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
(12413, 'Lanceocrepidiaside F', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:7]45[CH2:8][CH2:9][CH:10]([CH3:14])[C:1]3(O)[C:2](=O)[CH:3]=[C:4]([CH2:15]O[C@@H:101]2O[C@H:105]([CH2:106]O[C:106001](=O)[CH2:106002][c:106003]1[cH:106004][cH:106005][c:106006](O)[cH:106007][cH:106008]1)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[C@:5]3([H])[C@@:6]4([H])O[C:12](=O)[C:11]5=[CH2:13]', '[H][C@@]45CCC(C)C3(O)C(=O)C=C(CO[C@@H]2O[C@H](COC(=O)Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H]2O)[C@]3([H])[C@@]4([H])OC(=O)C5=C', '[H][C@@:45]45[CH2:25][CH2:28][CH:40]([CH3:15])[C:82]3(O)[C:210](=O)[CH:128]=[C:177]([CH2:69]O[C@@H:104]2O[C@H:75]([CH2:65]O[C:125](=O)[CH2:131][c:116]1[cH:158][cH:116][c:131](O)[cH:40][cH:172]1)[C@@H:71](O)[C@H:78](O)[C@H:75]2O)[C@:59]3([H])[C@@:82]4([H])O[C:170](=O)[C:140]5=[CH2:120]', '44 48 H 24.26 -9.77 H 23.40 -9.77 H 21.92 -10.50 C:13 26.38 -12.47 C:14 23.83 -5.91 O 11.09 -12.04 O 21.27 -5.81 O 23.83 -14.33 O 5.84 -8.98 O 17.67 -15.30 O 14.94 -14.94 O 19.37 -13.06 O 22.82 -6.67 C:3 20.10 -8.11 C:106005 8.06 -8.03 C:106007 7.78 -10.43 C:106004 9.45 -8.20 C:106008 9.16 -10.60 C:15 19.69 -10.67 C:9 25.18 -8.03 C:8 25.52 -9.48 C:106 13.85 -12.37 C:106002 11.38 -9.64 O 13.31 -11.09 O 18.30 -10.50 O 22.67 -12.04 O 16.08 -11.44 C:106001 11.93 -10.92 C:11 25.00 -12.04 C:2 21.27 -7.21 C:12 23.83 -12.89 C:4 20.58 -9.48 C:106006 7.23 -9.15 C:106003 10.00 -9.48 C:10 23.83 -7.39 C:103 17.15 -14.00 C:104 15.78 -13.82 C:102 17.99 -12.89 C:105 15.23 -12.54 C:101 17.45 -11.61 C:7 24.57 -10.60 C:6 23.10 -10.67 C:5 22.18 -9.48 C:1 22.51 -8.03 41 1 -2 42 2 -1 43 3 -2 4 29 2 5 35 1 6 28 2 7 30 2 8 31 2 9 33 1 36 10 -1 37 11 -2 38 12 -2 13 44 1 14 30 1 14 32 2 15 17 1 15 33 2 16 18 2 16 33 1 17 34 2 18 34 1 19 25 1 19 32 1 20 21 1 20 35 1 21 41 1 22 24 1 39 22 -1 23 28 1 23 34 1 24 28 1 40 25 -1 26 31 1 26 42 1 27 39 1 27 40 1 29 31 1 29 41 1 30 44 1 32 43 1 35 44 1 36 37 1 36 38 1 37 39 1 38 40 1 41 42 1 42 43 1 43 44 1', '44 48 H 24.26 -9.77 H 23.40 -9.77 H 21.92 -10.50 C 26.38 -12.47 C 23.83 -5.91 O 11.09 -12.04 O 21.27 -5.81 O 23.83 -14.33 O 5.84 -8.98 O 17.67 -15.30 O 14.94 -14.94 O 19.37 -13.06 O 22.82 -6.67 C 20.10 -8.11 C 8.06 -8.03 C 7.78 -10.43 C 9.45 -8.20 C 9.16 -10.60 C 19.69 -10.67 C 25.18 -8.03 C 25.52 -9.48 C 13.85 -12.37 C 11.38 -9.64 O 13.31 -11.09 O 18.30 -10.50 O 22.67 -12.04 O 16.08 -11.44 C 11.93 -10.92 C 25.00 -12.04 C 21.27 -7.21 C 23.83 -12.89 C 20.58 -9.48 C 7.23 -9.15 C 10.00 -9.48 C 23.83 -7.39 C 17.15 -14.00 C 15.78 -13.82 C 17.99 -12.89 C 15.23 -12.54 C 17.45 -11.61 C 24.57 -10.60 C 23.10 -10.67 C 22.18 -9.48 C 22.51 -8.03 41 1 -2 42 2 -1 43 3 -2 4 29 2 5 35 1 6 28 2 7 30 2 8 31 2 9 33 1 36 10 -1 37 11 -2 38 12 -2 13 44 1 14 30 1 14 32 2 15 17 1 15 33 2 16 18 2 16 33 1 17 34 2 18 34 1 19 25 1 19 32 1 20 21 1 20 35 1 21 41 1 22 24 1 39 22 -1 23 28 1 23 34 1 24 28 1 40 25 -1 26 31 1 26 42 1 27 39 1 27 40 1 29 31 1 29 41 1 30 44 1 32 43 1 35 44 1 36 37 1 36 38 1 37 39 1 38 40 1 41 42 1 42 43 1 43 44 1', '44 48 H 24.26 -9.77 H 23.40 -9.77 H 21.92 -10.50 C:120 26.38 -12.47 C:15 23.83 -5.91 O 11.09 -12.04 O 21.27 -5.81 O 23.83 -14.33 O 5.84 -8.98 O 17.67 -15.30 O 14.94 -14.94 O 19.37 -13.06 O 22.82 -6.67 C:128 20.10 -8.11 C:116 8.06 -8.03 C:40 7.78 -10.43 C:158 9.45 -8.20 C:172 9.16 -10.60 C:69 19.69 -10.67 C:28 25.18 -8.03 C:25 25.52 -9.48 C:65 13.85 -12.37 C:131 11.38 -9.64 O 13.31 -11.09 O 18.30 -10.50 O 22.67 -12.04 O 16.08 -11.44 C:125 11.93 -10.92 C:140 25.00 -12.04 C:210 21.27 -7.21 C:170 23.83 -12.89 C:177 20.58 -9.48 C:131 7.23 -9.15 C:116 10.00 -9.48 C:40 23.83 -7.39 C:78 17.15 -14.00 C:71 15.78 -13.82 C:75 17.99 -12.89 C:75 15.23 -12.54 C:104 17.45 -11.61 C:45 24.57 -10.60 C:82 23.10 -10.67 C:59 22.18 -9.48 C:82 22.51 -8.03 41 1 -2 42 2 -1 43 3 -2 4 29 2 5 35 1 6 28 2 7 30 2 8 31 2 9 33 1 36 10 -1 37 11 -2 38 12 -2 13 44 1 14 30 1 14 32 2 15 17 1 15 33 2 16 18 2 16 33 1 17 34 2 18 34 1 19 25 1 19 32 1 20 21 1 20 35 1 21 41 1 22 24 1 39 22 -1 23 28 1 23 34 1 24 28 1 40 25 -1 26 31 1 26 42 1 27 39 1 27 40 1 29 31 1 29 41 1 30 44 1 32 43 1 35 44 1 36 37 1 36 38 1 37 39 1 38 40 1 41 42 1 42 43 1 43 44 1', 'C29H34O12', 574.327, 'P', 'ph66_727_6', 3213, '', '', '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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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
(12425, '45-Hydroxy-46,47-dinoryessotoxin', '', 'Polyketides', 'Polycyclic-ethers', '', '[H][C@:16]7%11[CH2:17][CH2:18][C@@:19]6([CH3:49])O[C@@:23]5([CH3:50])[CH2:24][CH2:25][C@H:26]([CH3:51])[C@@:27]4([H])O[C@@:31]3([H])[C@@H:32](O)[C@@:33]2([CH3:52])O[C@@:37]1([H])[CH2:38][C:39](=[CH2:53])[C@@:40]([H])([C@@:41]([CH3:54])(O)[CH:42]=[CH:43][C:44](=[CH2:55])[CH2:45]O)O[C@:36]1([H])[CH2:35][C@:34]2([H])O[C@:30]3([H])[CH2:29][C@:28]4([H])O[C@:22]5([H])[CH2:21][C@:20]6([H])O[C@:15]7([H])[CH2:14][C@:13]%10([H])O[C@:9]9([H])[CH2:8][C@:7]8([H])O[C@:3]([CH3:48])([CH2:2][CH2:1]OS(=O)(=O)O)[C@@H:4](OS(=O)(=O)O)[CH2:5][C@@:6]8([H])O[C@@:10]9([H])[CH2:11][C@@:12]%10([H])O%11', 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-8.74 C:79 8.03 -20.62 C:81 15.71 -19.16 C:78 13.14 -20.62 C:79 10.59 -20.62 C:78 13.14 -19.16 C:78 10.59 -19.16 C:73 25.26 -8.27 C:71 8.03 -19.16 C:84 22.60 -15.51 C:74 23.50 -13.10 C:83 18.35 -18.63 C:88 20.75 -17.56 C:74 24.35 -10.62 C:79 25.84 -4.33 C:85 26.13 -5.82 C:90 24.00 -16.03 C:79 24.89 -13.59 C:77 5.41 -19.16 C:77 21.38 -18.89 C:79 19.04 -19.98 C:79 25.74 -11.14 S -0.68 -18.47 S 4.20 -22.68 91 1 -1 92 2 -1 93 3 -1 94 4 -2 95 5 -1 96 6 -1 97 7 -2 98 8 -2 99 9 -2 100 10 -2 101 11 -2 102 12 -2 103 13 -2 104 14 -2 105 15 -2 107 16 -1 108 17 -1 109 18 -1 19 40 2 20 78 2 21 79 2 80 22 -1 106 23 -1 110 24 -2 111 25 -1 112 26 -1 113 27 -1 28 114 2 29 114 2 30 115 2 31 115 2 32 45 1 81 33 -1 82 34 -1 83 35 -2 84 36 -2 106 37 -2 38 114 1 39 115 1 40 44 1 41 42 2 41 78 1 42 106 1 43 46 1 43 48 1 44 78 1 85 45 -2 46 62 1 47 50 1 47 80 1 110 48 -1 49 51 1 49 91 1 50 111 1 51 112 1 52 61 1 86 52 -2 53 79 1 53 92 1 54 87 1 54 93 1 55 94 1 55 97 1 56 95 1 56 96 1 57 98 1 57 100 1 58 99 1 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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
(12430, 'Okadaic acid', '', 'Polyketides', 'Polycyclic-ethers', '', '[CH2:41]=[C:25]5[C@@H:24](O)[C@@H:23]4O[C@:19]3([CH2:18][CH2:17][C@H:16]([CH:15]=[CH:14][C@@H:13]([CH3:42])[C@@H:12]2[CH2:11][C:10]([CH3:43])=[CH:9][C@@:8]1(O[C@H:4]([CH2:3][C@@:2]([CH3:44])(O)[C:1](=O)O)[CH2:5][CH2:6][C@H:7]1O)O2)O3)[CH2:20][CH2:21][CH:22]4O[C@@H:26]5[C@@H:27](O)[CH2:28][C@H:29]([CH3:40])[CH:30]7O[C@@:34]6([CH2:35][CH2:36][CH2:37][CH2:38]O6)[CH2:33][CH2:32][C@H:31]7[CH3:39]', 'C=C5[C@@H](O)[C@@H]4O[C@]3(CC[C@H](C=C[C@@H](C)[C@@H]2CC(C)=C[C@@]1(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]1O)O2)O3)CCC4O[C@@H]5[C@@H](O)C[C@H](C)C7O[C@@]6(CCCCO6)CC[C@H]7C', '[CH2:16]=[C:145]5[C@@H:71](O)[C@@H:77]4O[C@:106]3([CH2:37][CH2:31][C@H:79]([CH:131]=[CH:136][C@@H:42]([CH3:113])[C@@H:72]2[CH2:33][C:139]([CH3:16])=[CH:122][C@@:97]1(O[C@H:69]([CH2:43][C@@:77]([CH3:11])(O)[C:177](=O)O)[CH2:32][CH2:33][C@H:72]1O)O2)O3)[CH2:26][CH2:27][CH:70]4O[C@@H:85]5[C@@H:65](O)[CH2:35][C@H:31]([CH3:23])[CH:75]7O[C@@:96]6([CH2:25][CH2:36][CH2:19][CH2:60]O6)[CH2:30][CH2:27][C@H:27]7[CH3:27]', '57 63 C:41 23.37 -9.87 C:43 8.91 -7.14 C:42 11.32 -12.77 C:39 25.79 -9.87 C:40 25.79 -14.04 C:44 3.58 -11.89 O 1.65 -8.58 O 0.45 -10.67 O 23.37 -14.04 O 8.91 -12.77 O 20.96 -8.58 O 2.18 -11.89 C:14 12.49 -10.67 C:15 13.71 -11.32 C:9 7.71 -9.22 C:37 31.84 -13.34 C:36 30.61 -14.04 C:38 31.84 -11.97 C:32 28.17 -9.87 C:6 6.51 -12.77 C:17 15.31 -9.22 C:5 5.29 -12.07 C:21 18.53 -12.77 C:35 29.40 -13.34 C:33 29.40 -10.67 C:18 16.93 -9.22 C:20 17.33 -11.97 C:11 10.07 -9.22 C:28 24.57 -11.97 C:3 4.08 -9.97 O 30.61 -11.32 O 20.96 -12.77 O 16.11 -11.32 O 6.51 -9.97 O 8.91 -11.32 O 28.17 -12.67 O 18.53 -9.87 C:10 8.91 -8.58 C:1 1.65 -9.97 C:25 22.16 -10.67 C:13 11.32 -11.32 C:31 26.97 -10.58 C:29 25.79 -12.77 C:27 23.37 -12.77 C:16 14.91 -10.67 C:7 7.71 -12.07 C:4 5.29 -10.67 C:24 20.96 -9.87 C:12 10.07 -10.67 C:22 19.75 -11.97 C:26 22.16 -11.97 C:30 26.97 -11.97 C:23 19.75 -10.67 C:2 2.87 -10.67 C:34 29.40 -11.97 C:19 17.33 -10.67 C:8 7.71 -10.67 1 40 2 2 38 1 41 3 -1 42 4 -2 43 5 -1 54 6 -2 7 39 2 8 39 1 44 9 -2 46 10 -2 48 11 -2 54 12 -1 13 14 2 13 41 1 14 45 1 15 38 2 15 57 1 16 17 1 16 18 1 17 24 1 18 31 1 19 25 1 19 42 1 20 22 1 20 46 1 21 26 1 21 45 1 22 47 1 23 27 1 23 50 1 55 24 -2 25 55 1 26 56 1 27 56 1 28 38 1 28 49 1 29 43 1 29 44 1 30 47 1 30 54 1 55 31 -1 32 50 1 51 32 -1 45 33 -1 56 33 -2 47 34 -1 34 57 1 49 35 -1 57 35 -2 36 52 1 36 55 1 53 37 -1 56 37 -1 39 54 1 40 48 1 40 51 1 41 49 1 42 52 1 43 52 1 44 51 1 46 57 1 48 53 1 50 53 1', '57 63 C 23.37 -9.87 C 8.91 -7.14 C 11.32 -12.77 C 25.79 -9.87 C 25.79 -14.04 C 3.58 -11.89 O 1.65 -8.58 O 0.45 -10.67 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43 1 29 44 1 30 47 1 30 54 1 55 31 -1 32 50 1 51 32 -1 45 33 -1 56 33 -2 47 34 -1 34 57 1 49 35 -1 57 35 -2 36 52 1 36 55 1 53 37 -1 56 37 -1 39 54 1 40 48 1 40 51 1 41 49 1 42 52 1 43 52 1 44 51 1 46 57 1 48 53 1 50 53 1', '57 63 C:16 23.37 -9.87 C:16 8.91 -7.14 C:113 11.32 -12.77 C:27 25.79 -9.87 C:23 25.79 -14.04 C:11 3.58 -11.89 O 1.65 -8.58 O 0.45 -10.67 O 23.37 -14.04 O 8.91 -12.77 O 20.96 -8.58 O 2.18 -11.89 C:136 12.49 -10.67 C:131 13.71 -11.32 C:122 7.71 -9.22 C:19 31.84 -13.34 C:36 30.61 -14.04 C:60 31.84 -11.97 C:27 28.17 -9.87 C:33 6.51 -12.77 C:31 15.31 -9.22 C:32 5.29 -12.07 C:27 18.53 -12.77 C:25 29.40 -13.34 C:30 29.40 -10.67 C:37 16.93 -9.22 C:26 17.33 -11.97 C:33 10.07 -9.22 C:35 24.57 -11.97 C:43 4.08 -9.97 O 30.61 -11.32 O 20.96 -12.77 O 16.11 -11.32 O 6.51 -9.97 O 8.91 -11.32 O 28.17 -12.67 O 18.53 -9.87 C:139 8.91 -8.58 C:177 1.65 -9.97 C:145 22.16 -10.67 C:42 11.32 -11.32 C:27 26.97 -10.58 C:31 25.79 -12.77 C:65 23.37 -12.77 C:79 14.91 -10.67 C:72 7.71 -12.07 C:69 5.29 -10.67 C:71 20.96 -9.87 C:72 10.07 -10.67 C:70 19.75 -11.97 C:85 22.16 -11.97 C:75 26.97 -11.97 C:77 19.75 -10.67 C:77 2.87 -10.67 C:96 29.40 -11.97 C:106 17.33 -10.67 C:97 7.71 -10.67 1 40 2 2 38 1 41 3 -1 42 4 -2 43 5 -1 54 6 -2 7 39 2 8 39 1 44 9 -2 46 10 -2 48 11 -2 54 12 -1 13 14 2 13 41 1 14 45 1 15 38 2 15 57 1 16 17 1 16 18 1 17 24 1 18 31 1 19 25 1 19 42 1 20 22 1 20 46 1 21 26 1 21 45 1 22 47 1 23 27 1 23 50 1 55 24 -2 25 55 1 26 56 1 27 56 1 28 38 1 28 49 1 29 43 1 29 44 1 30 47 1 30 54 1 55 31 -1 32 50 1 51 32 -1 45 33 -1 56 33 -2 47 34 -1 34 57 1 49 35 -1 57 35 -2 36 52 1 36 55 1 53 37 -1 56 37 -1 39 54 1 40 48 1 40 51 1 41 49 1 42 52 1 43 52 1 44 51 1 46 57 1 48 53 1 50 53 1', 'C44H68O13', 804.463, 'C', 'tt91_7437_1', 4356, '', '', '1', 1, NULL, NULL),
(12431, 'Okadaic acid methyl ester', '', 'Polyketides', 'Polycyclic-ethers', '', '[CH2:41]=[C:25]5[C@@H:24](O)[C@@H:23]4O[C@:19]3([CH2:18][CH2:17][C@H:16]([CH:15]=[CH:14][C@@H:13]([CH3:42])[C@@H:12]2[CH2:11][C:10]([CH3:43])=[CH:9][C@@:8]1(O[C@H:4]([CH2:3][C@@:2]([CH3:44])(O)[C:1](=O)O[CH3:1001])[CH2:5][CH2:6][C@H:7]1O)O2)O3)[CH2:20][CH2:21][CH:22]4O[C@@H:26]5[C@@H:27](O)[CH2:28][C@H:29]([CH3:40])[CH:30]7O[C@@:34]6([CH2:35][CH2:36][CH2:37][CH2:38]O6)[CH2:33][CH2:32][C@H:31]7[CH3:39]', 'C=C5[C@@H](O)[C@@H]4O[C@]3(CC[C@H](C=C[C@@H](C)[C@@H]2CC(C)=C[C@@]1(O[C@H](C[C@@](C)(O)C(=O)OC)CC[C@H]1O)O2)O3)CCC4O[C@@H]5[C@@H](O)C[C@H](C)C7O[C@@]6(CCCCO6)CC[C@H]7C', '[CH2:112]=[C:144]5[C@@H:71](O)[C@@H:76]4O[C@:106]3([CH2:37][CH2:31][C@H:79]([CH:131]=[CH:135][C@@H:42]([CH3:16])[C@@H:71]2[CH2:33][C:139]([CH3:23])=[CH:122][C@@:96]1(O[C@H:69]([CH2:44][C@@:76]([CH3:28])(O)[C:177](=O)O[CH3:53])[CH2:32][CH2:27][C@H:72]1O)O2)O3)[CH2:32][CH2:26][CH:70]4O[C@@H:85]5[C@@H:65](O)[CH2:35][C@H:31]([CH3:16])[CH:75]7O[C@@:96]6([CH2:36][CH2:19][CH2:25][CH2:60]O6)[CH2:30][CH2:27][C@H:27]7[CH3:11]', '58 64 C:41 29.58 -18.27 C:1001 5.45 -18.37 C:43 15.12 -15.54 C:42 17.53 -21.17 C:39 32.00 -18.27 C:40 32.00 -22.44 C:44 9.79 -20.29 O 7.86 -16.98 O 29.58 -22.44 O 15.12 -21.17 O 27.17 -16.98 O 8.39 -20.29 C:14 18.70 -19.07 C:15 19.92 -19.72 C:9 13.92 -17.62 C:37 38.05 -21.74 C:36 36.82 -22.44 C:38 38.05 -20.37 C:32 34.38 -18.27 C:6 12.72 -21.17 C:17 21.52 -17.62 C:5 11.50 -20.47 C:21 24.74 -21.17 C:35 35.61 -21.74 C:33 35.61 -19.07 C:18 23.14 -17.62 C:20 23.54 -20.37 C:11 16.28 -17.62 C:28 30.78 -20.37 C:3 10.29 -18.37 O 6.66 -19.07 O 36.82 -19.72 O 27.17 -21.17 O 22.32 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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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'tox47_920_3', 4359, '', '', '1', 1, NULL, NULL),
(12439, 'Belizeanolide', '', 'Polyketides', 'Macrolides', '', '[CH2:81]=[C:3]2[CH2:2][C:1](=O)O[CH:53]([C@H:54]1[CH2:55][C@H:56](O)[C@@:57]([CH3:69])([CH:58](O)[CH2:59][C:60](=[CH2:68])[C:61](=[CH2:67])[CH2:62][CH:63](O)[CH2:64][CH:65]([CH3:66])O)O1)[CH:52]=[CH:51][CH:50](O)[CH2:49][CH:48]([CH3:70])[CH2:47][CH:46]([CH3:71])[CH2:45][C:44](=O)[CH:43](O)[CH2:42][CH2:41][CH:40]([CH3:72])[CH2:39][C@H:38](O)[C@H:37]4O[C@H:34]([CH2:33][C:32](=[CH2:73])[CH2:31][C:30](=[CH2:74])[CH:29](O)[CH:28]=[CH:27][CH2:26][CH2:25][CH:24](O)[CH2:23][CH:22]([CH3:75])[C@@H:21]3[CH2:20][CH2:19][C@H:18]([CH2:17][CH:16]([CH3:76])[CH:15](O)[CH2:14][C:13]([CH3:77])=[CH:12][C@@H:11](O)[C@H:10]([CH3:78])[C@H:9](O)[CH2:8][C:7](=[CH2:79])[CH2:6][CH:5]([CH3:80])[CH2:4]2)O3)[C@H:35](O)[C@@H:36]4O', 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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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(12467, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Maalianes', '[H][C@:7]23[CH2:8][CH2:9][C@@:10]1([CH3:14])[C@@H:1](O)[CH2:2][CH:3]=[C:4]([CH3:15])[C@:5]1([H])[C@@:6]2([H])[C@@:11]3([CH3:12])[CH3:13]', '[H][C@]23CC[C@@]1(C)[C@@H](O)CC=C(C)[C@]1([H])[C@@]2([H])[C@@]3(C)C', '[H][C@:20]23[CH2:16][CH2:32][C@@:36]1([CH3:18])[C@@H:74](O)[CH2:32][CH:116]=[C:136]([CH3:21])[C@:35]1([H])[C@@:22]2([H])[C@@:18]3([CH3:29])[CH3:16]', '19 21 H 19.07 -11.11 H 15.53 -11.97 H 16.35 -12.52 C:15 14.21 -13.12 C:12 19.30 -13.12 C:13 18.04 -13.83 C:14 15.53 -7.98 O 14.21 -7.31 C:3 12.95 -10.92 C:2 12.95 -9.43 C:8 18.04 -9.43 C:9 16.76 -8.71 C:4 14.21 -11.65 C:1 14.21 -8.71 C:11 18.04 -12.37 C:7 18.04 -10.92 C:5 15.53 -10.92 C:10 15.53 -9.43 C:6 16.76 -11.65 16 1 -1 17 2 -2 19 3 -1 4 13 1 15 5 -1 6 15 1 18 7 -1 14 8 -2 9 10 1 9 13 2 10 14 1 11 12 1 11 16 1 12 18 1 13 17 1 14 18 1 15 16 1 15 19 1 16 19 1 17 18 1 17 19 1', '19 21 H 19.07 -11.11 H 15.53 -11.97 H 16.35 -12.52 C 14.21 -13.12 C 19.30 -13.12 C 18.04 -13.83 C 15.53 -7.98 O 14.21 -7.31 C 12.95 -10.92 C 12.95 -9.43 C 18.04 -9.43 C 16.76 -8.71 C 14.21 -11.65 C 14.21 -8.71 C 18.04 -12.37 C 18.04 -10.92 C 15.53 -10.92 C 15.53 -9.43 C 16.76 -11.65 16 1 -1 17 2 -2 19 3 -1 4 13 1 15 5 -1 6 15 1 18 7 -1 14 8 -2 9 10 1 9 13 2 10 14 1 11 12 1 11 16 1 12 18 1 13 17 1 14 18 1 15 16 1 15 19 1 16 19 1 17 18 1 17 19 1', '19 21 H 19.07 -11.11 H 15.53 -11.97 H 16.35 -12.52 C:21 14.21 -13.12 C:29 19.30 -13.12 C:16 18.04 -13.83 C:18 15.53 -7.98 O 14.21 -7.31 C:116 12.95 -10.92 C:32 12.95 -9.43 C:16 18.04 -9.43 C:32 16.76 -8.71 C:136 14.21 -11.65 C:74 14.21 -8.71 C:18 18.04 -12.37 C:20 18.04 -10.92 C:35 15.53 -10.92 C:36 15.53 -9.43 C:22 16.76 -11.65 16 1 -1 17 2 -2 19 3 -1 4 13 1 15 5 -1 6 15 1 18 7 -1 14 8 -2 9 10 1 9 13 2 10 14 1 11 12 1 11 16 1 12 18 1 13 17 1 14 18 1 15 16 1 15 19 1 16 19 1 17 18 1 17 19 1', 'C15H24O', 220.184, 'C', 'np04_577_2', 3228, '', '', '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
(12468, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Aromadendranes', '[H][C@:1]12[CH2:2][CH2:3][C:4](=[CH2:15])[C@:5]1([H])[C@:6]3([H])[C@:7]([H])([CH2:8][CH2:9][C@@:10]2([CH3:14])O)[C@:11]3([CH3:12])[CH3:13]', '[H][C@]12CCC(=C)[C@]1([H])[C@]3([H])[C@]([H])(CC[C@@]2(C)O)[C@]3(C)C', '[H][C@:57]12[CH2:26][CH2:30][C:158](=[CH2:103])[C@:42]1([H])[C@:28]3([H])[C@:28]([H])([CH2:19][CH2:39][C@@:75]2([CH3:31])O)[C@:19]3([CH3:29])[CH3:16]', '20 22 H 15.44 -8.30 H 19.08 -11.89 H 15.44 -11.71 H 15.95 -12.37 C:15 13.53 -12.63 C:14 17.12 -7.04 C:12 18.87 -13.68 C:13 16.80 -14.13 O 15.73 -7.31 C:3 13.15 -10.00 C:2 14.00 -8.80 C:8 18.76 -10.09 C:9 18.14 -8.75 C:4 14.00 -11.22 C:1 15.44 -9.30 C:7 18.09 -11.43 C:10 16.67 -8.36 C:11 17.60 -12.85 C:5 15.44 -10.78 C:6 16.60 -11.71 15 1 -1 16 2 -1 19 3 -2 20 4 -1 5 14 2 17 6 -1 18 7 -1 18 8 -2 17 9 -2 10 11 1 10 14 1 11 15 1 12 13 1 12 16 1 13 17 1 14 19 1 15 17 1 15 19 1 16 18 1 16 20 1 18 20 1 19 20 1', '20 22 H 15.44 -8.30 H 19.08 -11.89 H 15.44 -11.71 H 15.95 -12.37 C 13.53 -12.63 C 17.12 -7.04 C 18.87 -13.68 C 16.80 -14.13 O 15.73 -7.31 C 13.15 -10.00 C 14.00 -8.80 C 18.76 -10.09 C 18.14 -8.75 C 14.00 -11.22 C 15.44 -9.30 C 18.09 -11.43 C 16.67 -8.36 C 17.60 -12.85 C 15.44 -10.78 C 16.60 -11.71 15 1 -1 16 2 -1 19 3 -2 20 4 -1 5 14 2 17 6 -1 18 7 -1 18 8 -2 17 9 -2 10 11 1 10 14 1 11 15 1 12 13 1 12 16 1 13 17 1 14 19 1 15 17 1 15 19 1 16 18 1 16 20 1 18 20 1 19 20 1', '20 22 H 15.44 -8.30 H 19.08 -11.89 H 15.44 -11.71 H 15.95 -12.37 C:103 13.53 -12.63 C:31 17.12 -7.04 C:29 18.87 -13.68 C:16 16.80 -14.13 O 15.73 -7.31 C:30 13.15 -10.00 C:26 14.00 -8.80 C:19 18.76 -10.09 C:39 18.14 -8.75 C:158 14.00 -11.22 C:57 15.44 -9.30 C:28 18.09 -11.43 C:75 16.67 -8.36 C:19 17.60 -12.85 C:42 15.44 -10.78 C:28 16.60 -11.71 15 1 -1 16 2 -1 19 3 -2 20 4 -1 5 14 2 17 6 -1 18 7 -1 18 8 -2 17 9 -2 10 11 1 10 14 1 11 15 1 12 13 1 12 16 1 13 17 1 14 19 1 15 17 1 15 19 1 16 18 1 16 20 1 18 20 1 19 20 1', 'C15H24O', 220.192, 'C', 'np04_577_3', 3228, '', '', '1', 1, NULL, NULL),
(12469, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Aromadendranes', '[H][C@:1]13[CH2:2][CH2:3][C@@:4]([CH3:15])(O)[C@:5]1([H])[C@@:6]2([H])[C@@:11]([CH3:12])([CH3:13])[C@@:7]2([H])[CH2:8][CH2:9][C:10]3=O', '[H][C@]13CC[C@@](C)(O)[C@]1([H])[C@@]2([H])[C@@](C)(C)[C@@]2([H])CCC3=O', '[H][C@:58]13[CH2:21][CH2:41][C@@:80]([CH3:24])(O)[C@:50]1([H])[C@@:27]2([H])[C@@:19]([CH3:29])([CH3:16])[C@@:26]2([H])[CH2:20][CH2:44][C:211]3=O', '20 22 H 15.54 -8.32 H 19.19 -11.92 H 16.06 -12.41 H 15.54 -11.74 C:12 18.98 -13.72 C:13 16.91 -14.17 C:15 14.35 -12.64 O 16.53 -7.00 O 13.03 -12.17 C:9 18.25 -8.78 C:3 13.25 -10.03 C:8 18.87 -10.12 C:2 14.10 -8.83 C:10 16.78 -8.39 C:11 17.71 -12.89 C:4 14.10 -11.25 C:1 15.54 -9.33 C:7 18.20 -11.46 C:6 16.71 -11.74 C:5 15.54 -10.81 17 1 -1 18 2 -1 19 3 -1 20 4 -2 15 5 -1 15 6 -2 16 7 -1 8 14 2 16 9 -2 10 12 1 10 14 1 11 13 1 11 16 1 12 18 1 13 17 1 14 17 1 15 18 1 15 19 1 16 20 1 17 20 1 18 19 1 19 20 1', '20 22 H 15.54 -8.32 H 19.19 -11.92 H 16.06 -12.41 H 15.54 -11.74 C 18.98 -13.72 C 16.91 -14.17 C 14.35 -12.64 O 16.53 -7.00 O 13.03 -12.17 C 18.25 -8.78 C 13.25 -10.03 C 18.87 -10.12 C 14.10 -8.83 C 16.78 -8.39 C 17.71 -12.89 C 14.10 -11.25 C 15.54 -9.33 C 18.20 -11.46 C 16.71 -11.74 C 15.54 -10.81 17 1 -1 18 2 -1 19 3 -1 20 4 -2 15 5 -1 15 6 -2 16 7 -1 8 14 2 16 9 -2 10 12 1 10 14 1 11 13 1 11 16 1 12 18 1 13 17 1 14 17 1 15 18 1 15 19 1 16 20 1 17 20 1 18 19 1 19 20 1', '20 22 H 15.54 -8.32 H 19.19 -11.92 H 16.06 -12.41 H 15.54 -11.74 C:29 18.98 -13.72 C:16 16.91 -14.17 C:24 14.35 -12.64 O 16.53 -7.00 O 13.03 -12.17 C:44 18.25 -8.78 C:41 13.25 -10.03 C:20 18.87 -10.12 C:21 14.10 -8.83 C:211 16.78 -8.39 C:19 17.71 -12.89 C:80 14.10 -11.25 C:58 15.54 -9.33 C:26 18.20 -11.46 C:27 16.71 -11.74 C:50 15.54 -10.81 17 1 -1 18 2 -1 19 3 -1 20 4 -2 15 5 -1 15 6 -2 16 7 -1 8 14 2 16 9 -2 10 12 1 10 14 1 11 13 1 11 16 1 12 18 1 13 17 1 14 17 1 15 18 1 15 19 1 16 20 1 17 20 1 18 19 1 19 20 1', 'C14H22O2', 222.18, 'C', 'np04_577_4', 3228, '', '', '1', 1, NULL, NULL),
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(12488, '', '3a-Acetoxy-2a-[-(4 hydroxy-3 methoxyphenyl)-propanoyloxy]bicyclo-germacra-E1(10),4(12)-dien-5b-ol', 'Terpenoids', 'Sesquiterpenoids', 'Bicyclogermacranes', '[H][C@:7]23[CH2:8][CH2:9][C:10]([CH3:14])=[CH:1][C@@H:2](O[C:109](=O)[CH2:108][CH2:107][c:101]1[cH:106][cH:105][c:104](O)[c:103](O[CH3:103001])[cH:102]1)[C@@H:3](O[C:3001]([CH3:3002])=O)[C:4](=[CH2:15])[C@@H:5](O)[C@@:6]2([H])[C@:11]3([CH3:12])[CH3:13]', '[H][C@]23CCC(C)=C[C@@H](OC(=O)CCc1ccc(O)c(OC)c1)[C@@H](OC(C)=O)C(=C)[C@@H](O)[C@@]2([H])[C@]3(C)C', '[H][C@:29]23[CH2:27][CH2:37][C:144]([CH3:22])=[CH:117][C@@H:73](O[C:172](=O)[CH2:36][CH2:31][c:132]1[cH:121][cH:114][c:144](O)[c:147](O[CH3:56])[cH:111]1)[C@@H:78](O[C:172]([CH3:21])=O)[C:145](=[CH2:119])[C@@H:79](O)[C@@:29]2([H])[C@:19]3([CH3:29])[CH3:16]', '36 38 H 20.53 -16.63 H 17.70 -16.63 C:15 14.98 -16.05 C:103001 17.70 -4.98 C:3002 11.68 -13.74 C:14 19.05 -11.38 C:12 20.08 -18.32 C:13 18.01 -18.32 O 13.38 -15.46 O 14.02 -11.28 O 14.02 -2.89 O 16.86 -13.74 C:1 17.70 -13.46 C:106 12.81 -6.39 C:105 12.81 -4.98 C:102 15.35 -6.39 C:9 20.36 -13.46 C:108 15.35 -9.18 C:107 14.02 -8.49 C:8 20.53 -14.87 O 16.52 -4.27 O 14.02 -13.15 O 16.52 -11.28 C:3001 13.02 -14.12 C:10 19.05 -12.83 C:109 15.35 -10.58 C:4 15.85 -14.87 C:101 14.02 -7.09 C:104 14.02 -4.27 C:103 15.35 -4.98 C:2 16.52 -12.63 C:5 17.40 -14.87 C:3 15.35 -13.53 C:11 19.05 -17.29 C:7 19.77 -16.05 C:6 18.33 -16.05 35 1 -1 36 2 -1 3 27 2 4 21 1 5 24 1 6 25 1 34 7 -2 34 8 -1 9 24 2 10 26 2 11 29 1 32 12 -1 13 25 2 13 31 1 14 15 2 14 28 1 15 29 1 16 28 2 16 30 1 17 20 1 17 25 1 18 19 1 18 26 1 19 28 1 20 35 1 21 30 1 22 24 1 33 22 -2 23 26 1 31 23 -2 27 32 1 27 33 1 29 30 2 31 33 1 32 36 1 34 35 1 34 36 1 35 36 1', '36 38 H 20.53 -16.63 H 17.70 -16.63 C 14.98 -16.05 C 17.70 -4.98 C 11.68 -13.74 C 19.05 -11.38 C 20.08 -18.32 C 18.01 -18.32 O 13.38 -15.46 O 14.02 -11.28 O 14.02 -2.89 O 16.86 -13.74 C 17.70 -13.46 C 12.81 -6.39 C 12.81 -4.98 C 15.35 -6.39 C 20.36 -13.46 C 15.35 -9.18 C 14.02 -8.49 C 20.53 -14.87 O 16.52 -4.27 O 14.02 -13.15 O 16.52 -11.28 C 13.02 -14.12 C 19.05 -12.83 C 15.35 -10.58 C 15.85 -14.87 C 14.02 -7.09 C 14.02 -4.27 C 15.35 -4.98 C 16.52 -12.63 C 17.40 -14.87 C 15.35 -13.53 C 19.05 -17.29 C 19.77 -16.05 C 18.33 -16.05 35 1 -1 36 2 -1 3 27 2 4 21 1 5 24 1 6 25 1 34 7 -2 34 8 -1 9 24 2 10 26 2 11 29 1 32 12 -1 13 25 2 13 31 1 14 15 2 14 28 1 15 29 1 16 28 2 16 30 1 17 20 1 17 25 1 18 19 1 18 26 1 19 28 1 20 35 1 21 30 1 22 24 1 33 22 -2 23 26 1 31 23 -2 27 32 1 27 33 1 29 30 2 31 33 1 32 36 1 34 35 1 34 36 1 35 36 1', '36 38 H 20.53 -16.63 H 17.70 -16.63 C:119 14.98 -16.05 C:56 17.70 -4.98 C:21 11.68 -13.74 C:22 19.05 -11.38 C:29 20.08 -18.32 C:16 18.01 -18.32 O 13.38 -15.46 O 14.02 -11.28 O 14.02 -2.89 O 16.86 -13.74 C:117 17.70 -13.46 C:121 12.81 -6.39 C:114 12.81 -4.98 C:111 15.35 -6.39 C:37 20.36 -13.46 C:36 15.35 -9.18 C:31 14.02 -8.49 C:27 20.53 -14.87 O 16.52 -4.27 O 14.02 -13.15 O 16.52 -11.28 C:172 13.02 -14.12 C:144 19.05 -12.83 C:172 15.35 -10.58 C:145 15.85 -14.87 C:132 14.02 -7.09 C:144 14.02 -4.27 C:147 15.35 -4.98 C:73 16.52 -12.63 C:79 17.40 -14.87 C:78 15.35 -13.53 C:19 19.05 -17.29 C:29 19.77 -16.05 C:29 18.33 -16.05 35 1 -1 36 2 -1 3 27 2 4 21 1 5 24 1 6 25 1 34 7 -2 34 8 -1 9 24 2 10 26 2 11 29 1 32 12 -1 13 25 2 13 31 1 14 15 2 14 28 1 15 29 1 16 28 2 16 30 1 17 20 1 17 25 1 18 19 1 18 26 1 19 28 1 20 35 1 21 30 1 22 24 1 33 22 -2 23 26 1 31 23 -2 27 32 1 27 33 1 29 30 2 31 33 1 32 36 1 34 35 1 34 36 1 35 36 1', 'C27H36O7', 472.301, 'C', 'ph44_89_11 ', 3231, '', '', '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
(12489, 'Isoplagiochilide', '', 'Terpenoids', 'Sesquiterpenoids', 'Aromadendranes', '[H][C@:7]23[CH2:8][CH2:9][C:10]([CH3:14])=[C:1]1[C:2](=O)O[CH:3]=[C:4]([CH3:15])[C@:5]1([H])[C@@:6]2([H])[C@@:11]3([CH3:12])[CH3:13]', '[H][C@]23CCC(C)=C1C(=O)OC=C(C)[C@]1([H])[C@@]2([H])[C@@]3(C)C', '[H][C@:31]23[CH2:17][CH2:37][C:160]([CH3:24])=[C:116]1[C:162](=O)O[CH:133]=[C:122]([CH3:16])[C@:37]1([H])[C@@:21]2([H])[C@@:20]3([CH3:29])[CH3:16]', '20 22 H 19.14 -11.99 H 15.49 -11.81 H 16.02 -12.47 C:15 14.28 -12.94 C:14 16.42 -6.99 C:12 18.92 -13.79 C:13 16.84 -14.23 O 14.28 -7.32 C:3 13.07 -10.84 C:9 18.18 -8.83 C:8 18.81 -10.18 O 13.07 -9.42 C:4 14.28 -11.54 C:10 16.71 -8.45 C:2 14.28 -8.72 C:1 15.49 -9.38 C:11 17.64 -12.96 C:7 18.13 -11.53 C:5 15.49 -10.88 C:6 16.65 -11.84 18 1 -1 19 2 -2 20 3 -1 4 13 1 5 14 1 17 6 -1 17 7 -2 8 15 2 9 12 1 9 13 2 10 11 1 10 14 1 11 18 1 12 15 1 13 19 1 14 16 2 15 16 1 16 19 1 17 18 1 17 20 1 18 20 1 19 20 1', '20 22 H 19.14 -11.99 H 15.49 -11.81 H 16.02 -12.47 C 14.28 -12.94 C 16.42 -6.99 C 18.92 -13.79 C 16.84 -14.23 O 14.28 -7.32 C 13.07 -10.84 C 18.18 -8.83 C 18.81 -10.18 O 13.07 -9.42 C 14.28 -11.54 C 16.71 -8.45 C 14.28 -8.72 C 15.49 -9.38 C 17.64 -12.96 C 18.13 -11.53 C 15.49 -10.88 C 16.65 -11.84 18 1 -1 19 2 -2 20 3 -1 4 13 1 5 14 1 17 6 -1 17 7 -2 8 15 2 9 12 1 9 13 2 10 11 1 10 14 1 11 18 1 12 15 1 13 19 1 14 16 2 15 16 1 16 19 1 17 18 1 17 20 1 18 20 1 19 20 1', '20 22 H 19.14 -11.99 H 15.49 -11.81 H 16.02 -12.47 C:16 14.28 -12.94 C:24 16.42 -6.99 C:29 18.92 -13.79 C:16 16.84 -14.23 O 14.28 -7.32 C:133 13.07 -10.84 C:37 18.18 -8.83 C:17 18.81 -10.18 O 13.07 -9.42 C:122 14.28 -11.54 C:160 16.71 -8.45 C:162 14.28 -8.72 C:116 15.49 -9.38 C:20 17.64 -12.96 C:31 18.13 -11.53 C:37 15.49 -10.88 C:21 16.65 -11.84 18 1 -1 19 2 -2 20 3 -1 4 13 1 5 14 1 17 6 -1 17 7 -2 8 15 2 9 12 1 9 13 2 10 11 1 10 14 1 11 18 1 12 15 1 13 19 1 14 16 2 15 16 1 16 19 1 17 18 1 17 20 1 18 20 1 19 20 1', 'C15H20O2', 232.183, 'C', 'ph44_89_12', 3231, '', '', '1', 1, NULL, NULL),
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(12508, 'Dendrobiumane D', '', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[CH3:10][CH:8]([CH3:9])[C@H:4]1[C@@H:3]3O[C:15](=O)[C@H:5]1[C@@:6]2(O)[CH2:11][CH2:12][C@:13]([CH3:14])(O)[C@@:1]2([CH3:7])[C@H:2]3O', 'CC(C)[C@H]1[C@@H]3OC(=O)[C@H]1[C@@]2(O)CC[C@](C)(O)[C@@]2(C)[C@H]3O', '[CH3:21][CH:27]([CH3:22])[C@H:54]1[C@@H:82]3O[C:178](=O)[C@H:52]1[C@@:79]2(O)[CH2:37][CH2:37][C@:83]([CH3:27])(O)[C@@:55]2([CH3:24])[C@H:77]3O', '20 22 C:10 13.62 -13.11 C:9 12.41 -11.05 C:14 19.85 -8.32 C:7 17.52 -8.32 O 15.09 -13.52 O 16.36 -7.63 O 18.54 -7.92 O 17.52 -12.43 C:12 19.61 -10.38 C:11 18.82 -11.48 O 14.21 -10.61 C:15 15.09 -12.18 C:8 13.62 -11.74 C:2 16.36 -9.01 C:3 15.18 -9.69 C:5 16.36 -11.74 C:4 15.18 -11.05 C:13 18.82 -9.26 C:6 17.52 -11.05 C:1 17.52 -9.69 1 13 1 2 13 1 18 3 -2 20 4 -1 5 12 2 14 6 -2 18 7 -1 19 8 -1 9 10 1 9 18 1 10 19 1 11 12 1 15 11 -2 16 12 -2 17 13 -1 14 15 1 14 20 1 15 17 1 16 17 1 16 19 1 18 20 1 19 20 1', '20 22 C 13.62 -13.11 C 12.41 -11.05 C 19.85 -8.32 C 17.52 -8.32 O 15.09 -13.52 O 16.36 -7.63 O 18.54 -7.92 O 17.52 -12.43 C 19.61 -10.38 C 18.82 -11.48 O 14.21 -10.61 C 15.09 -12.18 C 13.62 -11.74 C 16.36 -9.01 C 15.18 -9.69 C 16.36 -11.74 C 15.18 -11.05 C 18.82 -9.26 C 17.52 -11.05 C 17.52 -9.69 1 13 1 2 13 1 18 3 -2 20 4 -1 5 12 2 14 6 -2 18 7 -1 19 8 -1 9 10 1 9 18 1 10 19 1 11 12 1 15 11 -2 16 12 -2 17 13 -1 14 15 1 14 20 1 15 17 1 16 17 1 16 19 1 18 20 1 19 20 1', '20 22 C:21 13.62 -13.11 C:22 12.41 -11.05 C:27 19.85 -8.32 C:24 17.52 -8.32 O 15.09 -13.52 O 16.36 -7.63 O 18.54 -7.92 O 17.52 -12.43 C:37 19.61 -10.38 C:37 18.82 -11.48 O 14.21 -10.61 C:178 15.09 -12.18 C:27 13.62 -11.74 C:77 16.36 -9.01 C:82 15.18 -9.69 C:52 16.36 -11.74 C:54 15.18 -11.05 C:83 18.82 -9.26 C:79 17.52 -11.05 C:55 17.52 -9.69 1 13 1 2 13 1 18 3 -2 20 4 -1 5 12 2 14 6 -2 18 7 -1 19 8 -1 9 10 1 9 18 1 10 19 1 11 12 1 15 11 -2 16 12 -2 17 13 -1 14 15 1 14 20 1 15 17 1 16 17 1 16 19 1 18 20 1 19 20 1', 'C15H24O5', 284.158, 'C', 'pm03_1136_4', 3236, '', '', '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
(12509, 'Dendrobiumane D', '', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[CH3:10][CH:8]([CH3:9])[C@H:4]1[C@@H:3]3O[C:15](=O)[C@H:5]1[C@@:6]2(O)[CH2:11][CH2:12][C@:13]([CH3:14])(O)[C@@:1]2([CH3:7])[C@H:2]3O', 'CC(C)[C@H]1[C@@H]3OC(=O)[C@H]1[C@@]2(O)CC[C@](C)(O)[C@@]2(C)[C@H]3O', '[CH3:21][CH:27]([CH3:22])[C@H:53]1[C@@H:83]3O[C:178](=O)[C@H:52]1[C@@:78]2(O)[CH2:36][CH2:37][C@:81]([CH3:27])(O)[C@@:54]2([CH3:24])[C@H:75]3O', '20 22 C:10 13.62 -13.11 C:9 12.41 -11.05 C:14 19.85 -8.32 C:7 17.52 -8.32 O 15.09 -13.52 O 16.36 -7.63 O 18.54 -7.92 O 17.52 -12.43 C:12 19.61 -10.38 C:11 18.82 -11.48 O 14.21 -10.61 C:15 15.09 -12.18 C:8 13.62 -11.74 C:2 16.36 -9.01 C:3 15.18 -9.69 C:5 16.36 -11.74 C:4 15.18 -11.05 C:13 18.82 -9.26 C:6 17.52 -11.05 C:1 17.52 -9.69 1 13 1 2 13 1 18 3 -2 20 4 -1 5 12 2 14 6 -2 18 7 -1 19 8 -1 9 10 1 9 18 1 10 19 1 11 12 1 15 11 -2 16 12 -2 17 13 -1 14 15 1 14 20 1 15 17 1 16 17 1 16 19 1 18 20 1 19 20 1', '20 22 C 13.62 -13.11 C 12.41 -11.05 C 19.85 -8.32 C 17.52 -8.32 O 15.09 -13.52 O 16.36 -7.63 O 18.54 -7.92 O 17.52 -12.43 C 19.61 -10.38 C 18.82 -11.48 O 14.21 -10.61 C 15.09 -12.18 C 13.62 -11.74 C 16.36 -9.01 C 15.18 -9.69 C 16.36 -11.74 C 15.18 -11.05 C 18.82 -9.26 C 17.52 -11.05 C 17.52 -9.69 1 13 1 2 13 1 18 3 -2 20 4 -1 5 12 2 14 6 -2 18 7 -1 19 8 -1 9 10 1 9 18 1 10 19 1 11 12 1 15 11 -2 16 12 -2 17 13 -1 14 15 1 14 20 1 15 17 1 16 17 1 16 19 1 18 20 1 19 20 1', '20 22 C:21 13.62 -13.11 C:22 12.41 -11.05 C:27 19.85 -8.32 C:24 17.52 -8.32 O 15.09 -13.52 O 16.36 -7.63 O 18.54 -7.92 O 17.52 -12.43 C:37 19.61 -10.38 C:36 18.82 -11.48 O 14.21 -10.61 C:178 15.09 -12.18 C:27 13.62 -11.74 C:75 16.36 -9.01 C:83 15.18 -9.69 C:52 16.36 -11.74 C:53 15.18 -11.05 C:81 18.82 -9.26 C:78 17.52 -11.05 C:54 17.52 -9.69 1 13 1 2 13 1 18 3 -2 20 4 -1 5 12 2 14 6 -2 18 7 -1 19 8 -1 9 10 1 9 18 1 10 19 1 11 12 1 15 11 -2 16 12 -2 17 13 -1 14 15 1 14 20 1 15 17 1 16 17 1 16 19 1 18 20 1 19 20 1', 'C15H24O5', 284.158, 'D', 'pm03_1136_4', 3236, '', '', '1', 1, NULL, NULL),
(12510, 'Dendrobiumane E', '', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@@:12]12O[C@:11]1([H])[C@:6]4(O)[C@@H:5]5[C:15](=O)O[C@H:3]([C@@H:2]3O[C:14](=O)[C@@:13]2(O)[C@@:1]34[CH3:7])[C@@H:4]5[CH:8]([CH3:9])[CH3:10]', '[H][C@@]12O[C@]1([H])[C@]4(O)[C@@H]5C(=O)O[C@H]([C@@H]3OC(=O)[C@@]2(O)[C@@]34C)[C@@H]5C(C)C', '[H][C@@:60]12O[C@:65]1([H])[C@:77]4(O)[C@@H:48]5[C:173](=O)O[C@H:78]([C@@H:83]3O[C:172](=O)[C@@:84]2(O)[C@@:50]34[CH3:21])[C@@H:50]5[CH:25]([CH3:22])[CH3:21]', '24 28 H 20.15 -10.16 H 18.23 -12.93 C:9 12.11 -11.53 C:10 13.33 -13.58 C:7 17.23 -8.77 O 14.79 -13.99 O 19.09 -7.14 O 19.70 -8.95 O 17.23 -12.93 O 13.89 -11.09 O 16.38 -8.13 O 19.92 -12.11 C:15 14.79 -12.65 C:14 18.10 -8.13 C:8 13.33 -12.22 C:3 14.87 -10.16 C:2 16.06 -9.47 C:5 16.06 -12.22 C:4 14.87 -11.53 C:12 19.32 -10.85 C:11 18.53 -11.96 C:1 17.23 -10.16 C:13 18.53 -9.73 C:6 17.23 -11.53 20 1 -1 21 2 -1 3 15 1 4 15 1 22 5 -1 6 13 2 7 14 2 23 8 -1 24 9 -1 10 13 1 16 10 -2 11 14 1 17 11 -2 12 20 1 12 21 1 18 13 -2 14 23 1 19 15 -1 16 17 1 16 19 1 17 22 1 18 19 1 18 24 1 20 21 1 20 23 1 21 24 1 22 23 1 22 24 1', '24 28 H 20.15 -10.16 H 18.23 -12.93 C 12.11 -11.53 C 13.33 -13.58 C 17.23 -8.77 O 14.79 -13.99 O 19.09 -7.14 O 19.70 -8.95 O 17.23 -12.93 O 13.89 -11.09 O 16.38 -8.13 O 19.92 -12.11 C 14.79 -12.65 C 18.10 -8.13 C 13.33 -12.22 C 14.87 -10.16 C 16.06 -9.47 C 16.06 -12.22 C 14.87 -11.53 C 19.32 -10.85 C 18.53 -11.96 C 17.23 -10.16 C 18.53 -9.73 C 17.23 -11.53 20 1 -1 21 2 -1 3 15 1 4 15 1 22 5 -1 6 13 2 7 14 2 23 8 -1 24 9 -1 10 13 1 16 10 -2 11 14 1 17 11 -2 12 20 1 12 21 1 18 13 -2 14 23 1 19 15 -1 16 17 1 16 19 1 17 22 1 18 19 1 18 24 1 20 21 1 20 23 1 21 24 1 22 23 1 22 24 1', '24 28 H 20.15 -10.16 H 18.23 -12.93 C:22 12.11 -11.53 C:21 13.33 -13.58 C:21 17.23 -8.77 O 14.79 -13.99 O 19.09 -7.14 O 19.70 -8.95 O 17.23 -12.93 O 13.89 -11.09 O 16.38 -8.13 O 19.92 -12.11 C:173 14.79 -12.65 C:172 18.10 -8.13 C:25 13.33 -12.22 C:78 14.87 -10.16 C:83 16.06 -9.47 C:48 16.06 -12.22 C:50 14.87 -11.53 C:60 19.32 -10.85 C:65 18.53 -11.96 C:50 17.23 -10.16 C:84 18.53 -9.73 C:77 17.23 -11.53 20 1 -1 21 2 -1 3 15 1 4 15 1 22 5 -1 6 13 2 7 14 2 23 8 -1 24 9 -1 10 13 1 16 10 -2 11 14 1 17 11 -2 12 20 1 12 21 1 18 13 -2 14 23 1 19 15 -1 16 17 1 16 19 1 17 22 1 18 19 1 18 24 1 20 21 1 20 23 1 21 24 1 22 23 1 22 24 1', 'C15H18O7', 310.172, 'C', 'pm03_1136_5', 3236, '', '', '1', 1, NULL, NULL),
(12511, 'Dendrobiumane E', '', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@@:12]12O[C@:11]1([H])[C@:6]4(O)[C@@H:5]5[C:15](=O)O[C@H:3]([C@@H:2]3O[C:14](=O)[C@@:13]2(O)[C@@:1]34[CH3:7])[C@@H:4]5[CH:8]([CH3:9])[CH3:10]', '[H][C@@]12O[C@]1([H])[C@]4(O)[C@@H]5C(=O)O[C@H]([C@@H]3OC(=O)[C@@]2(O)[C@@]34C)[C@@H]5C(C)C', '[H][C@@:58]12O[C@:63]1([H])[C@:75]4(O)[C@@H:49]5[C:174](=O)O[C@H:78]([C@@H:83]3O[C:174](=O)[C@@:82]2(O)[C@@:50]34[CH3:21])[C@@H:49]5[CH:25]([CH3:22])[CH3:21]', '24 28 H 20.15 -10.16 H 18.23 -12.93 C:9 12.11 -11.53 C:10 13.33 -13.58 C:7 17.23 -8.77 O 14.79 -13.99 O 19.09 -7.14 O 19.70 -8.95 O 17.23 -12.93 O 13.89 -11.09 O 16.38 -8.13 O 19.92 -12.11 C:15 14.79 -12.65 C:14 18.10 -8.13 C:8 13.33 -12.22 C:3 14.87 -10.16 C:2 16.06 -9.47 C:5 16.06 -12.22 C:4 14.87 -11.53 C:12 19.32 -10.85 C:11 18.53 -11.96 C:1 17.23 -10.16 C:13 18.53 -9.73 C:6 17.23 -11.53 20 1 -1 21 2 -1 3 15 1 4 15 1 22 5 -1 6 13 2 7 14 2 23 8 -1 24 9 -1 10 13 1 16 10 -2 11 14 1 17 11 -2 12 20 1 12 21 1 18 13 -2 14 23 1 19 15 -1 16 17 1 16 19 1 17 22 1 18 19 1 18 24 1 20 21 1 20 23 1 21 24 1 22 23 1 22 24 1', '24 28 H 20.15 -10.16 H 18.23 -12.93 C 12.11 -11.53 C 13.33 -13.58 C 17.23 -8.77 O 14.79 -13.99 O 19.09 -7.14 O 19.70 -8.95 O 17.23 -12.93 O 13.89 -11.09 O 16.38 -8.13 O 19.92 -12.11 C 14.79 -12.65 C 18.10 -8.13 C 13.33 -12.22 C 14.87 -10.16 C 16.06 -9.47 C 16.06 -12.22 C 14.87 -11.53 C 19.32 -10.85 C 18.53 -11.96 C 17.23 -10.16 C 18.53 -9.73 C 17.23 -11.53 20 1 -1 21 2 -1 3 15 1 4 15 1 22 5 -1 6 13 2 7 14 2 23 8 -1 24 9 -1 10 13 1 16 10 -2 11 14 1 17 11 -2 12 20 1 12 21 1 18 13 -2 14 23 1 19 15 -1 16 17 1 16 19 1 17 22 1 18 19 1 18 24 1 20 21 1 20 23 1 21 24 1 22 23 1 22 24 1', '24 28 H 20.15 -10.16 H 18.23 -12.93 C:22 12.11 -11.53 C:21 13.33 -13.58 C:21 17.23 -8.77 O 14.79 -13.99 O 19.09 -7.14 O 19.70 -8.95 O 17.23 -12.93 O 13.89 -11.09 O 16.38 -8.13 O 19.92 -12.11 C:174 14.79 -12.65 C:174 18.10 -8.13 C:25 13.33 -12.22 C:78 14.87 -10.16 C:83 16.06 -9.47 C:49 16.06 -12.22 C:49 14.87 -11.53 C:58 19.32 -10.85 C:63 18.53 -11.96 C:50 17.23 -10.16 C:82 18.53 -9.73 C:75 17.23 -11.53 20 1 -1 21 2 -1 3 15 1 4 15 1 22 5 -1 6 13 2 7 14 2 23 8 -1 24 9 -1 10 13 1 16 10 -2 11 14 1 17 11 -2 12 20 1 12 21 1 18 13 -2 14 23 1 19 15 -1 16 17 1 16 19 1 17 22 1 18 19 1 18 24 1 20 21 1 20 23 1 21 24 1 22 23 1 22 24 1', 'C15H18O7', 310.172, 'D', 'pm03_1136_5', 3236, '', '', '1', 1, NULL, NULL),
(12512, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@:6]1([C:7](=[CH2:14])[CH2:8][CH2:9][CH:10]=[C:11]([CH3:12])[CH3:13])[CH2:5][C@@H:4](O)[C@:3]([CH3:15])(O)[C@@H:2](O)[C:1]1=O', '[H][C@]1(C(=C)CCC=C(C)C)C[C@@H](O)[C@](C)(O)[C@@H](O)C1=O', '[H][C@:51]1([C:144](=[CH2:113])[CH2:35][CH2:26][CH:124]=[C:132]([CH3:18])[CH3:26])[CH2:33][C@@H:72](O)[C@:79]([CH3:14])(O)[C@@H:81](O)[C:207]1=O', '20 20 H 14.34 -8.79 C:14 15.57 -7.74 C:12 20.53 -7.74 C:13 21.77 -9.87 C:15 11.20 -12.52 O 13.12 -7.74 O 13.12 -13.42 O 10.69 -9.17 O 10.50 -11.30 C:10 19.32 -9.87 C:9 18.05 -9.17 C:8 16.81 -9.87 C:5 14.34 -11.30 C:11 20.53 -9.17 C:7 15.57 -9.17 C:1 13.12 -9.17 C:4 13.12 -12.02 C:2 11.90 -9.87 C:6 14.34 -9.87 C:3 11.90 -11.30 19 1 -2 2 15 2 3 14 1 4 14 1 20 5 -1 6 16 2 17 7 -1 18 8 -1 20 9 -2 10 11 1 10 14 2 11 12 1 12 15 1 13 17 1 13 19 1 15 19 1 16 18 1 16 19 1 17 20 1 18 20 1', '20 20 H 14.34 -8.79 C 15.57 -7.74 C 20.53 -7.74 C 21.77 -9.87 C 11.20 -12.52 O 13.12 -7.74 O 13.12 -13.42 O 10.69 -9.17 O 10.50 -11.30 C 19.32 -9.87 C 18.05 -9.17 C 16.81 -9.87 C 14.34 -11.30 C 20.53 -9.17 C 15.57 -9.17 C 13.12 -9.17 C 13.12 -12.02 C 11.90 -9.87 C 14.34 -9.87 C 11.90 -11.30 19 1 -2 2 15 2 3 14 1 4 14 1 20 5 -1 6 16 2 17 7 -1 18 8 -1 20 9 -2 10 11 1 10 14 2 11 12 1 12 15 1 13 17 1 13 19 1 15 19 1 16 18 1 16 19 1 17 20 1 18 20 1', '20 20 H 14.34 -8.79 C:113 15.57 -7.74 C:18 20.53 -7.74 C:26 21.77 -9.87 C:14 11.20 -12.52 O 13.12 -7.74 O 13.12 -13.42 O 10.69 -9.17 O 10.50 -11.30 C:124 19.32 -9.87 C:26 18.05 -9.17 C:35 16.81 -9.87 C:33 14.34 -11.30 C:132 20.53 -9.17 C:144 15.57 -9.17 C:207 13.12 -9.17 C:72 13.12 -12.02 C:81 11.90 -9.87 C:51 14.34 -9.87 C:79 11.90 -11.30 19 1 -2 2 15 2 3 14 1 4 14 1 20 5 -1 6 16 2 17 7 -1 18 8 -1 20 9 -2 10 11 1 10 14 2 11 12 1 12 15 1 13 17 1 13 19 1 15 19 1 16 18 1 16 19 1 17 20 1 18 20 1', 'C15H24O4', 268.166, 'C', 'np04_1392_1', 3237, '', '', '1', 1, NULL, NULL),
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