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
(20135, 'Jaborosalactone 3', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:14]26[CH2:15][CH2:16][C:17]5=[C:20]([CH3:21])[C:22](=O)[C@:23]1(O[C:26](=O)[C:25]([CH3:27])=[C:24]1[CH3:28])[C@@:12](O)([CH2:11][C@@:9]3([H])[C@@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]4(Cl)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]34[CH3:19])[C@:13]56[CH3:18]', '[H][C@]26CCC5=C(C)C(=O)[C@]1(OC(=O)C(C)=C1C)[C@@](O)(C[C@@]3([H])[C@@]2([H])C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]56C', '[H][C@:47]26[CH2:23][CH2:26][C:163]5=[C:125]([CH3:12])[C:193](=O)[C@:91]1(O[C:173](=O)[C:128]([CH3:99])=[C:161]1[CH3:16])[C@@:76](O)([CH2:34][C@@:39]3([H])[C@@:30]2([H])[CH2:32][C@@H:74](O)[C@@:79]4(Cl)[CH2:37][CH:141]=[CH:128][C:203](=O)[C@:52]34[CH3:16])[C@:49]56[CH3:15]', '38 43 H 19.18 -13.61 H 17.88 -12.30 H 16.64 -13.61 C:27 14.32 -8.39 C:21 21.69 -8.49 C:28 15.91 -10.77 C:19 15.32 -11.81 C:18 19.18 -9.70 O 14.09 -11.16 O 16.11 -5.91 O 19.18 -7.04 O 16.68 -16.94 O 17.88 -11.60 Cl 15.29 -16.18 C:3 12.85 -14.78 C:2 12.85 -13.30 C:16 21.32 -11.81 C:4 14.09 -15.54 C:15 20.47 -12.97 C:7 17.88 -14.78 C:11 16.64 -11.13 O 17.88 -7.69 C:25 15.72 -8.39 C:20 20.47 -9.18 C:1 14.09 -12.56 C:24 16.54 -9.53 C:26 16.54 -7.25 C:22 19.18 -8.44 C:17 20.47 -10.70 C:6 16.64 -15.54 C:14 19.18 -12.56 C:8 17.88 -13.30 C:9 16.64 -12.56 C:10 15.32 -13.30 C:13 19.18 -11.13 C:12 17.88 -10.41 C:5 15.32 -14.78 C:23 17.88 -9.08 31 1 -2 32 2 -1 33 3 -2 4 23 1 5 24 1 6 26 1 34 7 -1 35 8 -1 9 25 2 10 27 2 11 28 2 30 12 -1 36 13 -1 37 14 -2 15 16 2 15 18 1 16 25 1 17 19 1 17 29 1 18 37 1 19 31 1 20 30 1 20 32 1 21 33 1 21 36 1 22 27 1 38 22 -1 23 26 2 23 27 1 24 28 1 24 29 2 25 34 1 38 26 -2 28 38 1 29 35 1 30 37 1 31 32 1 31 35 1 32 33 1 33 34 1 34 37 1 35 36 1 36 38 1', '38 43 H 19.18 -13.61 H 17.88 -12.30 H 16.64 -13.61 C 14.32 -8.39 C 21.69 -8.49 C 15.91 -10.77 C 15.32 -11.81 C 19.18 -9.70 O 14.09 -11.16 O 16.11 -5.91 O 19.18 -7.04 O 16.68 -16.94 O 17.88 -11.60 Cl 15.29 -16.18 C 12.85 -14.78 C 12.85 -13.30 C 21.32 -11.81 C 14.09 -15.54 C 20.47 -12.97 C 17.88 -14.78 C 16.64 -11.13 O 17.88 -7.69 C 15.72 -8.39 C 20.47 -9.18 C 14.09 -12.56 C 16.54 -9.53 C 16.54 -7.25 C 19.18 -8.44 C 20.47 -10.70 C 16.64 -15.54 C 19.18 -12.56 C 17.88 -13.30 C 16.64 -12.56 C 15.32 -13.30 C 19.18 -11.13 C 17.88 -10.41 C 15.32 -14.78 C 17.88 -9.08 31 1 -2 32 2 -1 33 3 -2 4 23 1 5 24 1 6 26 1 34 7 -1 35 8 -1 9 25 2 10 27 2 11 28 2 30 12 -1 36 13 -1 37 14 -2 15 16 2 15 18 1 16 25 1 17 19 1 17 29 1 18 37 1 19 31 1 20 30 1 20 32 1 21 33 1 21 36 1 22 27 1 38 22 -1 23 26 2 23 27 1 24 28 1 24 29 2 25 34 1 38 26 -2 28 38 1 29 35 1 30 37 1 31 32 1 31 35 1 32 33 1 33 34 1 34 37 1 35 36 1 36 38 1', '38 43 H 19.18 -13.61 H 17.88 -12.30 H 16.64 -13.61 C:9 14.32 -8.39 C:12 21.69 -8.49 C:16 15.91 -10.77 C:16 15.32 -11.81 C:15 19.18 -9.70 O 14.09 -11.16 O 16.11 -5.91 O 19.18 -7.04 O 16.68 -16.94 O 17.88 -11.60 Cl 15.29 -16.18 C:141 12.85 -14.78 C:128 12.85 -13.30 C:26 21.32 -11.81 C:37 14.09 -15.54 C:23 20.47 -12.97 C:32 17.88 -14.78 C:34 16.64 -11.13 O 17.88 -7.69 C:128 15.72 -8.39 C:125 20.47 -9.18 C:203 14.09 -12.56 C:161 16.54 -9.53 C:173 16.54 -7.25 C:193 19.18 -8.44 C:163 20.47 -10.70 C:74 16.64 -15.54 C:47 19.18 -12.56 C:30 17.88 -13.30 C:39 16.64 -12.56 C:52 15.32 -13.30 C:49 19.18 -11.13 C:76 17.88 -10.41 C:79 15.32 -14.78 C:91 17.88 -9.08 31 1 -2 32 2 -1 33 3 -2 4 23 1 5 24 1 6 26 1 34 7 -1 35 8 -1 9 25 2 10 27 2 11 28 2 30 12 -1 36 13 -1 37 14 -2 15 16 2 15 18 1 16 25 1 17 19 1 17 29 1 18 37 1 19 31 1 20 30 1 20 32 1 21 33 1 21 36 1 22 27 1 38 22 -1 23 26 2 23 27 1 24 28 1 24 29 2 25 34 1 38 26 -2 28 38 1 29 35 1 30 37 1 31 32 1 31 35 1 32 33 1 33 34 1 34 37 1 35 36 1 36 38 1', 'C28H33ClO6', 500.773, 'C', 'np96_717_3', 5033, '', '', '1', 34, NULL, NULL),
(20136, 'Jaborosalactone 4', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:14]27[CH2:15][CH2:16][C:17]6=[C:20]([CH2:21]O)[C:22](=O)[C@:23]1(O[C:26](=O)[C:25]([CH3:27])=[C:24]1[CH3:28])[C@@:12](O)([CH2:11][C@@:9]4([H])[C@@:8]2([H])[CH2:7][C@H:6]3O[C@:5]35[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]45[CH3:19])[C@:13]67[CH3:18]', '[H][C@]27CCC6=C(CO)C(=O)[C@]1(OC(=O)C(C)=C1C)[C@@](O)(C[C@@]4([H])[C@@]2([H])C[C@H]3O[C@]35CC=CC(=O)[C@]45C)[C@]67C', '[H][C@:47]27[CH2:23][CH2:25][C:167]6=[C:128]([CH2:59]O)[C:193](=O)[C@:91]1(O[C:173](=O)[C:128]([CH3:99])=[C:160]1[CH3:16])[C@@:75](O)([CH2:36][C@@:42]4([H])[C@@:29]2([H])[CH2:30][C@H:64]3O[C@:62]35[CH2:33][CH:144]=[CH:129][C:203](=O)[C@:48]45[CH3:15])[C@:49]67[CH3:15]', '38 44 H 18.54 -13.98 H 17.24 -12.67 H 16.00 -13.98 C:27 13.68 -8.77 C:28 15.27 -11.14 C:19 14.68 -12.18 C:18 18.54 -10.07 O 13.42 -11.53 O 15.47 -6.30 O 18.54 -7.43 O 22.26 -9.56 O 17.24 -11.97 C:3 12.21 -15.15 C:2 12.21 -13.67 C:21 21.05 -8.87 C:16 20.68 -12.18 C:4 13.45 -15.91 C:15 19.83 -13.34 C:7 17.24 -15.15 C:11 16.00 -11.50 O 17.24 -8.07 O 14.73 -16.58 C:25 15.08 -8.77 C:1 13.45 -12.93 C:26 15.90 -7.64 C:24 15.90 -9.90 C:22 18.54 -8.82 C:20 19.83 -9.56 C:17 19.83 -11.07 C:6 16.00 -15.91 C:14 18.54 -12.93 C:8 17.24 -13.67 C:9 16.00 -12.93 C:10 14.68 -13.67 C:13 18.54 -11.50 C:12 17.24 -10.78 C:5 14.68 -15.15 C:23 17.24 -9.46 31 1 -2 32 2 -1 33 3 -2 4 23 1 5 26 1 34 6 -1 35 7 -1 8 24 2 9 25 2 10 27 2 11 15 1 36 12 -1 13 14 2 13 17 1 14 24 1 15 28 1 16 18 1 16 29 1 17 37 1 18 31 1 19 30 1 19 32 1 20 33 1 20 36 1 21 25 1 38 21 -1 30 22 -1 37 22 -1 23 25 1 23 26 2 24 34 1 38 26 -2 27 28 1 27 38 1 28 29 2 29 35 1 30 37 1 31 32 1 31 35 1 32 33 1 33 34 1 34 37 1 35 36 1 36 38 1', '38 44 H 18.54 -13.98 H 17.24 -12.67 H 16.00 -13.98 C 13.68 -8.77 C 15.27 -11.14 C 14.68 -12.18 C 18.54 -10.07 O 13.42 -11.53 O 15.47 -6.30 O 18.54 -7.43 O 22.26 -9.56 O 17.24 -11.97 C 12.21 -15.15 C 12.21 -13.67 C 21.05 -8.87 C 20.68 -12.18 C 13.45 -15.91 C 19.83 -13.34 C 17.24 -15.15 C 16.00 -11.50 O 17.24 -8.07 O 14.73 -16.58 C 15.08 -8.77 C 13.45 -12.93 C 15.90 -7.64 C 15.90 -9.90 C 18.54 -8.82 C 19.83 -9.56 C 19.83 -11.07 C 16.00 -15.91 C 18.54 -12.93 C 17.24 -13.67 C 16.00 -12.93 C 14.68 -13.67 C 18.54 -11.50 C 17.24 -10.78 C 14.68 -15.15 C 17.24 -9.46 31 1 -2 32 2 -1 33 3 -2 4 23 1 5 26 1 34 6 -1 35 7 -1 8 24 2 9 25 2 10 27 2 11 15 1 36 12 -1 13 14 2 13 17 1 14 24 1 15 28 1 16 18 1 16 29 1 17 37 1 18 31 1 19 30 1 19 32 1 20 33 1 20 36 1 21 25 1 38 21 -1 30 22 -1 37 22 -1 23 25 1 23 26 2 24 34 1 38 26 -2 27 28 1 27 38 1 28 29 2 29 35 1 30 37 1 31 32 1 31 35 1 32 33 1 33 34 1 34 37 1 35 36 1 36 38 1', '38 44 H 18.54 -13.98 H 17.24 -12.67 H 16.00 -13.98 C:9 13.68 -8.77 C:16 15.27 -11.14 C:15 14.68 -12.18 C:15 18.54 -10.07 O 13.42 -11.53 O 15.47 -6.30 O 18.54 -7.43 O 22.26 -9.56 O 17.24 -11.97 C:144 12.21 -15.15 C:129 12.21 -13.67 C:59 21.05 -8.87 C:25 20.68 -12.18 C:33 13.45 -15.91 C:23 19.83 -13.34 C:30 17.24 -15.15 C:36 16.00 -11.50 O 17.24 -8.07 O 14.73 -16.58 C:128 15.08 -8.77 C:203 13.45 -12.93 C:173 15.90 -7.64 C:160 15.90 -9.90 C:193 18.54 -8.82 C:128 19.83 -9.56 C:167 19.83 -11.07 C:64 16.00 -15.91 C:47 18.54 -12.93 C:29 17.24 -13.67 C:42 16.00 -12.93 C:48 14.68 -13.67 C:49 18.54 -11.50 C:75 17.24 -10.78 C:62 14.68 -15.15 C:91 17.24 -9.46 31 1 -2 32 2 -1 33 3 -2 4 23 1 5 26 1 34 6 -1 35 7 -1 8 24 2 9 25 2 10 27 2 11 15 1 36 12 -1 13 14 2 13 17 1 14 24 1 15 28 1 16 18 1 16 29 1 17 37 1 18 31 1 19 30 1 19 32 1 20 33 1 20 36 1 21 25 1 38 21 -1 30 22 -1 37 22 -1 23 25 1 23 26 2 24 34 1 38 26 -2 27 28 1 27 38 1 28 29 2 29 35 1 30 37 1 31 32 1 31 35 1 32 33 1 33 34 1 34 37 1 35 36 1 36 38 1', 'C28H32O7', 480.319, 'C', 'np96_717_4', 5033, '', '', '1', 34, NULL, NULL),
(20137, 'Jaborosalactone 5', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]25[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@:12]3(O)[C@:13]6([CH3:18])[C:17](=[C:20]([CH2:21]O)[C:22](=O)[C@:23]34O[C:26](=O)[C:25]([CH3:27])=[C:24]4[CH3:28])[CH2:16][CH2:15][C@@:14]56[H]', '[H][C@@]25CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@@]3(O)[C@]6(C)C(=C(CO)C(=O)[C@]34OC(=O)C(C)=C4C)CC[C@@]56[H]', '[H][C@@:32]25[CH2:35][CH:124]=[C:135]1[CH2:33][CH:145]=[CH:128][C:203](=O)[C@:50]1([CH3:19])[C@@:41]2([H])[CH2:30][C@@:76]3(O)[C@:49]6([CH3:14])[C:166](=[C:128]([CH2:59]O)[C:193](=O)[C@:91]34O[C:173](=O)[C:128]([CH3:99])=[C:160]4[CH3:16])[CH2:25][CH2:23][C@@:47]56[H]', '37 42 H 17.27 -12.97 H 18.57 -14.28 H 16.03 -14.28 C:27 13.71 -9.06 C:28 15.30 -11.44 C:19 14.71 -12.48 C:18 18.57 -10.37 O 13.48 -11.83 O 15.50 -6.58 O 18.57 -7.71 O 22.29 -9.85 O 17.27 -12.27 C:3 12.24 -15.45 C:2 12.24 -13.97 C:6 16.03 -16.21 C:21 21.08 -9.16 C:4 13.48 -16.21 C:16 20.71 -12.48 C:7 17.27 -15.45 C:15 19.86 -13.64 C:11 16.03 -11.80 O 17.27 -8.36 C:25 15.11 -9.06 C:1 13.48 -13.23 C:24 15.93 -10.20 C:26 15.93 -7.92 C:22 18.57 -9.11 C:5 14.71 -15.45 C:20 19.86 -9.85 C:17 19.86 -11.37 C:8 17.27 -13.97 C:14 18.57 -13.23 C:9 16.03 -13.23 C:10 14.71 -13.97 C:13 18.57 -11.80 C:12 17.27 -11.08 C:23 17.27 -9.75 31 1 -1 32 2 -2 33 3 -2 4 23 1 5 25 1 34 6 -1 35 7 -1 8 24 2 9 26 2 10 27 2 11 16 1 36 12 -1 13 14 2 13 17 1 14 24 1 15 19 1 15 28 2 16 29 1 17 28 1 18 20 1 18 30 1 19 31 1 20 32 1 21 33 1 21 36 1 22 26 1 37 22 -1 23 25 2 23 26 1 24 34 1 37 25 -2 27 29 1 27 37 1 28 34 1 29 30 2 30 35 1 31 32 1 31 33 1 32 35 1 33 34 1 35 36 1 36 37 1', '37 42 H 17.27 -12.97 H 18.57 -14.28 H 16.03 -14.28 C 13.71 -9.06 C 15.30 -11.44 C 14.71 -12.48 C 18.57 -10.37 O 13.48 -11.83 O 15.50 -6.58 O 18.57 -7.71 O 22.29 -9.85 O 17.27 -12.27 C 12.24 -15.45 C 12.24 -13.97 C 16.03 -16.21 C 21.08 -9.16 C 13.48 -16.21 C 20.71 -12.48 C 17.27 -15.45 C 19.86 -13.64 C 16.03 -11.80 O 17.27 -8.36 C 15.11 -9.06 C 13.48 -13.23 C 15.93 -10.20 C 15.93 -7.92 C 18.57 -9.11 C 14.71 -15.45 C 19.86 -9.85 C 19.86 -11.37 C 17.27 -13.97 C 18.57 -13.23 C 16.03 -13.23 C 14.71 -13.97 C 18.57 -11.80 C 17.27 -11.08 C 17.27 -9.75 31 1 -1 32 2 -2 33 3 -2 4 23 1 5 25 1 34 6 -1 35 7 -1 8 24 2 9 26 2 10 27 2 11 16 1 36 12 -1 13 14 2 13 17 1 14 24 1 15 19 1 15 28 2 16 29 1 17 28 1 18 20 1 18 30 1 19 31 1 20 32 1 21 33 1 21 36 1 22 26 1 37 22 -1 23 25 2 23 26 1 24 34 1 37 25 -2 27 29 1 27 37 1 28 34 1 29 30 2 30 35 1 31 32 1 31 33 1 32 35 1 33 34 1 35 36 1 36 37 1', '37 42 H 17.27 -12.97 H 18.57 -14.28 H 16.03 -14.28 C:9 13.71 -9.06 C:16 15.30 -11.44 C:19 14.71 -12.48 C:14 18.57 -10.37 O 13.48 -11.83 O 15.50 -6.58 O 18.57 -7.71 O 22.29 -9.85 O 17.27 -12.27 C:145 12.24 -15.45 C:128 12.24 -13.97 C:124 16.03 -16.21 C:59 21.08 -9.16 C:33 13.48 -16.21 C:25 20.71 -12.48 C:35 17.27 -15.45 C:23 19.86 -13.64 C:30 16.03 -11.80 O 17.27 -8.36 C:128 15.11 -9.06 C:203 13.48 -13.23 C:160 15.93 -10.20 C:173 15.93 -7.92 C:193 18.57 -9.11 C:135 14.71 -15.45 C:128 19.86 -9.85 C:166 19.86 -11.37 C:32 17.27 -13.97 C:47 18.57 -13.23 C:41 16.03 -13.23 C:50 14.71 -13.97 C:49 18.57 -11.80 C:76 17.27 -11.08 C:91 17.27 -9.75 31 1 -1 32 2 -2 33 3 -2 4 23 1 5 25 1 34 6 -1 35 7 -1 8 24 2 9 26 2 10 27 2 11 16 1 36 12 -1 13 14 2 13 17 1 14 24 1 15 19 1 15 28 2 16 29 1 17 28 1 18 20 1 18 30 1 19 31 1 20 32 1 21 33 1 21 36 1 22 26 1 37 22 -1 23 25 2 23 26 1 24 34 1 37 25 -2 27 29 1 27 37 1 28 34 1 29 30 2 30 35 1 31 32 1 31 33 1 32 35 1 33 34 1 35 36 1 36 37 1', 'C28H32O6', 464.32, 'C', 'np96_717_5', 5033, 'Errors in assignation C-23, C-24 , C-26', '', '1', 34, NULL, NULL),
(20138, 'Jaborosalactone 6', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:14]26[CH2:15][CH2:16][C:17]5=[C:20]([CH2:21]O)[C:22](=O)[C@:23]1(O[C:26](=O)[C:25]([CH3:27])=[C:24]1[CH3:28])[C@@:12](O)([CH2:11][C@@:9]3([H])[C@@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]4(Cl)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]34[CH3:19])[C@:13]56[CH3:18]', '[H][C@]26CCC5=C(CO)C(=O)[C@]1(OC(=O)C(C)=C1C)[C@@](O)(C[C@@]3([H])[C@@]2([H])C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]56C', '[H][C@:46]26[CH2:23][CH2:25][C:166]5=[C:128]([CH2:59]O)[C:193](=O)[C@:9999]1(O[C:9999](=O)[C:128]([CH3:99])=[C:160]1[CH3:16])[C@@:77](O)([CH2:34][C@@:39]3([H])[C@@:30]2([H])[CH2:32][C@@H:74](O)[C@@:78]4(Cl)[CH2:37][CH:141]=[CH:128][C:9999](=O)[C@:52]34[CH3:16])[C@:49]56[CH3:15]', '39 44 H 18.57 -13.61 H 17.27 -12.30 H 16.03 -13.61 C:27 13.71 -8.39 C:28 15.30 -10.77 C:19 14.71 -11.81 C:18 18.57 -9.70 O 13.48 -11.16 O 15.50 -5.91 O 18.57 -7.04 O 22.29 -9.18 O 16.07 -16.94 O 17.27 -11.60 Cl 14.68 -16.18 C:3 12.24 -14.78 C:2 12.24 -13.30 C:21 21.08 -8.49 C:16 20.71 -11.81 C:4 13.48 -15.54 C:15 19.86 -12.97 C:7 17.27 -14.78 C:11 16.03 -11.13 O 17.27 -7.69 C:25 15.11 -8.39 C:1 13.48 -12.56 C:24 15.93 -9.53 C:26 15.93 -7.25 C:22 18.57 -8.44 C:20 19.86 -9.18 C:17 19.86 -10.70 C:6 16.03 -15.54 C:14 18.57 -12.56 C:8 17.27 -13.30 C:9 16.03 -12.56 C:10 14.71 -13.30 C:13 18.57 -11.13 C:12 17.27 -10.41 C:5 14.71 -14.78 C:23 17.27 -9.08 32 1 -2 33 2 -1 34 3 -2 4 24 1 5 26 1 35 6 -1 36 7 -1 8 25 2 9 27 2 10 28 2 11 17 1 31 12 -1 37 13 -1 38 14 -2 15 16 2 15 19 1 16 25 1 17 29 1 18 20 1 18 30 1 19 38 1 20 32 1 21 31 1 21 33 1 22 34 1 22 37 1 23 27 1 39 23 -1 24 26 2 24 27 1 25 35 1 39 26 -2 28 29 1 28 39 1 29 30 2 30 36 1 31 38 1 32 33 1 32 36 1 33 34 1 34 35 1 35 38 1 36 37 1 37 39 1', '39 44 H 18.57 -13.61 H 17.27 -12.30 H 16.03 -13.61 C 13.71 -8.39 C 15.30 -10.77 C 14.71 -11.81 C 18.57 -9.70 O 13.48 -11.16 O 15.50 -5.91 O 18.57 -7.04 O 22.29 -9.18 O 16.07 -16.94 O 17.27 -11.60 Cl 14.68 -16.18 C 12.24 -14.78 C 12.24 -13.30 C 21.08 -8.49 C 20.71 -11.81 C 13.48 -15.54 C 19.86 -12.97 C 17.27 -14.78 C 16.03 -11.13 O 17.27 -7.69 C 15.11 -8.39 C 13.48 -12.56 C 15.93 -9.53 C 15.93 -7.25 C 18.57 -8.44 C 19.86 -9.18 C 19.86 -10.70 C 16.03 -15.54 C 18.57 -12.56 C 17.27 -13.30 C 16.03 -12.56 C 14.71 -13.30 C 18.57 -11.13 C 17.27 -10.41 C 14.71 -14.78 C 17.27 -9.08 32 1 -2 33 2 -1 34 3 -2 4 24 1 5 26 1 35 6 -1 36 7 -1 8 25 2 9 27 2 10 28 2 11 17 1 31 12 -1 37 13 -1 38 14 -2 15 16 2 15 19 1 16 25 1 17 29 1 18 20 1 18 30 1 19 38 1 20 32 1 21 31 1 21 33 1 22 34 1 22 37 1 23 27 1 39 23 -1 24 26 2 24 27 1 25 35 1 39 26 -2 28 29 1 28 39 1 29 30 2 30 36 1 31 38 1 32 33 1 32 36 1 33 34 1 34 35 1 35 38 1 36 37 1 37 39 1', '39 44 H 18.57 -13.61 H 17.27 -12.30 H 16.03 -13.61 C:9 13.71 -8.39 C:16 15.30 -10.77 C:16 14.71 -11.81 C:15 18.57 -9.70 O 13.48 -11.16 O 15.50 -5.91 O 18.57 -7.04 O 22.29 -9.18 O 16.07 -16.94 O 17.27 -11.60 Cl 14.68 -16.18 C:141 12.24 -14.78 C:128 12.24 -13.30 C:59 21.08 -8.49 C:25 20.71 -11.81 C:37 13.48 -15.54 C:23 19.86 -12.97 C:32 17.27 -14.78 C:34 16.03 -11.13 O 17.27 -7.69 C:128 15.11 -8.39 C 13.48 -12.56 C:160 15.93 -9.53 C 15.93 -7.25 C:193 18.57 -8.44 C:128 19.86 -9.18 C:166 19.86 -10.70 C:74 16.03 -15.54 C:46 18.57 -12.56 C:30 17.27 -13.30 C:39 16.03 -12.56 C:52 14.71 -13.30 C:49 18.57 -11.13 C:77 17.27 -10.41 C:78 14.71 -14.78 C 17.27 -9.08 32 1 -2 33 2 -1 34 3 -2 4 24 1 5 26 1 35 6 -1 36 7 -1 8 25 2 9 27 2 10 28 2 11 17 1 31 12 -1 37 13 -1 38 14 -2 15 16 2 15 19 1 16 25 1 17 29 1 18 20 1 18 30 1 19 38 1 20 32 1 21 31 1 21 33 1 22 34 1 22 37 1 23 27 1 39 23 -1 24 26 2 24 27 1 25 35 1 39 26 -2 28 29 1 28 39 1 29 30 2 30 36 1 31 38 1 32 33 1 32 36 1 33 34 1 34 35 1 35 38 1 36 37 1 37 39 1', 'C28H33ClO7', 516.772, 'C', 'np96_717_6', 5033, '', '', '1', 34, NULL, NULL),
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(20146, 'Salpichrolide H', '20S,22R,24S,25R)-5R,6R:22,26-diepoxy-24,25,26-trihydroxy-17(13f18)-abeo-ergosta-2,13,15,17-tetraen-1-one', 'Steroids', 'Abeo-Ergostanes', 'Withanolides', '[H][C@@:8]36[CH2:7][C@@H:6]1O[C@@:5]12[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][c:13]5[cH:18][c:17]([C@H:20]([CH3:21])[CH:22]4[CH2:23][C@:24]([CH3:28])(O)[C@@:25]([CH3:27])(O)[C@H:26](O)O4)[cH:16][cH:15][c:14]56', '[H][C@@]36C[C@@H]1O[C@@]12CC=CC(=O)[C@]2(C)[C@@]3([H])CCc5cc([C@H](C)C4C[C@](C)(O)[C@@](C)(O)[C@H](O)O4)ccc56', '[H][C@@:33]36[CH2:30][C@@H:59]1O[C@@:65]12[CH2:34][CH:143]=[CH:129][C:203](=O)[C@:49]2([CH3:15])[C@@:37]3([H])[CH2:25][CH2:31][c:138]5[cH:128][c:141]([C@H:44]([CH3:18])[CH:74]4[CH2:39][C@:75]([CH3:24])(O)[C@@:75]([CH3:16])(O)[C@H:96](O)O4)[cH:127][cH:126][c:137]56', '36 41 H 14.80 -10.98 H 13.57 -12.38 C:21 19.70 -7.85 C:28 22.80 -13.23 C:27 23.97 -12.56 C:19 12.29 -10.63 O 11.06 -9.95 O 24.50 -9.21 O 21.40 -13.23 O 24.69 -11.35 C:3 9.82 -13.54 C:2 9.82 -12.08 C:16 18.48 -11.35 C:15 17.28 -12.03 C:18 17.28 -9.25 C:4 11.06 -14.29 C:12 14.80 -9.21 C:11 13.57 -9.95 C:23 20.90 -11.35 C:7 14.80 -13.54 O 22.10 -9.25 O 12.32 -14.95 C:1 11.06 -11.35 C:17 18.48 -9.95 C:13 16.08 -9.95 C:14 16.08 -11.35 C:20 19.70 -9.25 C:26 23.30 -9.95 C:22 20.90 -9.95 C:6 13.57 -14.29 C:24 22.10 -12.03 C:25 23.30 -11.35 C:8 14.80 -12.08 C:9 13.57 -11.35 C:10 12.29 -12.08 C:5 12.29 -13.54 33 1 -1 34 2 -2 27 3 -2 31 4 -2 32 5 -1 35 6 -1 7 23 2 28 8 -1 31 9 -1 32 10 -2 11 12 2 11 16 1 12 23 1 13 14 2 13 24 1 14 26 1 15 24 2 15 25 1 16 36 1 17 18 1 17 25 1 18 34 1 19 29 1 19 31 1 20 30 1 20 33 1 21 28 1 21 29 1 30 22 -2 36 22 -2 23 35 1 24 27 1 25 26 2 26 33 1 27 29 1 28 32 1 30 36 1 31 32 1 33 34 1 34 35 1 35 36 1', '36 41 H 14.80 -10.98 H 13.57 -12.38 C 19.70 -7.85 C 22.80 -13.23 C 23.97 -12.56 C 12.29 -10.63 O 11.06 -9.95 O 24.50 -9.21 O 21.40 -13.23 O 24.69 -11.35 C 9.82 -13.54 C 9.82 -12.08 C 18.48 -11.35 C 17.28 -12.03 C 17.28 -9.25 C 11.06 -14.29 C 14.80 -9.21 C 13.57 -9.95 C 20.90 -11.35 C 14.80 -13.54 O 22.10 -9.25 O 12.32 -14.95 C 11.06 -11.35 C 18.48 -9.95 C 16.08 -9.95 C 16.08 -11.35 C 19.70 -9.25 C 23.30 -9.95 C 20.90 -9.95 C 13.57 -14.29 C 22.10 -12.03 C 23.30 -11.35 C 14.80 -12.08 C 13.57 -11.35 C 12.29 -12.08 C 12.29 -13.54 33 1 -1 34 2 -2 27 3 -2 31 4 -2 32 5 -1 35 6 -1 7 23 2 28 8 -1 31 9 -1 32 10 -2 11 12 2 11 16 1 12 23 1 13 14 2 13 24 1 14 26 1 15 24 2 15 25 1 16 36 1 17 18 1 17 25 1 18 34 1 19 29 1 19 31 1 20 30 1 20 33 1 21 28 1 21 29 1 30 22 -2 36 22 -2 23 35 1 24 27 1 25 26 2 26 33 1 27 29 1 28 32 1 30 36 1 31 32 1 33 34 1 34 35 1 35 36 1', '36 41 H 14.80 -10.98 H 13.57 -12.38 C:18 19.70 -7.85 C:24 22.80 -13.23 C:16 23.97 -12.56 C:15 12.29 -10.63 O 11.06 -9.95 O 24.50 -9.21 O 21.40 -13.23 O 24.69 -11.35 C:143 9.82 -13.54 C:129 9.82 -12.08 C:127 18.48 -11.35 C:126 17.28 -12.03 C:128 17.28 -9.25 C:34 11.06 -14.29 C:31 14.80 -9.21 C:25 13.57 -9.95 C:39 20.90 -11.35 C:30 14.80 -13.54 O 22.10 -9.25 O 12.32 -14.95 C:203 11.06 -11.35 C:141 18.48 -9.95 C:138 16.08 -9.95 C:137 16.08 -11.35 C:44 19.70 -9.25 C:96 23.30 -9.95 C:74 20.90 -9.95 C:59 13.57 -14.29 C:75 22.10 -12.03 C:75 23.30 -11.35 C:33 14.80 -12.08 C:37 13.57 -11.35 C:49 12.29 -12.08 C:65 12.29 -13.54 33 1 -1 34 2 -2 27 3 -2 31 4 -2 32 5 -1 35 6 -1 7 23 2 28 8 -1 31 9 -1 32 10 -2 11 12 2 11 16 1 12 23 1 13 14 2 13 24 1 14 26 1 15 24 2 15 25 1 16 36 1 17 18 1 17 25 1 18 34 1 19 29 1 19 31 1 20 30 1 20 33 1 21 28 1 21 29 1 30 22 -2 36 22 -2 23 35 1 24 27 1 25 26 2 26 33 1 27 29 1 28 32 1 30 36 1 31 32 1 33 34 1 34 35 1 35 36 1', 'C28H36O6', 468.312, 'C', 'np98_338_2b', 5035, '', '', '1', 34, NULL, NULL),
(20147, 'Salpichrolide I', '(20S,22R,25S)-5R,6R:22,26-diepoxy-25,26-dihydroxy-17(13f18)-abeo-ergosta-2,13,15,17,23-pentaen-1-one', 'Steroids', 'Abeo-Ergostanes', 'Withanolides', '[H][C@@:8]36[CH2:7][C@@H:6]1O[C@@:5]12[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][c:13]5[cH:18][c:17]([C@H:20]([CH3:21])[CH:22]4[CH:23]=[C:24]([CH3:28])[C@@:25]([CH3:27])(O)[C@@H:26](O)O4)[cH:16][cH:15][c:14]56', '[H][C@@]36C[C@@H]1O[C@@]12CC=CC(=O)[C@]2(C)[C@@]3([H])CCc5cc([C@H](C)C4C=C(C)[C@@](C)(O)[C@@H](O)O4)ccc56', '[H][C@@:33]36[CH2:30][C@@H:59]1O[C@@:65]12[CH2:34][CH:142]=[CH:129][C:203](=O)[C@:49]2([CH3:15])[C@@:36]3([H])[CH2:25][CH2:31][c:138]5[cH:128][c:140]([C@H:43]([CH3:17])[CH:74]4[CH:121]=[C:137]([CH3:24])[C@@:70]([CH3:16])(O)[C@@H:96](O)O4)[cH:126][cH:126][c:137]56', '35 40 H 14.79 -11.03 H 13.56 -12.43 C:28 22.09 -13.48 C:21 19.70 -7.91 C:27 23.96 -12.61 C:19 12.28 -10.68 O 11.05 -10.01 O 24.49 -9.27 O 24.68 -11.40 C:3 9.81 -13.59 C:2 9.81 -12.13 C:23 20.89 -11.40 C:16 18.48 -11.40 C:15 17.27 -12.08 C:18 17.27 -9.31 C:4 11.05 -14.34 C:12 14.79 -9.27 C:11 13.56 -10.01 C:7 14.79 -13.59 O 22.09 -9.31 O 12.31 -14.99 C:24 22.09 -12.08 C:1 11.05 -11.40 C:17 18.48 -10.01 C:13 16.07 -10.01 C:14 16.07 -11.40 C:20 19.70 -9.31 C:26 23.29 -10.01 C:22 20.89 -10.01 C:6 13.56 -14.34 C:25 23.29 -11.40 C:8 14.79 -12.13 C:9 13.56 -11.40 C:10 12.28 -12.13 C:5 12.28 -13.59 32 1 -1 33 2 -2 3 22 1 27 4 -2 31 5 -1 34 6 -1 7 23 2 28 8 -2 31 9 -2 10 11 2 10 16 1 11 23 1 12 22 2 12 29 1 13 14 2 13 24 1 14 26 1 15 24 2 15 25 1 16 35 1 17 18 1 17 25 1 18 33 1 19 30 1 19 32 1 20 28 1 20 29 1 30 21 -2 35 21 -2 22 31 1 23 34 1 24 27 1 25 26 2 26 32 1 27 29 1 28 31 1 30 35 1 32 33 1 33 34 1 34 35 1', '35 40 H 14.79 -11.03 H 13.56 -12.43 C 22.09 -13.48 C 19.70 -7.91 C 23.96 -12.61 C 12.28 -10.68 O 11.05 -10.01 O 24.49 -9.27 O 24.68 -11.40 C 9.81 -13.59 C 9.81 -12.13 C 20.89 -11.40 C 18.48 -11.40 C 17.27 -12.08 C 17.27 -9.31 C 11.05 -14.34 C 14.79 -9.27 C 13.56 -10.01 C 14.79 -13.59 O 22.09 -9.31 O 12.31 -14.99 C 22.09 -12.08 C 11.05 -11.40 C 18.48 -10.01 C 16.07 -10.01 C 16.07 -11.40 C 19.70 -9.31 C 23.29 -10.01 C 20.89 -10.01 C 13.56 -14.34 C 23.29 -11.40 C 14.79 -12.13 C 13.56 -11.40 C 12.28 -12.13 C 12.28 -13.59 32 1 -1 33 2 -2 3 22 1 27 4 -2 31 5 -1 34 6 -1 7 23 2 28 8 -2 31 9 -2 10 11 2 10 16 1 11 23 1 12 22 2 12 29 1 13 14 2 13 24 1 14 26 1 15 24 2 15 25 1 16 35 1 17 18 1 17 25 1 18 33 1 19 30 1 19 32 1 20 28 1 20 29 1 30 21 -2 35 21 -2 22 31 1 23 34 1 24 27 1 25 26 2 26 32 1 27 29 1 28 31 1 30 35 1 32 33 1 33 34 1 34 35 1', '35 40 H 14.79 -11.03 H 13.56 -12.43 C:24 22.09 -13.48 C:17 19.70 -7.91 C:16 23.96 -12.61 C:15 12.28 -10.68 O 11.05 -10.01 O 24.49 -9.27 O 24.68 -11.40 C:142 9.81 -13.59 C:129 9.81 -12.13 C:121 20.89 -11.40 C:126 18.48 -11.40 C:126 17.27 -12.08 C:128 17.27 -9.31 C:34 11.05 -14.34 C:31 14.79 -9.27 C:25 13.56 -10.01 C:30 14.79 -13.59 O 22.09 -9.31 O 12.31 -14.99 C:137 22.09 -12.08 C:203 11.05 -11.40 C:140 18.48 -10.01 C:138 16.07 -10.01 C:137 16.07 -11.40 C:43 19.70 -9.31 C:96 23.29 -10.01 C:74 20.89 -10.01 C:59 13.56 -14.34 C:70 23.29 -11.40 C:33 14.79 -12.13 C:36 13.56 -11.40 C:49 12.28 -12.13 C:65 12.28 -13.59 32 1 -1 33 2 -2 3 22 1 27 4 -2 31 5 -1 34 6 -1 7 23 2 28 8 -2 31 9 -2 10 11 2 10 16 1 11 23 1 12 22 2 12 29 1 13 14 2 13 24 1 14 26 1 15 24 2 15 25 1 16 35 1 17 18 1 17 25 1 18 33 1 19 30 1 19 32 1 20 28 1 20 29 1 30 21 -2 35 21 -2 22 31 1 23 34 1 24 27 1 25 26 2 26 32 1 27 29 1 28 31 1 30 35 1 32 33 1 33 34 1 34 35 1', 'C28H34O5', 450.312, 'C', 'np98_338_3a', 5035, '', '', '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
(20148, 'Salpichrolide I', '(20S,22R,25S)-5R,6R:22,26-diepoxy-25,26-dihydroxy-17(13f18)-abeo-ergosta-2,13,15,17,23-pentaen-1-one', 'Steroids', 'Abeo-Ergostanes', 'Withanolides', '[H][C@@:8]36[CH2:7][C@@H:6]1O[C@@:5]12[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][c:13]5[cH:18][c:17]([C@H:20]([CH3:21])[CH:22]4[CH:23]=[C:24]([CH3:28])[C@@:25]([CH3:27])(O)[C@H:26](O)O4)[cH:16][cH:15][c:14]56', '[H][C@@]36C[C@@H]1O[C@@]12CC=CC(=O)[C@]2(C)[C@@]3([H])CCc5cc([C@H](C)C4C=C(C)[C@@](C)(O)[C@H](O)O4)ccc56', '[H][C@@:33]36[CH2:30][C@@H:59]1O[C@@:65]12[CH2:34][CH:142]=[CH:129][C:203](=O)[C@:49]2([CH3:15])[C@@:36]3([H])[CH2:25][CH2:31][c:138]5[cH:128][c:140]([C@H:43]([CH3:17])[CH:79]4[CH:122]=[C:137]([CH3:24])[C@@:72]([CH3:15])(O)[C@H:98](O)O4)[cH:126][cH:126][c:137]56', '35 40 H 14.79 -11.04 H 13.56 -12.44 C:28 22.10 -13.49 C:21 19.70 -7.91 C:27 23.97 -12.62 C:19 12.28 -10.69 O 11.05 -10.01 O 24.50 -9.27 O 24.69 -11.41 C:3 9.81 -13.60 C:2 9.81 -12.14 C:23 20.90 -11.41 C:16 18.48 -11.41 C:15 17.27 -12.09 C:18 17.27 -9.31 C:4 11.05 -14.35 C:12 14.79 -9.27 C:11 13.56 -10.01 C:7 14.79 -13.60 O 22.10 -9.31 O 12.31 -15.00 C:24 22.10 -12.09 C:1 11.05 -11.41 C:17 18.48 -9.99 C:13 16.07 -10.01 C:14 16.07 -11.41 C:20 19.70 -9.31 C:26 23.30 -10.01 C:22 20.90 -10.01 C:6 13.56 -14.35 C:25 23.30 -11.41 C:8 14.79 -12.14 C:9 13.56 -11.41 C:10 12.28 -12.14 C:5 12.28 -13.60 32 1 -1 33 2 -2 3 22 1 27 4 -2 31 5 -1 34 6 -1 7 23 2 28 8 -1 31 9 -2 10 11 2 10 16 1 11 23 1 12 22 2 12 29 1 13 14 2 13 24 1 14 26 1 15 24 2 15 25 1 16 35 1 17 18 1 17 25 1 18 33 1 19 30 1 19 32 1 20 28 1 20 29 1 30 21 -2 35 21 -2 22 31 1 23 34 1 24 27 1 25 26 2 26 32 1 27 29 1 28 31 1 30 35 1 32 33 1 33 34 1 34 35 1', '35 40 H 14.79 -11.04 H 13.56 -12.44 C 22.10 -13.49 C 19.70 -7.91 C 23.97 -12.62 C 12.28 -10.69 O 11.05 -10.01 O 24.50 -9.27 O 24.69 -11.41 C 9.81 -13.60 C 9.81 -12.14 C 20.90 -11.41 C 18.48 -11.41 C 17.27 -12.09 C 17.27 -9.31 C 11.05 -14.35 C 14.79 -9.27 C 13.56 -10.01 C 14.79 -13.60 O 22.10 -9.31 O 12.31 -15.00 C 22.10 -12.09 C 11.05 -11.41 C 18.48 -9.99 C 16.07 -10.01 C 16.07 -11.41 C 19.70 -9.31 C 23.30 -10.01 C 20.90 -10.01 C 13.56 -14.35 C 23.30 -11.41 C 14.79 -12.14 C 13.56 -11.41 C 12.28 -12.14 C 12.28 -13.60 32 1 -1 33 2 -2 3 22 1 27 4 -2 31 5 -1 34 6 -1 7 23 2 28 8 -1 31 9 -2 10 11 2 10 16 1 11 23 1 12 22 2 12 29 1 13 14 2 13 24 1 14 26 1 15 24 2 15 25 1 16 35 1 17 18 1 17 25 1 18 33 1 19 30 1 19 32 1 20 28 1 20 29 1 30 21 -2 35 21 -2 22 31 1 23 34 1 24 27 1 25 26 2 26 32 1 27 29 1 28 31 1 30 35 1 32 33 1 33 34 1 34 35 1', '35 40 H 14.79 -11.04 H 13.56 -12.44 C:24 22.10 -13.49 C:17 19.70 -7.91 C:15 23.97 -12.62 C:15 12.28 -10.69 O 11.05 -10.01 O 24.50 -9.27 O 24.69 -11.41 C:142 9.81 -13.60 C:129 9.81 -12.14 C:122 20.90 -11.41 C:126 18.48 -11.41 C:126 17.27 -12.09 C:128 17.27 -9.31 C:34 11.05 -14.35 C:31 14.79 -9.27 C:25 13.56 -10.01 C:30 14.79 -13.60 O 22.10 -9.31 O 12.31 -15.00 C:137 22.10 -12.09 C:203 11.05 -11.41 C:140 18.48 -9.99 C:138 16.07 -10.01 C:137 16.07 -11.41 C:43 19.70 -9.31 C:98 23.30 -10.01 C:79 20.90 -10.01 C:59 13.56 -14.35 C:72 23.30 -11.41 C:33 14.79 -12.14 C:36 13.56 -11.41 C:49 12.28 -12.14 C:65 12.28 -13.60 32 1 -1 33 2 -2 3 22 1 27 4 -2 31 5 -1 34 6 -1 7 23 2 28 8 -1 31 9 -2 10 11 2 10 16 1 11 23 1 12 22 2 12 29 1 13 14 2 13 24 1 14 26 1 15 24 2 15 25 1 16 35 1 17 18 1 17 25 1 18 33 1 19 30 1 19 32 1 20 28 1 20 29 1 30 21 -2 35 21 -2 22 31 1 23 34 1 24 27 1 25 26 2 26 32 1 27 29 1 28 31 1 30 35 1 32 33 1 33 34 1 34 35 1', 'C28H34O5', 450.312, 'C', 'np98_338_3b', 5035, '', '', '1', 34, NULL, NULL),
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(20152, 'Coagulin G', '17‚,27-Dihydroxy-14,20-epoxy-1-oxo-22(R)-witha-3,5,24-trienolide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@:20]1([CH3:21])O[C@@:14]23[CH2:15][CH2:16][C@:17]1(O)[C@@:13]2([CH3:18])[CH2:12][CH2:11][C@@:9]5([H])[C@@:8]3([H])[CH2:7][CH:6]=[C:5]4[CH2:4][CH:3]=[CH:2][C:1](=O)[C@@:10]45[CH3:19])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O6', '[H][C@]6([C@@]1(C)O[C@@]23CC[C@]1(O)[C@@]2(C)CC[C@@]5([H])[C@@]3([H])CC=C4CC=CC(=O)[C@@]45C)CC(C)=C(CO)C(=O)O6', '[H][C@:81]6([C@@:76]1([CH3:19])O[C@@:88]23[CH2:30][CH2:32][C@:79]1(O)[C@@:51]2([CH3:19])[CH2:27][CH2:23][C@@:36]5([H])[C@@:36]3([H])[CH2:33][CH:124]=[C:137]4[CH2:33][CH:145]=[CH:128][C:204](=O)[C@@:50]45[CH3:14])[CH2:30][C:155]([CH3:21])=[C:125]([CH2:58]O)[C:166](=O)O6', '37 42 H 19.40 -10.67 H 15.07 -12.79 H 13.87 -14.18 C:28 21.59 -6.79 C:18 16.34 -10.19 C:19 12.59 -12.45 C:21 17.12 -8.92 O 11.36 -11.75 O 22.59 -11.43 O 24.34 -9.88 O 17.17 -12.63 C:3 10.15 -15.32 C:2 10.15 -13.87 C:6 13.87 -16.05 C:27 23.42 -8.84 C:4 11.36 -16.05 C:7 15.07 -15.32 C:11 13.87 -11.75 C:12 15.07 -11.03 C:16 18.41 -12.45 C:15 17.60 -13.55 C:23 19.84 -8.39 O 20.35 -10.73 O 17.06 -10.87 C:24 21.17 -8.11 C:1 11.36 -13.13 C:26 21.69 -10.43 C:5 12.59 -15.32 C:25 22.08 -9.11 C:22 19.40 -9.70 C:8 15.07 -13.87 C:9 13.87 -13.13 C:13 16.34 -11.75 C:10 12.59 -13.87 C:20 18.03 -9.98 C:17 17.60 -11.30 C:14 16.34 -13.13 30 1 -2 31 2 -1 32 3 -2 4 25 1 33 5 -1 34 6 -1 35 7 -1 8 26 2 9 27 2 10 15 1 36 11 -1 12 13 2 12 16 1 13 26 1 14 17 1 14 28 2 15 29 1 16 28 1 17 31 1 18 19 1 18 32 1 19 33 1 20 21 1 20 36 1 21 37 1 22 25 1 22 30 1 23 27 1 23 30 1 35 24 -2 37 24 -2 25 29 2 26 34 1 27 29 1 28 34 1 30 35 1 31 32 1 31 37 1 32 34 1 33 36 1 33 37 1 35 36 1', '37 42 H 19.40 -10.67 H 15.07 -12.79 H 13.87 -14.18 C 21.59 -6.79 C 16.34 -10.19 C 12.59 -12.45 C 17.12 -8.92 O 11.36 -11.75 O 22.59 -11.43 O 24.34 -9.88 O 17.17 -12.63 C 10.15 -15.32 C 10.15 -13.87 C 13.87 -16.05 C 23.42 -8.84 C 11.36 -16.05 C 15.07 -15.32 C 13.87 -11.75 C 15.07 -11.03 C 18.41 -12.45 C 17.60 -13.55 C 19.84 -8.39 O 20.35 -10.73 O 17.06 -10.87 C 21.17 -8.11 C 11.36 -13.13 C 21.69 -10.43 C 12.59 -15.32 C 22.08 -9.11 C 19.40 -9.70 C 15.07 -13.87 C 13.87 -13.13 C 16.34 -11.75 C 12.59 -13.87 C 18.03 -9.98 C 17.60 -11.30 C 16.34 -13.13 30 1 -2 31 2 -1 32 3 -2 4 25 1 33 5 -1 34 6 -1 35 7 -1 8 26 2 9 27 2 10 15 1 36 11 -1 12 13 2 12 16 1 13 26 1 14 17 1 14 28 2 15 29 1 16 28 1 17 31 1 18 19 1 18 32 1 19 33 1 20 21 1 20 36 1 21 37 1 22 25 1 22 30 1 23 27 1 23 30 1 35 24 -2 37 24 -2 25 29 2 26 34 1 27 29 1 28 34 1 30 35 1 31 32 1 31 37 1 32 34 1 33 36 1 33 37 1 35 36 1', '37 42 H 19.40 -10.67 H 15.07 -12.79 H 13.87 -14.18 C:21 21.59 -6.79 C:19 16.34 -10.19 C:14 12.59 -12.45 C:19 17.12 -8.92 O 11.36 -11.75 O 22.59 -11.43 O 24.34 -9.88 O 17.17 -12.63 C:145 10.15 -15.32 C:128 10.15 -13.87 C:124 13.87 -16.05 C:58 23.42 -8.84 C:33 11.36 -16.05 C:33 15.07 -15.32 C:23 13.87 -11.75 C:27 15.07 -11.03 C:32 18.41 -12.45 C:30 17.60 -13.55 C:30 19.84 -8.39 O 20.35 -10.73 O 17.06 -10.87 C:155 21.17 -8.11 C:204 11.36 -13.13 C:166 21.69 -10.43 C:137 12.59 -15.32 C:125 22.08 -9.11 C:81 19.40 -9.70 C:36 15.07 -13.87 C:36 13.87 -13.13 C:51 16.34 -11.75 C:50 12.59 -13.87 C:76 18.03 -9.98 C:79 17.60 -11.30 C:88 16.34 -13.13 30 1 -2 31 2 -1 32 3 -2 4 25 1 33 5 -1 34 6 -1 35 7 -1 8 26 2 9 27 2 10 15 1 36 11 -1 12 13 2 12 16 1 13 26 1 14 17 1 14 28 2 15 29 1 16 28 1 17 31 1 18 19 1 18 32 1 19 33 1 20 21 1 20 36 1 21 37 1 22 25 1 22 30 1 23 27 1 23 30 1 35 24 -2 37 24 -2 25 29 2 26 34 1 27 29 1 28 34 1 30 35 1 31 32 1 31 37 1 32 34 1 33 36 1 33 37 1 35 36 1', 'C28H36O6', 468.32, 'C', 'np98_812_2', 5036, 'Two signals for C-8. The second at 33.6 ppm', '', '1', 34, NULL, NULL),
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(20159, '', '5b,6b-epoxy-4b-hydroxy-1-oxo-witha-2,16,24-trienolide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C:17]1=[CH:16][CH2:15][C@:14]2([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]4([H])[C@@:8]2([H])[CH2:7][C@H:6]3O[C@:5]35[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]45[CH3:19])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@@H](C)C1=CC[C@]2([H])[C@]1(C)CC[C@@]4([H])[C@@]2([H])C[C@H]3O[C@]35[C@@H](O)C=CC(=O)[C@]45C)CC(C)=C(C)C(=O)O6', '[H][C@:79]6([C@@H:36]([CH3:16])[C:155]1=[CH:124][CH2:32][C@:57]2([H])[C@:48]1([CH3:16])[CH2:34][CH2:21][C@@:44]4([H])[C@@:28]2([H])[CH2:31][C@H:60]3O[C@:63]35[C@@H:69](O)[CH:143]=[CH:132][C:202](=O)[C@:46]45[CH3:16])[CH2:31][C:150]([CH3:20])=[C:121]([CH3:12])[C:167](=O)O6', '37 42 H 19.97 -9.95 H 16.82 -13.55 H 14.26 -13.55 H 15.51 -12.14 C:28 22.21 -6.00 C:27 24.09 -8.08 C:21 17.62 -8.17 C:18 16.82 -9.62 C:19 12.95 -11.77 O 11.70 -11.09 O 23.24 -10.73 O 11.70 -16.89 C:2 10.46 -13.24 C:16 18.95 -11.77 C:3 10.46 -14.74 C:15 18.12 -12.91 C:12 15.51 -10.33 C:11 14.26 -11.07 C:23 20.41 -7.63 C:7 15.51 -14.74 O 20.95 -10.02 O 13.02 -16.15 C:24 21.78 -7.33 C:25 22.73 -8.37 C:1 11.70 -12.49 C:26 22.31 -9.71 C:17 18.12 -10.61 C:20 18.56 -9.25 C:4 11.70 -15.49 C:6 14.26 -15.49 C:22 19.97 -8.95 C:13 16.82 -11.07 C:14 16.82 -12.49 C:9 14.26 -12.49 C:8 15.51 -13.24 C:10 12.95 -13.24 C:5 12.95 -14.74 31 1 -2 33 2 -2 34 3 -2 35 4 -1 5 23 1 6 24 1 28 7 -2 32 8 -1 36 9 -1 10 25 2 11 26 2 29 12 -1 13 15 2 13 25 1 14 16 1 14 27 2 15 29 1 16 33 1 17 18 1 17 32 1 18 34 1 19 23 1 19 31 1 20 30 1 20 35 1 21 26 1 21 31 1 30 22 -1 37 22 -1 23 24 2 24 26 1 25 36 1 27 28 1 27 32 1 28 31 1 29 37 1 30 37 1 32 33 1 33 35 1 34 35 1 34 36 1 36 37 1', '37 42 H 19.97 -9.95 H 16.82 -13.55 H 14.26 -13.55 H 15.51 -12.14 C 22.21 -6.00 C 24.09 -8.08 C 17.62 -8.17 C 16.82 -9.62 C 12.95 -11.77 O 11.70 -11.09 O 23.24 -10.73 O 11.70 -16.89 C 10.46 -13.24 C 18.95 -11.77 C 10.46 -14.74 C 18.12 -12.91 C 15.51 -10.33 C 14.26 -11.07 C 20.41 -7.63 C 15.51 -14.74 O 20.95 -10.02 O 13.02 -16.15 C 21.78 -7.33 C 22.73 -8.37 C 11.70 -12.49 C 22.31 -9.71 C 18.12 -10.61 C 18.56 -9.25 C 11.70 -15.49 C 14.26 -15.49 C 19.97 -8.95 C 16.82 -11.07 C 16.82 -12.49 C 14.26 -12.49 C 15.51 -13.24 C 12.95 -13.24 C 12.95 -14.74 31 1 -2 33 2 -2 34 3 -2 35 4 -1 5 23 1 6 24 1 28 7 -2 32 8 -1 36 9 -1 10 25 2 11 26 2 29 12 -1 13 15 2 13 25 1 14 16 1 14 27 2 15 29 1 16 33 1 17 18 1 17 32 1 18 34 1 19 23 1 19 31 1 20 30 1 20 35 1 21 26 1 21 31 1 30 22 -1 37 22 -1 23 24 2 24 26 1 25 36 1 27 28 1 27 32 1 28 31 1 29 37 1 30 37 1 32 33 1 33 35 1 34 35 1 34 36 1 36 37 1', '37 42 H 19.97 -9.95 H 16.82 -13.55 H 14.26 -13.55 H 15.51 -12.14 C:20 22.21 -6.00 C:12 24.09 -8.08 C:16 17.62 -8.17 C:16 16.82 -9.62 C:16 12.95 -11.77 O 11.70 -11.09 O 23.24 -10.73 O 11.70 -16.89 C:132 10.46 -13.24 C:124 18.95 -11.77 C:143 10.46 -14.74 C:32 18.12 -12.91 C:34 15.51 -10.33 C:21 14.26 -11.07 C:31 20.41 -7.63 C:31 15.51 -14.74 O 20.95 -10.02 O 13.02 -16.15 C:150 21.78 -7.33 C:121 22.73 -8.37 C:202 11.70 -12.49 C:167 22.31 -9.71 C:155 18.12 -10.61 C:36 18.56 -9.25 C:69 11.70 -15.49 C:60 14.26 -15.49 C:79 19.97 -8.95 C:48 16.82 -11.07 C:57 16.82 -12.49 C:44 14.26 -12.49 C:28 15.51 -13.24 C:46 12.95 -13.24 C:63 12.95 -14.74 31 1 -2 33 2 -2 34 3 -2 35 4 -1 5 23 1 6 24 1 28 7 -2 32 8 -1 36 9 -1 10 25 2 11 26 2 29 12 -1 13 15 2 13 25 1 14 16 1 14 27 2 15 29 1 16 33 1 17 18 1 17 32 1 18 34 1 19 23 1 19 31 1 20 30 1 20 35 1 21 26 1 21 31 1 30 22 -1 37 22 -1 23 24 2 24 26 1 25 36 1 27 28 1 27 32 1 28 31 1 29 37 1 30 37 1 32 33 1 33 35 1 34 35 1 34 36 1 36 37 1', 'C28H36O5', 452.328, 'C', 'ph05_2702_1', 5039, '', '', '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
(20160, '', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]([CH3:21])(O)[C@@:17]1([H])[CH2:16][CH2:15][C@:14]2([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]4([H])[C@@:8]2([H])[C@@H:7]3O[C@@H:6]3[C@@:5]5(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]45[CH3:19])[CH2:23][CH:24]([CH3:28])[CH:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@](C)(O)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@@]4([H])[C@@]2([H])[C@@H]3O[C@@H]3[C@@]5(O)CC=CC(=O)[C@]45C)CC(C)C(C)C(=O)O6', '[H][C@:80]6([C@:76]([CH3:20])(O)[C@@:52]1([H])[CH2:21][CH2:24][C@:55]2([H])[C@:43]1([CH3:14])[CH2:41][CH2:21][C@@:36]4([H])[C@@:35]2([H])[C@@H:56]3O[C@@H:57]3[C@@:73]5(O)[CH2:37][CH:139]=[CH:128][C:202](=O)[C@:50]45[CH3:14])[CH2:32][CH:31]([CH3:21])[CH:41]([CH3:13])[C:176](=O)O6', '39 44 H 19.92 -10.32 H 17.76 -11.91 H 16.77 -13.95 H 14.19 -13.95 H 15.44 -12.52 C:28 22.19 -6.34 C:27 24.10 -8.42 C:21 18.21 -8.24 C:18 16.77 -10.00 C:19 12.87 -12.15 O 11.62 -11.48 O 23.24 -11.12 O 17.18 -8.98 O 12.88 -16.53 C:3 10.37 -15.14 C:2 10.37 -13.63 C:4 11.62 -15.90 C:16 18.91 -12.15 C:15 18.08 -13.29 C:11 14.19 -11.45 C:12 15.44 -10.70 C:23 20.38 -7.97 O 15.44 -16.55 O 20.92 -10.39 C:1 11.62 -12.88 C:26 22.29 -10.09 C:24 21.75 -7.66 C:25 22.71 -8.71 C:7 15.44 -15.14 C:6 14.19 -15.90 C:22 19.92 -9.31 C:20 18.52 -9.61 C:17 18.08 -11.00 C:14 16.77 -12.88 C:9 14.19 -12.88 C:13 16.77 -11.45 C:8 15.44 -13.63 C:10 12.87 -13.63 C:5 12.87 -15.14 31 1 -2 33 2 -2 34 3 -2 35 4 -2 37 5 -1 6 27 1 7 28 1 32 8 -2 36 9 -1 38 10 -1 11 25 2 12 26 2 32 13 -1 39 14 -2 15 16 2 15 17 1 16 25 1 17 39 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 36 1 22 27 1 22 31 1 29 23 -2 30 23 -2 24 26 1 24 31 1 25 38 1 26 28 1 27 28 1 29 30 1 29 37 1 30 39 1 31 32 1 32 33 1 33 36 1 34 36 1 34 37 1 35 37 1 35 38 1 38 39 1', '39 44 H 19.92 -10.32 H 17.76 -11.91 H 16.77 -13.95 H 14.19 -13.95 H 15.44 -12.52 C 22.19 -6.34 C 24.10 -8.42 C 18.21 -8.24 C 16.77 -10.00 C 12.87 -12.15 O 11.62 -11.48 O 23.24 -11.12 O 17.18 -8.98 O 12.88 -16.53 C 10.37 -15.14 C 10.37 -13.63 C 11.62 -15.90 C 18.91 -12.15 C 18.08 -13.29 C 14.19 -11.45 C 15.44 -10.70 C 20.38 -7.97 O 15.44 -16.55 O 20.92 -10.39 C 11.62 -12.88 C 22.29 -10.09 C 21.75 -7.66 C 22.71 -8.71 C 15.44 -15.14 C 14.19 -15.90 C 19.92 -9.31 C 18.52 -9.61 C 18.08 -11.00 C 16.77 -12.88 C 14.19 -12.88 C 16.77 -11.45 C 15.44 -13.63 C 12.87 -13.63 C 12.87 -15.14 31 1 -2 33 2 -2 34 3 -2 35 4 -2 37 5 -1 6 27 1 7 28 1 32 8 -2 36 9 -1 38 10 -1 11 25 2 12 26 2 32 13 -1 39 14 -2 15 16 2 15 17 1 16 25 1 17 39 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 36 1 22 27 1 22 31 1 29 23 -2 30 23 -2 24 26 1 24 31 1 25 38 1 26 28 1 27 28 1 29 30 1 29 37 1 30 39 1 31 32 1 32 33 1 33 36 1 34 36 1 34 37 1 35 37 1 35 38 1 38 39 1', '39 44 H 19.92 -10.32 H 17.76 -11.91 H 16.77 -13.95 H 14.19 -13.95 H 15.44 -12.52 C:21 22.19 -6.34 C:13 24.10 -8.42 C:20 18.21 -8.24 C:14 16.77 -10.00 C:14 12.87 -12.15 O 11.62 -11.48 O 23.24 -11.12 O 17.18 -8.98 O 12.88 -16.53 C:139 10.37 -15.14 C:128 10.37 -13.63 C:37 11.62 -15.90 C:21 18.91 -12.15 C:24 18.08 -13.29 C:21 14.19 -11.45 C:41 15.44 -10.70 C:32 20.38 -7.97 O 15.44 -16.55 O 20.92 -10.39 C:202 11.62 -12.88 C:176 22.29 -10.09 C:31 21.75 -7.66 C:41 22.71 -8.71 C:56 15.44 -15.14 C:57 14.19 -15.90 C:80 19.92 -9.31 C:76 18.52 -9.61 C:52 18.08 -11.00 C:55 16.77 -12.88 C:36 14.19 -12.88 C:43 16.77 -11.45 C:35 15.44 -13.63 C:50 12.87 -13.63 C:73 12.87 -15.14 31 1 -2 33 2 -2 34 3 -2 35 4 -2 37 5 -1 6 27 1 7 28 1 32 8 -2 36 9 -1 38 10 -1 11 25 2 12 26 2 32 13 -1 39 14 -2 15 16 2 15 17 1 16 25 1 17 39 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 36 1 22 27 1 22 31 1 29 23 -2 30 23 -2 24 26 1 24 31 1 25 38 1 26 28 1 27 28 1 29 30 1 29 37 1 30 39 1 31 32 1 32 33 1 33 36 1 34 36 1 34 37 1 35 37 1 35 38 1 38 39 1', 'C28H40O6', 472.336, 'C', 'ph05_2702_2', 5039, '', '', '1', 34, NULL, NULL),
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(20171, '', '17a-hydroxy-5~.6/3epoxy-1-oxo-22R-witha-2,24-dienolide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([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]1O[C@:5]12[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])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@@H](C)[C@@]5(O)CC[C@@]4([H])[C@]3([H])C[C@H]1O[C@]12CC=CC(=O)[C@]2(C)[C@@]3([H])CC[C@@]45C)CC(C)=C(C)C(=O)O6', '[H][C@:79]6([C@@H:43]([CH3:9])[C@@:85]5(O)[CH2:36][CH2:24][C@@:50]4([H])[C@:30]3([H])[CH2:31][C@H:63]1O[C@:62]12[CH2:33][CH:145]=[CH:129][C:204](=O)[C@:48]2([CH3:15])[C@@:44]3([H])[CH2:23][CH2:32][C@@:48]45[CH3:15])[CH2:33][C:130]([CH3:20])=[C:121]([CH3:12])[C:167](=O)O6', '37 42 H 19.96 -10.29 H 16.81 -13.89 H 14.28 -13.89 H 15.49 -12.47 C:28 22.19 -6.33 C:27 24.08 -8.42 C:21 17.60 -8.51 C:18 16.81 -9.96 C:19 12.94 -12.10 O 11.71 -11.45 O 23.24 -11.07 O 17.69 -12.29 C:3 10.46 -15.07 C:2 10.46 -13.58 C:4 11.71 -15.82 C:11 14.28 -11.41 C:15 18.11 -13.24 C:12 15.49 -10.67 C:16 18.94 -12.10 C:23 20.40 -7.96 C:7 15.49 -15.07 O 20.94 -10.36 O 13.02 -16.49 C:24 21.76 -7.66 C:25 22.72 -8.71 C:1 11.71 -12.82 C:26 22.30 -10.05 C:20 18.55 -9.58 C:6 14.28 -15.82 C:22 19.96 -9.29 C:14 16.81 -12.82 C:9 14.28 -12.82 C:8 15.49 -13.58 C:13 16.81 -11.41 C:10 12.94 -13.58 C:17 18.11 -10.95 C:5 12.94 -15.07 30 1 -2 31 2 -2 32 3 -2 33 4 -1 5 24 1 6 25 1 28 7 -2 34 8 -1 35 9 -1 10 26 2 11 27 2 36 12 -2 13 14 2 13 15 1 14 26 1 15 37 1 16 18 1 16 32 1 17 19 1 17 31 1 18 34 1 19 36 1 20 24 1 20 30 1 21 29 1 21 33 1 22 27 1 22 30 1 29 23 -1 37 23 -1 24 25 2 25 27 1 26 35 1 28 30 1 28 36 1 29 37 1 31 33 1 31 34 1 32 33 1 32 35 1 34 36 1 35 37 1', '37 42 H 19.96 -10.29 H 16.81 -13.89 H 14.28 -13.89 H 15.49 -12.47 C 22.19 -6.33 C 24.08 -8.42 C 17.60 -8.51 C 16.81 -9.96 C 12.94 -12.10 O 11.71 -11.45 O 23.24 -11.07 O 17.69 -12.29 C 10.46 -15.07 C 10.46 -13.58 C 11.71 -15.82 C 14.28 -11.41 C 18.11 -13.24 C 15.49 -10.67 C 18.94 -12.10 C 20.40 -7.96 C 15.49 -15.07 O 20.94 -10.36 O 13.02 -16.49 C 21.76 -7.66 C 22.72 -8.71 C 11.71 -12.82 C 22.30 -10.05 C 18.55 -9.58 C 14.28 -15.82 C 19.96 -9.29 C 16.81 -12.82 C 14.28 -12.82 C 15.49 -13.58 C 16.81 -11.41 C 12.94 -13.58 C 18.11 -10.95 C 12.94 -15.07 30 1 -2 31 2 -2 32 3 -2 33 4 -1 5 24 1 6 25 1 28 7 -2 34 8 -1 35 9 -1 10 26 2 11 27 2 36 12 -2 13 14 2 13 15 1 14 26 1 15 37 1 16 18 1 16 32 1 17 19 1 17 31 1 18 34 1 19 36 1 20 24 1 20 30 1 21 29 1 21 33 1 22 27 1 22 30 1 29 23 -1 37 23 -1 24 25 2 25 27 1 26 35 1 28 30 1 28 36 1 29 37 1 31 33 1 31 34 1 32 33 1 32 35 1 34 36 1 35 37 1', '37 42 H 19.96 -10.29 H 16.81 -13.89 H 14.28 -13.89 H 15.49 -12.47 C:20 22.19 -6.33 C:12 24.08 -8.42 C:9 17.60 -8.51 C:15 16.81 -9.96 C:15 12.94 -12.10 O 11.71 -11.45 O 23.24 -11.07 O 17.69 -12.29 C:145 10.46 -15.07 C:129 10.46 -13.58 C:33 11.71 -15.82 C:23 14.28 -11.41 C:24 18.11 -13.24 C:32 15.49 -10.67 C:36 18.94 -12.10 C:33 20.40 -7.96 C:31 15.49 -15.07 O 20.94 -10.36 O 13.02 -16.49 C:130 21.76 -7.66 C:121 22.72 -8.71 C:204 11.71 -12.82 C:167 22.30 -10.05 C:43 18.55 -9.58 C:63 14.28 -15.82 C:79 19.96 -9.29 C:50 16.81 -12.82 C:44 14.28 -12.82 C:30 15.49 -13.58 C:48 16.81 -11.41 C:48 12.94 -13.58 C:85 18.11 -10.95 C:62 12.94 -15.07 30 1 -2 31 2 -2 32 3 -2 33 4 -1 5 24 1 6 25 1 28 7 -2 34 8 -1 35 9 -1 10 26 2 11 27 2 36 12 -2 13 14 2 13 15 1 14 26 1 15 37 1 16 18 1 16 32 1 17 19 1 17 31 1 18 34 1 19 36 1 20 24 1 20 30 1 21 29 1 21 33 1 22 27 1 22 30 1 29 23 -1 37 23 -1 24 25 2 25 27 1 26 35 1 28 30 1 28 36 1 29 37 1 31 33 1 31 34 1 32 33 1 32 35 1 34 36 1 35 37 1', 'C28H38O5', 454.328, 'C', 'ph86_1765_1', 5043, '', '', '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
(20172, 'Trechonolide B', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:14]26[CH2:15][CH2:16][C@@:17]7(O)[C@H:20]([CH3:21])[CH:22]([CH:23]1O[C:26](=O)[C:25]([CH3:27])=[C:24]1[CH3:28])O[C@@:12](O[CH3:12001])([CH2:11][C@@:9]4([H])[C@@:8]2([H])[CH2:7][C@H:6]3O[C@:5]35[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]45[CH3:19])[C@@:13]67[CH3:18]', '[H][C@]26CC[C@@]7(O)[C@H](C)C(C1OC(=O)C(C)=C1C)O[C@@](OC)(C[C@@]4([H])[C@@]2([H])C[C@H]3O[C@]35CC=CC(=O)[C@]45C)[C@@]67C', '[H][C@:46]26[CH2:23][CH2:34][C@@:80]7(O)[C@H:35]([CH3:12])[CH:69]([CH:82]1O[C:175](=O)[C:124]([CH3:8])=[C:156]1[CH3:12])O[C@@:102](O[CH3:48])([CH2:30][C@@:42]4([H])[C@@:29]2([H])[CH2:30][C@H:63]3O[C@:62]35[CH2:33][CH:144]=[CH:129][C:202](=O)[C@:47]45[CH3:15])[C@@:48]67[CH3:10]', '39 45 H 19.02 -15.02 H 17.73 -13.73 H 16.52 -15.02 C:12001 16.48 -9.76 C:27 17.44 -5.23 C:28 16.44 -8.20 C:21 21.57 -9.95 C:19 15.24 -13.25 C:18 19.02 -11.16 O 14.02 -12.60 O 20.60 -5.23 O 21.69 -11.68 C:3 12.81 -16.16 C:2 12.81 -14.71 C:4 14.02 -16.92 C:15 20.30 -14.39 C:16 21.12 -13.25 C:7 17.73 -16.16 C:11 16.52 -12.60 O 16.44 -11.16 O 20.19 -7.76 O 15.27 -17.58 O 17.73 -10.58 C:25 18.32 -6.41 C:24 17.88 -7.76 C:1 14.02 -13.99 C:26 19.74 -6.41 C:20 20.30 -10.69 C:6 16.52 -16.92 C:23 19.02 -8.61 C:22 19.02 -9.95 C:14 19.02 -13.99 C:8 17.73 -14.71 C:9 16.52 -13.99 C:10 15.24 -14.71 C:17 20.30 -12.16 C:13 19.02 -12.60 C:12 17.73 -11.87 C:5 15.24 -16.16 32 1 -2 33 2 -1 34 3 -2 4 20 1 5 24 1 6 25 1 28 7 -1 35 8 -1 37 9 -1 10 26 2 11 27 2 36 12 -1 13 14 2 13 15 1 14 26 1 15 39 1 16 17 1 16 32 1 17 36 1 18 29 1 18 33 1 19 34 1 19 38 1 38 20 -1 21 27 1 21 30 1 29 22 -1 39 22 -1 23 31 1 23 38 1 24 25 2 24 27 1 25 30 1 26 35 1 28 31 1 28 36 1 29 39 1 30 31 1 32 33 1 32 37 1 33 34 1 34 35 1 35 39 1 36 37 1 37 38 1', '39 45 H 19.02 -15.02 H 17.73 -13.73 H 16.52 -15.02 C 16.48 -9.76 C 17.44 -5.23 C 16.44 -8.20 C 21.57 -9.95 C 15.24 -13.25 C 19.02 -11.16 O 14.02 -12.60 O 20.60 -5.23 O 21.69 -11.68 C 12.81 -16.16 C 12.81 -14.71 C 14.02 -16.92 C 20.30 -14.39 C 21.12 -13.25 C 17.73 -16.16 C 16.52 -12.60 O 16.44 -11.16 O 20.19 -7.76 O 15.27 -17.58 O 17.73 -10.58 C 18.32 -6.41 C 17.88 -7.76 C 14.02 -13.99 C 19.74 -6.41 C 20.30 -10.69 C 16.52 -16.92 C 19.02 -8.61 C 19.02 -9.95 C 19.02 -13.99 C 17.73 -14.71 C 16.52 -13.99 C 15.24 -14.71 C 20.30 -12.16 C 19.02 -12.60 C 17.73 -11.87 C 15.24 -16.16 32 1 -2 33 2 -1 34 3 -2 4 20 1 5 24 1 6 25 1 28 7 -1 35 8 -1 37 9 -1 10 26 2 11 27 2 36 12 -1 13 14 2 13 15 1 14 26 1 15 39 1 16 17 1 16 32 1 17 36 1 18 29 1 18 33 1 19 34 1 19 38 1 38 20 -1 21 27 1 21 30 1 29 22 -1 39 22 -1 23 31 1 23 38 1 24 25 2 24 27 1 25 30 1 26 35 1 28 31 1 28 36 1 29 39 1 30 31 1 32 33 1 32 37 1 33 34 1 34 35 1 35 39 1 36 37 1 37 38 1', '39 45 H 19.02 -15.02 H 17.73 -13.73 H 16.52 -15.02 C:48 16.48 -9.76 C:8 17.44 -5.23 C:12 16.44 -8.20 C:12 21.57 -9.95 C:15 15.24 -13.25 C:10 19.02 -11.16 O 14.02 -12.60 O 20.60 -5.23 O 21.69 -11.68 C:144 12.81 -16.16 C:129 12.81 -14.71 C:33 14.02 -16.92 C:23 20.30 -14.39 C:34 21.12 -13.25 C:30 17.73 -16.16 C:30 16.52 -12.60 O 16.44 -11.16 O 20.19 -7.76 O 15.27 -17.58 O 17.73 -10.58 C:124 18.32 -6.41 C:156 17.88 -7.76 C:202 14.02 -13.99 C:175 19.74 -6.41 C:35 20.30 -10.69 C:63 16.52 -16.92 C:82 19.02 -8.61 C:69 19.02 -9.95 C:46 19.02 -13.99 C:29 17.73 -14.71 C:42 16.52 -13.99 C:47 15.24 -14.71 C:80 20.30 -12.16 C:48 19.02 -12.60 C:102 17.73 -11.87 C:62 15.24 -16.16 32 1 -2 33 2 -1 34 3 -2 4 20 1 5 24 1 6 25 1 28 7 -1 35 8 -1 37 9 -1 10 26 2 11 27 2 36 12 -1 13 14 2 13 15 1 14 26 1 15 39 1 16 17 1 16 32 1 17 36 1 18 29 1 18 33 1 19 34 1 19 38 1 38 20 -1 21 27 1 21 30 1 29 22 -1 39 22 -1 23 31 1 23 38 1 24 25 2 24 27 1 25 30 1 26 35 1 28 31 1 28 36 1 29 39 1 30 31 1 32 33 1 32 37 1 33 34 1 34 35 1 35 39 1 36 37 1 37 38 1', 'C29H38O7', 498.33, 'C', 'ph87_1791_2', 5044, '', '', '1', 34, NULL, NULL),
(20173, 'Jaborosalatol M', '(17R, 20R,22R, 24R,25S,26R)-5β,6β:22,26:24,25-triepoxy-14β,17,26-trihydroxy-5β-ergostan-1-one', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@@H:20]([CH3:21])[C@:17]4(O)[CH2:16][CH2:15][C@:14]5(O)[C@:8]3([H])[CH2:7][C@H:6]1O[C@:5]12[CH2:4][CH2:3][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]6([CH3:28])O[C@:25]6([CH3:27])[C@H:26](O)O7', '[H][C@]7([C@@H](C)[C@]4(O)CC[C@]5(O)[C@]3([H])C[C@H]1O[C@]12CCCC(=O)[C@]2(C)[C@@]3([H])CC[C@]45C)C[C@]6(C)O[C@]6(C)[C@H](O)O7', '[H][C@:64]7([C@@H:42]([CH3:10])[C@:89]4(O)[CH2:36][CH2:32][C@:88]5(O)[C@:35]3([H])[CH2:26][C@H:62]1O[C@:65]12[CH2:36][CH2:31][CH2:31][C:212](=O)[C@:52]2([CH3:14])[C@@:39]3([H])[CH2:19][CH2:22][C@:51]45[CH3:14])[CH2:32][C@:64]6([CH3:19])O[C@:64]6([CH3:17])[C@H:91](O)O7', '38 44 H 19.93 -10.30 H 14.26 -13.89 H 15.49 -12.49 C:21 17.59 -8.53 C:28 22.15 -6.36 C:27 24.02 -8.43 C:18 16.80 -9.98 C:19 12.95 -12.12 O 11.72 -11.46 O 23.17 -11.09 O 17.67 -12.29 O 16.80 -14.23 C:3 10.46 -15.07 C:2 10.46 -13.58 C:11 14.26 -11.42 C:4 11.72 -15.82 C:12 15.49 -10.69 C:16 18.92 -12.12 C:15 18.09 -13.25 C:7 15.49 -15.07 C:23 20.38 -7.99 O 20.89 -10.37 O 13.01 -16.47 O 23.08 -7.41 C:1 11.72 -12.84 C:20 18.53 -9.60 C:26 22.25 -10.06 C:6 14.26 -15.82 C:22 19.93 -9.31 C:24 21.72 -7.69 C:9 14.26 -12.84 C:8 15.49 -13.58 C:25 22.66 -8.73 C:13 16.80 -11.42 C:10 12.95 -13.58 C:17 18.09 -10.97 C:14 16.80 -12.84 C:5 12.95 -15.07 29 1 -2 31 2 -2 32 3 -1 26 4 -2 30 5 -1 33 6 -1 34 7 -1 35 8 -1 9 25 2 27 10 -2 36 11 -1 37 12 -1 13 14 1 13 16 1 14 25 1 15 17 1 15 31 1 16 38 1 17 34 1 18 19 1 18 36 1 19 37 1 20 28 1 20 32 1 21 29 1 21 30 1 22 27 1 22 29 1 28 23 -1 38 23 -1 24 30 1 24 33 1 25 35 1 26 29 1 26 36 1 27 33 1 28 38 1 30 33 1 31 32 1 31 35 1 32 37 1 34 36 1 34 37 1 35 38 1', '38 44 H 19.93 -10.30 H 14.26 -13.89 H 15.49 -12.49 C 17.59 -8.53 C 22.15 -6.36 C 24.02 -8.43 C 16.80 -9.98 C 12.95 -12.12 O 11.72 -11.46 O 23.17 -11.09 O 17.67 -12.29 O 16.80 -14.23 C 10.46 -15.07 C 10.46 -13.58 C 14.26 -11.42 C 11.72 -15.82 C 15.49 -10.69 C 18.92 -12.12 C 18.09 -13.25 C 15.49 -15.07 C 20.38 -7.99 O 20.89 -10.37 O 13.01 -16.47 O 23.08 -7.41 C 11.72 -12.84 C 18.53 -9.60 C 22.25 -10.06 C 14.26 -15.82 C 19.93 -9.31 C 21.72 -7.69 C 14.26 -12.84 C 15.49 -13.58 C 22.66 -8.73 C 16.80 -11.42 C 12.95 -13.58 C 18.09 -10.97 C 16.80 -12.84 C 12.95 -15.07 29 1 -2 31 2 -2 32 3 -1 26 4 -2 30 5 -1 33 6 -1 34 7 -1 35 8 -1 9 25 2 27 10 -2 36 11 -1 37 12 -1 13 14 1 13 16 1 14 25 1 15 17 1 15 31 1 16 38 1 17 34 1 18 19 1 18 36 1 19 37 1 20 28 1 20 32 1 21 29 1 21 30 1 22 27 1 22 29 1 28 23 -1 38 23 -1 24 30 1 24 33 1 25 35 1 26 29 1 26 36 1 27 33 1 28 38 1 30 33 1 31 32 1 31 35 1 32 37 1 34 36 1 34 37 1 35 38 1', '38 44 H 19.93 -10.30 H 14.26 -13.89 H 15.49 -12.49 C:10 17.59 -8.53 C:19 22.15 -6.36 C:17 24.02 -8.43 C:14 16.80 -9.98 C:14 12.95 -12.12 O 11.72 -11.46 O 23.17 -11.09 O 17.67 -12.29 O 16.80 -14.23 C:31 10.46 -15.07 C:31 10.46 -13.58 C:19 14.26 -11.42 C:36 11.72 -15.82 C:22 15.49 -10.69 C:36 18.92 -12.12 C:32 18.09 -13.25 C:26 15.49 -15.07 C:32 20.38 -7.99 O 20.89 -10.37 O 13.01 -16.47 O 23.08 -7.41 C:212 11.72 -12.84 C:42 18.53 -9.60 C:91 22.25 -10.06 C:62 14.26 -15.82 C:64 19.93 -9.31 C:64 21.72 -7.69 C:39 14.26 -12.84 C:35 15.49 -13.58 C:64 22.66 -8.73 C:51 16.80 -11.42 C:52 12.95 -13.58 C:89 18.09 -10.97 C:88 16.80 -12.84 C:65 12.95 -15.07 29 1 -2 31 2 -2 32 3 -1 26 4 -2 30 5 -1 33 6 -1 34 7 -1 35 8 -1 9 25 2 27 10 -2 36 11 -1 37 12 -1 13 14 1 13 16 1 14 25 1 15 17 1 15 31 1 16 38 1 17 34 1 18 19 1 18 36 1 19 37 1 20 28 1 20 32 1 21 29 1 21 30 1 22 27 1 22 29 1 28 23 -1 38 23 -1 24 30 1 24 33 1 25 35 1 26 29 1 26 36 1 27 33 1 28 38 1 30 33 1 31 32 1 31 35 1 32 37 1 34 36 1 34 37 1 35 38 1', 'C28H42O7', 490.319, 'C', 'ph88_3925_1a', 5045, '', '', '1', 34, NULL, NULL),
(20174, 'Jaborosalactone M', '(17R, 20R,22R, 24R,25S,26R)-5,6β:24,25-diepoxy-14β,17-dihydroxy--1-oxo-withanolide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@@H:20]([CH3:21])[C@:17]4(O)[CH2:16][CH2:15][C@:14]5(O)[C@:8]3([H])[CH2:7][C@H:6]1O[C@:5]12[CH2:4][CH2:3][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]6([CH3:28])O[C@:25]6([CH3:27])[C:26](=O)O7', '[H][C@]7([C@@H](C)[C@]4(O)CC[C@]5(O)[C@]3([H])C[C@H]1O[C@]12CCCC(=O)[C@]2(C)[C@@]3([H])CC[C@]45C)C[C@]6(C)O[C@]6(C)C(=O)O7', '[H][C@:75]7([C@@H:42]([CH3:99])[C@:88]4(O)[CH2:37][CH2:30][C@:87]5(O)[C@:40]3([H])[CH2:26][C@H:62]1O[C@:65]12[CH2:36][CH2:31][CH2:31][C:212](=O)[C@:52]2([CH3:14])[C@@:39]3([H])[CH2:19][CH2:21][C@:50]45[CH3:15])[CH2:32][C@:61]6([CH3:18])O[C@:63]6([CH3:14])[C:170](=O)O7', '38 44 H 19.93 -10.30 H 14.26 -13.89 H 15.49 -12.49 C:21 17.59 -8.53 C:28 22.15 -6.36 C:27 24.02 -8.43 C:18 16.80 -9.98 C:19 12.95 -12.12 O 11.72 -11.46 O 23.17 -11.09 O 17.67 -12.29 O 16.80 -14.23 C:3 10.46 -15.07 C:2 10.46 -13.58 C:4 11.72 -15.82 C:11 14.26 -11.42 C:12 15.49 -10.69 C:16 18.92 -12.12 C:15 18.09 -13.25 C:7 15.49 -15.07 C:23 20.38 -7.99 O 20.89 -10.37 O 13.01 -16.47 O 23.08 -7.41 C:1 11.72 -12.84 C:26 22.25 -10.06 C:20 18.53 -9.60 C:6 14.26 -15.82 C:22 19.93 -9.31 C:24 21.72 -7.69 C:9 14.26 -12.84 C:8 15.49 -13.58 C:25 22.66 -8.73 C:13 16.80 -11.42 C:10 12.95 -13.58 C:17 18.09 -10.97 C:14 16.80 -12.84 C:5 12.95 -15.07 29 1 -2 31 2 -2 32 3 -1 27 4 -2 30 5 -1 33 6 -1 34 7 -1 35 8 -1 9 25 2 10 26 2 36 11 -1 37 12 -1 13 14 1 13 15 1 14 25 1 15 38 1 16 17 1 16 31 1 17 34 1 18 19 1 18 36 1 19 37 1 20 28 1 20 32 1 21 29 1 21 30 1 22 26 1 22 29 1 28 23 -1 38 23 -1 24 30 1 24 33 1 25 35 1 26 33 1 27 29 1 27 36 1 28 38 1 30 33 1 31 32 1 31 35 1 32 37 1 34 36 1 34 37 1 35 38 1', '38 44 H 19.93 -10.30 H 14.26 -13.89 H 15.49 -12.49 C 17.59 -8.53 C 22.15 -6.36 C 24.02 -8.43 C 16.80 -9.98 C 12.95 -12.12 O 11.72 -11.46 O 23.17 -11.09 O 17.67 -12.29 O 16.80 -14.23 C 10.46 -15.07 C 10.46 -13.58 C 11.72 -15.82 C 14.26 -11.42 C 15.49 -10.69 C 18.92 -12.12 C 18.09 -13.25 C 15.49 -15.07 C 20.38 -7.99 O 20.89 -10.37 O 13.01 -16.47 O 23.08 -7.41 C 11.72 -12.84 C 22.25 -10.06 C 18.53 -9.60 C 14.26 -15.82 C 19.93 -9.31 C 21.72 -7.69 C 14.26 -12.84 C 15.49 -13.58 C 22.66 -8.73 C 16.80 -11.42 C 12.95 -13.58 C 18.09 -10.97 C 16.80 -12.84 C 12.95 -15.07 29 1 -2 31 2 -2 32 3 -1 27 4 -2 30 5 -1 33 6 -1 34 7 -1 35 8 -1 9 25 2 10 26 2 36 11 -1 37 12 -1 13 14 1 13 15 1 14 25 1 15 38 1 16 17 1 16 31 1 17 34 1 18 19 1 18 36 1 19 37 1 20 28 1 20 32 1 21 29 1 21 30 1 22 26 1 22 29 1 28 23 -1 38 23 -1 24 30 1 24 33 1 25 35 1 26 33 1 27 29 1 27 36 1 28 38 1 30 33 1 31 32 1 31 35 1 32 37 1 34 36 1 34 37 1 35 38 1', '38 44 H 19.93 -10.30 H 14.26 -13.89 H 15.49 -12.49 C:9 17.59 -8.53 C:18 22.15 -6.36 C:14 24.02 -8.43 C:15 16.80 -9.98 C:14 12.95 -12.12 O 11.72 -11.46 O 23.17 -11.09 O 17.67 -12.29 O 16.80 -14.23 C:31 10.46 -15.07 C:31 10.46 -13.58 C:36 11.72 -15.82 C:19 14.26 -11.42 C:21 15.49 -10.69 C:37 18.92 -12.12 C:30 18.09 -13.25 C:26 15.49 -15.07 C:32 20.38 -7.99 O 20.89 -10.37 O 13.01 -16.47 O 23.08 -7.41 C:212 11.72 -12.84 C:170 22.25 -10.06 C:42 18.53 -9.60 C:62 14.26 -15.82 C:75 19.93 -9.31 C:61 21.72 -7.69 C:39 14.26 -12.84 C:40 15.49 -13.58 C:63 22.66 -8.73 C:50 16.80 -11.42 C:52 12.95 -13.58 C:88 18.09 -10.97 C:87 16.80 -12.84 C:65 12.95 -15.07 29 1 -2 31 2 -2 32 3 -1 27 4 -2 30 5 -1 33 6 -1 34 7 -1 35 8 -1 9 25 2 10 26 2 36 11 -1 37 12 -1 13 14 1 13 15 1 14 25 1 15 38 1 16 17 1 16 31 1 17 34 1 18 19 1 18 36 1 19 37 1 20 28 1 20 32 1 21 29 1 21 30 1 22 26 1 22 29 1 28 23 -1 38 23 -1 24 30 1 24 33 1 25 35 1 26 33 1 27 29 1 27 36 1 28 38 1 30 33 1 31 32 1 31 35 1 32 37 1 34 36 1 34 37 1 35 38 1', 'C28H40O7', 488.319, 'C', 'ph88_3925_1b', 5045, '', '', '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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(20197, 'Somniferawithanolide', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2(O)[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH2:18]O)[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@@]3([H])CC[C@@]4([H])[C@]2(O)CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34CO)CC(C)=C(C)C(=O)O5', '[H][C@:77]5([C@:81]([CH3:21])(O)[C@@:49]3([H])[CH2:32][CH2:25][C@@:49]4([H])[C@:82]2(O)[CH2:30][CH:129]=[C:140]1[CH2:34][CH:149]=[CH:126][C:201](=O)[C@:49]1([CH3:19])[C@@:42]2([H])[CH2:21][CH2:40][C@:41]34[CH2:61]O)[CH2:32][C:149]([CH3:23])=[C:121]([CH3:14])[C:165](=O)O5', '38 42 H 19.93 -10.66 H 17.78 -12.31 H 14.23 -14.25 H 16.79 -14.25 C:28 22.17 -6.68 C:27 24.05 -8.77 C:21 18.22 -8.59 C:19 12.92 -12.47 O 11.67 -11.80 O 23.20 -11.44 O 15.60 -9.59 O 17.20 -9.33 O 15.48 -12.56 C:3 10.42 -15.44 C:2 10.42 -13.94 C:6 14.23 -16.19 C:18 16.79 -10.33 C:4 11.67 -16.19 C:7 15.48 -15.44 C:16 18.93 -12.47 C:11 14.23 -11.77 C:15 18.10 -13.61 C:12 15.48 -11.03 C:23 20.37 -8.32 O 20.91 -10.72 C:24 21.74 -8.02 C:25 22.68 -9.06 C:1 11.67 -13.19 C:26 22.26 -10.42 C:5 12.92 -15.44 C:22 19.93 -9.65 C:20 18.53 -9.94 C:17 18.10 -11.32 C:9 14.23 -13.19 C:14 16.79 -13.19 C:10 12.92 -13.94 C:8 15.48 -13.94 C:13 16.79 -11.77 31 1 -2 33 2 -2 34 3 -2 35 4 -2 5 26 1 6 27 1 32 7 -2 36 8 -1 9 28 2 10 29 2 11 17 1 32 12 -1 37 13 -1 14 15 2 14 18 1 15 28 1 16 19 1 16 30 2 38 17 -1 18 30 1 19 37 1 20 22 1 20 33 1 21 23 1 21 34 1 22 35 1 23 38 1 24 26 1 24 31 1 25 29 1 25 31 1 26 27 2 27 29 1 28 36 1 30 36 1 31 32 1 32 33 1 33 38 1 34 36 1 34 37 1 35 37 1 35 38 1', '38 42 H 19.93 -10.66 H 17.78 -12.31 H 14.23 -14.25 H 16.79 -14.25 C 22.17 -6.68 C 24.05 -8.77 C 18.22 -8.59 C 12.92 -12.47 O 11.67 -11.80 O 23.20 -11.44 O 15.60 -9.59 O 17.20 -9.33 O 15.48 -12.56 C 10.42 -15.44 C 10.42 -13.94 C 14.23 -16.19 C 16.79 -10.33 C 11.67 -16.19 C 15.48 -15.44 C 18.93 -12.47 C 14.23 -11.77 C 18.10 -13.61 C 15.48 -11.03 C 20.37 -8.32 O 20.91 -10.72 C 21.74 -8.02 C 22.68 -9.06 C 11.67 -13.19 C 22.26 -10.42 C 12.92 -15.44 C 19.93 -9.65 C 18.53 -9.94 C 18.10 -11.32 C 14.23 -13.19 C 16.79 -13.19 C 12.92 -13.94 C 15.48 -13.94 C 16.79 -11.77 31 1 -2 33 2 -2 34 3 -2 35 4 -2 5 26 1 6 27 1 32 7 -2 36 8 -1 9 28 2 10 29 2 11 17 1 32 12 -1 37 13 -1 14 15 2 14 18 1 15 28 1 16 19 1 16 30 2 38 17 -1 18 30 1 19 37 1 20 22 1 20 33 1 21 23 1 21 34 1 22 35 1 23 38 1 24 26 1 24 31 1 25 29 1 25 31 1 26 27 2 27 29 1 28 36 1 30 36 1 31 32 1 32 33 1 33 38 1 34 36 1 34 37 1 35 37 1 35 38 1', '38 42 H 19.93 -10.66 H 17.78 -12.31 H 14.23 -14.25 H 16.79 -14.25 C:23 22.17 -6.68 C:14 24.05 -8.77 C:21 18.22 -8.59 C:19 12.92 -12.47 O 11.67 -11.80 O 23.20 -11.44 O 15.60 -9.59 O 17.20 -9.33 O 15.48 -12.56 C:149 10.42 -15.44 C:126 10.42 -13.94 C:129 14.23 -16.19 C:61 16.79 -10.33 C:34 11.67 -16.19 C:30 15.48 -15.44 C:32 18.93 -12.47 C:21 14.23 -11.77 C:25 18.10 -13.61 C:40 15.48 -11.03 C:32 20.37 -8.32 O 20.91 -10.72 C:149 21.74 -8.02 C:121 22.68 -9.06 C:201 11.67 -13.19 C:165 22.26 -10.42 C:140 12.92 -15.44 C:77 19.93 -9.65 C:81 18.53 -9.94 C:49 18.10 -11.32 C:42 14.23 -13.19 C:49 16.79 -13.19 C:49 12.92 -13.94 C:82 15.48 -13.94 C:41 16.79 -11.77 31 1 -2 33 2 -2 34 3 -2 35 4 -2 5 26 1 6 27 1 32 7 -2 36 8 -1 9 28 2 10 29 2 11 17 1 32 12 -1 37 13 -1 14 15 2 14 18 1 15 28 1 16 19 1 16 30 2 38 17 -1 18 30 1 19 37 1 20 22 1 20 33 1 21 23 1 21 34 1 22 35 1 23 38 1 24 26 1 24 31 1 25 29 1 25 31 1 26 27 2 27 29 1 28 36 1 30 36 1 31 32 1 32 33 1 33 38 1 34 36 1 34 37 1 35 37 1 35 38 1', 'C28H38O6', 470.328, 'C', 'ph97_1163_4', 5053, '', '', '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
(20198, 'Somniwithanolide', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[C@@H:7](O)[CH2:6][C:5]1=[CH:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH2:18]O)[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@@]3([H])CC[C@@]4([H])[C@]2([H])[C@@H](O)CC1=CC=CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34CO)CC(C)=C(CO)C(=O)O5', '[H][C@:75]5([C@:79]([CH3:20])(O)[C@@:50]3([H])[CH2:29][CH2:25][C@@:56]4([H])[C@:45]2([H])[C@@H:72](O)[CH2:20][C:160]1=[CH:128][CH:141]=[CH:120][C:202](=O)[C@:55]1([CH3:20])[C@@:52]2([H])[CH2:22][CH2:37][C@:44]34[CH2:62]O)[CH2:34][C:151]([CH3:19])=[C:121]([CH2:57]O)[C:166](=O)O5', '40 44 H 19.46 -10.66 H 17.29 -12.31 H 13.74 -14.26 H 16.29 -14.26 H 14.99 -12.84 C:28 21.72 -6.67 C:21 17.75 -8.58 C:19 12.41 -12.47 O 11.14 -11.80 O 22.76 -11.44 O 24.55 -9.81 O 15.10 -9.59 O 16.19 -16.18 O 16.71 -9.33 C:3 9.91 -15.46 C:2 9.91 -13.96 C:4 11.17 -16.22 C:27 23.61 -8.77 C:18 16.29 -10.33 C:16 18.46 -12.47 C:15 17.62 -13.62 C:11 13.74 -11.77 C:12 14.99 -11.04 C:6 13.74 -16.22 C:23 19.91 -8.31 O 20.45 -10.73 C:24 21.28 -8.01 C:1 11.17 -13.20 C:26 21.82 -10.42 C:5 12.41 -15.46 C:25 22.24 -9.06 C:7 14.99 -15.46 C:22 19.46 -9.64 C:20 18.06 -9.94 C:17 17.62 -11.33 C:9 13.74 -13.20 C:14 16.29 -13.20 C:10 12.41 -13.96 C:8 14.99 -13.96 C:13 16.29 -11.77 33 1 -2 35 2 -2 36 3 -2 37 4 -2 39 5 -1 6 27 1 34 7 -2 38 8 -1 9 28 2 10 29 2 11 18 1 12 19 1 32 13 -1 34 14 -1 15 16 2 15 17 1 16 28 1 17 30 2 18 31 1 40 19 -1 20 21 1 20 35 1 21 37 1 22 23 1 22 36 1 23 40 1 24 30 1 24 32 1 25 27 1 25 33 1 26 29 1 26 33 1 27 31 2 28 38 1 29 31 1 30 38 1 32 39 1 33 34 1 34 35 1 35 40 1 36 38 1 36 39 1 37 39 1 37 40 1', '40 44 H 19.46 -10.66 H 17.29 -12.31 H 13.74 -14.26 H 16.29 -14.26 H 14.99 -12.84 C 21.72 -6.67 C 17.75 -8.58 C 12.41 -12.47 O 11.14 -11.80 O 22.76 -11.44 O 24.55 -9.81 O 15.10 -9.59 O 16.19 -16.18 O 16.71 -9.33 C 9.91 -15.46 C 9.91 -13.96 C 11.17 -16.22 C 23.61 -8.77 C 16.29 -10.33 C 18.46 -12.47 C 17.62 -13.62 C 13.74 -11.77 C 14.99 -11.04 C 13.74 -16.22 C 19.91 -8.31 O 20.45 -10.73 C 21.28 -8.01 C 11.17 -13.20 C 21.82 -10.42 C 12.41 -15.46 C 22.24 -9.06 C 14.99 -15.46 C 19.46 -9.64 C 18.06 -9.94 C 17.62 -11.33 C 13.74 -13.20 C 16.29 -13.20 C 12.41 -13.96 C 14.99 -13.96 C 16.29 -11.77 33 1 -2 35 2 -2 36 3 -2 37 4 -2 39 5 -1 6 27 1 34 7 -2 38 8 -1 9 28 2 10 29 2 11 18 1 12 19 1 32 13 -1 34 14 -1 15 16 2 15 17 1 16 28 1 17 30 2 18 31 1 40 19 -1 20 21 1 20 35 1 21 37 1 22 23 1 22 36 1 23 40 1 24 30 1 24 32 1 25 27 1 25 33 1 26 29 1 26 33 1 27 31 2 28 38 1 29 31 1 30 38 1 32 39 1 33 34 1 34 35 1 35 40 1 36 38 1 36 39 1 37 39 1 37 40 1', '40 44 H 19.46 -10.66 H 17.29 -12.31 H 13.74 -14.26 H 16.29 -14.26 H 14.99 -12.84 C:19 21.72 -6.67 C:20 17.75 -8.58 C:20 12.41 -12.47 O 11.14 -11.80 O 22.76 -11.44 O 24.55 -9.81 O 15.10 -9.59 O 16.19 -16.18 O 16.71 -9.33 C:141 9.91 -15.46 C:120 9.91 -13.96 C:128 11.17 -16.22 C:57 23.61 -8.77 C:62 16.29 -10.33 C:29 18.46 -12.47 C:25 17.62 -13.62 C:22 13.74 -11.77 C:37 14.99 -11.04 C:20 13.74 -16.22 C:34 19.91 -8.31 O 20.45 -10.73 C:151 21.28 -8.01 C:202 11.17 -13.20 C:166 21.82 -10.42 C:160 12.41 -15.46 C:121 22.24 -9.06 C:72 14.99 -15.46 C:75 19.46 -9.64 C:79 18.06 -9.94 C:50 17.62 -11.33 C:52 13.74 -13.20 C:56 16.29 -13.20 C:55 12.41 -13.96 C:45 14.99 -13.96 C:44 16.29 -11.77 33 1 -2 35 2 -2 36 3 -2 37 4 -2 39 5 -1 6 27 1 34 7 -2 38 8 -1 9 28 2 10 29 2 11 18 1 12 19 1 32 13 -1 34 14 -1 15 16 2 15 17 1 16 28 1 17 30 2 18 31 1 40 19 -1 20 21 1 20 35 1 21 37 1 22 23 1 22 36 1 23 40 1 24 30 1 24 32 1 25 27 1 25 33 1 26 29 1 26 33 1 27 31 2 28 38 1 29 31 1 30 38 1 32 39 1 33 34 1 34 35 1 35 40 1 36 38 1 36 39 1 37 39 1 37 40 1', 'C28H38O7', 486.335, 'C', 'ph97_1163_5', 5053, '', '', '1', 34, NULL, NULL),
(20199, '', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]([CH3:21])(O)[C@:17]4(O)[CH2:16][CH2:15][C@@:14]5(O)[C@:8]3([H])[CH2:7][C@H:6]1O[C@:5]12[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])[CH2:23][C:24]([CH2:28]O)=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@](C)(O)[C@]4(O)CC[C@@]5(O)[C@]3([H])C[C@H]1O[C@]12CC=CC(=O)[C@]2(C)[C@@]3([H])CC[C@]45C)CC(CO)=C(C)C(=O)O6', '[H][C@:81]6([C@:79]([CH3:20])(O)[C@:88]4(O)[CH2:38][CH2:33][C@@:82]5(O)[C@:34]3([H])[CH2:26][C@H:64]1O[C@:62]12[CH2:33][CH:144]=[CH:130][C:203](=O)[C@:49]2([CH3:15])[C@@:37]3([H])[CH2:23][CH2:30][C@:55]45[CH3:21])[CH2:29][C:152]([CH2:62]O)=[C:122]([CH3:12])[C:166](=O)O6', '39 44 H 19.88 -10.47 H 14.25 -14.03 H 15.48 -12.63 C:27 23.98 -8.61 C:21 18.20 -8.42 C:18 16.78 -10.15 C:19 12.93 -12.26 O 11.72 -11.61 O 23.15 -11.25 O 23.48 -6.25 O 17.18 -9.16 O 17.65 -12.46 O 16.78 -14.37 C:3 10.47 -15.23 C:2 10.47 -13.73 C:28 22.11 -6.54 C:4 11.72 -15.97 C:11 14.25 -11.58 C:12 15.48 -10.85 C:16 18.90 -12.26 C:15 18.08 -13.41 C:23 20.32 -8.15 C:7 15.48 -15.23 O 20.86 -10.54 O 12.99 -16.63 C:25 22.63 -8.89 C:1 11.72 -12.99 C:26 22.21 -10.24 C:24 21.68 -7.86 C:6 14.25 -15.97 C:22 19.88 -9.47 C:20 18.50 -9.77 C:9 14.25 -12.99 C:8 15.48 -13.73 C:13 16.78 -11.58 C:10 12.93 -13.73 C:17 18.08 -11.14 C:14 16.78 -12.99 C:5 12.93 -15.23 31 1 -2 33 2 -2 34 3 -1 4 26 1 32 5 -2 35 6 -1 36 7 -1 8 27 2 9 28 2 10 16 1 32 11 -1 37 12 -1 38 13 -2 14 15 2 14 17 1 15 27 1 16 29 1 17 39 1 18 19 1 18 33 1 19 35 1 20 21 1 20 37 1 21 38 1 22 29 1 22 31 1 23 30 1 23 34 1 24 28 1 24 31 1 30 25 -1 39 25 -1 26 28 1 26 29 2 27 36 1 30 39 1 31 32 1 32 37 1 33 34 1 33 36 1 34 38 1 35 37 1 35 38 1 36 39 1', '39 44 H 19.88 -10.47 H 14.25 -14.03 H 15.48 -12.63 C 23.98 -8.61 C 18.20 -8.42 C 16.78 -10.15 C 12.93 -12.26 O 11.72 -11.61 O 23.15 -11.25 O 23.48 -6.25 O 17.18 -9.16 O 17.65 -12.46 O 16.78 -14.37 C 10.47 -15.23 C 10.47 -13.73 C 22.11 -6.54 C 11.72 -15.97 C 14.25 -11.58 C 15.48 -10.85 C 18.90 -12.26 C 18.08 -13.41 C 20.32 -8.15 C 15.48 -15.23 O 20.86 -10.54 O 12.99 -16.63 C 22.63 -8.89 C 11.72 -12.99 C 22.21 -10.24 C 21.68 -7.86 C 14.25 -15.97 C 19.88 -9.47 C 18.50 -9.77 C 14.25 -12.99 C 15.48 -13.73 C 16.78 -11.58 C 12.93 -13.73 C 18.08 -11.14 C 16.78 -12.99 C 12.93 -15.23 31 1 -2 33 2 -2 34 3 -1 4 26 1 32 5 -2 35 6 -1 36 7 -1 8 27 2 9 28 2 10 16 1 32 11 -1 37 12 -1 38 13 -2 14 15 2 14 17 1 15 27 1 16 29 1 17 39 1 18 19 1 18 33 1 19 35 1 20 21 1 20 37 1 21 38 1 22 29 1 22 31 1 23 30 1 23 34 1 24 28 1 24 31 1 30 25 -1 39 25 -1 26 28 1 26 29 2 27 36 1 30 39 1 31 32 1 32 37 1 33 34 1 33 36 1 34 38 1 35 37 1 35 38 1 36 39 1', '39 44 H 19.88 -10.47 H 14.25 -14.03 H 15.48 -12.63 C:12 23.98 -8.61 C:20 18.20 -8.42 C:21 16.78 -10.15 C:15 12.93 -12.26 O 11.72 -11.61 O 23.15 -11.25 O 23.48 -6.25 O 17.18 -9.16 O 17.65 -12.46 O 16.78 -14.37 C:144 10.47 -15.23 C:130 10.47 -13.73 C:62 22.11 -6.54 C:33 11.72 -15.97 C:23 14.25 -11.58 C:30 15.48 -10.85 C:38 18.90 -12.26 C:33 18.08 -13.41 C:29 20.32 -8.15 C:26 15.48 -15.23 O 20.86 -10.54 O 12.99 -16.63 C:122 22.63 -8.89 C:203 11.72 -12.99 C:166 22.21 -10.24 C:152 21.68 -7.86 C:64 14.25 -15.97 C:81 19.88 -9.47 C:79 18.50 -9.77 C:37 14.25 -12.99 C:34 15.48 -13.73 C:55 16.78 -11.58 C:49 12.93 -13.73 C:88 18.08 -11.14 C:82 16.78 -12.99 C:62 12.93 -15.23 31 1 -2 33 2 -2 34 3 -1 4 26 1 32 5 -2 35 6 -1 36 7 -1 8 27 2 9 28 2 10 16 1 32 11 -1 37 12 -1 38 13 -2 14 15 2 14 17 1 15 27 1 16 29 1 17 39 1 18 19 1 18 33 1 19 35 1 20 21 1 20 37 1 21 38 1 22 29 1 22 31 1 23 30 1 23 34 1 24 28 1 24 31 1 30 25 -1 39 25 -1 26 28 1 26 29 2 27 36 1 30 39 1 31 32 1 32 37 1 33 34 1 33 36 1 34 38 1 35 37 1 35 38 1 36 39 1', 'C28H38O8', 502.319, 'C', 'ph97_509_2', 5054, '', '', '1', 34, NULL, NULL),
(20200, 'Withafastuosin F', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH2:21]O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@H:12](O)[C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O5', '[H][C@]5([C@@H](CO)[C@@]3([H])CC[C@@]4([H])[C@]2([H])C[C@@H](O)[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@@H](O)[C@]34C)CC(C)=C(CO)C(=O)O5', '[H][C@:9999]5([C@@H:39]([CH2:56]O)[C@@:47]3([H])[CH2:29][CH2:24][C@@:54]4([H])[C@:29]2([H])[CH2:32][C@@H:74](O)[C@@:78]1(O)[CH2:35][CH:142]=[CH:128][C:206](=O)[C@:52]1([CH3:15])[C@@:47]2([H])[CH2:33][C@@H:78](O)[C@:48]34[CH3:8])[CH2:29][C:156]([CH3:20])=[C:125]([CH2:58]O)[C:167](=O)O5', '41 45 H 19.48 -9.92 H 17.30 -11.59 H 16.31 -13.54 H 15.00 -12.12 H 13.75 -13.54 C:28 21.75 -5.94 C:19 12.43 -11.75 C:18 16.31 -9.59 O 11.18 -11.08 O 22.80 -10.71 O 24.58 -9.08 O 17.56 -6.80 O 15.03 -8.90 O 13.80 -16.89 O 12.43 -16.13 C:3 9.92 -14.74 C:2 9.92 -13.23 C:27 23.65 -8.04 C:21 17.11 -8.13 C:4 11.18 -15.49 C:16 18.46 -11.75 C:15 17.62 -12.90 C:23 19.94 -7.58 C:11 13.75 -11.05 C:7 15.00 -14.74 O 20.48 -9.99 C:24 21.31 -7.28 C:1 11.18 -12.48 C:26 21.85 -9.68 C:25 22.27 -8.33 C:12 15.00 -10.30 C:6 13.75 -15.49 C:20 18.06 -9.20 C:22 19.48 -8.90 C:17 17.62 -10.59 C:14 16.31 -12.48 C:8 15.00 -13.23 C:9 13.75 -12.48 C:10 12.43 -13.23 C:13 16.31 -11.05 C:5 12.43 -14.74 34 1 -2 35 2 -2 36 3 -2 37 4 -1 38 5 -2 6 27 1 39 7 -1 40 8 -1 9 28 2 10 29 2 11 18 1 12 19 1 31 13 -1 32 14 -1 41 15 -2 16 17 2 16 20 1 17 28 1 18 30 1 33 19 -2 20 41 1 21 22 1 21 35 1 22 36 1 23 27 1 23 34 1 24 31 1 24 38 1 25 32 1 25 37 1 26 29 1 26 34 1 27 30 2 28 39 1 29 30 1 31 40 1 32 41 1 33 34 1 33 35 1 35 40 1 36 37 1 36 40 1 37 38 1 38 39 1 39 41 1', '41 45 H 19.48 -9.92 H 17.30 -11.59 H 16.31 -13.54 H 15.00 -12.12 H 13.75 -13.54 C 21.75 -5.94 C 12.43 -11.75 C 16.31 -9.59 O 11.18 -11.08 O 22.80 -10.71 O 24.58 -9.08 O 17.56 -6.80 O 15.03 -8.90 O 13.80 -16.89 O 12.43 -16.13 C 9.92 -14.74 C 9.92 -13.23 C 23.65 -8.04 C 17.11 -8.13 C 11.18 -15.49 C 18.46 -11.75 C 17.62 -12.90 C 19.94 -7.58 C 13.75 -11.05 C 15.00 -14.74 O 20.48 -9.99 C 21.31 -7.28 C 11.18 -12.48 C 21.85 -9.68 C 22.27 -8.33 C 15.00 -10.30 C 13.75 -15.49 C 18.06 -9.20 C 19.48 -8.90 C 17.62 -10.59 C 16.31 -12.48 C 15.00 -13.23 C 13.75 -12.48 C 12.43 -13.23 C 16.31 -11.05 C 12.43 -14.74 34 1 -2 35 2 -2 36 3 -2 37 4 -1 38 5 -2 6 27 1 39 7 -1 40 8 -1 9 28 2 10 29 2 11 18 1 12 19 1 31 13 -1 32 14 -1 41 15 -2 16 17 2 16 20 1 17 28 1 18 30 1 33 19 -2 20 41 1 21 22 1 21 35 1 22 36 1 23 27 1 23 34 1 24 31 1 24 38 1 25 32 1 25 37 1 26 29 1 26 34 1 27 30 2 28 39 1 29 30 1 31 40 1 32 41 1 33 34 1 33 35 1 35 40 1 36 37 1 36 40 1 37 38 1 38 39 1 39 41 1', '41 45 H 19.48 -9.92 H 17.30 -11.59 H 16.31 -13.54 H 15.00 -12.12 H 13.75 -13.54 C:20 21.75 -5.94 C:15 12.43 -11.75 C:8 16.31 -9.59 O 11.18 -11.08 O 22.80 -10.71 O 24.58 -9.08 O 17.56 -6.80 O 15.03 -8.90 O 13.80 -16.89 O 12.43 -16.13 C:142 9.92 -14.74 C:128 9.92 -13.23 C:58 23.65 -8.04 C:56 17.11 -8.13 C:35 11.18 -15.49 C:29 18.46 -11.75 C:24 17.62 -12.90 C:29 19.94 -7.58 C:33 13.75 -11.05 C:32 15.00 -14.74 O 20.48 -9.99 C:156 21.31 -7.28 C:206 11.18 -12.48 C:167 21.85 -9.68 C:125 22.27 -8.33 C:78 15.00 -10.30 C:74 13.75 -15.49 C:39 18.06 -9.20 C 19.48 -8.90 C:47 17.62 -10.59 C:54 16.31 -12.48 C:29 15.00 -13.23 C:47 13.75 -12.48 C:52 12.43 -13.23 C:48 16.31 -11.05 C:78 12.43 -14.74 34 1 -2 35 2 -2 36 3 -2 37 4 -1 38 5 -2 6 27 1 39 7 -1 40 8 -1 9 28 2 10 29 2 11 18 1 12 19 1 31 13 -1 32 14 -1 41 15 -2 16 17 2 16 20 1 17 28 1 18 30 1 33 19 -2 20 41 1 21 22 1 21 35 1 22 36 1 23 27 1 23 34 1 24 31 1 24 38 1 25 32 1 25 37 1 26 29 1 26 34 1 27 30 2 28 39 1 29 30 1 31 40 1 32 41 1 33 34 1 33 35 1 35 40 1 36 37 1 36 40 1 37 38 1 38 39 1 39 41 1', 'C28H40O8', 504.335, 'C', 'ph98_1427_1', 5055, '', '', '1', 34, NULL, NULL),
(20201, 'Withqfastuosin F tetraacetate', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH2:21]O[C:21001]([CH3:21002])=O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][C@@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]1(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@H:12](O[C:12001]([CH3:12002])=O)[C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O[C:27001]([CH3:27002])=O)[C:26](=O)O5', '[H][C@]5([C@@H](COC(C)=O)[C@@]3([H])CC[C@@]4([H])[C@]2([H])C[C@@H](OC(C)=O)[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@@H](OC(C)=O)[C@]34C)CC(C)=C(COC(C)=O)C(=O)O5', '[H][C@:77]5([C@@H:39]([CH2:58]O[C:171]([CH3:21])=O)[C@@:47]3([H])[CH2:26][CH2:23][C@@:53]4([H])[C@:29]2([H])[CH2:33][C@@H:75](O[C:171]([CH3:22])=O)[C@@:76]1(O)[CH2:35][CH:140]=[CH:129][C:203](=O)[C@:52]1([CH3:15])[C@@:41]2([H])[CH2:30][C@@H:80](O[C:170]([CH3:21])=O)[C@:48]34[CH3:9])[CH2:30][C:157]([CH3:21])=[C:122]([CH2:63]O[C:170]([CH3:21])=O)[C:165](=O)O5', '53 57 H 18.36 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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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