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
(19933, 'Cilistol pm', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@@H:20]([CH3:21])[C@@:17]5(O)[CH2:16][CH2:15][C@@:14]4([H])[C@:8]3([H])[CH2:7][C@@H:6](O[CH3:6001])[C@:5]12[CH2:4][CH:3]1[CH2:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@@:13]45[CH3:18])[CH2:23][C@@:24]([CH3:28])(O)[C@:25]([CH3:27])(O)[C@H:26](O[C@@H:101]6O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]6O)O7', '[H][C@]7([C@@H](C)[C@@]5(O)CC[C@@]4([H])[C@]3([H])C[C@@H](OC)[C@]12CC1CC(=O)[C@]2(C)[C@@]3([H])CC[C@@]45C)C[C@@](C)(O)[C@](C)(O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O7', '[H][C@:71]7([C@@H:44]([CH3:10])[C@@:85]5(O)[CH2:38][CH2:24][C@@:50]4([H])[C@:30]3([H])[CH2:35][C@@H:82](O[CH3:57])[C@:53]12[CH2:19][CH:14]1[CH2:40][C:217](=O)[C@:33]2([CH3:14])[C@@:48]3([H])[CH2:23][CH2:33][C@@:50]45[CH3:15])[CH2:41][C@@:73]([CH3:25])(O)[C@:75]([CH3:23])(O)[C@H:102](O[C@@H:100]6O[C@H:79]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:75]6O)O7', '51 57 H 19.14 -9.61 H 16.03 -13.17 H 13.49 -13.17 H 14.73 -11.78 C:6001 14.69 -17.15 C:21 16.82 -7.84 C:28 21.94 -6.07 C:27 23.18 -8.44 C:18 16.03 -9.29 C:19 12.20 -11.42 O 10.97 -10.74 O 18.84 -13.80 O 24.79 -14.49 O 22.39 -15.86 O 24.79 -11.76 O 20.63 -5.67 O 22.89 -7.10 O 16.91 -11.57 C:106 20.03 -14.49 C:15 17.32 -12.53 C:11 13.49 -10.74 C:12 14.73 -9.99 C:16 18.13 -11.42 C:2 9.74 -12.87 C:7 14.73 -14.34 C:4 10.97 -15.09 C:23 19.58 -7.29 O 13.49 -16.47 O 21.21 -12.43 O 22.39 -10.40 O 20.11 -9.68 C:1 10.97 -12.12 C:20 17.75 -8.92 C:103 23.59 -13.80 C:104 22.39 -14.49 C:102 23.59 -12.43 C:105 21.21 -13.80 C:3 9.74 -14.34 C:101 22.39 -11.78 C:6 13.49 -15.09 C:26 21.46 -9.38 C:24 20.93 -7.00 C:22 19.14 -8.62 C:25 21.87 -8.04 C:14 16.03 -12.12 C:9 13.49 -12.12 C:8 14.73 -12.87 C:13 16.03 -10.74 C:10 12.20 -12.87 C:17 17.32 -10.27 C:5 12.20 -14.34 43 1 -2 45 2 -2 46 3 -2 47 4 -1 5 28 1 33 6 -2 42 7 -2 44 8 -1 48 9 -1 49 10 -1 11 32 2 12 19 1 34 13 -1 35 14 -2 36 15 -2 42 16 -1 44 17 -2 50 18 -2 37 19 -1 20 23 1 20 45 1 21 22 1 21 46 1 22 48 1 23 50 1 24 32 1 24 38 1 25 40 1 25 47 1 26 38 1 26 51 1 27 42 1 27 43 1 40 28 -1 29 37 1 29 39 1 39 30 -1 41 30 -2 31 41 1 31 43 1 32 49 1 33 43 1 33 50 1 34 35 1 34 36 1 35 37 1 36 39 1 51 38 -2 40 51 1 41 44 1 42 44 1 45 47 1 45 48 1 46 47 1 46 49 1 48 50 1 49 51 1', '51 57 H 19.14 -9.61 H 16.03 -13.17 H 13.49 -13.17 H 14.73 -11.78 C 14.69 -17.15 C 16.82 -7.84 C 21.94 -6.07 C 23.18 -8.44 C 16.03 -9.29 C 12.20 -11.42 O 10.97 -10.74 O 18.84 -13.80 O 24.79 -14.49 O 22.39 -15.86 O 24.79 -11.76 O 20.63 -5.67 O 22.89 -7.10 O 16.91 -11.57 C 20.03 -14.49 C 17.32 -12.53 C 13.49 -10.74 C 14.73 -9.99 C 18.13 -11.42 C 9.74 -12.87 C 14.73 -14.34 C 10.97 -15.09 C 19.58 -7.29 O 13.49 -16.47 O 21.21 -12.43 O 22.39 -10.40 O 20.11 -9.68 C 10.97 -12.12 C 17.75 -8.92 C 23.59 -13.80 C 22.39 -14.49 C 23.59 -12.43 C 21.21 -13.80 C 9.74 -14.34 C 22.39 -11.78 C 13.49 -15.09 C 21.46 -9.38 C 20.93 -7.00 C 19.14 -8.62 C 21.87 -8.04 C 16.03 -12.12 C 13.49 -12.12 C 14.73 -12.87 C 16.03 -10.74 C 12.20 -12.87 C 17.32 -10.27 C 12.20 -14.34 43 1 -2 45 2 -2 46 3 -2 47 4 -1 5 28 1 33 6 -2 42 7 -2 44 8 -1 48 9 -1 49 10 -1 11 32 2 12 19 1 34 13 -1 35 14 -2 36 15 -2 42 16 -1 44 17 -2 50 18 -2 37 19 -1 20 23 1 20 45 1 21 22 1 21 46 1 22 48 1 23 50 1 24 32 1 24 38 1 25 40 1 25 47 1 26 38 1 26 51 1 27 42 1 27 43 1 40 28 -1 29 37 1 29 39 1 39 30 -1 41 30 -2 31 41 1 31 43 1 32 49 1 33 43 1 33 50 1 34 35 1 34 36 1 35 37 1 36 39 1 51 38 -2 40 51 1 41 44 1 42 44 1 45 47 1 45 48 1 46 47 1 46 49 1 48 50 1 49 51 1', '51 57 H 19.14 -9.61 H 16.03 -13.17 H 13.49 -13.17 H 14.73 -11.78 C:57 14.69 -17.15 C:10 16.82 -7.84 C:25 21.94 -6.07 C:23 23.18 -8.44 C:15 16.03 -9.29 C:14 12.20 -11.42 O 10.97 -10.74 O 18.84 -13.80 O 24.79 -14.49 O 22.39 -15.86 O 24.79 -11.76 O 20.63 -5.67 O 22.89 -7.10 O 16.91 -11.57 C:62 20.03 -14.49 C:24 17.32 -12.53 C:23 13.49 -10.74 C:33 14.73 -9.99 C:38 18.13 -11.42 C:40 9.74 -12.87 C:35 14.73 -14.34 C:19 10.97 -15.09 C:41 19.58 -7.29 O 13.49 -16.47 O 21.21 -12.43 O 22.39 -10.40 O 20.11 -9.68 C:217 10.97 -12.12 C:44 17.75 -8.92 C:79 23.59 -13.80 C:71 22.39 -14.49 C:75 23.59 -12.43 C:79 21.21 -13.80 C:14 9.74 -14.34 C:100 22.39 -11.78 C:82 13.49 -15.09 C:102 21.46 -9.38 C:73 20.93 -7.00 C:71 19.14 -8.62 C:75 21.87 -8.04 C:50 16.03 -12.12 C:48 13.49 -12.12 C:30 14.73 -12.87 C:50 16.03 -10.74 C:33 12.20 -12.87 C:85 17.32 -10.27 C:53 12.20 -14.34 43 1 -2 45 2 -2 46 3 -2 47 4 -1 5 28 1 33 6 -2 42 7 -2 44 8 -1 48 9 -1 49 10 -1 11 32 2 12 19 1 34 13 -1 35 14 -2 36 15 -2 42 16 -1 44 17 -2 50 18 -2 37 19 -1 20 23 1 20 45 1 21 22 1 21 46 1 22 48 1 23 50 1 24 32 1 24 38 1 25 40 1 25 47 1 26 38 1 26 51 1 27 42 1 27 43 1 40 28 -1 29 37 1 29 39 1 39 30 -1 41 30 -2 31 41 1 31 43 1 32 49 1 33 43 1 33 50 1 34 35 1 34 36 1 35 37 1 36 39 1 51 38 -2 40 51 1 41 44 1 42 44 1 45 47 1 45 48 1 46 47 1 46 49 1 48 50 1 49 51 1', 'C35H56O12', 668.399, 'P', 'cpb01_1440_2', 4994, '', '', '1', 34, 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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(19944, '(20S,22R)-4b ,27-Diacetoxy-3a ,6a -epoxy-5b -hydroxy-1-oxowitha-24-enolide', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C@@:17]2([H])[CH2:16][CH2:15][C@@:14]3([H])[C@:8]1([H])[CH2:7][C@H:6]4O[C@H:3]5[CH2:2][C:1](=O)[C@:10]([CH3:19])([C@@:9]1([H])[CH2:11][CH2:12][C@:13]23[CH3:18])[C@@:5]4(O)[C@H:4]5O[C:4001]([CH3:4002])=O)[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O[C:27001]([CH3:27002])=O)[C:26](=O)O6', '[H][C@]6([C@@H](C)[C@@]2([H])CC[C@@]3([H])[C@]1([H])C[C@H]4O[C@H]5CC(=O)[C@](C)([C@@]1([H])CC[C@]23C)[C@@]4(O)[C@H]5OC(C)=O)CC(C)=C(COC(C)=O)C(=O)O6', '[H][C@:78]6([C@@H:39]([CH3:13])[C@@:52]2([H])[CH2:27][CH2:24][C@@:58]3([H])[C@:31]1([H])[CH2:32][C@H:77]4O[C@H:71]5[CH2:42][C:209](=O)[C@:56]([CH3:15])([C@@:41]1([H])[CH2:21][CH2:39][C@:43]23[CH3:12])[C@@:76]4(O)[C@H:80]5O[C:171]([CH3:21])=O)[CH2:30][C:157]([CH3:21])=[C:122]([CH2:58]O[C:172]([CH3:21])=O)[C:165](=O)O6', '46 51 H 18.88 -8.88 H 16.76 -10.50 H 15.80 -12.39 H 13.31 -12.39 H 14.52 -11.01 C:27002 26.12 -8.81 C:4002 9.66 -17.77 C:28 21.08 -5.03 C:21 16.58 -7.15 C:18 15.80 -8.56 C:19 12.03 -10.66 O 25.61 -6.43 O 8.43 -15.68 O 22.08 -9.64 O 10.84 -10.01 O 12.03 -14.90 C:27 22.91 -7.06 C:16 17.89 -10.66 C:15 17.07 -11.76 C:11 13.31 -9.97 C:12 14.52 -9.25 C:2 9.60 -12.09 C:23 19.32 -6.62 C:7 14.52 -13.55 O 23.81 -8.06 O 10.84 -15.63 O 12.90 -12.99 O 19.84 -8.95 C:27001 25.18 -7.77 C:4001 9.66 -16.37 C:24 20.65 -6.33 C:26 21.18 -8.65 C:1 10.84 -11.36 C:25 21.58 -7.34 C:20 17.50 -8.20 C:3 9.60 -13.55 C:6 13.31 -14.28 C:4 10.84 -14.28 C:22 18.88 -7.91 C:17 17.07 -9.53 C:14 15.80 -11.36 C:9 13.31 -11.36 C:8 14.52 -12.09 C:13 15.80 -9.97 C:10 12.03 -12.09 C:5 12.03 -13.55 39 1 -2 40 2 -2 41 3 -2 42 4 -2 43 5 -1 6 29 1 7 30 1 8 31 1 35 9 -2 44 10 -1 45 11 -1 12 29 2 13 30 2 14 32 2 15 33 2 46 16 -1 17 25 1 17 34 1 18 19 1 18 40 1 19 41 1 20 21 1 20 42 1 21 44 1 22 33 1 22 36 1 23 31 1 23 39 1 24 37 1 24 43 1 25 29 1 26 30 1 38 26 -1 36 27 -2 37 27 -2 28 32 1 28 39 1 31 34 2 32 34 1 33 45 1 35 39 1 35 40 1 36 38 1 37 46 1 38 46 1 40 44 1 41 43 1 41 44 1 42 43 1 42 45 1 45 46 1', '46 51 H 18.88 -8.88 H 16.76 -10.50 H 15.80 -12.39 H 13.31 -12.39 H 14.52 -11.01 C 26.12 -8.81 C 9.66 -17.77 C 21.08 -5.03 C 16.58 -7.15 C 15.80 -8.56 C 12.03 -10.66 O 25.61 -6.43 O 8.43 -15.68 O 22.08 -9.64 O 10.84 -10.01 O 12.03 -14.90 C 22.91 -7.06 C 17.89 -10.66 C 17.07 -11.76 C 13.31 -9.97 C 14.52 -9.25 C 9.60 -12.09 C 19.32 -6.62 C 14.52 -13.55 O 23.81 -8.06 O 10.84 -15.63 O 12.90 -12.99 O 19.84 -8.95 C 25.18 -7.77 C 9.66 -16.37 C 20.65 -6.33 C 21.18 -8.65 C 10.84 -11.36 C 21.58 -7.34 C 17.50 -8.20 C 9.60 -13.55 C 13.31 -14.28 C 10.84 -14.28 C 18.88 -7.91 C 17.07 -9.53 C 15.80 -11.36 C 13.31 -11.36 C 14.52 -12.09 C 15.80 -9.97 C 12.03 -12.09 C 12.03 -13.55 39 1 -2 40 2 -2 41 3 -2 42 4 -2 43 5 -1 6 29 1 7 30 1 8 31 1 35 9 -2 44 10 -1 45 11 -1 12 29 2 13 30 2 14 32 2 15 33 2 46 16 -1 17 25 1 17 34 1 18 19 1 18 40 1 19 41 1 20 21 1 20 42 1 21 44 1 22 33 1 22 36 1 23 31 1 23 39 1 24 37 1 24 43 1 25 29 1 26 30 1 38 26 -1 36 27 -2 37 27 -2 28 32 1 28 39 1 31 34 2 32 34 1 33 45 1 35 39 1 35 40 1 36 38 1 37 46 1 38 46 1 40 44 1 41 43 1 41 44 1 42 43 1 42 45 1 45 46 1', '46 51 H 18.88 -8.88 H 16.76 -10.50 H 15.80 -12.39 H 13.31 -12.39 H 14.52 -11.01 C:21 26.12 -8.81 C:21 9.66 -17.77 C:21 21.08 -5.03 C:13 16.58 -7.15 C:12 15.80 -8.56 C:15 12.03 -10.66 O 25.61 -6.43 O 8.43 -15.68 O 22.08 -9.64 O 10.84 -10.01 O 12.03 -14.90 C:58 22.91 -7.06 C:27 17.89 -10.66 C:24 17.07 -11.76 C:21 13.31 -9.97 C:39 14.52 -9.25 C:42 9.60 -12.09 C:30 19.32 -6.62 C:32 14.52 -13.55 O 23.81 -8.06 O 10.84 -15.63 O 12.90 -12.99 O 19.84 -8.95 C:172 25.18 -7.77 C:171 9.66 -16.37 C:157 20.65 -6.33 C:165 21.18 -8.65 C:209 10.84 -11.36 C:122 21.58 -7.34 C:39 17.50 -8.20 C:71 9.60 -13.55 C:77 13.31 -14.28 C:80 10.84 -14.28 C:78 18.88 -7.91 C:52 17.07 -9.53 C:58 15.80 -11.36 C:41 13.31 -11.36 C:31 14.52 -12.09 C:43 15.80 -9.97 C:56 12.03 -12.09 C:76 12.03 -13.55 39 1 -2 40 2 -2 41 3 -2 42 4 -2 43 5 -1 6 29 1 7 30 1 8 31 1 35 9 -2 44 10 -1 45 11 -1 12 29 2 13 30 2 14 32 2 15 33 2 46 16 -1 17 25 1 17 34 1 18 19 1 18 40 1 19 41 1 20 21 1 20 42 1 21 44 1 22 33 1 22 36 1 23 31 1 23 39 1 24 37 1 24 43 1 25 29 1 26 30 1 38 26 -1 36 27 -2 37 27 -2 28 32 1 28 39 1 31 34 2 32 34 1 33 45 1 35 39 1 35 40 1 36 38 1 37 46 1 38 46 1 40 44 1 41 43 1 41 44 1 42 43 1 42 45 1 45 46 1', 'C32H44O9', 572.377, 'C', 'cpb02_760_1a', 4996, '', '', '1', 34, 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
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(19973, 'Isotubocaposigenin p-Bromobenzoate', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]36[CH2:7][CH:6]=[C:5]2[CH2:4][C@@H:3](O[C:3001](=O)[c:31001]1[cH:31101][cH:31102][c:31103](Br)[cH:31104][cH:31105]1)[CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]7([CH3:18])[C@@H:17]([CH:20]4[CH2:21][C@:24]5([CH3:28])[CH2:23][C@@H:22]4O[C:26](=O)[C@@:25]5([CH3:27])O)[CH2:16][CH2:15][C@@:14]67[H]', '[H][C@@]36CC=C2C[C@@H](OC(=O)c1ccc(Br)cc1)C[C@H](OC(C)=O)[C@]2(C)[C@@]3([H])CC[C@]7(C)[C@@H](C4C[C@]5(C)C[C@@H]4OC(=O)[C@@]5(C)O)CC[C@@]67[H]', '[H][C@@:32]36[CH2:32][CH:126]=[C:137]2[CH2:38][C@@H:71](O[C:9999](=O)[c:9999]1[cH:132][cH:132][c:9999](Br)[cH:132][cH:132]1)[CH2:32][C@H:75](O[C:170]([CH3:21])=O)[C@:41]2([CH3:20])[C@@:43]3([H])[CH2:21][CH2:40][C@:43]7([CH3:13])[C@@H:55]([CH:49]4[CH2:38][C@:48]5([CH3:21])[CH2:40][C@@H:85]4O[C:175](=O)[C@@:77]5([CH3:20])O)[CH2:28][CH2:25][C@@:56]67[H]', '48 54 H 20.25 -12.20 H 21.55 -13.60 H 19.02 -13.60 C:1002 15.28 -9.10 C:27 25.01 -5.41 C:28 26.48 -7.41 C:18 21.55 -9.76 C:19 17.69 -11.84 O 14.07 -11.17 O 12.84 -13.49 O 23.19 -4.99 O 26.03 -6.33 Br 8.06 -17.81 C:6 19.02 -15.54 C:31102 9.22 -15.68 C:31104 10.48 -17.75 C:31101 10.41 -14.95 C:31105 11.68 -17.02 C:7 20.25 -14.80 C:16 23.66 -11.84 C:15 22.83 -12.97 C:11 19.02 -11.17 C:12 20.25 -10.42 C:4 16.47 -15.54 C:2 15.25 -13.32 C:23 23.55 -7.75 C:21 24.56 -9.21 O 14.07 -15.54 O 16.47 -11.17 O 22.28 -7.15 C:1001 15.28 -10.47 C:3001 12.84 -14.89 C:26 23.41 -6.37 C:5 17.69 -14.80 C:31103 9.25 -17.08 C:31001 11.68 -15.62 C:3 15.25 -14.80 C:22 22.19 -8.53 C:1 16.47 -12.56 C:20 23.22 -9.42 C:17 22.83 -10.71 C:25 24.72 -6.76 C:24 25.24 -8.02 C:8 20.25 -13.32 C:14 21.55 -12.56 C:9 19.02 -12.56 C:13 21.55 -11.17 C:10 17.69 -13.32 44 1 -1 45 2 -2 46 3 -2 4 31 1 42 5 -2 43 6 -1 47 7 -1 48 8 -1 9 31 2 10 32 2 11 33 2 42 12 -1 13 35 1 14 19 1 14 34 2 15 17 1 15 35 2 16 18 2 16 35 1 17 36 2 18 36 1 19 44 1 20 21 1 20 41 1 21 45 1 22 23 1 22 46 1 23 47 1 24 34 1 24 37 1 25 37 1 25 39 1 38 26 -1 43 26 -1 27 40 1 27 43 1 28 32 1 37 28 -1 29 31 1 39 29 -2 30 33 1 30 38 1 32 36 1 33 42 1 34 48 1 38 40 1 39 48 1 41 40 -1 41 47 1 42 43 1 44 45 1 44 46 1 45 47 1 46 48 1', '48 54 H 20.25 -12.20 H 21.55 -13.60 H 19.02 -13.60 C 15.28 -9.10 C 25.01 -5.41 C 26.48 -7.41 C 21.55 -9.76 C 17.69 -11.84 O 14.07 -11.17 O 12.84 -13.49 O 23.19 -4.99 O 26.03 -6.33 Br 8.06 -17.81 C 19.02 -15.54 C 9.22 -15.68 C 10.48 -17.75 C 10.41 -14.95 C 11.68 -17.02 C 20.25 -14.80 C 23.66 -11.84 C 22.83 -12.97 C 19.02 -11.17 C 20.25 -10.42 C 16.47 -15.54 C 15.25 -13.32 C 23.55 -7.75 C 24.56 -9.21 O 14.07 -15.54 O 16.47 -11.17 O 22.28 -7.15 C 15.28 -10.47 C 12.84 -14.89 C 23.41 -6.37 C 17.69 -14.80 C 9.25 -17.08 C 11.68 -15.62 C 15.25 -14.80 C 22.19 -8.53 C 16.47 -12.56 C 23.22 -9.42 C 22.83 -10.71 C 24.72 -6.76 C 25.24 -8.02 C 20.25 -13.32 C 21.55 -12.56 C 19.02 -12.56 C 21.55 -11.17 C 17.69 -13.32 44 1 -1 45 2 -2 46 3 -2 4 31 1 42 5 -2 43 6 -1 47 7 -1 48 8 -1 9 31 2 10 32 2 11 33 2 42 12 -1 13 35 1 14 19 1 14 34 2 15 17 1 15 35 2 16 18 2 16 35 1 17 36 2 18 36 1 19 44 1 20 21 1 20 41 1 21 45 1 22 23 1 22 46 1 23 47 1 24 34 1 24 37 1 25 37 1 25 39 1 38 26 -1 43 26 -1 27 40 1 27 43 1 28 32 1 37 28 -1 29 31 1 39 29 -2 30 33 1 30 38 1 32 36 1 33 42 1 34 48 1 38 40 1 39 48 1 41 40 -1 41 47 1 42 43 1 44 45 1 44 46 1 45 47 1 46 48 1', '48 54 H 20.25 -12.20 H 21.55 -13.60 H 19.02 -13.60 C:21 15.28 -9.10 C:20 25.01 -5.41 C:21 26.48 -7.41 C:13 21.55 -9.76 C:20 17.69 -11.84 O 14.07 -11.17 O 12.84 -13.49 O 23.19 -4.99 O 26.03 -6.33 Br 8.06 -17.81 C:126 19.02 -15.54 C:132 9.22 -15.68 C:132 10.48 -17.75 C:132 10.41 -14.95 C:132 11.68 -17.02 C:32 20.25 -14.80 C:28 23.66 -11.84 C:25 22.83 -12.97 C:21 19.02 -11.17 C:40 20.25 -10.42 C:38 16.47 -15.54 C:32 15.25 -13.32 C:40 23.55 -7.75 C:38 24.56 -9.21 O 14.07 -15.54 O 16.47 -11.17 O 22.28 -7.15 C:170 15.28 -10.47 C 12.84 -14.89 C:175 23.41 -6.37 C:137 17.69 -14.80 C 9.25 -17.08 C 11.68 -15.62 C:71 15.25 -14.80 C:85 22.19 -8.53 C:75 16.47 -12.56 C:49 23.22 -9.42 C:55 22.83 -10.71 C:77 24.72 -6.76 C:48 25.24 -8.02 C:32 20.25 -13.32 C:56 21.55 -12.56 C:43 19.02 -12.56 C:43 21.55 -11.17 C:41 17.69 -13.32 44 1 -1 45 2 -2 46 3 -2 4 31 1 42 5 -2 43 6 -1 47 7 -1 48 8 -1 9 31 2 10 32 2 11 33 2 42 12 -1 13 35 1 14 19 1 14 34 2 15 17 1 15 35 2 16 18 2 16 35 1 17 36 2 18 36 1 19 44 1 20 21 1 20 41 1 21 45 1 22 23 1 22 46 1 23 47 1 24 34 1 24 37 1 25 37 1 25 39 1 38 26 -1 43 26 -1 27 40 1 27 43 1 28 32 1 37 28 -1 29 31 1 39 29 -2 30 33 1 30 38 1 32 36 1 33 42 1 34 48 1 38 40 1 39 48 1 41 40 -1 41 47 1 42 43 1 44 45 1 44 46 1 45 47 1 46 48 1', 'C37H47BrO7', 683.32, 'P', 'cpb07_34_5', 5001, '', '', '1', 34, 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
(19974, 'Tuboanosides A', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:20]8([C@@:17]6([H])[CH2:16][CH2:15][C@@:14]7([H])[C@:8]5([H])[CH2:7][CH:6]=[C:5]4[CH2:4][C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O[C@@H:301]3O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]3O)[CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]4([CH3:19])[C@@:9]5([H])[CH2:11][CH2:12][C@:13]67[CH3:18])[CH2:21][C@@:25]9([CH3:28])[C:26](=O)O[C@H:22]8[CH2:23][C@@:24]9([CH3:27])O', '[H][C@]8([C@@]6([H])CC[C@@]7([H])[C@]5([H])CC=C4C[C@@H](O[C@@H]2O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H](OC(C)=O)[C@]4(C)[C@@]5([H])CC[C@]67C)C[C@@]9(C)C(=O)O[C@H]8C[C@@]9(C)O', 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C:4 17.65 -13.85 C:2 16.43 -11.65 C:23 26.13 -6.17 C:21 23.48 -6.76 O 11.70 -9.02 O 17.65 -9.55 O 21.63 -6.16 O 15.26 -13.75 O 12.86 -6.97 O 10.51 -15.13 O 14.04 -11.70 O 12.86 -15.13 C:1001 16.43 -8.87 C:26 22.55 -5.15 C:5 18.88 -13.11 C:3 16.43 -13.11 C:203 10.51 -5.59 C:303 10.51 -17.86 C:204 11.70 -4.91 C:304 9.33 -17.17 C:104 11.70 -11.70 C:202 10.51 -6.97 C:302 11.70 -17.17 C:103 11.70 -13.05 C:205 12.86 -5.59 C:305 9.33 -15.81 C:105 12.86 -11.03 C:22 25.72 -7.48 C:1 17.65 -10.90 C:201 11.70 -7.65 C:301 11.70 -15.81 C:101 14.04 -13.05 C:102 12.86 -13.75 C:24 25.21 -5.16 C:20 24.39 -7.76 C:25 23.89 -5.44 C:17 23.98 -9.07 C:8 21.42 -11.65 C:14 22.69 -10.90 C:9 20.18 -10.90 C:13 22.69 -9.52 C:10 18.88 -11.65 67 1 -2 69 2 -2 70 3 -1 71 4 -2 72 5 -2 6 45 1 66 7 -1 68 8 -2 73 9 -1 74 10 -1 11 45 2 12 46 2 13 25 1 14 26 1 49 15 -1 50 16 -1 51 17 -2 52 18 -2 53 19 -2 54 20 -2 55 21 -2 56 22 -1 66 23 -2 24 27 1 24 47 2 57 25 -1 58 26 -1 27 70 1 28 29 1 28 69 1 29 71 1 30 31 1 30 72 1 31 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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
(19983, 'Daturametelin D', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:22]16[CH2:23][C@@:24]([CH3:28])(O[CH2:21][C@@:20]1([H])[C@@:17]5([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]3([H])[CH2:7][CH:6]=[C:5]2[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@@:13]45[CH3:18])[CH:25]([CH2:27]O[CH3:27001])[C:26](=O)O6', '[H][C@@]16C[C@@](C)(OC[C@@]1([H])[C@@]5([H])CC[C@@]4([H])[C@]3([H])CC=C2CC=CC(=O)[C@]2(C)[C@@]3([H])CC[C@@]45C)C(COC)C(=O)O6', '[H][C@@:76]16[CH2:33][C@@:69]([CH3:27])(O[CH2:60][C@@:40]1([H])[C@@:48]5([H])[CH2:26][CH2:24][C@@:56]4([H])[C@:33]3([H])[CH2:31][CH:125]=[C:136]2[CH2:34][CH:145]=[CH:128][C:204](=O)[C@:51]2([CH3:19])[C@@:43]3([H])[CH2:24][CH2:40][C@@:43]45[CH3:13])[CH:51]([CH2:71]O[CH3:59])[C:172](=O)O6', '40 45 H 18.80 -10.63 H 14.37 -12.81 H 16.58 -9.52 H 15.68 -14.22 H 16.66 -12.28 H 13.14 -14.22 C:27001 25.20 -9.52 C:28 21.02 -6.71 C:18 15.68 -10.31 C:19 11.83 -12.43 O 10.59 -11.78 O 22.05 -11.40 C:3 9.34 -15.41 C:2 9.34 -13.90 C:6 13.14 -16.15 C:4 10.59 -16.15 C:7 14.37 -15.41 C:27 22.90 -8.77 C:15 16.97 -13.58 C:16 17.79 -12.43 C:11 13.14 -11.75 C:12 14.37 -11.00 C:21 17.10 -8.58 C:23 19.25 -8.31 O 23.84 -9.82 O 18.56 -7.42 O 19.78 -10.70 C:1 10.59 -13.17 C:26 21.12 -10.39 C:5 11.83 -15.41 C:25 21.53 -9.06 C:22 18.80 -9.64 C:24 20.59 -8.02 C:8 14.37 -13.90 C:20 17.40 -9.92 C:14 15.68 -13.17 C:17 16.97 -11.29 C:9 13.14 -13.17 C:13 15.68 -11.75 C:10 11.83 -13.90 32 1 -2 34 2 -1 35 3 -1 36 4 -2 37 5 -2 38 6 -2 7 25 1 33 8 -2 39 9 -1 40 10 -1 11 28 2 12 29 2 13 14 2 13 16 1 14 28 1 15 17 1 15 30 2 16 30 1 17 34 1 18 25 1 18 31 1 19 20 1 19 36 1 20 37 1 21 22 1 21 38 1 22 39 1 23 26 1 23 35 1 24 32 1 24 33 1 26 33 1 27 29 1 27 32 1 28 40 1 29 31 1 30 40 1 31 33 1 32 35 1 34 36 1 34 38 1 35 37 1 36 39 1 37 39 1 38 40 1', '40 45 H 18.80 -10.63 H 14.37 -12.81 H 16.58 -9.52 H 15.68 -14.22 H 16.66 -12.28 H 13.14 -14.22 C 25.20 -9.52 C 21.02 -6.71 C 15.68 -10.31 C 11.83 -12.43 O 10.59 -11.78 O 22.05 -11.40 C 9.34 -15.41 C 9.34 -13.90 C 13.14 -16.15 C 10.59 -16.15 C 14.37 -15.41 C 22.90 -8.77 C 16.97 -13.58 C 17.79 -12.43 C 13.14 -11.75 C 14.37 -11.00 C 17.10 -8.58 C 19.25 -8.31 O 23.84 -9.82 O 18.56 -7.42 O 19.78 -10.70 C 10.59 -13.17 C 21.12 -10.39 C 11.83 -15.41 C 21.53 -9.06 C 18.80 -9.64 C 20.59 -8.02 C 14.37 -13.90 C 17.40 -9.92 C 15.68 -13.17 C 16.97 -11.29 C 13.14 -13.17 C 15.68 -11.75 C 11.83 -13.90 32 1 -2 34 2 -1 35 3 -1 36 4 -2 37 5 -2 38 6 -2 7 25 1 33 8 -2 39 9 -1 40 10 -1 11 28 2 12 29 2 13 14 2 13 16 1 14 28 1 15 17 1 15 30 2 16 30 1 17 34 1 18 25 1 18 31 1 19 20 1 19 36 1 20 37 1 21 22 1 21 38 1 22 39 1 23 26 1 23 35 1 24 32 1 24 33 1 26 33 1 27 29 1 27 32 1 28 40 1 29 31 1 30 40 1 31 33 1 32 35 1 34 36 1 34 38 1 35 37 1 36 39 1 37 39 1 38 40 1', '40 45 H 18.80 -10.63 H 14.37 -12.81 H 16.58 -9.52 H 15.68 -14.22 H 16.66 -12.28 H 13.14 -14.22 C:59 25.20 -9.52 C:27 21.02 -6.71 C:13 15.68 -10.31 C:19 11.83 -12.43 O 10.59 -11.78 O 22.05 -11.40 C:145 9.34 -15.41 C:128 9.34 -13.90 C:125 13.14 -16.15 C:34 10.59 -16.15 C:31 14.37 -15.41 C:71 22.90 -8.77 C:24 16.97 -13.58 C:26 17.79 -12.43 C:24 13.14 -11.75 C:40 14.37 -11.00 C:60 17.10 -8.58 C:33 19.25 -8.31 O 23.84 -9.82 O 18.56 -7.42 O 19.78 -10.70 C:204 10.59 -13.17 C:172 21.12 -10.39 C:136 11.83 -15.41 C:51 21.53 -9.06 C:76 18.80 -9.64 C:69 20.59 -8.02 C:33 14.37 -13.90 C:40 17.40 -9.92 C:56 15.68 -13.17 C:48 16.97 -11.29 C:43 13.14 -13.17 C:43 15.68 -11.75 C:51 11.83 -13.90 32 1 -2 34 2 -1 35 3 -1 36 4 -2 37 5 -2 38 6 -2 7 25 1 33 8 -2 39 9 -1 40 10 -1 11 28 2 12 29 2 13 14 2 13 16 1 14 28 1 15 17 1 15 30 2 16 30 1 17 34 1 18 25 1 18 31 1 19 20 1 19 36 1 20 37 1 21 22 1 21 38 1 22 39 1 23 26 1 23 35 1 24 32 1 24 33 1 26 33 1 27 29 1 27 32 1 28 40 1 29 31 1 30 40 1 31 33 1 32 35 1 34 36 1 34 38 1 35 37 1 36 39 1 37 39 1 38 40 1', 'C29H40O5', 468.355, 'C', 'cpb89_2132_2', 5005, '', '', '1', 34, NULL, NULL),
(19984, 'Daturametelin G-Ac', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:22]17[CH2:23][C@@:24]([CH3:28])(O[CH2:21][C@@:20]1([H])[C@@:17]5([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]3([H])[CH2:7][CH:6]=[C:5]2[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@@:13]45[CH3:18])[C@@H:25]([CH2:27]O[C@@H:101]6O[C@H:105]([CH2:106]O[C:105001]([CH3:105002])=O)[C@@H:104](O[C:104001]([CH3:104002])=O)[C@H:103](O[C:103001]([CH3:103002])=O)[C@H:102]6O[C:102001]([CH3:102002])=O)[C:26](=O)O7', '[H][C@@]17C[C@@](C)(OC[C@@]1([H])[C@@]5([H])CC[C@@]4([H])[C@]3([H])CC=C2CC=CC(=O)[C@]2(C)[C@@]3([H])CC[C@@]45C)[C@@H](CO[C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)C(=O)O7', '[H][C@@:9999]17[CH2:31][C@@:71]([CH3:25])(O[CH2:60][C@@:40]1([H])[C@@:48]5([H])[CH2:26][CH2:24][C@@:56]4([H])[C@:33]3([H])[CH2:31][CH:125]=[C:136]2[CH2:34][CH:145]=[CH:128][C:204](=O)[C@:51]2([CH3:19])[C@@:43]3([H])[CH2:24][CH2:40][C@@:43]45[CH3:13])[C@@H:51]([CH2:71]O[C@@H:102]6O[C@H:72]([CH2:62]O[C:9999]([CH3:9999])=O)[C@@H:69](O[C:9999]([CH3:9999])=O)[C@H:72](O[C:9999]([CH3:9999])=O)[C@H:71]6O[C:9999]([CH3:9999])=O)[C:172](=O)O7', '62 68 H 15.57 -11.59 H 11.14 -13.77 H 12.44 -15.18 H 13.43 -13.24 H 13.35 -10.47 H 9.90 -15.18 C:105002 25.25 -15.97 C:104002 28.37 -10.34 C:102002 20.95 -5.75 C:103002 25.97 -5.90 C:28 17.79 -7.66 C:18 12.44 -11.27 C:19 8.59 -13.39 O 27.05 -14.36 O 26.58 -11.97 O 23.26 -6.50 O 26.49 -8.27 O 7.36 -12.73 O 18.81 -12.35 C:3 6.10 -16.36 C:2 6.10 -14.86 C:6 9.90 -17.10 C:4 7.36 -17.10 C:7 11.14 -16.36 C:106 25.19 -12.27 C:27 19.67 -9.72 C:15 13.74 -14.53 C:16 14.55 -13.39 C:11 9.90 -12.70 C:12 11.14 -11.95 C:21 13.87 -9.54 C:23 16.02 -9.27 O 24.75 -13.60 O 20.61 -10.77 O 15.33 -8.37 O 26.06 -9.60 O 21.46 -8.12 O 24.18 -7.53 O 22.90 -11.52 O 16.54 -11.66 C:105001 25.68 -14.64 C:104001 27.01 -10.64 C:102001 21.89 -6.79 C:103001 25.55 -7.24 C:1 7.36 -14.12 C:26 17.89 -11.35 C:5 8.59 -16.36 C:105 24.26 -11.23 C:101 21.97 -10.47 C:25 18.30 -10.01 C:104 24.70 -9.90 C:102 22.40 -9.16 C:103 23.76 -8.87 C:22 15.57 -10.59 C:24 17.36 -8.98 C:8 11.14 -14.86 C:14 12.44 -14.12 C:17 13.74 -12.24 C:20 14.17 -10.88 C:9 9.90 -14.12 C:13 12.44 -12.70 C:10 8.59 -14.86 54 1 -2 56 2 -1 57 3 -2 58 4 -2 59 5 -1 60 6 -2 7 41 1 8 42 1 9 43 1 10 44 1 55 11 -2 61 12 -1 62 13 -1 14 41 2 15 42 2 16 43 2 17 44 2 18 45 2 19 46 2 20 21 2 20 23 1 21 45 1 22 24 1 22 47 2 23 47 1 24 56 1 25 33 1 48 25 -1 26 34 1 50 26 -1 27 28 1 27 57 1 28 58 1 29 30 1 29 60 1 30 61 1 31 35 1 31 59 1 32 54 1 32 55 1 33 41 1 49 34 -1 35 55 1 36 42 1 51 36 -2 37 43 1 52 37 -2 38 44 1 53 38 -1 39 48 1 39 49 1 40 46 1 40 54 1 45 62 1 46 50 1 47 62 1 48 51 1 49 52 1 50 55 1 51 53 1 52 53 1 54 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-1 60 6 -2 7 41 1 8 42 1 9 43 1 10 44 1 55 11 -2 61 12 -1 62 13 -1 14 41 2 15 42 2 16 43 2 17 44 2 18 45 2 19 46 2 20 21 2 20 23 1 21 45 1 22 24 1 22 47 2 23 47 1 24 56 1 25 33 1 48 25 -1 26 34 1 50 26 -1 27 28 1 27 57 1 28 58 1 29 30 1 29 60 1 30 61 1 31 35 1 31 59 1 32 54 1 32 55 1 33 41 1 49 34 -1 35 55 1 36 42 1 51 36 -2 37 43 1 52 37 -2 38 44 1 53 38 -1 39 48 1 39 49 1 40 46 1 40 54 1 45 62 1 46 50 1 47 62 1 48 51 1 49 52 1 50 55 1 51 53 1 52 53 1 54 59 1 56 57 1 56 60 1 57 61 1 58 59 1 58 61 1 60 62 1', '62 68 H 15.57 -11.59 H 11.14 -13.77 H 12.44 -15.18 H 13.43 -13.24 H 13.35 -10.47 H 9.90 -15.18 C 25.25 -15.97 C 28.37 -10.34 C 20.95 -5.75 C 25.97 -5.90 C:25 17.79 -7.66 C:13 12.44 -11.27 C:19 8.59 -13.39 O 27.05 -14.36 O 26.58 -11.97 O 23.26 -6.50 O 26.49 -8.27 O 7.36 -12.73 O 18.81 -12.35 C:145 6.10 -16.36 C:128 6.10 -14.86 C:125 9.90 -17.10 C:34 7.36 -17.10 C:31 11.14 -16.36 C:62 25.19 -12.27 C:71 19.67 -9.72 C:24 13.74 -14.53 C:26 14.55 -13.39 C:24 9.90 -12.70 C:40 11.14 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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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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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