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
(19828, 'Withametelin M', '', '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[CH:4]=[CH:3][CH2:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][C@@H:12](O)[C@@:13]45[CH3:18])[C:25](=[CH2:27])[C:26](=O)O6', '[H][C@@]16C[C@@](C)(OC[C@@]1([H])[C@@]5([H])CC[C@@]4([H])[C@]3([H])CC=C2C=CCC(=O)[C@]2(C)[C@@]3([H])C[C@@H](O)[C@@]45C)C(=C)C(=O)O6', '[H][C@@:76]16[CH2:34][C@@:69]([CH3:26])(O[CH2:62][C@@:39]1([H])[C@@:49]5([H])[CH2:27][CH2:24][C@@:54]4([H])[C@:31]3([H])[CH2:31][CH:122]=[C:141]2[CH:129]=[CH:127][CH2:40][C:210](=O)[C@:52]2([CH3:20])[C@@:40]3([H])[CH2:33][C@@H:77](O)[C@@:48]45[CH3:7])[C:139](=[CH2:130])[C:165](=O)O6', '39 44 H 19.90 -10.63 H 15.49 -12.80 H 17.69 -9.51 H 16.79 -14.21 H 17.77 -12.28 H 14.25 -14.21 C:27 24.00 -8.77 C:28 22.13 -6.69 C:19 12.92 -12.43 C:18 16.79 -10.31 O 23.14 -11.39 O 11.69 -11.77 O 15.49 -9.59 C:3 10.45 -15.40 C:4 11.69 -16.13 C:6 14.25 -16.13 C:2 10.45 -13.90 C:7 15.49 -15.40 C:15 18.08 -13.58 C:16 18.89 -12.43 C:21 18.21 -8.58 C:11 14.25 -11.74 C:23 20.35 -8.31 O 19.66 -7.40 O 20.88 -10.70 C:25 22.64 -9.06 C:26 22.23 -10.39 C:1 11.69 -13.17 C:5 12.92 -15.40 C:12 15.49 -10.99 C:22 19.90 -9.63 C:8 15.49 -13.90 C:20 18.51 -9.92 C:14 16.79 -13.17 C:17 18.08 -11.28 C:9 14.25 -13.17 C:24 21.70 -8.02 C:10 12.92 -13.90 C:13 16.79 -11.74 31 1 -2 32 2 -1 33 3 -1 34 4 -2 35 5 -2 36 6 -2 7 26 2 37 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 30 13 -1 14 15 2 14 17 1 15 29 1 16 18 1 16 29 2 17 28 1 18 32 1 19 20 1 19 34 1 20 35 1 21 24 1 21 33 1 22 30 1 22 36 1 23 31 1 23 37 1 24 37 1 25 27 1 25 31 1 26 27 1 26 37 1 28 38 1 29 38 1 30 39 1 31 33 1 32 34 1 32 36 1 33 35 1 34 39 1 35 39 1 36 38 1', '39 44 H 19.90 -10.63 H 15.49 -12.80 H 17.69 -9.51 H 16.79 -14.21 H 17.77 -12.28 H 14.25 -14.21 C 24.00 -8.77 C 22.13 -6.69 C 12.92 -12.43 C 16.79 -10.31 O 23.14 -11.39 O 11.69 -11.77 O 15.49 -9.59 C 10.45 -15.40 C 11.69 -16.13 C 14.25 -16.13 C 10.45 -13.90 C 15.49 -15.40 C 18.08 -13.58 C 18.89 -12.43 C 18.21 -8.58 C 14.25 -11.74 C 20.35 -8.31 O 19.66 -7.40 O 20.88 -10.70 C 22.64 -9.06 C 22.23 -10.39 C 11.69 -13.17 C 12.92 -15.40 C 15.49 -10.99 C 19.90 -9.63 C 15.49 -13.90 C 18.51 -9.92 C 16.79 -13.17 C 18.08 -11.28 C 14.25 -13.17 C 21.70 -8.02 C 12.92 -13.90 C 16.79 -11.74 31 1 -2 32 2 -1 33 3 -1 34 4 -2 35 5 -2 36 6 -2 7 26 2 37 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 30 13 -1 14 15 2 14 17 1 15 29 1 16 18 1 16 29 2 17 28 1 18 32 1 19 20 1 19 34 1 20 35 1 21 24 1 21 33 1 22 30 1 22 36 1 23 31 1 23 37 1 24 37 1 25 27 1 25 31 1 26 27 1 26 37 1 28 38 1 29 38 1 30 39 1 31 33 1 32 34 1 32 36 1 33 35 1 34 39 1 35 39 1 36 38 1', '39 44 H 19.90 -10.63 H 15.49 -12.80 H 17.69 -9.51 H 16.79 -14.21 H 17.77 -12.28 H 14.25 -14.21 C:130 24.00 -8.77 C:26 22.13 -6.69 C:20 12.92 -12.43 C:7 16.79 -10.31 O 23.14 -11.39 O 11.69 -11.77 O 15.49 -9.59 C:127 10.45 -15.40 C:129 11.69 -16.13 C:122 14.25 -16.13 C:40 10.45 -13.90 C:31 15.49 -15.40 C:24 18.08 -13.58 C:27 18.89 -12.43 C:62 18.21 -8.58 C:33 14.25 -11.74 C:34 20.35 -8.31 O 19.66 -7.40 O 20.88 -10.70 C:139 22.64 -9.06 C:165 22.23 -10.39 C:210 11.69 -13.17 C:141 12.92 -15.40 C:77 15.49 -10.99 C:76 19.90 -9.63 C:31 15.49 -13.90 C:39 18.51 -9.92 C:54 16.79 -13.17 C:49 18.08 -11.28 C:40 14.25 -13.17 C:69 21.70 -8.02 C:52 12.92 -13.90 C:48 16.79 -11.74 31 1 -2 32 2 -1 33 3 -1 34 4 -2 35 5 -2 36 6 -2 7 26 2 37 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 30 13 -1 14 15 2 14 17 1 15 29 1 16 18 1 16 29 2 17 28 1 18 32 1 19 20 1 19 34 1 20 35 1 21 24 1 21 33 1 22 30 1 22 36 1 23 31 1 23 37 1 24 37 1 25 27 1 25 31 1 26 27 1 26 37 1 28 38 1 29 38 1 30 39 1 31 33 1 32 34 1 32 36 1 33 35 1 34 39 1 35 39 1 36 38 1', 'C28H36O5', 452.344, 'C+M', 'np07_1127_5', 4970, '', '', '1', 34, NULL, NULL),
(19829, 'Withametelin N', '', '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]6([H])[C@:8]4([H])[CH2:7][C@H:6]2O[C@:5]23[CH2:4][C@H:3](O)[CH2:2][C:1](=O)[C@:10]3([CH3:19])[C@@:9]4([H])[CH2:11][CH2:12][C@:13]56[CH3:18])[C:25](=[CH2:27])[C:26](=O)O7', '[H][C@@]17C[C@@](C)(OC[C@@]1([H])[C@@]5([H])CC[C@@]6([H])[C@]4([H])C[C@H]2O[C@]23C[C@H](O)CC(=O)[C@]3(C)[C@@]4([H])CC[C@]56C)C(=C)C(=O)O7', '[H][C@@:75]17[CH2:33][C@@:69]([CH3:26])(O[CH2:60][C@@:40]1([H])[C@@:47]5([H])[CH2:26][CH2:24][C@@:56]6([H])[C@:29]4([H])[CH2:31][C@H:62]2O[C@:62]23[CH2:40][C@H:64](O)[CH2:45][C:211](=O)[C@:52]3([CH3:14])[C@@:43]4([H])[CH2:22][CH2:39][C@:43]56[CH3:12])[C:139](=[CH2:130])[C:165](=O)O7', '40 46 H 20.49 -10.28 H 18.36 -11.93 H 17.39 -13.86 H 14.85 -13.86 H 18.28 -9.16 H 16.09 -12.45 C:27 24.59 -8.42 C:28 22.72 -6.35 C:18 17.39 -9.96 C:19 13.52 -12.08 O 23.73 -11.04 O 12.29 -11.42 O 9.86 -15.78 C:16 19.48 -12.08 C:15 18.67 -13.23 C:11 14.85 -11.39 C:12 16.09 -10.64 C:2 11.05 -13.55 C:21 18.80 -8.23 C:7 16.09 -15.05 C:4 12.29 -15.78 C:23 20.94 -7.96 O 20.25 -7.06 O 21.47 -10.35 O 13.60 -16.47 C:25 23.23 -8.71 C:26 22.82 -10.04 C:1 12.29 -12.82 C:3 11.05 -15.05 C:6 14.85 -15.78 C:22 20.49 -9.28 C:24 22.29 -7.67 C:17 18.67 -10.93 C:14 17.39 -12.82 C:9 14.85 -12.82 C:20 19.10 -9.57 C:8 16.09 -13.55 C:13 17.39 -11.39 C:10 13.52 -13.55 C:5 13.52 -15.05 31 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 37 6 -1 7 26 2 32 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 29 13 -2 14 15 1 14 33 1 15 34 1 16 17 1 16 35 1 17 38 1 18 28 1 18 29 1 19 23 1 19 36 1 20 30 1 20 37 1 21 29 1 21 40 1 22 31 1 22 32 1 23 32 1 24 27 1 24 31 1 30 25 -1 40 25 -1 26 27 1 26 32 1 28 39 1 30 40 1 31 36 1 33 36 1 33 38 1 34 37 1 34 38 1 35 37 1 35 39 1 39 40 1', '40 46 H 20.49 -10.28 H 18.36 -11.93 H 17.39 -13.86 H 14.85 -13.86 H 18.28 -9.16 H 16.09 -12.45 C 24.59 -8.42 C 22.72 -6.35 C 17.39 -9.96 C 13.52 -12.08 O 23.73 -11.04 O 12.29 -11.42 O 9.86 -15.78 C 19.48 -12.08 C 18.67 -13.23 C 14.85 -11.39 C 16.09 -10.64 C 11.05 -13.55 C 18.80 -8.23 C 16.09 -15.05 C 12.29 -15.78 C 20.94 -7.96 O 20.25 -7.06 O 21.47 -10.35 O 13.60 -16.47 C 23.23 -8.71 C 22.82 -10.04 C 12.29 -12.82 C 11.05 -15.05 C 14.85 -15.78 C 20.49 -9.28 C 22.29 -7.67 C 18.67 -10.93 C 17.39 -12.82 C 14.85 -12.82 C 19.10 -9.57 C 16.09 -13.55 C 17.39 -11.39 C 13.52 -13.55 C 13.52 -15.05 31 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 37 6 -1 7 26 2 32 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 29 13 -2 14 15 1 14 33 1 15 34 1 16 17 1 16 35 1 17 38 1 18 28 1 18 29 1 19 23 1 19 36 1 20 30 1 20 37 1 21 29 1 21 40 1 22 31 1 22 32 1 23 32 1 24 27 1 24 31 1 30 25 -1 40 25 -1 26 27 1 26 32 1 28 39 1 30 40 1 31 36 1 33 36 1 33 38 1 34 37 1 34 38 1 35 37 1 35 39 1 39 40 1', '40 46 H 20.49 -10.28 H 18.36 -11.93 H 17.39 -13.86 H 14.85 -13.86 H 18.28 -9.16 H 16.09 -12.45 C:130 24.59 -8.42 C:26 22.72 -6.35 C:12 17.39 -9.96 C:14 13.52 -12.08 O 23.73 -11.04 O 12.29 -11.42 O 9.86 -15.78 C:26 19.48 -12.08 C:24 18.67 -13.23 C:22 14.85 -11.39 C:39 16.09 -10.64 C:45 11.05 -13.55 C:60 18.80 -8.23 C:31 16.09 -15.05 C:40 12.29 -15.78 C:33 20.94 -7.96 O 20.25 -7.06 O 21.47 -10.35 O 13.60 -16.47 C:139 23.23 -8.71 C:165 22.82 -10.04 C:211 12.29 -12.82 C:64 11.05 -15.05 C:62 14.85 -15.78 C:75 20.49 -9.28 C:69 22.29 -7.67 C:47 18.67 -10.93 C:56 17.39 -12.82 C:43 14.85 -12.82 C:40 19.10 -9.57 C:29 16.09 -13.55 C:43 17.39 -11.39 C:52 13.52 -13.55 C:62 13.52 -15.05 31 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 37 6 -1 7 26 2 32 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 29 13 -2 14 15 1 14 33 1 15 34 1 16 17 1 16 35 1 17 38 1 18 28 1 18 29 1 19 23 1 19 36 1 20 30 1 20 37 1 21 29 1 21 40 1 22 31 1 22 32 1 23 32 1 24 27 1 24 31 1 30 25 -1 40 25 -1 26 27 1 26 32 1 28 39 1 30 40 1 31 36 1 33 36 1 33 38 1 34 37 1 34 38 1 35 37 1 35 39 1 39 40 1', 'C28H38O6', 470.344, 'C', 'np07_1127_6', 4970, '', '', '1', 34, NULL, NULL),
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(19839, 'Withangulatin G', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@:17]4(O)[C@@H:16](O)[CH2:15][C@@:14]3(O)[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1(O)[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@]4(O)[C@@H](O)C[C@@]3(O)[C@]2([H])C[C@@H](O)[C@@]1(O)[C@@H](O)C=CC(=O)[C@]1(C)[C@@]2([H])CC[C@@]34C)CC(C)=C(C)C(=O)O5', '[H][C@:81]5([C@:75]([CH3:20])(O)[C@:88]4(O)[C@@H:82](O)[CH2:37][C@@:82]3(O)[C@:40]2([H])[CH2:31][C@@H:67](O)[C@@:80]1(O)[C@@H:65](O)[CH:147]=[CH:126][C:202](=O)[C@:58]1([CH3:10])[C@@:39]2([H])[CH2:24][CH2:37][C@@:55]34[CH3:21])[CH2:35][C:151]([CH3:20])=[C:121]([CH3:13])[C:167](=O)O5', '41 45 H 19.90 -9.90 H 14.23 -13.47 H 15.48 -12.06 C:28 22.12 -5.98 C:27 23.99 -8.04 C:21 18.21 -7.86 C:18 16.78 -9.58 C:19 12.91 -11.70 O 11.68 -11.05 O 23.15 -10.68 O 11.68 -16.81 O 14.23 -16.82 O 20.31 -11.71 O 17.19 -8.58 O 16.79 -13.82 O 12.87 -16.07 O 17.66 -11.87 C:2 10.47 -13.16 C:3 10.47 -14.67 C:11 14.22 -11.02 C:12 15.48 -10.29 C:23 20.34 -7.59 C:7 15.48 -14.67 C:15 18.08 -12.83 O 20.87 -9.97 C:24 21.69 -7.29 C:25 22.63 -8.33 C:1 11.68 -12.41 C:26 22.21 -9.67 C:4 11.68 -15.42 C:6 14.22 -15.42 C:16 18.91 -11.70 C:22 19.90 -8.90 C:20 18.51 -9.19 C:9 14.23 -12.41 C:8 15.48 -13.16 C:13 16.78 -11.02 C:10 12.91 -13.16 C:14 16.78 -12.41 C:5 12.91 -14.67 C:17 18.08 -10.56 33 1 -2 35 2 -2 36 3 -1 4 26 1 5 27 1 34 6 -2 37 7 -1 38 8 -1 9 28 2 10 29 2 30 11 -1 31 12 -1 32 13 -1 34 14 -1 39 15 -2 40 16 -2 41 17 -1 18 19 2 18 28 1 19 30 1 20 21 1 20 35 1 21 37 1 22 26 1 22 33 1 23 31 1 23 36 1 24 32 1 24 39 1 25 29 1 25 33 1 26 27 2 27 29 1 28 38 1 30 40 1 31 40 1 32 41 1 33 34 1 34 41 1 35 36 1 35 38 1 36 39 1 37 39 1 37 41 1 38 40 1', '41 45 H 19.90 -9.90 H 14.23 -13.47 H 15.48 -12.06 C 22.12 -5.98 C 23.99 -8.04 C 18.21 -7.86 C 16.78 -9.58 C 12.91 -11.70 O 11.68 -11.05 O 23.15 -10.68 O 11.68 -16.81 O 14.23 -16.82 O 20.31 -11.71 O 17.19 -8.58 O 16.79 -13.82 O 12.87 -16.07 O 17.66 -11.87 C 10.47 -13.16 C 10.47 -14.67 C 14.22 -11.02 C 15.48 -10.29 C 20.34 -7.59 C 15.48 -14.67 C 18.08 -12.83 O 20.87 -9.97 C 21.69 -7.29 C 22.63 -8.33 C 11.68 -12.41 C 22.21 -9.67 C 11.68 -15.42 C 14.22 -15.42 C 18.91 -11.70 C 19.90 -8.90 C 18.51 -9.19 C 14.23 -12.41 C 15.48 -13.16 C 16.78 -11.02 C 12.91 -13.16 C 16.78 -12.41 C 12.91 -14.67 C 18.08 -10.56 33 1 -2 35 2 -2 36 3 -1 4 26 1 5 27 1 34 6 -2 37 7 -1 38 8 -1 9 28 2 10 29 2 30 11 -1 31 12 -1 32 13 -1 34 14 -1 39 15 -2 40 16 -2 41 17 -1 18 19 2 18 28 1 19 30 1 20 21 1 20 35 1 21 37 1 22 26 1 22 33 1 23 31 1 23 36 1 24 32 1 24 39 1 25 29 1 25 33 1 26 27 2 27 29 1 28 38 1 30 40 1 31 40 1 32 41 1 33 34 1 34 41 1 35 36 1 35 38 1 36 39 1 37 39 1 37 41 1 38 40 1', '41 45 H 19.90 -9.90 H 14.23 -13.47 H 15.48 -12.06 C:20 22.12 -5.98 C:13 23.99 -8.04 C:20 18.21 -7.86 C:21 16.78 -9.58 C:10 12.91 -11.70 O 11.68 -11.05 O 23.15 -10.68 O 11.68 -16.81 O 14.23 -16.82 O 20.31 -11.71 O 17.19 -8.58 O 16.79 -13.82 O 12.87 -16.07 O 17.66 -11.87 C:126 10.47 -13.16 C:147 10.47 -14.67 C:24 14.22 -11.02 C:37 15.48 -10.29 C:35 20.34 -7.59 C:31 15.48 -14.67 C:37 18.08 -12.83 O 20.87 -9.97 C:151 21.69 -7.29 C:121 22.63 -8.33 C:202 11.68 -12.41 C:167 22.21 -9.67 C:65 11.68 -15.42 C:67 14.22 -15.42 C:82 18.91 -11.70 C:81 19.90 -8.90 C:75 18.51 -9.19 C:39 14.23 -12.41 C:40 15.48 -13.16 C:55 16.78 -11.02 C:58 12.91 -13.16 C:82 16.78 -12.41 C:80 12.91 -14.67 C:88 18.08 -10.56 33 1 -2 35 2 -2 36 3 -1 4 26 1 5 27 1 34 6 -2 37 7 -1 38 8 -1 9 28 2 10 29 2 30 11 -1 31 12 -1 32 13 -1 34 14 -1 39 15 -2 40 16 -2 41 17 -1 18 19 2 18 28 1 19 30 1 20 21 1 20 35 1 21 37 1 22 26 1 22 33 1 23 31 1 23 36 1 24 32 1 24 39 1 25 29 1 25 33 1 26 27 2 27 29 1 28 38 1 30 40 1 31 40 1 32 41 1 33 34 1 34 41 1 35 36 1 35 38 1 36 39 1 37 39 1 37 41 1 38 40 1', 'C28H40O10', 536.317, 'P', 'np07_1146_6', 4971, '', '', '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
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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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(19875, 'ajugin A', '14x,20,28-Trihydroxy-1-oxo-(20R,22R)-witha-3,5,24-trienolide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4(O)[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH:4]=[CH:3][CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH2:28]O)=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@@]3([H])CC[C@@]4(O)[C@]2([H])CC=C1C=CCC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(CO)=C(C)C(=O)O5', '[H][C@:82]5([C@:79]([CH3:20])(O)[C@@:50]3([H])[CH2:36][CH2:25][C@@:84]4(O)[C@:36]2([H])[CH2:38][CH:121]=[C:140]1[CH:129]=[CH:127][CH2:40][C:212](=O)[C@:54]1([CH3:19])[C@@:34]2([H])[CH2:21][CH2:30][C@:49]34[CH3:16])[CH2:32][C:152]([CH2:62]O)=[C:121]([CH3:12])[C:167](=O)O5', '38 42 H 19.91 -10.76 H 17.76 -12.41 H 15.46 -12.94 H 14.22 -14.35 C:27 24.04 -8.88 C:21 18.21 -8.69 C:18 16.75 -10.43 C:19 12.90 -12.57 O 11.66 -11.91 O 23.19 -11.54 O 23.51 -6.51 O 17.19 -9.43 O 16.75 -14.69 C:3 10.41 -15.54 C:4 11.66 -16.29 C:6 14.22 -16.29 C:28 22.16 -6.80 C:2 10.41 -14.05 C:7 15.46 -15.54 C:16 18.91 -12.57 C:11 14.22 -11.88 C:12 15.46 -11.14 C:15 18.08 -13.71 C:23 20.35 -8.42 O 20.89 -10.83 C:25 22.67 -9.16 C:1 11.66 -13.29 C:26 22.26 -10.52 C:5 12.90 -15.54 C:24 21.72 -8.13 C:22 19.91 -9.75 C:20 18.51 -10.05 C:17 18.08 -11.42 C:8 15.46 -14.05 C:9 14.22 -13.29 C:13 16.75 -11.88 C:10 12.90 -14.05 C:14 16.77 -13.29 31 1 -2 33 2 -2 34 3 -1 35 4 -2 5 26 1 32 6 -2 36 7 -1 37 8 -1 9 27 2 10 28 2 11 17 1 32 12 -1 38 13 -2 14 15 2 14 18 1 15 29 1 16 19 1 16 29 2 17 30 1 18 27 1 19 34 1 20 23 1 20 33 1 21 22 1 21 35 1 22 36 1 23 38 1 24 30 1 24 31 1 25 28 1 25 31 1 26 28 1 26 30 2 27 37 1 29 37 1 31 32 1 32 33 1 33 36 1 34 35 1 34 38 1 35 37 1 36 38 1', '38 42 H 19.91 -10.76 H 17.76 -12.41 H 15.46 -12.94 H 14.22 -14.35 C 24.04 -8.88 C 18.21 -8.69 C 16.75 -10.43 C 12.90 -12.57 O 11.66 -11.91 O 23.19 -11.54 O 23.51 -6.51 O 17.19 -9.43 O 16.75 -14.69 C 10.41 -15.54 C 11.66 -16.29 C 14.22 -16.29 C 22.16 -6.80 C 10.41 -14.05 C 15.46 -15.54 C 18.91 -12.57 C 14.22 -11.88 C 15.46 -11.14 C 18.08 -13.71 C 20.35 -8.42 O 20.89 -10.83 C 22.67 -9.16 C 11.66 -13.29 C 22.26 -10.52 C 12.90 -15.54 C 21.72 -8.13 C 19.91 -9.75 C 18.51 -10.05 C 18.08 -11.42 C 15.46 -14.05 C 14.22 -13.29 C 16.75 -11.88 C 12.90 -14.05 C 16.77 -13.29 31 1 -2 33 2 -2 34 3 -1 35 4 -2 5 26 1 32 6 -2 36 7 -1 37 8 -1 9 27 2 10 28 2 11 17 1 32 12 -1 38 13 -2 14 15 2 14 18 1 15 29 1 16 19 1 16 29 2 17 30 1 18 27 1 19 34 1 20 23 1 20 33 1 21 22 1 21 35 1 22 36 1 23 38 1 24 30 1 24 31 1 25 28 1 25 31 1 26 28 1 26 30 2 27 37 1 29 37 1 31 32 1 32 33 1 33 36 1 34 35 1 34 38 1 35 37 1 36 38 1', '38 42 H 19.91 -10.76 H 17.76 -12.41 H 15.46 -12.94 H 14.22 -14.35 C:12 24.04 -8.88 C:20 18.21 -8.69 C:16 16.75 -10.43 C:19 12.90 -12.57 O 11.66 -11.91 O 23.19 -11.54 O 23.51 -6.51 O 17.19 -9.43 O 16.75 -14.69 C:127 10.41 -15.54 C:129 11.66 -16.29 C:121 14.22 -16.29 C:62 22.16 -6.80 C:40 10.41 -14.05 C:38 15.46 -15.54 C:36 18.91 -12.57 C:21 14.22 -11.88 C:30 15.46 -11.14 C:25 18.08 -13.71 C:32 20.35 -8.42 O 20.89 -10.83 C:121 22.67 -9.16 C:212 11.66 -13.29 C:167 22.26 -10.52 C:140 12.90 -15.54 C:152 21.72 -8.13 C:82 19.91 -9.75 C:79 18.51 -10.05 C:50 18.08 -11.42 C:36 15.46 -14.05 C:34 14.22 -13.29 C:49 16.75 -11.88 C:54 12.90 -14.05 C:84 16.77 -13.29 31 1 -2 33 2 -2 34 3 -1 35 4 -2 5 26 1 32 6 -2 36 7 -1 37 8 -1 9 27 2 10 28 2 11 17 1 32 12 -1 38 13 -2 14 15 2 14 18 1 15 29 1 16 19 1 16 29 2 17 30 1 18 27 1 19 34 1 20 23 1 20 33 1 21 22 1 21 35 1 22 36 1 23 38 1 24 30 1 24 31 1 25 28 1 25 31 1 26 28 1 26 30 2 27 37 1 29 37 1 31 32 1 32 33 1 33 36 1 34 35 1 34 38 1 35 37 1 36 38 1', 'C28H38O6', 470.328, 'C+M', 'np99_1290_1', 4978, '', '', '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
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(19887, 'Withanolide Z', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH3:21])[C@@:17]1([H])[CH2:16][CH2:15][C@:14]2([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]3([H])[C@@:8]2([H])[C@@H:7](Cl)[C@H:6](O)[C@@:5]4(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]34[CH3:19])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@@H](C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@@H](Cl)[C@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)CC(C)=C(C)C(=O)O5', '[H][C@:78]5([C@@H:39]([CH3:14])[C@@:51]1([H])[CH2:28][CH2:27][C@:56]2([H])[C@:45]1([CH3:13])[CH2:40][CH2:25][C@@:43]3([H])[C@@:43]2([H])[C@@H:69](Cl)[C@H:76](O)[C@@:78]4(O)[CH2:36][CH:141]=[CH:128][C:202](=O)[C@:51]34[CH3:15])[CH2:30][C:149]([CH3:21])=[C:122]([CH3:13])[C:167](=O)O5', '39 43 H 19.97 -9.90 H 17.79 -11.58 H 16.80 -13.53 H 14.23 -13.53 H 15.48 -12.10 C:28 22.23 -5.92 C:27 24.12 -8.02 C:21 17.60 -8.11 C:18 16.80 -9.57 C:19 12.91 -11.73 O 11.66 -11.07 O 23.27 -10.69 O 14.23 -16.88 O 12.94 -16.11 Cl 16.69 -15.43 C:3 10.41 -14.72 C:2 10.41 -13.22 C:4 11.66 -15.48 C:16 18.95 -11.73 C:15 18.11 -12.88 C:11 14.23 -11.03 C:12 15.48 -10.28 C:23 20.42 -7.56 O 20.96 -9.97 C:24 21.80 -7.27 C:25 22.75 -8.31 C:1 11.66 -12.46 C:26 22.33 -9.66 C:20 18.55 -9.20 C:6 14.23 -15.48 C:7 15.48 -14.72 C:22 19.97 -8.90 C:17 18.11 -10.57 C:14 16.80 -12.46 C:9 14.23 -12.46 C:13 16.80 -11.03 C:8 15.48 -13.22 C:10 12.91 -13.22 C:5 12.91 -14.72 32 1 -2 33 2 -2 34 3 -2 35 4 -2 37 5 -1 6 25 1 7 26 1 29 8 -2 36 9 -1 38 10 -1 11 27 2 12 28 2 30 13 -2 39 14 -2 31 15 -1 16 17 2 16 18 1 17 27 1 18 39 1 19 20 1 19 33 1 20 34 1 21 22 1 21 35 1 22 36 1 23 25 1 23 32 1 24 28 1 24 32 1 25 26 2 26 28 1 27 38 1 29 32 1 29 33 1 30 31 1 30 39 1 31 37 1 33 36 1 34 36 1 34 37 1 35 37 1 35 38 1 38 39 1', '39 43 H 19.97 -9.90 H 17.79 -11.58 H 16.80 -13.53 H 14.23 -13.53 H 15.48 -12.10 C 22.23 -5.92 C 24.12 -8.02 C 17.60 -8.11 C 16.80 -9.57 C 12.91 -11.73 O 11.66 -11.07 O 23.27 -10.69 O 14.23 -16.88 O 12.94 -16.11 Cl 16.69 -15.43 C 10.41 -14.72 C 10.41 -13.22 C 11.66 -15.48 C 18.95 -11.73 C 18.11 -12.88 C 14.23 -11.03 C 15.48 -10.28 C 20.42 -7.56 O 20.96 -9.97 C 21.80 -7.27 C 22.75 -8.31 C 11.66 -12.46 C 22.33 -9.66 C 18.55 -9.20 C 14.23 -15.48 C 15.48 -14.72 C 19.97 -8.90 C 18.11 -10.57 C 16.80 -12.46 C 14.23 -12.46 C 16.80 -11.03 C 15.48 -13.22 C 12.91 -13.22 C 12.91 -14.72 32 1 -2 33 2 -2 34 3 -2 35 4 -2 37 5 -1 6 25 1 7 26 1 29 8 -2 36 9 -1 38 10 -1 11 27 2 12 28 2 30 13 -2 39 14 -2 31 15 -1 16 17 2 16 18 1 17 27 1 18 39 1 19 20 1 19 33 1 20 34 1 21 22 1 21 35 1 22 36 1 23 25 1 23 32 1 24 28 1 24 32 1 25 26 2 26 28 1 27 38 1 29 32 1 29 33 1 30 31 1 30 39 1 31 37 1 33 36 1 34 36 1 34 37 1 35 37 1 35 38 1 38 39 1', '39 43 H 19.97 -9.90 H 17.79 -11.58 H 16.80 -13.53 H 14.23 -13.53 H 15.48 -12.10 C:21 22.23 -5.92 C:13 24.12 -8.02 C:14 17.60 -8.11 C:13 16.80 -9.57 C:15 12.91 -11.73 O 11.66 -11.07 O 23.27 -10.69 O 14.23 -16.88 O 12.94 -16.11 Cl 16.69 -15.43 C:141 10.41 -14.72 C:128 10.41 -13.22 C:36 11.66 -15.48 C:28 18.95 -11.73 C:27 18.11 -12.88 C:25 14.23 -11.03 C:40 15.48 -10.28 C:30 20.42 -7.56 O 20.96 -9.97 C:149 21.80 -7.27 C:122 22.75 -8.31 C:202 11.66 -12.46 C:167 22.33 -9.66 C:39 18.55 -9.20 C:76 14.23 -15.48 C:69 15.48 -14.72 C:78 19.97 -8.90 C:51 18.11 -10.57 C:56 16.80 -12.46 C:43 14.23 -12.46 C:45 16.80 -11.03 C:43 15.48 -13.22 C:51 12.91 -13.22 C:78 12.91 -14.72 32 1 -2 33 2 -2 34 3 -2 35 4 -2 37 5 -1 6 25 1 7 26 1 29 8 -2 36 9 -1 38 10 -1 11 27 2 12 28 2 30 13 -2 39 14 -2 31 15 -1 16 17 2 16 18 1 17 27 1 18 39 1 19 20 1 19 33 1 20 34 1 21 22 1 21 35 1 22 36 1 23 25 1 23 32 1 24 28 1 24 32 1 25 26 2 26 28 1 27 38 1 29 32 1 29 33 1 30 31 1 30 39 1 31 37 1 33 36 1 34 36 1 34 37 1 35 37 1 35 38 1 38 39 1', 'C28H39ClO5', 490.789, 'C', 'pm08_1745_1', 4983, 'Error in chemical shift C-13 (4.5 ppm in paper)', '', '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
(19888, 'Withanoside I', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@@H:20]([CH3:21])[C@@:17]1([H])[CH2:16][CH2:15][C@:14]2([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]5([H])[C@@:8]2([H])[C@@H:7]3O[C@@H:6]3[C@@:5]6(O)[CH2:4][C@@H:3](O[C@@H:101]4O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O)[CH2:2][C@H:1](O)[C@:10]56[CH3:19])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O7', '[H][C@]7([C@@H](C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@@]5([H])[C@@]2([H])[C@@H]3O[C@@H]3[C@@]6(O)C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H](O)[C@]56C)CC(C)=C(C)C(=O)O7', '[H][C@:79]7([C@@H:39]([CH3:13])[C@@:52]1([H])[CH2:24][CH2:28][C@:52]2([H])[C@:44]1([CH3:12])[CH2:40][CH2:21][C@@:35]5([H])[C@@:36]2([H])[C@@H:56]3O[C@@H:58]3[C@@:74]6(O)[CH2:39][C@@H:72](O[C@@H:103]4O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]4O)[CH2:38][C@H:73](O)[C@:41]56[CH3:16])[CH2:30][C:150]([CH3:20])=[C:122]([CH3:13])[C:167](=O)O7', '50 56 H 22.97 -9.96 H 20.81 -11.63 H 19.81 -13.58 H 17.23 -13.58 H 18.48 -12.16 C:28 25.24 -5.96 C:27 27.12 -8.07 C:21 20.64 -8.20 C:18 19.81 -9.63 C:19 15.90 -11.79 O 26.27 -10.75 O 8.54 -10.58 O 14.64 -11.11 O 7.33 -15.43 O 7.33 -12.63 O 9.75 -16.84 O 15.90 -16.11 C:106 9.75 -11.25 C:16 21.96 -11.79 C:15 21.13 -12.92 C:11 17.23 -11.11 C:12 18.48 -10.34 C:2 13.39 -13.27 C:23 23.41 -7.61 C:4 14.64 -15.54 O 12.18 -15.43 O 10.96 -13.32 O 18.48 -16.19 O 23.96 -10.03 C:24 24.81 -7.31 C:25 25.75 -8.36 C:26 25.34 -9.72 C:3 13.39 -14.77 C:20 21.57 -9.24 C:1 14.64 -12.50 C:103 8.54 -14.71 C:104 8.54 -13.32 C:102 9.75 -15.43 C:105 9.75 -12.63 C:101 10.96 -14.71 C:7 18.48 -14.77 C:6 17.23 -15.54 C:22 22.97 -8.94 C:17 21.13 -10.63 C:14 19.81 -12.50 C:9 17.23 -12.50 C:13 19.81 -11.11 C:8 18.48 -13.27 C:10 15.90 -13.27 C:5 15.90 -14.77 43 1 -2 44 2 -2 45 3 -2 46 4 -2 48 5 -1 6 30 1 7 31 1 34 8 -2 47 9 -1 49 10 -1 11 32 2 12 18 1 35 13 -2 36 14 -1 37 15 -2 38 16 -2 50 17 -2 39 18 -1 19 20 1 19 44 1 20 45 1 21 22 1 21 46 1 22 47 1 23 33 1 23 35 1 24 30 1 24 43 1 25 33 1 25 50 1 33 26 -1 40 26 -1 27 39 1 27 40 1 41 28 -2 42 28 -2 29 32 1 29 43 1 30 31 2 31 32 1 34 43 1 34 44 1 35 49 1 36 37 1 36 38 1 37 39 1 38 40 1 41 42 1 41 48 1 42 50 1 44 47 1 45 47 1 45 48 1 46 48 1 46 49 1 49 50 1', '50 56 H 22.97 -9.96 H 20.81 -11.63 H 19.81 -13.58 H 17.23 -13.58 H 18.48 -12.16 C 25.24 -5.96 C 27.12 -8.07 C 20.64 -8.20 C 19.81 -9.63 C 15.90 -11.79 O 26.27 -10.75 O 8.54 -10.58 O 14.64 -11.11 O 7.33 -15.43 O 7.33 -12.63 O 9.75 -16.84 O 15.90 -16.11 C 9.75 -11.25 C 21.96 -11.79 C 21.13 -12.92 C 17.23 -11.11 C 18.48 -10.34 C 13.39 -13.27 C 23.41 -7.61 C 14.64 -15.54 O 12.18 -15.43 O 10.96 -13.32 O 18.48 -16.19 O 23.96 -10.03 C 24.81 -7.31 C 25.75 -8.36 C 25.34 -9.72 C 13.39 -14.77 C 21.57 -9.24 C 14.64 -12.50 C 8.54 -14.71 C 8.54 -13.32 C 9.75 -15.43 C 9.75 -12.63 C 10.96 -14.71 C 18.48 -14.77 C 17.23 -15.54 C 22.97 -8.94 C 21.13 -10.63 C 19.81 -12.50 C 17.23 -12.50 C 19.81 -11.11 C 18.48 -13.27 C 15.90 -13.27 C 15.90 -14.77 43 1 -2 44 2 -2 45 3 -2 46 4 -2 48 5 -1 6 30 1 7 31 1 34 8 -2 47 9 -1 49 10 -1 11 32 2 12 18 1 35 13 -2 36 14 -1 37 15 -2 38 16 -2 50 17 -2 39 18 -1 19 20 1 19 44 1 20 45 1 21 22 1 21 46 1 22 47 1 23 33 1 23 35 1 24 30 1 24 43 1 25 33 1 25 50 1 33 26 -1 40 26 -1 27 39 1 27 40 1 41 28 -2 42 28 -2 29 32 1 29 43 1 30 31 2 31 32 1 34 43 1 34 44 1 35 49 1 36 37 1 36 38 1 37 39 1 38 40 1 41 42 1 41 48 1 42 50 1 44 47 1 45 47 1 45 48 1 46 48 1 46 49 1 49 50 1', '50 56 H 22.97 -9.96 H 20.81 -11.63 H 19.81 -13.58 H 17.23 -13.58 H 18.48 -12.16 C:20 25.24 -5.96 C:13 27.12 -8.07 C:13 20.64 -8.20 C:12 19.81 -9.63 C:16 15.90 -11.79 O 26.27 -10.75 O 8.54 -10.58 O 14.64 -11.11 O 7.33 -15.43 O 7.33 -12.63 O 9.75 -16.84 O 15.90 -16.11 C:63 9.75 -11.25 C:24 21.96 -11.79 C:28 21.13 -12.92 C:21 17.23 -11.11 C:40 18.48 -10.34 C:38 13.39 -13.27 C:30 23.41 -7.61 C:39 14.64 -15.54 O 12.18 -15.43 O 10.96 -13.32 O 18.48 -16.19 O 23.96 -10.03 C:150 24.81 -7.31 C:122 25.75 -8.36 C:167 25.34 -9.72 C:72 13.39 -14.77 C:39 21.57 -9.24 C:73 14.64 -12.50 C:78 8.54 -14.71 C:72 8.54 -13.32 C:75 9.75 -15.43 C:78 9.75 -12.63 C:103 10.96 -14.71 C:56 18.48 -14.77 C:58 17.23 -15.54 C:79 22.97 -8.94 C:52 21.13 -10.63 C:52 19.81 -12.50 C:35 17.23 -12.50 C:44 19.81 -11.11 C:36 18.48 -13.27 C:41 15.90 -13.27 C:74 15.90 -14.77 43 1 -2 44 2 -2 45 3 -2 46 4 -2 48 5 -1 6 30 1 7 31 1 34 8 -2 47 9 -1 49 10 -1 11 32 2 12 18 1 35 13 -2 36 14 -1 37 15 -2 38 16 -2 50 17 -2 39 18 -1 19 20 1 19 44 1 20 45 1 21 22 1 21 46 1 22 47 1 23 33 1 23 35 1 24 30 1 24 43 1 25 33 1 25 50 1 33 26 -1 40 26 -1 27 39 1 27 40 1 41 28 -2 42 28 -2 29 32 1 29 43 1 30 31 2 31 32 1 34 43 1 34 44 1 35 49 1 36 37 1 36 38 1 37 39 1 38 40 1 41 42 1 41 48 1 42 50 1 44 47 1 45 47 1 45 48 1 46 48 1 46 49 1 49 50 1', 'C34H52O11', 636.397, 'P', 'bmc01_1499_1', 4984, '', '', '1', 34, NULL, NULL),
(19889, 'Withanoside II', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]8([C@@H:20]([CH3:21])[C@@:17]1([H])[CH2:16][CH2:15][C@:14]2([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]6([H])[C@@:8]2([H])[C@@H:7]3O[C@@H:6]3[C@@:5]7(O)[CH2:4][C@@H:3](O[C@@H:101]5O[C@H:105]([CH2:106]O[C@@H:201]4O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]4O)[C@@H:104](O)[C@H:103](O)[C@H:102]5O)[CH2:2][C@H:1](O)[C@:10]67[CH3:19])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O8', '[H][C@]8([C@@H](C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@@]6([H])[C@@]2([H])[C@@H]3O[C@@H]3[C@@]7(O)C[C@@H](O[C@@H]5O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@]67C)CC(C)=C(C)C(=O)O8', '[H][C@:78]8([C@@H:39]([CH3:13])[C@@:52]1([H])[CH2:24][CH2:28][C@:52]2([H])[C@:44]1([CH3:12])[CH2:40][CH2:21][C@@:35]6([H])[C@@:36]2([H])[C@@H:56]3O[C@@H:58]3[C@@:74]7(O)[CH2:39][C@@H:72](O[C@@H:103]5O[C@H:77]([CH2:70]O[C@@H:105]4O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]4O)[C@@H:72](O)[C@H:78](O)[C@H:75]5O)[CH2:38][C@H:73](O)[C@:41]67[CH3:16])[CH2:30][C:150]([CH3:20])=[C:122]([CH3:13])[C:167](=O)O8', '61 68 H 23.63 -10.48 H 21.46 -12.15 H 20.46 -14.11 H 17.88 -14.11 H 19.14 -12.68 C:28 25.90 -6.47 C:27 27.79 -8.58 C:21 21.29 -8.71 C:18 20.46 -10.15 C:19 16.55 -12.31 O 26.94 -11.27 O 11.60 -5.49 O 15.28 -11.63 O 6.75 -6.89 O 7.96 -15.96 O 9.17 -5.49 O 7.96 -13.16 O 6.75 -9.70 O 10.38 -17.38 O 16.55 -16.45 C:206 11.60 -6.89 C:106 10.38 -11.77 C:16 22.62 -12.31 C:15 21.78 -13.45 C:11 17.88 -11.61 C:12 19.14 -10.86 C:2 14.03 -13.80 C:23 24.07 -8.12 C:4 15.28 -16.07 O 9.17 -11.10 O 12.82 -15.96 O 10.38 -9.00 O 11.60 -13.85 O 19.14 -16.73 O 24.62 -10.55 C:24 25.47 -7.82 C:25 26.42 -8.88 C:26 26.00 -10.24 C:3 14.03 -15.30 C:20 22.22 -9.76 C:1 15.28 -13.03 C:203 7.96 -7.59 C:103 9.17 -15.24 C:204 9.17 -6.89 C:104 9.17 -13.85 C:202 7.96 -9.00 C:102 10.38 -15.96 C:205 10.38 -7.59 C:105 10.38 -13.16 C:201 9.17 -9.70 C:101 11.60 -15.24 C:7 19.14 -15.30 C:6 17.88 -16.07 C:22 23.63 -9.46 C:17 21.78 -11.15 C:14 20.46 -13.03 C:9 17.88 -13.03 C:13 20.46 -11.61 C:8 19.14 -13.80 C:10 16.55 -13.80 C:5 16.55 -15.30 54 1 -2 55 2 -2 56 3 -2 57 4 -2 59 5 -1 6 36 1 7 37 1 40 8 -2 58 9 -1 60 10 -1 11 38 2 12 21 1 41 13 -2 42 14 -1 43 15 -1 44 16 -2 45 17 -2 46 18 -2 47 19 -2 61 20 -2 48 21 -1 22 30 1 49 22 -1 23 24 1 23 55 1 24 56 1 25 26 1 25 57 1 26 58 1 27 39 1 27 41 1 28 36 1 28 54 1 29 39 1 29 61 1 50 30 -1 39 31 -1 51 31 -1 32 48 1 32 50 1 33 49 1 33 51 1 52 34 -2 53 34 -2 35 38 1 35 54 1 36 37 2 37 38 1 40 54 1 40 55 1 41 60 1 42 44 1 42 46 1 43 45 1 43 47 1 44 48 1 45 49 1 46 50 1 47 51 1 52 53 1 52 59 1 53 61 1 55 58 1 56 58 1 56 59 1 57 59 1 57 60 1 60 61 1', '61 68 H 23.63 -10.48 H 21.46 -12.15 H 20.46 -14.11 H 17.88 -14.11 H 19.14 -12.68 C 25.90 -6.47 C 27.79 -8.58 C 21.29 -8.71 C 20.46 -10.15 C 16.55 -12.31 O 26.94 -11.27 O 11.60 -5.49 O 15.28 -11.63 O 6.75 -6.89 O 7.96 -15.96 O 9.17 -5.49 O 7.96 -13.16 O 6.75 -9.70 O 10.38 -17.38 O 16.55 -16.45 C 11.60 -6.89 C 10.38 -11.77 C 22.62 -12.31 C 21.78 -13.45 C 17.88 -11.61 C 19.14 -10.86 C 14.03 -13.80 C 24.07 -8.12 C 15.28 -16.07 O 9.17 -11.10 O 12.82 -15.96 O 10.38 -9.00 O 11.60 -13.85 O 19.14 -16.73 O 24.62 -10.55 C 25.47 -7.82 C 26.42 -8.88 C 26.00 -10.24 C 14.03 -15.30 C 22.22 -9.76 C 15.28 -13.03 C 7.96 -7.59 C 9.17 -15.24 C 9.17 -6.89 C 9.17 -13.85 C 7.96 -9.00 C 10.38 -15.96 C 10.38 -7.59 C 10.38 -13.16 C 9.17 -9.70 C 11.60 -15.24 C 19.14 -15.30 C 17.88 -16.07 C 23.63 -9.46 C 21.78 -11.15 C 20.46 -13.03 C 17.88 -13.03 C 20.46 -11.61 C 19.14 -13.80 C 16.55 -13.80 C 16.55 -15.30 54 1 -2 55 2 -2 56 3 -2 57 4 -2 59 5 -1 6 36 1 7 37 1 40 8 -2 58 9 -1 60 10 -1 11 38 2 12 21 1 41 13 -2 42 14 -1 43 15 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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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(19909, '16,24-Cyclo-13,14-secoergost-2-ene-18,26-dioic Acid 14:17,14:27-Diepoxy-5,13,20,22-tetrahydroxy-1,15-dioxo- -lactone  -Lactone', '1R,2S,5R,8S,9R,14R,17R,18S,21S,24R,26S,27R)-5,14-Dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:22]38[CH2:23][C@:24]1([CH3:28])[C@@H:25]([CH2:27]O[C@:14]25O[C@@:17]4([CH:16]1[C:15]2=O)[C@@:20]3([CH3:21])O[C:18](=O)[C@:13]4(O)[CH2:12][CH2:11][C@@:9]6([H])[C@@:8]5([H])[CH2:7][CH2:6][C@@:5]7(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]67[CH3:19])[C:26](=O)O8', '[H][C@@]38C[C@]1(C)[C@@H](CO[C@]25O[C@@]4(C1C2=O)[C@@]3(C)OC(=O)[C@]4(O)CC[C@@]6([H])[C@@]5([H])CC[C@@]7(O)CC=CC(=O)[C@]67C)C(=O)O8', '[H][C@@:77]38[CH2:33][C@:31]1([CH3:19])[C@@H:51]([CH2:61]O[C@:107]25O[C@@:80]4([CH:56]1[C:210]2=O)[C@@:80]3([CH3:27])O[C:170](=O)[C@:80]4(O)[CH2:24][CH2:25][C@@:34]6([H])[C@@:37]5([H])[CH2:30][CH2:42][C@@:76]7(O)[CH2:37][CH:146]=[CH:128][C:207](=O)[C@:50]67[CH3:22])[C:167](=O)O8', '41 48 H 19.24 -6.73 H 15.52 -14.03 H 16.67 -12.33 C:28 20.56 -12.16 C:21 18.36 -7.21 C:19 14.32 -11.99 O 13.21 -11.23 O 22.42 -8.45 O 15.34 -7.71 O 19.95 -12.60 O 14.32 -16.08 O 16.67 -11.01 C:3 12.07 -14.68 C:2 12.07 -13.32 C:4 13.21 -15.38 C:7 16.67 -14.68 C:11 15.21 -11.42 C:6 15.52 -15.38 C:12 15.57 -10.22 C:27 21.99 -12.75 C:23 20.03 -9.36 O 19.77 -13.97 O 20.56 -7.88 O 17.49 -7.81 O 17.49 -11.42 C:1 13.21 -12.63 C:26 21.22 -8.88 C:18 16.48 -8.35 C:15 18.74 -12.16 C:25 21.07 -10.17 C:16 18.74 -10.87 C:22 19.24 -7.84 C:24 20.09 -11.01 C:9 15.52 -12.63 C:8 16.67 -13.32 C:5 14.32 -14.68 C:20 18.36 -8.67 C:10 14.32 -13.32 C:13 16.72 -9.62 C:14 17.89 -13.10 C:17 17.95 -9.86 32 1 -1 34 2 -2 35 3 -1 33 4 -1 37 5 -2 38 6 -1 7 26 2 8 27 2 9 28 2 10 29 2 36 11 -2 39 12 -2 13 14 2 13 15 1 14 26 1 15 36 1 16 18 1 16 35 1 17 19 1 17 34 1 18 36 1 19 39 1 20 22 1 30 20 -2 32 21 -1 33 21 -1 40 22 -1 23 27 1 23 32 1 24 28 1 24 37 1 40 25 -2 41 25 -2 26 38 1 27 30 1 39 28 -1 29 31 1 29 40 1 30 33 1 31 33 1 31 41 1 32 37 1 34 35 1 34 38 1 35 40 1 36 38 1 37 41 1 39 41 1', '41 48 H 19.24 -6.73 H 15.52 -14.03 H 16.67 -12.33 C 20.56 -12.16 C 18.36 -7.21 C 14.32 -11.99 O 13.21 -11.23 O 22.42 -8.45 O 15.34 -7.71 O 19.95 -12.60 O 14.32 -16.08 O 16.67 -11.01 C 12.07 -14.68 C 12.07 -13.32 C 13.21 -15.38 C 16.67 -14.68 C 15.21 -11.42 C 15.52 -15.38 C 15.57 -10.22 C 21.99 -12.75 C 20.03 -9.36 O 19.77 -13.97 O 20.56 -7.88 O 17.49 -7.81 O 17.49 -11.42 C 13.21 -12.63 C 21.22 -8.88 C 16.48 -8.35 C 18.74 -12.16 C 21.07 -10.17 C 18.74 -10.87 C 19.24 -7.84 C 20.09 -11.01 C 15.52 -12.63 C 16.67 -13.32 C 14.32 -14.68 C 18.36 -8.67 C 14.32 -13.32 C 16.72 -9.62 C 17.89 -13.10 C 17.95 -9.86 32 1 -1 34 2 -2 35 3 -1 33 4 -1 37 5 -2 38 6 -1 7 26 2 8 27 2 9 28 2 10 29 2 36 11 -2 39 12 -2 13 14 2 13 15 1 14 26 1 15 36 1 16 18 1 16 35 1 17 19 1 17 34 1 18 36 1 19 39 1 20 22 1 30 20 -2 32 21 -1 33 21 -1 40 22 -1 23 27 1 23 32 1 24 28 1 24 37 1 40 25 -2 41 25 -2 26 38 1 27 30 1 39 28 -1 29 31 1 29 40 1 30 33 1 31 33 1 31 41 1 32 37 1 34 35 1 34 38 1 35 40 1 36 38 1 37 41 1 39 41 1', '41 48 H 19.24 -6.73 H 15.52 -14.03 H 16.67 -12.33 C:19 20.56 -12.16 C:27 18.36 -7.21 C:22 14.32 -11.99 O 13.21 -11.23 O 22.42 -8.45 O 15.34 -7.71 O 19.95 -12.60 O 14.32 -16.08 O 16.67 -11.01 C:146 12.07 -14.68 C:128 12.07 -13.32 C:37 13.21 -15.38 C:30 16.67 -14.68 C:25 15.21 -11.42 C:42 15.52 -15.38 C:24 15.57 -10.22 C:61 21.99 -12.75 C:33 20.03 -9.36 O 19.77 -13.97 O 20.56 -7.88 O 17.49 -7.81 O 17.49 -11.42 C:207 13.21 -12.63 C:167 21.22 -8.88 C:170 16.48 -8.35 C:210 18.74 -12.16 C:51 21.07 -10.17 C:56 18.74 -10.87 C:77 19.24 -7.84 C:31 20.09 -11.01 C:34 15.52 -12.63 C:37 16.67 -13.32 C:76 14.32 -14.68 C:80 18.36 -8.67 C:50 14.32 -13.32 C:80 16.72 -9.62 C:107 17.89 -13.10 C:80 17.95 -9.86 32 1 -1 34 2 -2 35 3 -1 33 4 -1 37 5 -2 38 6 -1 7 26 2 8 27 2 9 28 2 10 29 2 36 11 -2 39 12 -2 13 14 2 13 15 1 14 26 1 15 36 1 16 18 1 16 35 1 17 19 1 17 34 1 18 36 1 19 39 1 20 22 1 30 20 -2 32 21 -1 33 21 -1 40 22 -1 23 27 1 23 32 1 24 28 1 24 37 1 40 25 -2 41 25 -2 26 38 1 27 30 1 39 28 -1 29 31 1 29 40 1 30 33 1 31 33 1 31 41 1 32 37 1 34 35 1 34 38 1 35 40 1 36 38 1 37 41 1 39 41 1', 'C28H32O10', 528.317, 'C', 'cb05_1164_3', 4989, '', '', '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
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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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