 26 1 21 31 1 22 32 1 23 25 1 24 26 1 25 29 1 26 30 1 27 29 1 27 31 1 28 30 1 28 32 1 31 32 1', '32 36 H 19.31 -7.80 H 13.03 -13.49 H 16.76 -7.80 H 14.27 -11.30 C:22 10.91 -14.54 C:33 12.62 -14.46 C:16 18.04 -9.60 C:16 13.03 -9.67 C:17 16.76 -11.82 C:17 15.53 -9.67 O 21.73 -8.17 C:19 10.54 -11.10 C:19 19.76 -6.64 C:42 10.54 -12.55 C:40 11.78 -10.38 C:33 19.31 -10.38 C:41 18.34 -6.80 C:24 15.53 -8.17 C:21 14.27 -8.94 C:19 14.27 -13.28 C:34 18.04 -11.10 C:33 15.53 -12.55 C:75 20.34 -7.94 C:33 11.78 -13.28 C:57 19.31 -8.94 C:56 13.03 -12.55 C:49 16.76 -8.94 C:50 14.27 -10.38 C:44 18.04 -8.17 C:37 13.03 -11.10 C:42 16.76 -10.38 C:42 15.53 -11.10 25 1 -1 26 2 -2 27 3 -1 28 4 -2 24 5 -1 24 6 -2 29 7 -2 30 8 -1 31 9 -2 32 10 -1 23 11 -2 12 14 1 12 15 1 13 17 1 13 23 1 14 24 1 15 30 1 16 21 1 16 25 1 17 29 1 18 19 1 18 27 1 19 28 1 20 22 1 20 26 1 21 31 1 22 32 1 23 25 1 24 26 1 25 29 1 26 30 1 27 29 1 27 31 1 28 30 1 28 32 1 31 32 1', 'C27H46O', 386.32, 'C', 'cpb93_268_2', 3180, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(12283, 'Glaucanol B', '', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@H:21]5O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@H]5O', '[H][C@@:56]45[CH2:32][CH2:32][C@:42]3([CH3:17])[C@:49]([H])([CH2:23][CH2:21][C@:51]2([H])[C@@:37]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:17])[C@@:43]4([CH3:15])[CH2:39][CH2:20][C@H:76]5O', '32 36 H 19.32 -7.81 H 13.03 -13.49 H 16.77 -7.81 H 14.27 -11.30 C:23 12.62 -14.46 C:24 10.92 -14.54 C:28 18.05 -9.61 C:25 13.03 -9.68 C:27 16.77 -11.82 C:26 15.54 -9.68 O 21.74 -8.18 C:2 10.55 -11.11 C:20 19.77 -6.65 C:3 10.55 -12.55 C:1 11.78 -10.39 C:16 19.32 -10.39 C:19 18.35 -6.81 C:12 15.54 -8.18 C:11 14.27 -8.95 C:6 14.27 -13.28 C:15 18.05 -11.11 C:7 15.54 -12.55 C:21 20.35 -7.95 C:4 11.78 -13.28 C:17 19.32 -8.95 C:5 13.03 -12.55 C:13 16.77 -8.95 C:9 14.27 -10.39 C:18 18.05 -8.18 C:10 13.03 -11.11 C:14 16.77 -10.39 C:8 15.54 -11.11 25 1 -1 26 2 -2 27 3 -1 28 4 -2 24 5 -2 24 6 -1 29 7 -2 30 8 -1 31 9 -2 32 10 -1 23 11 -1 12 14 1 12 15 1 13 17 1 13 23 1 14 24 1 15 30 1 16 21 1 16 25 1 17 29 1 18 19 1 18 27 1 19 28 1 20 22 1 20 26 1 21 31 1 22 32 1 23 25 1 24 26 1 25 29 1 26 30 1 27 29 1 27 31 1 28 30 1 28 32 1 31 32 1', '32 36 H 19.32 -7.81 H 13.03 -13.49 H 16.77 -7.81 H 14.27 -11.30 C 12.62 -14.46 C 10.92 -14.54 C 18.05 -9.61 C 13.03 -9.68 C 16.77 -11.82 C 15.54 -9.68 O 21.74 -8.18 C 10.55 -11.11 C 19.77 -6.65 C 10.55 -12.55 C 11.78 -10.39 C 19.32 -10.39 C 18.35 -6.81 C 15.54 -8.18 C 14.27 -8.95 C 14.27 -13.28 C 18.05 -11.11 C 15.54 -12.55 C 20.35 -7.95 C 11.78 -13.28 C 19.32 -8.95 C 13.03 -12.55 C 16.77 -8.95 C 14.27 -10.39 C 18.05 -8.18 C 13.03 -11.11 C 16.77 -10.39 C 15.54 -11.11 25 1 -1 26 2 -2 27 3 -1 28 4 -2 24 5 -2 24 6 -1 29 7 -2 30 8 -1 31 9 -2 32 10 -1 23 11 -1 12 14 1 12 15 1 13 17 1 13 23 1 14 24 1 15 30 1 16 21 1 16 25 1 17 29 1 18 19 1 18 27 1 19 28 1 20 22 1 20 26 1 21 31 1 22 32 1 23 25 1 24 26 1 25 29 1 26 30 1 27 29 1 27 31 1 28 30 1 28 32 1 31 32 1', '32 36 H 19.32 -7.81 H 13.03 -13.49 H 16.77 -7.81 H 14.27 -11.30 C:33 12.62 -14.46 C:22 10.92 -14.54 C:15 18.05 -9.61 C:16 13.03 -9.68 C:17 16.77 -11.82 C:17 15.54 -9.68 O 21.74 -8.18 C:19 10.55 -11.11 C:20 19.77 -6.65 C:42 10.55 -12.55 C:40 11.78 -10.39 C:32 19.32 -10.39 C:39 18.35 -6.81 C:23 15.54 -8.18 C:21 14.27 -8.95 C:19 14.27 -13.28 C:32 18.05 -11.11 C:33 15.54 -12.55 C:76 20.35 -7.95 C:33 11.78 -13.28 C:56 19.32 -8.95 C:56 13.03 -12.55 C:49 16.77 -8.95 C:51 14.27 -10.39 C:43 18.05 -8.18 C:37 13.03 -11.11 C:42 16.77 -10.39 C:42 15.54 -11.11 25 1 -1 26 2 -2 27 3 -1 28 4 -2 24 5 -2 24 6 -1 29 7 -2 30 8 -1 31 9 -2 32 10 -1 23 11 -1 12 14 1 12 15 1 13 17 1 13 23 1 14 24 1 15 30 1 16 21 1 16 25 1 17 29 1 18 19 1 18 27 1 19 28 1 20 22 1 20 26 1 21 31 1 22 32 1 23 25 1 24 26 1 25 29 1 26 30 1 27 29 1 27 31 1 28 30 1 28 32 1 31 32 1', 'C27H46O', 386.32, 'C', 'cpb93_268_29', 3180, '', '', '1', 1, NULL, NULL),
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(12298, 'Atractylochromene', '2,8-Dimethyl-6-hydroxy-2-(4-methyl-3-pentenyl)-2H-chromene', 'Terpenoids', 'Meromonoterpenoids', 'Dimethyloctanes', '[CH3:8][C:7]([CH3:9])=[CH:6][CH2:5][CH2:4][C:3]2([CH3:10])[CH:2]=[CH:1][c:101]1[cH:106][c:105](O)[cH:104][c:103]([CH3:103001])[c:102]1O2', 'CC(C)=CCCC2(C)C=Cc1cc(O)cc(C)c1O2', '[CH3:26][C:132]([CH3:18])=[CH:124][CH2:23][CH2:41][C:78]2([CH3:26])[CH:131]=[CH:123][c:121]1[cH:110][c:126](O)[cH:117][c:145]([CH3:16])[c:149]1O2', '19 20 C:8 10.12 -13.24 C:9 11.34 -11.14 C:103001 16.20 -8.34 C:10 16.20 -13.94 O 21.04 -8.34 C:1 18.62 -12.54 C:2 17.41 -13.24 C:6 12.55 -13.24 C:104 18.62 -8.34 C:106 19.83 -10.44 C:5 13.76 -12.54 C:4 14.98 -13.24 O 16.20 -11.14 C:7 11.34 -12.54 C:105 19.83 -9.04 C:103 17.41 -9.04 C:101 18.62 -11.14 C:102 17.41 -10.44 C:3 16.20 -12.54 1 14 1 2 14 1 3 16 1 4 19 1 5 15 1 6 7 2 6 17 1 7 19 1 8 11 1 8 14 2 9 15 1 9 16 2 10 15 2 10 17 1 11 12 1 12 19 1 13 18 1 13 19 1 16 18 1 17 18 2', '19 20 C 10.12 -13.24 C 11.34 -11.14 C 16.20 -8.34 C 16.20 -13.94 O 21.04 -8.34 C 18.62 -12.54 C 17.41 -13.24 C 12.55 -13.24 C 18.62 -8.34 C 19.83 -10.44 C 13.76 -12.54 C 14.98 -13.24 O 16.20 -11.14 C 11.34 -12.54 C 19.83 -9.04 C 17.41 -9.04 C 18.62 -11.14 C 17.41 -10.44 C 16.20 -12.54 1 14 1 2 14 1 3 16 1 4 19 1 5 15 1 6 7 2 6 17 1 7 19 1 8 11 1 8 14 2 9 15 1 9 16 2 10 15 2 10 17 1 11 12 1 12 19 1 13 18 1 13 19 1 16 18 1 17 18 2', '19 20 C:26 10.12 -13.24 C:18 11.34 -11.14 C:16 16.20 -8.34 C:26 16.20 -13.94 O 21.04 -8.34 C:123 18.62 -12.54 C:131 17.41 -13.24 C:124 12.55 -13.24 C:117 18.62 -8.34 C:110 19.83 -10.44 C:23 13.76 -12.54 C:41 14.98 -13.24 O 16.20 -11.14 C:132 11.34 -12.54 C:126 19.83 -9.04 C:145 17.41 -9.04 C:121 18.62 -11.14 C:149 17.41 -10.44 C:78 16.20 -12.54 1 14 1 2 14 1 3 16 1 4 19 1 5 15 1 6 7 2 6 17 1 7 19 1 8 11 1 8 14 2 9 15 1 9 16 2 10 15 2 10 17 1 11 12 1 12 19 1 13 18 1 13 19 1 16 18 1 17 18 2', 'C17H22O2', 258.181, 'C', 'np98_347_1', 3187, '', '', '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
(12299, '', '2-[(2E)-3,7-Dimethyl-2,6-octadienyl]-6-methyl-2,5-cyclohexadiene-1,4-dione', 'Terpenoids', 'Meromonoterpenoids', 'Dimethyloctanes', '[CH3:8][C:7]([CH3:9])=[CH:6][CH2:5][CH2:4][C:3]([CH3:10])=[CH:2][CH2:1][c:101]1[cH:106][c:105](=O)[cH:104][c:103]([CH3:103001])[c:102]1=O', 'CC(C)=CCCC(C)=CCc1cc(=O)cc(C)c1=O', '[CH3:26][C:132]([CH3:18])=[CH:124][CH2:26][CH2:40][C:140]([CH3:16])=[CH:118][CH2:28][c:132]1[cH:149][c:188](=O)[cH:146][c:133]([CH3:16])[c:188]1=O', '19 19 C:8 9.45 -9.89 C:9 10.67 -7.79 C:10 15.53 -7.79 C:103001 22.79 -9.19 O 20.37 -13.39 O 20.37 -7.79 C:6 11.88 -9.89 C:2 16.74 -9.89 C:104 21.58 -11.29 C:106 19.16 -11.29 C:5 13.09 -9.19 C:1 17.95 -9.19 C:4 14.31 -9.89 C:7 10.67 -9.19 C:3 15.53 -9.19 C:103 21.58 -9.89 C:101 19.16 -9.89 C:105 20.37 -11.99 C:102 20.37 -9.19 1 14 1 2 14 1 3 15 1 4 16 1 5 18 2 6 19 2 7 11 1 7 14 2 8 12 1 8 15 2 9 16 2 9 18 1 10 17 2 10 18 1 11 13 1 12 17 1 13 15 1 16 19 1 17 19 1', '19 19 C 9.45 -9.89 C 10.67 -7.79 C 15.53 -7.79 C 22.79 -9.19 O 20.37 -13.39 O 20.37 -7.79 C 11.88 -9.89 C 16.74 -9.89 C 21.58 -11.29 C 19.16 -11.29 C 13.09 -9.19 C 17.95 -9.19 C 14.31 -9.89 C 10.67 -9.19 C 15.53 -9.19 C 21.58 -9.89 C 19.16 -9.89 C 20.37 -11.99 C 20.37 -9.19 1 14 1 2 14 1 3 15 1 4 16 1 5 18 2 6 19 2 7 11 1 7 14 2 8 12 1 8 15 2 9 16 2 9 18 1 10 17 2 10 18 1 11 13 1 12 17 1 13 15 1 16 19 1 17 19 1', '19 19 C:26 9.45 -9.89 C:18 10.67 -7.79 C:16 15.53 -7.79 C:16 22.79 -9.19 O 20.37 -13.39 O 20.37 -7.79 C:124 11.88 -9.89 C:118 16.74 -9.89 C:146 21.58 -11.29 C:149 19.16 -11.29 C:26 13.09 -9.19 C:28 17.95 -9.19 C:40 14.31 -9.89 C:132 10.67 -9.19 C:140 15.53 -9.19 C:133 21.58 -9.89 C:132 19.16 -9.89 C:188 20.37 -11.99 C:188 20.37 -9.19 1 14 1 2 14 1 3 15 1 4 16 1 5 18 2 6 19 2 7 11 1 7 14 2 8 12 1 8 15 2 9 16 2 9 18 1 10 17 2 10 18 1 11 13 1 12 17 1 13 15 1 16 19 1 17 19 1', 'C17H22O2', 258.181, 'C', 'np98_347_2', 3187, '', '', '1', 1, NULL, NULL),
(12300, 'lhotzchromene', '', 'Terpenoids', 'Meromonoterpenoids', 'Dimethyloctanes', '[CH3:8][C:7]([CH3:9])=[CH:6][CH2:5][CH2:4][C:3]2([CH3:10])[CH:2]=[CH:1][c:101]1[cH:106][c:105]([C:105001](=O)O)[cH:104][cH:103][c:102]1O2', 'CC(C)=CCCC2(C)C=Cc1cc(C(=O)O)ccc1O2', '[CH3:25][C:132]([CH3:17])=[CH:124][CH2:23][CH2:42][C:80]2([CH3:27])[CH:130]=[CH:122][c:120]1[cH:129][c:121]([C:172](=O)O)[cH:132][cH:116][c:158]1O2', '20 21 C:8 10.05 -13.39 C:9 11.25 -11.29 C:10 16.11 -14.09 O 22.17 -9.20 O 20.96 -7.10 C:1 18.54 -12.69 C:2 17.32 -13.39 C:6 12.46 -13.39 C:104 18.54 -8.50 C:103 17.32 -9.20 C:106 19.75 -10.60 C:5 13.67 -12.69 C:4 14.89 -13.39 O 16.11 -11.29 C:7 11.25 -12.69 C:105001 20.96 -8.50 C:101 18.54 -11.29 C:105 19.75 -9.20 C:102 17.32 -10.60 C:3 16.11 -12.69 1 15 1 2 15 1 3 20 1 4 16 2 5 16 1 6 7 2 6 17 1 7 20 1 8 12 1 8 15 2 9 10 2 9 18 1 10 19 1 11 17 1 11 18 2 12 13 1 13 20 1 14 19 1 14 20 1 16 18 1 17 19 2', '20 21 C 10.05 -13.39 C 11.25 -11.29 C 16.11 -14.09 O 22.17 -9.20 O 20.96 -7.10 C 18.54 -12.69 C 17.32 -13.39 C 12.46 -13.39 C 18.54 -8.50 C 17.32 -9.20 C 19.75 -10.60 C 13.67 -12.69 C 14.89 -13.39 O 16.11 -11.29 C 11.25 -12.69 C 20.96 -8.50 C 18.54 -11.29 C 19.75 -9.20 C 17.32 -10.60 C 16.11 -12.69 1 15 1 2 15 1 3 20 1 4 16 2 5 16 1 6 7 2 6 17 1 7 20 1 8 12 1 8 15 2 9 10 2 9 18 1 10 19 1 11 17 1 11 18 2 12 13 1 13 20 1 14 19 1 14 20 1 16 18 1 17 19 2', '20 21 C:25 10.05 -13.39 C:17 11.25 -11.29 C:27 16.11 -14.09 O 22.17 -9.20 O 20.96 -7.10 C:122 18.54 -12.69 C:130 17.32 -13.39 C:124 12.46 -13.39 C:132 18.54 -8.50 C:116 17.32 -9.20 C:129 19.75 -10.60 C:23 13.67 -12.69 C:42 14.89 -13.39 O 16.11 -11.29 C:132 11.25 -12.69 C:172 20.96 -8.50 C:120 18.54 -11.29 C:121 19.75 -9.20 C:158 17.32 -10.60 C:80 16.11 -12.69 1 15 1 2 15 1 3 20 1 4 16 2 5 16 1 6 7 2 6 17 1 7 20 1 8 12 1 8 15 2 9 10 2 9 18 1 10 19 1 11 17 1 11 18 2 12 13 1 13 20 1 14 19 1 14 20 1 16 18 1 17 19 2', 'C17H20O3', 272.18, 'C', 'ph49_1339_1', 3188, '', '', '1', 1, NULL, NULL),
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(12302, '', '', 'Terpenoids', 'Meromonoterpenoids', 'Dimethyloctanes', '[CH3:9][C:7]([CH3:8])=[CH:6][CH2:5][CH2:4][C:3]([CH3:10])=[CH:2][C:1](=O)[c:101]1[cH:106][c:105]([C:105001](=O)O)[cH:104][cH:103][c:102]1O', 'CC(C)=CCCC(C)=CC(=O)c1cc(C(=O)O)ccc1O', '[CH3:26][C:133]([CH3:17])=[CH:123][CH2:27][CH2:35][C:164]([CH3:25])=[CH:119][C:195](=O)[c:120]1[cH:133][c:120]([C:171](=O)O)[cH:137][cH:119][c:168]1O', '21 21 C:9 10.67 -8.50 C:8 11.86 -6.40 C:10 14.28 -10.61 O 19.14 -14.80 O 17.93 -8.50 O 21.56 -14.80 O 20.35 -8.50 C:6 13.07 -8.50 C:2 16.71 -10.61 C:103 21.56 -10.61 C:104 21.56 -12.01 C:106 19.14 -12.01 C:5 14.28 -7.80 C:4 15.50 -8.50 C:7 11.86 -7.80 C:3 15.50 -9.91 C:105001 20.35 -14.10 C:1 17.93 -9.91 C:102 20.35 -9.91 C:105 20.35 -12.71 C:101 19.14 -10.61 1 15 1 2 15 1 3 16 1 4 17 2 5 18 2 6 17 1 7 19 1 8 13 1 8 15 2 9 16 2 9 18 1 10 11 1 10 19 2 11 20 2 12 20 1 12 21 2 13 14 1 14 16 1 17 20 1 18 21 1 19 21 1', '21 21 C 10.67 -8.50 C 11.86 -6.40 C 14.28 -10.61 O 19.14 -14.80 O 17.93 -8.50 O 21.56 -14.80 O 20.35 -8.50 C 13.07 -8.50 C 16.71 -10.61 C 21.56 -10.61 C 21.56 -12.01 C 19.14 -12.01 C 14.28 -7.80 C 15.50 -8.50 C 11.86 -7.80 C 15.50 -9.91 C 20.35 -14.10 C 17.93 -9.91 C 20.35 -9.91 C 20.35 -12.71 C 19.14 -10.61 1 15 1 2 15 1 3 16 1 4 17 2 5 18 2 6 17 1 7 19 1 8 13 1 8 15 2 9 16 2 9 18 1 10 11 1 10 19 2 11 20 2 12 20 1 12 21 2 13 14 1 14 16 1 17 20 1 18 21 1 19 21 1', '21 21 C:26 10.67 -8.50 C:17 11.86 -6.40 C:25 14.28 -10.61 O 19.14 -14.80 O 17.93 -8.50 O 21.56 -14.80 O 20.35 -8.50 C:123 13.07 -8.50 C:119 16.71 -10.61 C:119 21.56 -10.61 C:137 21.56 -12.01 C:133 19.14 -12.01 C:27 14.28 -7.80 C:35 15.50 -8.50 C:133 11.86 -7.80 C:164 15.50 -9.91 C:171 20.35 -14.10 C:195 17.93 -9.91 C:168 20.35 -9.91 C:120 20.35 -12.71 C:120 19.14 -10.61 1 15 1 2 15 1 3 16 1 4 17 2 5 18 2 6 17 1 7 19 1 8 13 1 8 15 2 9 16 2 9 18 1 10 11 1 10 19 2 11 20 2 12 20 1 12 21 2 13 14 1 14 16 1 17 20 1 18 21 1 19 21 1', 'C17H20O4', 288.18, 'C+C', 'ph49_1339_3', 3188, '', '', '1', 1, NULL, NULL),
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(12317, 'Madolin S', '', 'Terpenoids', 'Sesquiterpenoids', 'Elemanes', '[H][C@@:5]1([C:4](=[CH2:3])[CH:15]=O)[C:6]([CH2:11][CH:12]([CH3:13])O[CH3:12001])=[CH:7][CH2:8][CH2:9][C@:10]1([CH3:14])[CH:1]=[CH2:2]', '[H][C@@]1(C(=C)C=O)C(CC(C)OC)=CCC[C@]1(C)C=C', '[H][C@@:43]1([C:153](=[CH2:137])[CH:194]=O)[C:129]([CH2:43][CH:75]([CH3:19])O[CH3:56])=[CH:125][CH2:23][CH2:28][C@:38]1([CH3:26])[CH:146]=[CH2:112]', '19 19 H 14.94 -10.92 C:2 12.47 -8.45 C:3 12.47 -9.90 C:12001 19.82 -12.75 C:13 17.40 -14.13 C:14 14.94 -7.03 O 12.47 -12.75 C:1 13.70 -7.74 C:15 13.70 -12.05 C:7 17.40 -9.90 C:8 17.40 -8.45 C:9 16.18 -7.74 C:11 16.18 -12.05 O 18.61 -12.05 C:4 13.70 -10.61 C:6 16.18 -10.61 C:12 17.40 -12.75 C:10 14.94 -8.45 C:5 14.94 -9.90 19 1 -2 2 8 2 3 15 2 4 14 1 5 17 1 18 6 -2 7 9 2 8 18 1 9 15 1 10 11 1 10 16 2 11 12 1 12 18 1 13 16 1 13 17 1 14 17 1 15 19 1 16 19 1 18 19 1', '19 19 H 14.94 -10.92 C 12.47 -8.45 C 12.47 -9.90 C 19.82 -12.75 C 17.40 -14.13 C 14.94 -7.03 O 12.47 -12.75 C 13.70 -7.74 C 13.70 -12.05 C 17.40 -9.90 C 17.40 -8.45 C 16.18 -7.74 C 16.18 -12.05 O 18.61 -12.05 C 13.70 -10.61 C 16.18 -10.61 C 17.40 -12.75 C 14.94 -8.45 C 14.94 -9.90 19 1 -2 2 8 2 3 15 2 4 14 1 5 17 1 18 6 -2 7 9 2 8 18 1 9 15 1 10 11 1 10 16 2 11 12 1 12 18 1 13 16 1 13 17 1 14 17 1 15 19 1 16 19 1 18 19 1', '19 19 H 14.94 -10.92 C:112 12.47 -8.45 C:137 12.47 -9.90 C:56 19.82 -12.75 C:19 17.40 -14.13 C:26 14.94 -7.03 O 12.47 -12.75 C:146 13.70 -7.74 C:194 13.70 -12.05 C:125 17.40 -9.90 C:23 17.40 -8.45 C:28 16.18 -7.74 C:43 16.18 -12.05 O 18.61 -12.05 C:153 13.70 -10.61 C:129 16.18 -10.61 C:75 17.40 -12.75 C:38 14.94 -8.45 C:43 14.94 -9.90 19 1 -2 2 8 2 3 15 2 4 14 1 5 17 1 18 6 -2 7 9 2 8 18 1 9 15 1 10 11 1 10 16 2 11 12 1 12 18 1 13 16 1 13 17 1 14 17 1 15 19 1 16 19 1 18 19 1', 'C16H24O2', 248.178, 'C', 'np01_71_2', 2467, '', '', '1', 1, NULL, NULL),
(12318, 'Madolin U', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH2:3][CH2:2][CH:1](O)[C:10](=[CH2:14])[CH2:9][CH2:8][C@@H:7]1[C:11](=[CH2:12])[CH3:13])[C:15](=O)O2', '[H][C@@]12C=C(CCC(O)C(=C)CC[C@@H]1C(=C)C)C(=O)O2', '[H][C@@:83]12[CH:149]=[C:138]([CH2:20][CH2:36][CH:75](O)[C:148](=[CH2:114])[CH2:25][CH2:32][C@@H:52]1[C:152](=[CH2:112])[CH3:21])[C:174](=O)O2', '19 20 H 16.50 -13.33 C:12 18.83 -14.24 C:14 17.13 -8.03 C:13 20.03 -12.17 O 12.25 -13.33 O 14.79 -6.88 C:5 15.48 -11.36 C:9 16.26 -10.17 C:3 13.21 -10.27 C:2 13.49 -8.91 C:8 17.60 -10.77 O 15.11 -13.53 C:11 18.83 -12.83 C:10 16.05 -8.91 C:15 13.58 -12.83 C:4 14.09 -11.36 C:1 14.79 -8.29 C:7 17.60 -12.17 C:6 16.05 -12.53 19 1 -1 2 13 2 3 14 2 4 13 1 5 15 2 6 17 1 7 16 2 7 19 1 8 11 1 8 14 1 9 10 1 9 16 1 10 17 1 11 18 1 12 15 1 12 19 1 18 13 -2 14 17 1 15 16 1 18 19 1', '19 20 H 16.50 -13.33 C 18.83 -14.24 C 17.13 -8.03 C 20.03 -12.17 O 12.25 -13.33 O 14.79 -6.88 C 15.48 -11.36 C 16.26 -10.17 C 13.21 -10.27 C 13.49 -8.91 C 17.60 -10.77 O 15.11 -13.53 C 18.83 -12.83 C 16.05 -8.91 C 13.58 -12.83 C 14.09 -11.36 C 14.79 -8.29 C 17.60 -12.17 C 16.05 -12.53 19 1 -1 2 13 2 3 14 2 4 13 1 5 15 2 6 17 1 7 16 2 7 19 1 8 11 1 8 14 1 9 10 1 9 16 1 10 17 1 11 18 1 12 15 1 12 19 1 18 13 -2 14 17 1 15 16 1 18 19 1', '19 20 H 16.50 -13.33 C:112 18.83 -14.24 C:114 17.13 -8.03 C:21 20.03 -12.17 O 12.25 -13.33 O 14.79 -6.88 C:149 15.48 -11.36 C:25 16.26 -10.17 C:20 13.21 -10.27 C:36 13.49 -8.91 C:32 17.60 -10.77 O 15.11 -13.53 C:152 18.83 -12.83 C:148 16.05 -8.91 C:174 13.58 -12.83 C:138 14.09 -11.36 C:75 14.79 -8.29 C:52 17.60 -12.17 C:83 16.05 -12.53 19 1 -1 2 13 2 3 14 2 4 13 1 5 15 2 6 17 1 7 16 2 7 19 1 8 11 1 8 14 1 9 10 1 9 16 1 10 17 1 11 18 1 12 15 1 12 19 1 18 13 -2 14 17 1 15 16 1 18 19 1', 'C15H20O3', 248.167, 'C', 'np01_71_3', 2467, '', '', '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
(12319, 'Madolin X', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH2:3][CH2:2][C@H:1](O)[C:10]([CH3:14])=[CH:9][CH2:8][C@@H:7]1[C:11](=[CH2:12])[CH3:13])[C:15](=O)O2', '[H][C@@]12C=C(CC[C@H](O)C(C)=CC[C@@H]1C(=C)C)C(=O)O2', '[H][C@@:83]12[CH:153]=[C:138]([CH2:21][CH2:24][C@H:67](O)[C:136]([CH3:17])=[CH:129][CH2:26][C@@H:50]1[C:146](=[CH2:113])[CH3:22])[C:174](=O)O2', '19 20 H 16.49 -13.32 C:12 18.82 -14.23 C:13 20.02 -12.16 C:14 17.12 -8.02 O 12.23 -13.32 O 14.83 -6.88 C:9 16.25 -10.16 C:5 15.47 -11.35 C:8 17.59 -10.76 C:3 13.20 -10.26 C:2 13.48 -8.89 O 15.10 -13.52 C:11 18.82 -12.82 C:10 16.04 -8.89 C:15 13.57 -12.82 C:4 14.08 -11.35 C:1 14.78 -8.28 C:7 17.59 -12.16 C:6 16.04 -12.52 19 1 -1 2 13 2 3 13 1 4 14 1 5 15 2 17 6 -2 7 9 1 7 14 2 8 16 2 8 19 1 9 18 1 10 11 1 10 16 1 11 17 1 12 15 1 12 19 1 18 13 -2 14 17 1 15 16 1 18 19 1', '19 20 H 16.49 -13.32 C 18.82 -14.23 C 20.02 -12.16 C 17.12 -8.02 O 12.23 -13.32 O 14.83 -6.88 C 16.25 -10.16 C 15.47 -11.35 C 17.59 -10.76 C 13.20 -10.26 C 13.48 -8.89 O 15.10 -13.52 C 18.82 -12.82 C 16.04 -8.89 C 13.57 -12.82 C 14.08 -11.35 C 14.78 -8.28 C 17.59 -12.16 C 16.04 -12.52 19 1 -1 2 13 2 3 13 1 4 14 1 5 15 2 17 6 -2 7 9 1 7 14 2 8 16 2 8 19 1 9 18 1 10 11 1 10 16 1 11 17 1 12 15 1 12 19 1 18 13 -2 14 17 1 15 16 1 18 19 1', '19 20 H 16.49 -13.32 C:113 18.82 -14.23 C:22 20.02 -12.16 C:17 17.12 -8.02 O 12.23 -13.32 O 14.83 -6.88 C:129 16.25 -10.16 C:153 15.47 -11.35 C:26 17.59 -10.76 C:21 13.20 -10.26 C:24 13.48 -8.89 O 15.10 -13.52 C:146 18.82 -12.82 C:136 16.04 -8.89 C:174 13.57 -12.82 C:138 14.08 -11.35 C:67 14.78 -8.28 C:50 17.59 -12.16 C:83 16.04 -12.52 19 1 -1 2 13 2 3 13 1 4 14 1 5 15 2 17 6 -2 7 9 1 7 14 2 8 16 2 8 19 1 9 18 1 10 11 1 10 16 1 11 17 1 12 15 1 12 19 1 18 13 -2 14 17 1 15 16 1 18 19 1', 'C15H20O3', 248.167, 'C', 'np01_71_5', 2467, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(12342, 'Zedoarolides B', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:1]13[CH2:2][CH2:3][C@:4]([CH3:15])(O)[C@@:5]1([H])[CH2:6][C:7]2=[C:11]([CH3:13])[C:12](=O)O[C@@:8]2(O)[CH2:9][C@:10]3([CH3:14])O', '[H][C@]13CC[C@](C)(O)[C@@]1([H])CC2=C(C)C(=O)O[C@@]2(O)C[C@]3(C)O', '[H][C@:53]13[CH2:25][CH2:38][C@:81]([CH3:26])(O)[C@@:52]1([H])[CH2:25][C:162]2=[C:123]([CH3:88])[C:174](=O)O[C@@:107]2(O)[CH2:44][C@:72]3([CH3:33])O', '22 24 H 15.36 -8.02 H 14.46 -11.40 C:13 17.38 -14.04 C:15 12.88 -11.88 C:14 17.03 -7.15 O 20.37 -13.18 O 11.88 -10.94 O 15.62 -7.15 O 18.86 -9.33 C:3 12.69 -9.05 C:2 13.81 -8.16 C:6 15.62 -11.53 C:9 17.67 -8.99 O 19.25 -10.94 C:11 17.88 -12.70 C:12 19.25 -12.32 C:7 17.08 -11.53 C:4 13.17 -10.41 C:10 16.34 -8.34 C:1 15.05 -8.99 C:5 14.73 -10.41 C:8 17.99 -10.41 20 1 -1 21 2 -1 3 15 1 18 4 -2 19 5 -2 6 16 2 18 7 -1 19 8 -1 22 9 -1 10 11 1 10 18 1 11 20 1 12 17 1 12 21 1 13 19 1 13 22 1 14 16 1 14 22 1 15 16 1 15 17 2 17 22 1 18 21 1 19 20 1 20 21 1', '22 24 H 15.36 -8.02 H 14.46 -11.40 C 17.38 -14.04 C 12.88 -11.88 C 17.03 -7.15 O 20.37 -13.18 O 11.88 -10.94 O 15.62 -7.15 O 18.86 -9.33 C 12.69 -9.05 C 13.81 -8.16 C 15.62 -11.53 C 17.67 -8.99 O 19.25 -10.94 C 17.88 -12.70 C 19.25 -12.32 C 17.08 -11.53 C 13.17 -10.41 C 16.34 -8.34 C 15.05 -8.99 C 14.73 -10.41 C 17.99 -10.41 20 1 -1 21 2 -1 3 15 1 18 4 -2 19 5 -2 6 16 2 18 7 -1 19 8 -1 22 9 -1 10 11 1 10 18 1 11 20 1 12 17 1 12 21 1 13 19 1 13 22 1 14 16 1 14 22 1 15 16 1 15 17 2 17 22 1 18 21 1 19 20 1 20 21 1', '22 24 H 15.36 -8.02 H 14.46 -11.40 C:8 17.38 -14.04 C:26 12.88 -11.88 C:33 17.03 -7.15 O 20.37 -13.18 O 11.88 -10.94 O 15.62 -7.15 O 18.86 -9.33 C:38 12.69 -9.05 C:25 13.81 -8.16 C:25 15.62 -11.53 C:44 17.67 -8.99 O 19.25 -10.94 C:123 17.88 -12.70 C:174 19.25 -12.32 C:162 17.08 -11.53 C:81 13.17 -10.41 C:72 16.34 -8.34 C:53 15.05 -8.99 C:52 14.73 -10.41 C:107 17.99 -10.41 20 1 -1 21 2 -1 3 15 1 18 4 -2 19 5 -2 6 16 2 18 7 -1 19 8 -1 22 9 -1 10 11 1 10 18 1 11 20 1 12 17 1 12 21 1 13 19 1 13 22 1 14 16 1 14 22 1 15 16 1 15 17 2 17 22 1 18 21 1 19 20 1 20 21 1', 'C15H22O5', 282.173, 'P', 'cpb01_1558_7', 1488, '', '', '1', 1, NULL, NULL),
(12343, 'Zedoarolides B', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:1]13[CH2:2][CH2:3][C@:4]([CH3:15])(O)[C@@:5]1([H])[CH2:6][C:7]2=[C:11]([CH3:13])[C:12](=O)O[C@@:8]2(O)[CH2:9][C@:10]3([CH3:14])O', '[H][C@]13CC[C@](C)(O)[C@@]1([H])CC2=C(C)C(=O)O[C@@]2(O)C[C@]3(C)O', '[H][C@:53]13[CH2:26][CH2:38][C@:82]([CH3:25])(O)[C@@:52]1([H])[CH2:25][C:162]2=[C:124]([CH3:8])[C:175](=O)O[C@@:107]2(O)[CH2:44][C@:73]3([CH3:32])O', '22 24 H 15.36 -8.02 H 14.46 -11.40 C:13 17.38 -14.04 C:15 12.88 -11.88 C:14 17.03 -7.15 O 20.37 -13.18 O 11.88 -10.94 O 15.62 -7.15 O 18.86 -9.33 C:3 12.69 -9.05 C:2 13.81 -8.16 C:6 15.62 -11.53 C:9 17.67 -8.99 O 19.25 -10.94 C:11 17.88 -12.70 C:12 19.25 -12.32 C:7 17.08 -11.53 C:4 13.17 -10.41 C:10 16.34 -8.34 C:1 15.05 -8.99 C:5 14.73 -10.41 C:8 17.99 -10.41 20 1 -1 21 2 -1 3 15 1 18 4 -2 19 5 -2 6 16 2 18 7 -1 19 8 -1 22 9 -1 10 11 1 10 18 1 11 20 1 12 17 1 12 21 1 13 19 1 13 22 1 14 16 1 14 22 1 15 16 1 15 17 2 17 22 1 18 21 1 19 20 1 20 21 1', '22 24 H 15.36 -8.02 H 14.46 -11.40 C 17.38 -14.04 C 12.88 -11.88 C 17.03 -7.15 O 20.37 -13.18 O 11.88 -10.94 O 15.62 -7.15 O 18.86 -9.33 C 12.69 -9.05 C 13.81 -8.16 C 15.62 -11.53 C 17.67 -8.99 O 19.25 -10.94 C 17.88 -12.70 C 19.25 -12.32 C 17.08 -11.53 C 13.17 -10.41 C 16.34 -8.34 C 15.05 -8.99 C 14.73 -10.41 C 17.99 -10.41 20 1 -1 21 2 -1 3 15 1 18 4 -2 19 5 -2 6 16 2 18 7 -1 19 8 -1 22 9 -1 10 11 1 10 18 1 11 20 1 12 17 1 12 21 1 13 19 1 13 22 1 14 16 1 14 22 1 15 16 1 15 17 2 17 22 1 18 21 1 19 20 1 20 21 1', '22 24 H 15.36 -8.02 H 14.46 -11.40 C:8 17.38 -14.04 C:25 12.88 -11.88 C:32 17.03 -7.15 O 20.37 -13.18 O 11.88 -10.94 O 15.62 -7.15 O 18.86 -9.33 C:38 12.69 -9.05 C:26 13.81 -8.16 C:25 15.62 -11.53 C:44 17.67 -8.99 O 19.25 -10.94 C:124 17.88 -12.70 C:175 19.25 -12.32 C:162 17.08 -11.53 C:82 13.17 -10.41 C:73 16.34 -8.34 C:53 15.05 -8.99 C:52 14.73 -10.41 C:107 17.99 -10.41 20 1 -1 21 2 -1 3 15 1 18 4 -2 19 5 -2 6 16 2 18 7 -1 19 8 -1 22 9 -1 10 11 1 10 18 1 11 20 1 12 17 1 12 21 1 13 19 1 13 22 1 14 16 1 14 22 1 15 16 1 15 17 2 17 22 1 18 21 1 19 20 1 20 21 1', 'C15H22O5', 282.173, 'M', 'cpb01_1558_7', 1488, '', '', '1', 1, NULL, NULL),
(12344, 'Sinodielide E', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]13O[C:12](=O)[C:11]([CH3:13])=[C:7]1[CH2:8][CH2:9][C@@:10]2([CH3:14])O[C@:1]24[C@H:2](O)[CH:3]=[C:4]([CH3:15])[C@:5]34[H]', '[H][C@]13OC(=O)C(C)=C1CC[C@@]2(C)O[C@]24[C@H](O)C=C(C)[C@]34[H]', '[H][C@:82]13O[C:174](=O)[C:123]([CH3:8])=[C:162]1[CH2:22][CH2:31][C@@:63]2([CH3:20])O[C@:71]24[C@H:72](O)[CH:131]=[C:142]([CH3:18])[C@:51]34[H]', '21 24 H 16.51 -10.28 H 15.04 -11.00 C:15 12.83 -11.18 C:13 19.44 -12.94 C:14 16.92 -6.48 O 16.92 -14.78 O 14.40 -6.39 C:3 13.23 -8.65 C:8 18.59 -10.01 C:9 18.25 -8.58 O 15.78 -12.50 O 15.92 -7.24 C:4 13.72 -10.01 C:11 18.08 -12.50 C:12 16.92 -13.32 C:7 17.66 -11.18 C:2 14.40 -7.76 C:6 16.22 -11.18 C:10 16.92 -7.93 C:5 15.30 -10.01 C:1 15.62 -8.58 18 1 -1 20 2 -2 3 13 1 4 14 1 19 5 -1 6 15 2 17 7 -1 8 13 2 8 17 1 9 10 1 9 16 1 10 19 1 11 15 1 11 18 1 12 19 1 21 12 -2 13 20 1 14 15 1 14 16 2 16 18 1 17 21 1 18 20 1 19 21 1 20 21 1', '21 24 H 16.51 -10.28 H 15.04 -11.00 C 12.83 -11.18 C 19.44 -12.94 C 16.92 -6.48 O 16.92 -14.78 O 14.40 -6.39 C 13.23 -8.65 C 18.59 -10.01 C 18.25 -8.58 O 15.78 -12.50 O 15.92 -7.24 C 13.72 -10.01 C 18.08 -12.50 C 16.92 -13.32 C 17.66 -11.18 C 14.40 -7.76 C 16.22 -11.18 C 16.92 -7.93 C 15.30 -10.01 C 15.62 -8.58 18 1 -1 20 2 -2 3 13 1 4 14 1 19 5 -1 6 15 2 17 7 -1 8 13 2 8 17 1 9 10 1 9 16 1 10 19 1 11 15 1 11 18 1 12 19 1 21 12 -2 13 20 1 14 15 1 14 16 2 16 18 1 17 21 1 18 20 1 19 21 1 20 21 1', '21 24 H 16.51 -10.28 H 15.04 -11.00 C:18 12.83 -11.18 C:8 19.44 -12.94 C:20 16.92 -6.48 O 16.92 -14.78 O 14.40 -6.39 C:131 13.23 -8.65 C:22 18.59 -10.01 C:31 18.25 -8.58 O 15.78 -12.50 O 15.92 -7.24 C:142 13.72 -10.01 C:123 18.08 -12.50 C:174 16.92 -13.32 C:162 17.66 -11.18 C:72 14.40 -7.76 C:82 16.22 -11.18 C:63 16.92 -7.93 C:51 15.30 -10.01 C:71 15.62 -8.58 18 1 -1 20 2 -2 3 13 1 4 14 1 19 5 -1 6 15 2 17 7 -1 8 13 2 8 17 1 9 10 1 9 16 1 10 19 1 11 15 1 11 18 1 12 19 1 21 12 -2 13 20 1 14 15 1 14 16 2 16 18 1 17 21 1 18 20 1 19 21 1 20 21 1', 'C15H18O4', 262.174, 'C', 'cpb03_499_1', 3198, '', '', '1', 1, NULL, NULL),
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(12358, 'Ixerin Y', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:5]23[C:4]([CH2:15]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)=[CH:3][CH2:2][C:1]2=[C:10]([CH3:14])[CH2:9][C@H:8](O)[C@@:7]4([H])[C:11](=[CH2:13])[C:12](=O)O[C@:6]34[H]', '[H][C@]23C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CCC2=C(C)C[C@H](O)[C@@]4([H])C(=C)C(=O)O[C@]34[H]', '[H][C@:52]23[C:142]([CH2:68]O[C@@H:103]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]1O)=[CH:129][CH2:37][C:137]2=[C:127]([CH3:23])[CH2:47][C@H:69](O)[C@@:59]4([H])[C:140](=[CH2:121])[C:170](=O)O[C@:83]34[H]', '33 36 H 17.96 -10.48 H 19.44 -9.76 H 20.30 -9.76 C:13 22.42 -12.45 C:14 19.87 -5.90 O 19.87 -14.31 O 9.36 -11.07 O 22.90 -9.76 O 13.72 -15.27 O 11.00 -14.91 O 15.42 -13.04 C:3 16.13 -8.10 C:2 17.30 -7.20 C:106 9.91 -12.35 C:15 15.73 -10.66 C:9 21.22 -8.03 O 14.35 -10.48 O 18.70 -12.01 O 12.13 -11.42 C:10 19.87 -7.38 C:11 21.04 -12.01 C:12 19.87 -12.87 C:4 16.62 -9.48 C:1 18.54 -8.03 C:8 21.55 -9.48 C:103 13.20 -13.98 C:104 11.83 -13.80 C:102 14.04 -12.87 C:105 11.29 -12.52 C:101 13.50 -11.59 C:5 18.21 -9.48 C:6 19.15 -10.66 C:7 20.61 -10.66 31 1 -2 32 2 -1 33 3 -2 4 21 2 5 20 1 6 22 2 7 14 1 25 8 -2 26 9 -1 27 10 -2 28 11 -2 12 13 1 12 23 2 13 24 1 29 14 -1 15 17 1 15 23 1 16 20 1 16 25 1 30 17 -1 18 22 1 18 32 1 19 29 1 19 30 1 20 24 2 21 22 1 21 33 1 23 31 1 24 31 1 25 33 1 26 27 1 26 28 1 27 29 1 28 30 1 31 32 1 32 33 1', '33 36 H 17.96 -10.48 H 19.44 -9.76 H 20.30 -9.76 C 22.42 -12.45 C 19.87 -5.90 O 19.87 -14.31 O 9.36 -11.07 O 22.90 -9.76 O 13.72 -15.27 O 11.00 -14.91 O 15.42 -13.04 C 16.13 -8.10 C 17.30 -7.20 C 9.91 -12.35 C 15.73 -10.66 C 21.22 -8.03 O 14.35 -10.48 O 18.70 -12.01 O 12.13 -11.42 C 19.87 -7.38 C 21.04 -12.01 C 19.87 -12.87 C 16.62 -9.48 C 18.54 -8.03 C 21.55 -9.48 C 13.20 -13.98 C 11.83 -13.80 C 14.04 -12.87 C 11.29 -12.52 C 13.50 -11.59 C 18.21 -9.48 C 19.15 -10.66 C 20.61 -10.66 31 1 -2 32 2 -1 33 3 -2 4 21 2 5 20 1 6 22 2 7 14 1 25 8 -2 26 9 -1 27 10 -2 28 11 -2 12 13 1 12 23 2 13 24 1 29 14 -1 15 17 1 15 23 1 16 20 1 16 25 1 30 17 -1 18 22 1 18 32 1 19 29 1 19 30 1 20 24 2 21 22 1 21 33 1 23 31 1 24 31 1 25 33 1 26 27 1 26 28 1 27 29 1 28 30 1 31 32 1 32 33 1', '33 36 H 17.96 -10.48 H 19.44 -9.76 H 20.30 -9.76 C:121 22.42 -12.45 C:23 19.87 -5.90 O 19.87 -14.31 O 9.36 -11.07 O 22.90 -9.76 O 13.72 -15.27 O 11.00 -14.91 O 15.42 -13.04 C:129 16.13 -8.10 C:37 17.30 -7.20 C:63 9.91 -12.35 C:68 15.73 -10.66 C:47 21.22 -8.03 O 14.35 -10.48 O 18.70 -12.01 O 12.13 -11.42 C:127 19.87 -7.38 C:140 21.04 -12.01 C:170 19.87 -12.87 C:142 16.62 -9.48 C:137 18.54 -8.03 C:69 21.55 -9.48 C:79 13.20 -13.98 C:72 11.83 -13.80 C:75 14.04 -12.87 C:79 11.29 -12.52 C:103 13.50 -11.59 C:52 18.21 -9.48 C:83 19.15 -10.66 C:59 20.61 -10.66 31 1 -2 32 2 -1 33 3 -2 4 21 2 5 20 1 6 22 2 7 14 1 25 8 -2 26 9 -1 27 10 -2 28 11 -2 12 13 1 12 23 2 13 24 1 29 14 -1 15 17 1 15 23 1 16 20 1 16 25 1 30 17 -1 18 22 1 18 32 1 19 29 1 19 30 1 20 24 2 21 22 1 21 33 1 23 31 1 24 31 1 25 33 1 26 27 1 26 28 1 27 29 1 28 30 1 31 32 1 32 33 1', 'C21H28O9', 424.243, 'P', 'ph50_113_1', 3200, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(12360, '', '8α-Acetoxy-2α-hydroxy-1α,5α,6β,7α,11βH-guaia-3,10(14)-dien-12,6-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]12O[C:12](=O)[C@@H:11]([CH3:13])[C@:7]1([H])[C@@H:8](O[C:8001]([CH3:8002])=O)[CH2:9][C:10](=[CH2:14])[C@:1]3([H])[C@@H:2](O)[CH:3]=[C:4]([CH3:15])[C@:5]23[H]', '[H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@@H](OC(C)=O)CC(=C)[C@]3([H])[C@@H](O)C=C(C)[C@]23[H]', '[H][C@:81]12O[C:178](=O)[C@@H:41]([CH3:16])[C@:53]1([H])[C@@H:76](O[C:170]([CH3:21])=O)[CH2:42][C:141](=[CH2:117])[C@:58]3([H])[C@@H:80](O)[CH:130]=[C:146]([CH3:17])[C@:56]23[H]', '26 28 H 15.11 -10.27 H 14.42 -7.59 H 13.61 -11.01 H 15.97 -10.27 C:14 15.54 -6.39 C:8002 20.89 -9.50 C:15 11.37 -11.19 C:13 18.10 -13.00 O 19.09 -7.87 O 15.54 -14.86 O 12.90 -6.30 C:3 11.78 -8.60 C:9 16.89 -8.53 O 18.60 -10.27 O 14.36 -12.55 C:8001 19.53 -9.22 C:10 15.54 -7.87 C:4 12.27 -9.99 C:12 15.54 -13.39 C:11 16.71 -12.55 C:2 12.96 -7.69 C:8 17.23 -9.99 C:6 14.81 -11.19 C:1 14.20 -8.53 C:5 13.87 -9.99 C:7 16.29 -11.19 23 1 -1 24 2 -2 25 3 -2 26 4 -2 5 17 2 6 16 1 7 18 1 20 8 -2 9 16 2 10 19 2 21 11 -2 12 18 2 12 21 1 13 17 1 13 22 1 14 16 1 22 14 -2 15 19 1 15 23 1 17 24 1 18 25 1 19 20 1 20 26 1 21 24 1 22 26 1 23 25 1 23 26 1 24 25 1', '26 28 H 15.11 -10.27 H 14.42 -7.59 H 13.61 -11.01 H 15.97 -10.27 C 15.54 -6.39 C 20.89 -9.50 C 11.37 -11.19 C 18.10 -13.00 O 19.09 -7.87 O 15.54 -14.86 O 12.90 -6.30 C 11.78 -8.60 C 16.89 -8.53 O 18.60 -10.27 O 14.36 -12.55 C 19.53 -9.22 C 15.54 -7.87 C 12.27 -9.99 C 15.54 -13.39 C 16.71 -12.55 C 12.96 -7.69 C 17.23 -9.99 C 14.81 -11.19 C 14.20 -8.53 C 13.87 -9.99 C 16.29 -11.19 23 1 -1 24 2 -2 25 3 -2 26 4 -2 5 17 2 6 16 1 7 18 1 20 8 -2 9 16 2 10 19 2 21 11 -2 12 18 2 12 21 1 13 17 1 13 22 1 14 16 1 22 14 -2 15 19 1 15 23 1 17 24 1 18 25 1 19 20 1 20 26 1 21 24 1 22 26 1 23 25 1 23 26 1 24 25 1', '26 28 H 15.11 -10.27 H 14.42 -7.59 H 13.61 -11.01 H 15.97 -10.27 C:117 15.54 -6.39 C:21 20.89 -9.50 C:17 11.37 -11.19 C:16 18.10 -13.00 O 19.09 -7.87 O 15.54 -14.86 O 12.90 -6.30 C:130 11.78 -8.60 C:42 16.89 -8.53 O 18.60 -10.27 O 14.36 -12.55 C:170 19.53 -9.22 C:141 15.54 -7.87 C:146 12.27 -9.99 C:178 15.54 -13.39 C:41 16.71 -12.55 C:80 12.96 -7.69 C:76 17.23 -9.99 C:81 14.81 -11.19 C:58 14.20 -8.53 C:56 13.87 -9.99 C:53 16.29 -11.19 23 1 -1 24 2 -2 25 3 -2 26 4 -2 5 17 2 6 16 1 7 18 1 20 8 -2 9 16 2 10 19 2 21 11 -2 12 18 2 12 21 1 13 17 1 13 22 1 14 16 1 22 14 -2 15 19 1 15 23 1 17 24 1 18 25 1 19 20 1 20 26 1 21 24 1 22 26 1 23 25 1 23 26 1 24 25 1', 'C17H22O5', 306.211, 'C', 'ph50_629_2', 3201, '', '', '1', 1, NULL, NULL),
(12361, 'Acetyltrifocusolide lactone', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]([CH3:14])(O[C:10001]([CH3:10002])=O)[C@:1]1([H])[CH2:2][CH2:3][C:4](=[CH2:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11]3=[CH2:13]', '[H][C@@]23CC[C@@](C)(OC(C)=O)[C@]1([H])CCC(=C)[C@]1([H])[C@@]2([H])OC(=O)C3=C', '[H][C@@:44]23[CH2:24][CH2:31][C@@:86]([CH3:26])(O[C:170]([CH3:22])=O)[C@:51]1([H])[CH2:26][CH2:29][C:139](=[CH2:111])[C@:52]1([H])[C@@:80]2([H])O[C:170](=O)[C:141]3=[CH2:120]', '25 27 H 17.39 -11.32 H 15.84 -8.63 H 16.53 -11.32 H 15.02 -12.06 C:15 12.77 -12.24 C:13 19.52 -14.05 C:10002 16.23 -5.26 C:14 17.65 -7.68 O 18.31 -6.44 O 16.96 -15.93 C:3 13.18 -9.65 C:2 14.36 -8.73 C:8 18.65 -11.04 C:9 18.31 -9.57 O 16.23 -7.68 O 15.78 -13.60 C:10001 16.91 -6.46 C:4 13.67 -11.04 C:11 18.13 -13.60 C:12 16.96 -14.44 C:7 17.71 -12.24 C:1 15.62 -9.57 C:6 16.23 -12.24 C:5 15.28 -11.04 C:10 16.96 -8.91 21 1 -2 22 2 -2 23 3 -1 24 4 -2 5 18 2 6 19 2 7 17 1 25 8 -1 9 17 2 10 20 2 11 12 1 11 18 1 12 22 1 13 14 1 13 21 1 14 25 1 15 17 1 25 15 -2 16 20 1 16 23 1 18 24 1 19 20 1 19 21 1 21 23 1 22 24 1 22 25 1 23 24 1', '25 27 H 17.39 -11.32 H 15.84 -8.63 H 16.53 -11.32 H 15.02 -12.06 C 12.77 -12.24 C 19.52 -14.05 C 16.23 -5.26 C 17.65 -7.68 O 18.31 -6.44 O 16.96 -15.93 C 13.18 -9.65 C 14.36 -8.73 C 18.65 -11.04 C 18.31 -9.57 O 16.23 -7.68 O 15.78 -13.60 C 16.91 -6.46 C 13.67 -11.04 C 18.13 -13.60 C 16.96 -14.44 C 17.71 -12.24 C 15.62 -9.57 C 16.23 -12.24 C 15.28 -11.04 C 16.96 -8.91 21 1 -2 22 2 -2 23 3 -1 24 4 -2 5 18 2 6 19 2 7 17 1 25 8 -1 9 17 2 10 20 2 11 12 1 11 18 1 12 22 1 13 14 1 13 21 1 14 25 1 15 17 1 25 15 -2 16 20 1 16 23 1 18 24 1 19 20 1 19 21 1 21 23 1 22 24 1 22 25 1 23 24 1', '25 27 H 17.39 -11.32 H 15.84 -8.63 H 16.53 -11.32 H 15.02 -12.06 C:111 12.77 -12.24 C:120 19.52 -14.05 C:22 16.23 -5.26 C:26 17.65 -7.68 O 18.31 -6.44 O 16.96 -15.93 C:29 13.18 -9.65 C:26 14.36 -8.73 C:24 18.65 -11.04 C:31 18.31 -9.57 O 16.23 -7.68 O 15.78 -13.60 C:170 16.91 -6.46 C:139 13.67 -11.04 C:141 18.13 -13.60 C:170 16.96 -14.44 C:44 17.71 -12.24 C:51 15.62 -9.57 C:80 16.23 -12.24 C:52 15.28 -11.04 C:86 16.96 -8.91 21 1 -2 22 2 -2 23 3 -1 24 4 -2 5 18 2 6 19 2 7 17 1 25 8 -1 9 17 2 10 20 2 11 12 1 11 18 1 12 22 1 13 14 1 13 21 1 14 25 1 15 17 1 25 15 -2 16 20 1 16 23 1 18 24 1 19 20 1 19 21 1 21 23 1 22 24 1 22 25 1 23 24 1', 'C17H22O4', 290.211, 'C', 'ph50_967_2', 3202, '', '', '1', 1, NULL, NULL),
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(12375, '3-O-deacetyl-9-O-acetylsalograviolide A', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH2:2][C@H:3](O)[C:4](=[CH2:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]2([H])[C@@H:8](O)[C@H:9](O[C:9001]([CH3:9002])=O)[C:10]3=[CH2:14]', '[H][C@@]13C[C@H](O)C(=C)[C@]1([H])[C@@]2([H])OC(=O)C(=C)[C@]2([H])[C@@H](O)[C@H](OC(C)=O)C3=C', '[H][C@@:49]13[CH2:38][C@H:74](O)[C:152](=[CH2:112])[C@:48]1([H])[C@@:79]2([H])O[C:170](=O)[C:136](=[CH2:125])[C@:41]2([H])[C@@H:75](O)[C@H:81](O[C:170]([CH3:21])=O)[C:144]3=[CH2:114]', '27 29 H 15.73 -7.94 H 17.27 -10.62 H 16.41 -10.62 H 14.92 -11.35 C:13 19.41 -13.34 C:14 16.84 -6.73 C:15 12.67 -11.53 C:9002 20.48 -5.96 O 18.02 -5.96 O 16.84 -15.21 O 11.73 -8.56 O 19.91 -10.62 C:2 14.26 -8.04 O 19.31 -8.04 O 15.67 -12.89 C:9001 19.31 -6.64 C:11 18.02 -12.89 C:10 16.84 -8.22 C:4 13.57 -10.34 C:12 16.84 -13.73 C:3 13.08 -8.95 C:8 18.54 -10.34 C:9 18.20 -8.88 C:1 15.51 -8.88 C:7 17.59 -11.53 C:6 16.11 -11.53 C:5 15.18 -10.34 24 1 -2 25 2 -2 26 3 -1 27 4 -2 5 17 2 6 18 2 7 19 2 8 16 1 9 16 2 10 20 2 21 11 -1 22 12 -2 13 21 1 13 24 1 14 16 1 23 14 -1 15 20 1 15 26 1 17 20 1 17 25 1 18 23 1 18 24 1 19 21 1 19 27 1 22 23 1 22 25 1 24 27 1 25 26 1 26 27 1', '27 29 H 15.73 -7.94 H 17.27 -10.62 H 16.41 -10.62 H 14.92 -11.35 C 19.41 -13.34 C 16.84 -6.73 C 12.67 -11.53 C 20.48 -5.96 O 18.02 -5.96 O 16.84 -15.21 O 11.73 -8.56 O 19.91 -10.62 C 14.26 -8.04 O 19.31 -8.04 O 15.67 -12.89 C 19.31 -6.64 C 18.02 -12.89 C 16.84 -8.22 C 13.57 -10.34 C 16.84 -13.73 C 13.08 -8.95 C 18.54 -10.34 C 18.20 -8.88 C 15.51 -8.88 C 17.59 -11.53 C 16.11 -11.53 C 15.18 -10.34 24 1 -2 25 2 -2 26 3 -1 27 4 -2 5 17 2 6 18 2 7 19 2 8 16 1 9 16 2 10 20 2 21 11 -1 22 12 -2 13 21 1 13 24 1 14 16 1 23 14 -1 15 20 1 15 26 1 17 20 1 17 25 1 18 23 1 18 24 1 19 21 1 19 27 1 22 23 1 22 25 1 24 27 1 25 26 1 26 27 1', '27 29 H 15.73 -7.94 H 17.27 -10.62 H 16.41 -10.62 H 14.92 -11.35 C:125 19.41 -13.34 C:114 16.84 -6.73 C:112 12.67 -11.53 C:21 20.48 -5.96 O 18.02 -5.96 O 16.84 -15.21 O 11.73 -8.56 O 19.91 -10.62 C:38 14.26 -8.04 O 19.31 -8.04 O 15.67 -12.89 C:170 19.31 -6.64 C:136 18.02 -12.89 C:144 16.84 -8.22 C:152 13.57 -10.34 C:170 16.84 -13.73 C:74 13.08 -8.95 C:75 18.54 -10.34 C:81 18.20 -8.88 C:49 15.51 -8.88 C:41 17.59 -11.53 C:79 16.11 -11.53 C:48 15.18 -10.34 24 1 -2 25 2 -2 26 3 -1 27 4 -2 5 17 2 6 18 2 7 19 2 8 16 1 9 16 2 10 20 2 21 11 -1 22 12 -2 13 21 1 13 24 1 14 16 1 23 14 -1 15 20 1 15 26 1 17 20 1 17 25 1 18 23 1 18 24 1 19 21 1 19 27 1 22 23 1 22 25 1 24 27 1 25 26 1 26 27 1', 'C17H20O6', 320.21, 'C', 'ph52_383_3', 3206, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(12395, '3α,4α-Epoxyrupicolin C', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]13O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@@H:8](O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH3:8004])[CH2:9][C:10](=[CH2:14])[C@:1]4(O)[CH2:2][C@H:3]2O[C@@:4]2([CH3:15])[C@:5]34[H]', '[H][C@]13OC(=O)C(=C)[C@]1([H])[C@@H](OC(=O)C(C)=CC)CC(=C)[C@]4(O)C[C@H]2O[C@@]2(C)[C@]34[H]', '[H][C@:75]13O[C:169](=O)[C:137](=[CH2:123])[C@:47]1([H])[C@@H:73](O[C:167](=O)[C:126]([CH3:20])=[CH:140][CH3:16])[CH2:35][C:141](=[CH2:118])[C@:82]4(O)[CH2:41][C@H:64]2O[C@@:67]2([CH3:19])[C@:61]34[H]', '29 32 H 14.22 -10.23 H 15.07 -10.23 H 12.74 -10.95 C:14 14.65 -6.38 C:13 17.19 -12.92 C:8004 22.24 -8.72 C:8201 20.40 -10.80 C:15 10.51 -11.13 O 18.18 -7.86 O 14.65 -14.77 O 13.63 -7.15 C:8003 20.89 -8.43 C:9 15.99 -8.51 C:2 12.08 -7.68 O 17.68 -10.23 O 13.48 -12.47 O 10.03 -9.67 C:8002 19.97 -9.48 C:10 14.65 -7.86 C:11 15.81 -12.47 C:8001 18.61 -9.19 C:12 14.65 -13.31 C:8 16.33 -9.95 C:3 10.92 -8.58 C:6 13.92 -11.13 C:7 15.39 -11.13 C:5 12.99 -9.95 C:4 11.40 -9.95 C:1 13.32 -8.51 25 1 -1 26 2 -2 27 3 -2 4 19 2 5 20 2 6 12 1 7 18 1 28 8 -1 9 21 2 10 22 2 29 11 -2 12 18 2 13 19 1 13 23 1 14 24 1 14 29 1 15 21 1 23 15 -2 16 22 1 16 25 1 24 17 -2 17 28 1 18 21 1 19 29 1 20 22 1 20 26 1 23 26 1 24 28 1 25 26 1 25 27 1 27 28 1 27 29 1', '29 32 H 14.22 -10.23 H 15.07 -10.23 H 12.74 -10.95 C 14.65 -6.38 C 17.19 -12.92 C 22.24 -8.72 C 20.40 -10.80 C 10.51 -11.13 O 18.18 -7.86 O 14.65 -14.77 O 13.63 -7.15 C 20.89 -8.43 C 15.99 -8.51 C 12.08 -7.68 O 17.68 -10.23 O 13.48 -12.47 O 10.03 -9.67 C 19.97 -9.48 C 14.65 -7.86 C 15.81 -12.47 C 18.61 -9.19 C 14.65 -13.31 C 16.33 -9.95 C 10.92 -8.58 C 13.92 -11.13 C 15.39 -11.13 C 12.99 -9.95 C 11.40 -9.95 C 13.32 -8.51 25 1 -1 26 2 -2 27 3 -2 4 19 2 5 20 2 6 12 1 7 18 1 28 8 -1 9 21 2 10 22 2 29 11 -2 12 18 2 13 19 1 13 23 1 14 24 1 14 29 1 15 21 1 23 15 -2 16 22 1 16 25 1 24 17 -2 17 28 1 18 21 1 19 29 1 20 22 1 20 26 1 23 26 1 24 28 1 25 26 1 25 27 1 27 28 1 27 29 1', '29 32 H 14.22 -10.23 H 15.07 -10.23 H 12.74 -10.95 C:118 14.65 -6.38 C:123 17.19 -12.92 C:16 22.24 -8.72 C:20 20.40 -10.80 C:19 10.51 -11.13 O 18.18 -7.86 O 14.65 -14.77 O 13.63 -7.15 C:140 20.89 -8.43 C:35 15.99 -8.51 C:41 12.08 -7.68 O 17.68 -10.23 O 13.48 -12.47 O 10.03 -9.67 C:126 19.97 -9.48 C:141 14.65 -7.86 C:137 15.81 -12.47 C:167 18.61 -9.19 C:169 14.65 -13.31 C:73 16.33 -9.95 C:64 10.92 -8.58 C:75 13.92 -11.13 C:47 15.39 -11.13 C:61 12.99 -9.95 C:67 11.40 -9.95 C:82 13.32 -8.51 25 1 -1 26 2 -2 27 3 -2 4 19 2 5 20 2 6 12 1 7 18 1 28 8 -1 9 21 2 10 22 2 29 11 -2 12 18 2 13 19 1 13 23 1 14 24 1 14 29 1 15 21 1 23 15 -2 16 22 1 16 25 1 24 17 -2 17 28 1 18 21 1 19 29 1 20 22 1 20 26 1 23 26 1 24 28 1 25 26 1 25 27 1 27 28 1 27 29 1', 'C20H24O6', 360.234, 'C', 'ph65_2247_1', 3211, '', '', '1', 1, NULL, NULL),
(12396, '3α,4α-Epoxyrupicolin D', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:7]14[C:11](=[CH2:13])[C:12](=O)O[C@:6]1([H])[C@@:5]3([H])[C@:4]2([CH3:15])O[C@@H:3]2[CH2:2][C@@:1]3(O)[C:10](=[CH2:14])[CH2:9][C@@H:8]4O[C:8001](=O)[CH:8002]([CH3:8201])[CH2:8003][CH3:8004]', '[H][C@]14C(=C)C(=O)O[C@]1([H])[C@@]3([H])[C@]2(C)O[C@@H]2C[C@@]3(O)C(=C)C[C@@H]4OC(=O)C(C)CC', '[H][C@:47]14[C:137](=[CH2:123])[C:169](=O)O[C@:75]1([H])[C@@:61]3([H])[C@:68]2([CH3:19])O[C@@H:65]2[CH2:41][C@@:82]3(O)[C:141](=[CH2:118])[CH2:35][C@@H:73]4O[C:176](=O)[CH:42]([CH3:17])[CH2:27][CH3:12]', '29 32 H 15.06 -10.22 H 14.21 -10.22 H 12.73 -10.94 C:14 14.64 -6.38 C:13 17.18 -12.91 C:8004 22.23 -8.71 C:8201 20.39 -10.79 C:15 10.50 -11.12 O 14.64 -14.76 O 18.17 -7.85 O 13.62 -7.15 C:8003 20.88 -8.42 C:9 15.98 -8.50 C:2 12.07 -7.68 O 17.67 -10.22 O 13.47 -12.46 O 10.02 -9.66 C:10 14.64 -7.85 C:11 15.80 -12.46 C:12 14.64 -13.30 C:8001 18.60 -9.18 C:8002 19.96 -9.47 C:8 16.32 -9.94 C:3 10.91 -8.57 C:7 15.38 -11.12 C:6 13.91 -11.12 C:5 12.98 -9.94 C:4 11.39 -9.94 C:1 13.31 -8.50 25 1 -2 26 2 -1 27 3 -2 4 18 2 5 19 2 6 12 1 7 22 1 28 8 -1 9 20 2 10 21 2 29 11 -2 12 22 1 13 18 1 13 23 1 14 24 1 14 29 1 15 21 1 23 15 -2 16 20 1 16 26 1 24 17 -2 17 28 1 18 29 1 19 20 1 19 25 1 21 22 1 23 25 1 24 28 1 25 26 1 26 27 1 27 28 1 27 29 1', '29 32 H 15.06 -10.22 H 14.21 -10.22 H 12.73 -10.94 C 14.64 -6.38 C 17.18 -12.91 C 22.23 -8.71 C 20.39 -10.79 C 10.50 -11.12 O 14.64 -14.76 O 18.17 -7.85 O 13.62 -7.15 C 20.88 -8.42 C 15.98 -8.50 C 12.07 -7.68 O 17.67 -10.22 O 13.47 -12.46 O 10.02 -9.66 C 14.64 -7.85 C 15.80 -12.46 C 14.64 -13.30 C 18.60 -9.18 C 19.96 -9.47 C 16.32 -9.94 C 10.91 -8.57 C 15.38 -11.12 C 13.91 -11.12 C 12.98 -9.94 C 11.39 -9.94 C 13.31 -8.50 25 1 -2 26 2 -1 27 3 -2 4 18 2 5 19 2 6 12 1 7 22 1 28 8 -1 9 20 2 10 21 2 29 11 -2 12 22 1 13 18 1 13 23 1 14 24 1 14 29 1 15 21 1 23 15 -2 16 20 1 16 26 1 24 17 -2 17 28 1 18 29 1 19 20 1 19 25 1 21 22 1 23 25 1 24 28 1 25 26 1 26 27 1 27 28 1 27 29 1', '29 32 H 15.06 -10.22 H 14.21 -10.22 H 12.73 -10.94 C:118 14.64 -6.38 C:123 17.18 -12.91 C:12 22.23 -8.71 C:17 20.39 -10.79 C:19 10.50 -11.12 O 14.64 -14.76 O 18.17 -7.85 O 13.62 -7.15 C:27 20.88 -8.42 C:35 15.98 -8.50 C:41 12.07 -7.68 O 17.67 -10.22 O 13.47 -12.46 O 10.02 -9.66 C:141 14.64 -7.85 C:137 15.80 -12.46 C:169 14.64 -13.30 C:176 18.60 -9.18 C:42 19.96 -9.47 C:73 16.32 -9.94 C:65 10.91 -8.57 C:47 15.38 -11.12 C:75 13.91 -11.12 C:61 12.98 -9.94 C:68 11.39 -9.94 C:82 13.31 -8.50 25 1 -2 26 2 -1 27 3 -2 4 18 2 5 19 2 6 12 1 7 22 1 28 8 -1 9 20 2 10 21 2 29 11 -2 12 22 1 13 18 1 13 23 1 14 24 1 14 29 1 15 21 1 23 15 -2 16 20 1 16 26 1 24 17 -2 17 28 1 18 29 1 19 20 1 19 25 1 21 22 1 23 25 1 24 28 1 25 26 1 26 27 1 27 28 1 27 29 1', 'C20H26O6', 362.234, 'C', 'ph65_2247_2', 3211, '', '', '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
(12397, '3α,4α-Epoxyrupicolin E', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:7]14[C:11](=[CH2:13])[C:12](=O)O[C@:6]1([H])[C@@:5]3([H])[C@:4]2([CH3:15])O[C@@H:3]2[CH2:2][C@@:1]3(O)[C:10](=[CH2:14])[CH2:9][C@@H:8]4O[C:8001](=O)[CH2:8002][CH:8003]([CH3:8004])[CH3:8301]', '[H][C@]14C(=C)C(=O)O[C@]1([H])[C@@]3([H])[C@]2(C)O[C@@H]2C[C@@]3(O)C(=C)C[C@@H]4OC(=O)CC(C)C', '[H][C@:47]14[C:137](=[CH2:123])[C:169](=O)O[C@:75]1([H])[C@@:61]3([H])[C@:68]2([CH3:19])O[C@@H:65]2[CH2:41][C@@:82]3(O)[C:141](=[CH2:118])[CH2:35][C@@H:73]4O[C:173](=O)[CH2:44][CH:26]([CH3:23])[CH3:23]', '29 32 H 15.06 -10.22 H 14.21 -10.22 H 12.73 -10.94 C:14 14.64 -6.38 C:13 17.18 -12.91 C:8004 22.23 -8.71 C:8301 20.45 -7.09 C:15 10.50 -11.12 O 18.17 -7.85 O 14.64 -14.76 O 13.62 -7.15 C:8002 19.96 -9.47 C:9 15.98 -8.50 C:2 12.07 -7.68 O 17.67 -10.22 O 13.47 -12.46 O 10.02 -9.66 C:10 14.64 -7.85 C:8001 18.60 -9.18 C:11 15.80 -12.46 C:12 14.64 -13.30 C:8003 20.88 -8.42 C:8 16.32 -9.94 C:3 10.91 -8.57 C:7 15.38 -11.12 C:6 13.91 -11.12 C:5 12.98 -9.94 C:4 11.39 -9.94 C:1 13.31 -8.50 25 1 -2 26 2 -1 27 3 -2 4 18 2 5 20 2 6 22 1 7 22 1 28 8 -1 9 19 2 10 21 2 29 11 -2 12 19 1 12 22 1 13 18 1 13 23 1 14 24 1 14 29 1 15 19 1 23 15 -2 16 21 1 16 26 1 24 17 -2 17 28 1 18 29 1 20 21 1 20 25 1 23 25 1 24 28 1 25 26 1 26 27 1 27 28 1 27 29 1', '29 32 H 15.06 -10.22 H 14.21 -10.22 H 12.73 -10.94 C 14.64 -6.38 C 17.18 -12.91 C 22.23 -8.71 C 20.45 -7.09 C 10.50 -11.12 O 18.17 -7.85 O 14.64 -14.76 O 13.62 -7.15 C 19.96 -9.47 C 15.98 -8.50 C 12.07 -7.68 O 17.67 -10.22 O 13.47 -12.46 O 10.02 -9.66 C 14.64 -7.85 C 18.60 -9.18 C 15.80 -12.46 C 14.64 -13.30 C 20.88 -8.42 C 16.32 -9.94 C 10.91 -8.57 C 15.38 -11.12 C 13.91 -11.12 C 12.98 -9.94 C 11.39 -9.94 C 13.31 -8.50 25 1 -2 26 2 -1 27 3 -2 4 18 2 5 20 2 6 22 1 7 22 1 28 8 -1 9 19 2 10 21 2 29 11 -2 12 19 1 12 22 1 13 18 1 13 23 1 14 24 1 14 29 1 15 19 1 23 15 -2 16 21 1 16 26 1 24 17 -2 17 28 1 18 29 1 20 21 1 20 25 1 23 25 1 24 28 1 25 26 1 26 27 1 27 28 1 27 29 1', '29 32 H 15.06 -10.22 H 14.21 -10.22 H 12.73 -10.94 C:118 14.64 -6.38 C:123 17.18 -12.91 C:23 22.23 -8.71 C:23 20.45 -7.09 C:19 10.50 -11.12 O 18.17 -7.85 O 14.64 -14.76 O 13.62 -7.15 C:44 19.96 -9.47 C:35 15.98 -8.50 C:41 12.07 -7.68 O 17.67 -10.22 O 13.47 -12.46 O 10.02 -9.66 C:141 14.64 -7.85 C:173 18.60 -9.18 C:137 15.80 -12.46 C:169 14.64 -13.30 C:26 20.88 -8.42 C:73 16.32 -9.94 C:65 10.91 -8.57 C:47 15.38 -11.12 C:75 13.91 -11.12 C:61 12.98 -9.94 C:68 11.39 -9.94 C:82 13.31 -8.50 25 1 -2 26 2 -1 27 3 -2 4 18 2 5 20 2 6 22 1 7 22 1 28 8 -1 9 19 2 10 21 2 29 11 -2 12 19 1 12 22 1 13 18 1 13 23 1 14 24 1 14 29 1 15 19 1 23 15 -2 16 21 1 16 26 1 24 17 -2 17 28 1 18 29 1 20 21 1 20 25 1 23 25 1 24 28 1 25 26 1 26 27 1 27 28 1 27 29 1', 'C20H26O6', 362.234, 'C', 'ph65_2247_3', 3211, '', '', '1', 1, NULL, NULL),
(12398, '3-Deoxymphoricarpolide', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH2:2][CH2:3][C@@H:4]([CH2:15]O)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]2([H])[CH2:8][CH2:9][C:10]3=[CH2:14]', '[H][C@@]13CC[C@@H](CO)[C@]1([H])[C@@]2([H])OC(=O)C(=C)[C@]2([H])CCC3=C', '[H][C@@:48]13[CH2:30][CH2:29][C@@H:47]([CH2:66]O)[C@:49]1([H])[C@@:86]2([H])O[C:170](=O)[C:140](=[CH2:120])[C@:47]2([H])[CH2:31][CH2:36][C:149]3=[CH2:113]', '22 24 H 16.50 -7.54 H 18.04 -10.22 H 17.18 -10.22 H 15.69 -10.95 C:14 17.61 -6.33 C:13 20.18 -12.94 O 17.61 -14.81 O 12.04 -11.16 C:15 13.44 -11.16 C:9 18.97 -8.48 C:3 13.85 -8.55 C:8 19.31 -9.94 C:2 15.03 -7.64 O 16.44 -12.49 C:10 17.61 -7.82 C:12 17.61 -13.33 C:11 18.79 -12.49 C:4 14.34 -9.94 C:1 16.28 -8.48 C:7 18.36 -11.09 C:6 16.89 -11.16 C:5 15.95 -9.94 19 1 -2 20 2 -2 21 3 -1 22 4 -2 5 15 2 6 17 2 7 16 2 8 9 1 18 9 -2 10 12 1 10 15 1 11 13 1 11 18 1 12 20 1 13 19 1 14 16 1 14 21 1 15 19 1 16 17 1 17 20 1 18 22 1 19 22 1 20 21 1 21 22 1', '22 24 H 16.50 -7.54 H 18.04 -10.22 H 17.18 -10.22 H 15.69 -10.95 C 17.61 -6.33 C 20.18 -12.94 O 17.61 -14.81 O 12.04 -11.16 C 13.44 -11.16 C 18.97 -8.48 C 13.85 -8.55 C 19.31 -9.94 C 15.03 -7.64 O 16.44 -12.49 C 17.61 -7.82 C 17.61 -13.33 C 18.79 -12.49 C 14.34 -9.94 C 16.28 -8.48 C 18.36 -11.09 C 16.89 -11.16 C 15.95 -9.94 19 1 -2 20 2 -2 21 3 -1 22 4 -2 5 15 2 6 17 2 7 16 2 8 9 1 18 9 -2 10 12 1 10 15 1 11 13 1 11 18 1 12 20 1 13 19 1 14 16 1 14 21 1 15 19 1 16 17 1 17 20 1 18 22 1 19 22 1 20 21 1 21 22 1', '22 24 H 16.50 -7.54 H 18.04 -10.22 H 17.18 -10.22 H 15.69 -10.95 C:113 17.61 -6.33 C:120 20.18 -12.94 O 17.61 -14.81 O 12.04 -11.16 C:66 13.44 -11.16 C:36 18.97 -8.48 C:29 13.85 -8.55 C:31 19.31 -9.94 C:30 15.03 -7.64 O 16.44 -12.49 C:149 17.61 -7.82 C:170 17.61 -13.33 C:140 18.79 -12.49 C:47 14.34 -9.94 C:48 16.28 -8.48 C:47 18.36 -11.09 C:86 16.89 -11.16 C:49 15.95 -9.94 19 1 -2 20 2 -2 21 3 -1 22 4 -2 5 15 2 6 17 2 7 16 2 8 9 1 18 9 -2 10 12 1 10 15 1 11 13 1 11 18 1 12 20 1 13 19 1 14 16 1 14 21 1 15 19 1 16 17 1 17 20 1 18 22 1 19 22 1 20 21 1 21 22 1', 'C15H20O3', 248.19, 'C', 'ph65_2337_1', 3212, '', '', '1', 1, NULL, NULL),
(12399, 'Amphoricarpolide', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH2:2][C@H:3](O)[C@@H:4]([CH2:15]O)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]2([H])[CH2:8][CH2:9][C:10]3=[CH2:14]', '[H][C@@]13C[C@H](O)[C@@H](CO)[C@]1([H])[C@@]2([H])OC(=O)C(=C)[C@]2([H])CCC3=C', '[H][C@@:43]13[CH2:38][C@H:76](O)[C@@H:53]([CH2:66]O)[C@:46]1([H])[C@@:86]2([H])O[C:170](=O)[C:140](=[CH2:120])[C@:48]2([H])[CH2:31][CH2:36][C:148]3=[CH2:114]', '23 25 H 16.50 -7.54 H 18.04 -10.22 H 17.18 -10.22 H 15.69 -10.95 C:14 17.61 -6.33 C:13 20.18 -12.94 O 17.61 -14.81 O 12.04 -11.16 O 12.50 -8.16 C:15 13.44 -11.16 C:9 18.97 -8.48 C:8 19.31 -9.94 C:2 15.03 -7.64 O 16.44 -12.49 C:10 17.61 -7.82 C:12 17.61 -13.33 C:11 18.79 -12.49 C:3 13.85 -8.55 C:4 14.34 -9.94 C:1 16.28 -8.48 C:7 18.36 -11.09 C:6 16.89 -11.16 C:5 15.95 -9.94 20 1 -2 21 2 -2 22 3 -1 23 4 -2 5 15 2 6 17 2 7 16 2 8 10 1 18 9 -1 19 10 -2 11 12 1 11 15 1 12 21 1 13 18 1 13 20 1 14 16 1 14 22 1 15 20 1 16 17 1 17 21 1 18 19 1 19 23 1 20 23 1 21 22 1 22 23 1', '23 25 H 16.50 -7.54 H 18.04 -10.22 H 17.18 -10.22 H 15.69 -10.95 C 17.61 -6.33 C 20.18 -12.94 O 17.61 -14.81 O 12.04 -11.16 O 12.50 -8.16 C 13.44 -11.16 C 18.97 -8.48 C 19.31 -9.94 C 15.03 -7.64 O 16.44 -12.49 C 17.61 -7.82 C 17.61 -13.33 C 18.79 -12.49 C 13.85 -8.55 C 14.34 -9.94 C 16.28 -8.48 C 18.36 -11.09 C 16.89 -11.16 C 15.95 -9.94 20 1 -2 21 2 -2 22 3 -1 23 4 -2 5 15 2 6 17 2 7 16 2 8 10 1 18 9 -1 19 10 -2 11 12 1 11 15 1 12 21 1 13 18 1 13 20 1 14 16 1 14 22 1 15 20 1 16 17 1 17 21 1 18 19 1 19 23 1 20 23 1 21 22 1 22 23 1', '23 25 H 16.50 -7.54 H 18.04 -10.22 H 17.18 -10.22 H 15.69 -10.95 C:114 17.61 -6.33 C:120 20.18 -12.94 O 17.61 -14.81 O 12.04 -11.16 O 12.50 -8.16 C:66 13.44 -11.16 C:36 18.97 -8.48 C:31 19.31 -9.94 C:38 15.03 -7.64 O 16.44 -12.49 C:148 17.61 -7.82 C:170 17.61 -13.33 C:140 18.79 -12.49 C:76 13.85 -8.55 C:53 14.34 -9.94 C:43 16.28 -8.48 C:48 18.36 -11.09 C:86 16.89 -11.16 C:46 15.95 -9.94 20 1 -2 21 2 -2 22 3 -1 23 4 -2 5 15 2 6 17 2 7 16 2 8 10 1 18 9 -1 19 10 -2 11 12 1 11 15 1 12 21 1 13 18 1 13 20 1 14 16 1 14 22 1 15 20 1 16 17 1 17 21 1 18 19 1 19 23 1 20 23 1 21 22 1 22 23 1', 'C15H20O4', 264.19, 'C', 'ph65_2337_2', 3212, '', '', '1', 1, NULL, NULL),
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