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
(597, 'Amphiacrolide M', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:10]24[CH2:1][C@H:2](O)[C@:3]1([H])O[C@@:4]13[CH2:19]O[C@H:18](O)[C@@:5]23[CH2:6][CH2:7][C@H:8]([CH3:17])[C@@:9]4([CH3:20])[CH2:11][CH2:12][C:13]5=[CH:14][C:15](=O)O[CH2:16]5', '[H][C@@]24C[C@H](O)[C@]1([H])O[C@@]13CO[C@H](O)[C@@]23CC[C@H](C)[C@@]4(C)CCC5=CC(=O)OC5', '[H][C@@:37]24[CH2:28][C@H:70](O)[C@:63]1([H])O[C@@:72]13[CH2:66]O[C@H:102](O)[C@@:45]23[CH2:20][CH2:26][C@H:36]([CH3:17])[C@@:38]4([CH3:22])[CH2:39][CH2:24][C:173]5=[CH:115][C:175](=O)O[CH2:74]5', '28 32 H 15.27 -11.99 H 11.94 -14.88 C:17 19.01 -12.28 C:20 17.62 -11.35 O 19.62 -5.52 O 11.55 -12.29 O 17.42 -16.05 C:14 19.01 -7.98 C:12 17.82 -10.13 C:7 17.82 -14.49 C:16 16.74 -7.79 C:11 16.50 -10.85 C:6 16.57 -15.20 C:19 14.04 -16.58 C:1 14.04 -12.28 O 17.28 -6.48 O 15.41 -16.75 O 12.77 -15.91 C:15 18.70 -6.60 C:13 17.82 -8.70 C:8 17.82 -13.01 C:2 12.76 -13.01 C:18 16.03 -15.76 C:10 15.27 -13.01 C:3 12.76 -14.49 C:9 16.50 -12.28 C:4 14.04 -15.21 C:5 15.27 -14.49 24 1 -2 25 2 -2 21 3 -1 26 4 -1 5 19 2 22 6 -1 23 7 -1 8 19 1 8 20 2 9 12 1 9 20 1 10 13 1 10 21 1 11 16 1 11 20 1 12 26 1 13 28 1 14 17 1 27 14 -2 15 22 1 15 24 1 16 19 1 17 23 1 18 25 1 18 27 1 21 26 1 22 25 1 28 23 -2 24 26 1 24 28 1 25 27 1 27 28 1', '28 32 H 15.27 -11.99 H 11.94 -14.88 C 19.01 -12.28 C 17.62 -11.35 O 19.62 -5.52 O 11.55 -12.29 O 17.42 -16.05 C 19.01 -7.98 C 17.82 -10.13 C 17.82 -14.49 C 16.74 -7.79 C 16.50 -10.85 C 16.57 -15.20 C 14.04 -16.58 C 14.04 -12.28 O 17.28 -6.48 O 15.41 -16.75 O 12.77 -15.91 C 18.70 -6.60 C 17.82 -8.70 C 17.82 -13.01 C 12.76 -13.01 C 16.03 -15.76 C 15.27 -13.01 C 12.76 -14.49 C 16.50 -12.28 C 14.04 -15.21 C 15.27 -14.49 24 1 -2 25 2 -2 21 3 -1 26 4 -1 5 19 2 22 6 -1 23 7 -1 8 19 1 8 20 2 9 12 1 9 20 1 10 13 1 10 21 1 11 16 1 11 20 1 12 26 1 13 28 1 14 17 1 27 14 -2 15 22 1 15 24 1 16 19 1 17 23 1 18 25 1 18 27 1 21 26 1 22 25 1 28 23 -2 24 26 1 24 28 1 25 27 1 27 28 1', '28 32 H 15.27 -11.99 H 11.94 -14.88 C:17 19.01 -12.28 C:22 17.62 -11.35 O 19.62 -5.52 O 11.55 -12.29 O 17.42 -16.05 C:115 19.01 -7.98 C:24 17.82 -10.13 C:26 17.82 -14.49 C:74 16.74 -7.79 C:39 16.50 -10.85 C:20 16.57 -15.20 C:66 14.04 -16.58 C:28 14.04 -12.28 O 17.28 -6.48 O 15.41 -16.75 O 12.77 -15.91 C:175 18.70 -6.60 C:173 17.82 -8.70 C:36 17.82 -13.01 C:70 12.76 -13.01 C:102 16.03 -15.76 C:37 15.27 -13.01 C:63 12.76 -14.49 C:38 16.50 -12.28 C:72 14.04 -15.21 C:45 15.27 -14.49 24 1 -2 25 2 -2 21 3 -1 26 4 -1 5 19 2 22 6 -1 23 7 -1 8 19 1 8 20 2 9 12 1 9 20 1 10 13 1 10 21 1 11 16 1 11 20 1 12 26 1 13 28 1 14 17 1 27 14 -2 15 22 1 15 24 1 16 19 1 17 23 1 18 25 1 18 27 1 21 26 1 22 25 1 28 23 -2 24 26 1 24 28 1 25 27 1 27 28 1', 'C20H28O6', 364.226, 'C', 'np96_463_4', 836, '', 'ent-Clerodanes', '1', 1, NULL, NULL),
(598, 'Amphiacrolide N', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:10]13[CH2:1][CH2:2][C@@H:3](O)[C@@:4]2(O)[CH2:19]O[CH:18](O)[C@@:5]12[CH2:6][CH2:7][C@H:8]([CH3:17])[C@@:9]3([CH3:20])[CH2:11][CH2:12][C:13]4=[CH:14][C:15](=O)O[CH2:16]4', '[H][C@@]13CC[C@@H](O)[C@@]2(O)COC(O)[C@@]12CC[C@H](C)[C@@]3(C)CCC4=CC(=O)OC4', '[H][C@@:40]13[CH2:25][CH2:31][C@@H:73](O)[C@@:85]2(O)[CH2:75]O[CH:104](O)[C@@:55]12[CH2:17][CH2:26][C@H:37]([CH3:18])[C@@:39]3([CH3:24])[CH2:41][CH2:24][C:172]4=[CH:115][C:175](=O)O[CH2:74]4', '27 30 H 15.29 -11.98 C:17 18.99 -12.28 C:20 17.61 -11.35 O 19.59 -5.57 O 11.60 -15.17 O 17.31 -16.30 O 12.86 -15.87 C:14 18.99 -8.00 C:12 17.81 -10.13 C:7 17.81 -14.46 C:2 12.81 -13.00 C:16 16.74 -7.81 C:11 16.51 -10.85 C:1 14.07 -12.28 C:6 16.57 -15.16 C:19 14.07 -16.53 O 17.28 -6.52 O 15.43 -16.70 C:15 18.68 -6.63 C:13 17.81 -8.71 C:8 17.81 -13.00 C:3 12.81 -14.46 C:18 16.04 -15.72 C:10 15.29 -13.00 C:9 16.51 -12.28 C:4 14.07 -15.17 C:5 15.29 -14.46 24 1 -2 21 2 -1 25 3 -1 4 19 2 22 5 -2 6 23 1 26 7 -1 8 19 1 8 20 2 9 13 1 9 20 1 10 15 1 10 21 1 11 14 1 11 22 1 12 17 1 12 20 1 13 25 1 14 24 1 15 27 1 16 18 1 16 26 1 17 19 1 18 23 1 21 25 1 22 26 1 27 23 -2 24 25 1 24 27 1 26 27 1', '27 30 H 15.29 -11.98 C 18.99 -12.28 C 17.61 -11.35 O 19.59 -5.57 O 11.60 -15.17 O 17.31 -16.30 O 12.86 -15.87 C 18.99 -8.00 C 17.81 -10.13 C 17.81 -14.46 C 12.81 -13.00 C 16.74 -7.81 C 16.51 -10.85 C 14.07 -12.28 C 16.57 -15.16 C 14.07 -16.53 O 17.28 -6.52 O 15.43 -16.70 C 18.68 -6.63 C 17.81 -8.71 C 17.81 -13.00 C 12.81 -14.46 C 16.04 -15.72 C 15.29 -13.00 C 16.51 -12.28 C 14.07 -15.17 C 15.29 -14.46 24 1 -2 21 2 -1 25 3 -1 4 19 2 22 5 -2 6 23 1 26 7 -1 8 19 1 8 20 2 9 13 1 9 20 1 10 15 1 10 21 1 11 14 1 11 22 1 12 17 1 12 20 1 13 25 1 14 24 1 15 27 1 16 18 1 16 26 1 17 19 1 18 23 1 21 25 1 22 26 1 27 23 -2 24 25 1 24 27 1 26 27 1', '27 30 H 15.29 -11.98 C:18 18.99 -12.28 C:24 17.61 -11.35 O 19.59 -5.57 O 11.60 -15.17 O 17.31 -16.30 O 12.86 -15.87 C:115 18.99 -8.00 C:24 17.81 -10.13 C:26 17.81 -14.46 C:31 12.81 -13.00 C:74 16.74 -7.81 C:41 16.51 -10.85 C:25 14.07 -12.28 C:17 16.57 -15.16 C:75 14.07 -16.53 O 17.28 -6.52 O 15.43 -16.70 C:175 18.68 -6.63 C:172 17.81 -8.71 C:37 17.81 -13.00 C:73 12.81 -14.46 C:104 16.04 -15.72 C:40 15.29 -13.00 C:39 16.51 -12.28 C:85 14.07 -15.17 C:55 15.29 -14.46 24 1 -2 21 2 -1 25 3 -1 4 19 2 22 5 -2 6 23 1 26 7 -1 8 19 1 8 20 2 9 13 1 9 20 1 10 15 1 10 21 1 11 14 1 11 22 1 12 17 1 12 20 1 13 25 1 14 24 1 15 27 1 16 18 1 16 26 1 17 19 1 18 23 1 21 25 1 22 26 1 27 23 -2 24 25 1 24 27 1 26 27 1', 'C20H30O6', 366.218, 'C', 'np96_463_5', 836, '', 'ent-Clerodanes', '1', 1, NULL, NULL),
(599, '2-Ketoamphiacrolide B', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:10]23[CH2:1][C:2](=O)[CH:3]=[C:4]1[C:19](=O)O[CH2:18][C@:5]12[CH2:6][CH2:7][C@H:8]([CH3:17])[C@@:9]3([CH3:20])[CH2:11][CH2:12][C:13]4=[CH:14][C:15](=O)O[CH2:16]4', '[H][C@@]23CC(=O)C=C1C(=O)OC[C@]12CC[C@H](C)[C@@]3(C)CCC4=CC(=O)OC4', '[H][C@@:46]23[CH2:38][C:198](=O)[CH:128]=[C:154]1[C:169](=O)O[CH2:76][C@:44]12[CH2:25][CH2:25][C@H:35]([CH3:18])[C@@:38]3([CH3:22])[CH2:39][CH2:24][C:170]4=[CH:115][C:174](=O)O[CH2:73]4', '26 29 H 15.29 -11.59 C:17 18.99 -11.89 C:20 17.61 -10.96 O 11.60 -11.90 O 19.59 -5.18 O 13.01 -17.06 C:14 18.99 -7.61 C:3 12.81 -14.07 C:12 17.81 -9.74 C:7 17.81 -14.07 C:16 16.74 -7.42 C:11 16.51 -10.46 C:6 16.57 -14.77 C:18 16.04 -15.33 C:1 14.07 -11.89 O 17.28 -6.13 O 15.43 -16.31 C:2 12.81 -12.61 C:15 18.68 -6.24 C:13 17.81 -8.32 C:19 14.07 -16.14 C:4 14.07 -14.78 C:8 17.81 -12.61 C:10 15.29 -12.61 C:9 16.51 -11.89 C:5 15.29 -14.07 24 1 -2 23 2 -1 25 3 -1 4 18 2 5 19 2 6 21 2 7 19 1 7 20 2 8 18 1 8 22 2 9 12 1 9 20 1 10 13 1 10 23 1 11 16 1 11 20 1 12 25 1 13 26 1 14 17 1 26 14 -2 15 18 1 15 24 1 16 19 1 17 21 1 21 22 1 22 26 1 23 25 1 24 25 1 24 26 1', '26 29 H 15.29 -11.59 C 18.99 -11.89 C 17.61 -10.96 O 11.60 -11.90 O 19.59 -5.18 O 13.01 -17.06 C 18.99 -7.61 C 12.81 -14.07 C 17.81 -9.74 C 17.81 -14.07 C 16.74 -7.42 C 16.51 -10.46 C 16.57 -14.77 C 16.04 -15.33 C 14.07 -11.89 O 17.28 -6.13 O 15.43 -16.31 C 12.81 -12.61 C 18.68 -6.24 C 17.81 -8.32 C 14.07 -16.14 C 14.07 -14.78 C 17.81 -12.61 C 15.29 -12.61 C 16.51 -11.89 C 15.29 -14.07 24 1 -2 23 2 -1 25 3 -1 4 18 2 5 19 2 6 21 2 7 19 1 7 20 2 8 18 1 8 22 2 9 12 1 9 20 1 10 13 1 10 23 1 11 16 1 11 20 1 12 25 1 13 26 1 14 17 1 26 14 -2 15 18 1 15 24 1 16 19 1 17 21 1 21 22 1 22 26 1 23 25 1 24 25 1 24 26 1', '26 29 H 15.29 -11.59 C:18 18.99 -11.89 C:22 17.61 -10.96 O 11.60 -11.90 O 19.59 -5.18 O 13.01 -17.06 C:115 18.99 -7.61 C:128 12.81 -14.07 C:24 17.81 -9.74 C:25 17.81 -14.07 C:73 16.74 -7.42 C:39 16.51 -10.46 C:25 16.57 -14.77 C:76 16.04 -15.33 C:38 14.07 -11.89 O 17.28 -6.13 O 15.43 -16.31 C:198 12.81 -12.61 C:174 18.68 -6.24 C:170 17.81 -8.32 C:169 14.07 -16.14 C:154 14.07 -14.78 C:35 17.81 -12.61 C:46 15.29 -12.61 C:38 16.51 -11.89 C:44 15.29 -14.07 24 1 -2 23 2 -1 25 3 -1 4 18 2 5 19 2 6 21 2 7 19 1 7 20 2 8 18 1 8 22 2 9 12 1 9 20 1 10 13 1 10 23 1 11 16 1 11 20 1 12 25 1 13 26 1 14 17 1 26 14 -2 15 18 1 15 24 1 16 19 1 17 21 1 21 22 1 22 26 1 23 25 1 24 25 1 24 26 1', 'C20H24O5', 344.219, 'C', 'np96_463_10', 836, '', 'ent-Clerodanes', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(623, 'Scupolin E', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]23[CH2:1][CH2:2][CH2:3][C@:4]1([CH2:18]O1)[C@:5]2([CH2:19]O)[C@@H:6](O[C:6001](=O)[CH:6002]([CH3:6201])[CH2:6003][CH3:6004])[C@H:7](O)[C@:8]([CH3:17])(O)[C@:9]3([CH3:20])[CH:11]([CH2:12][C:13]4=[CH:14][C:15](=O)O[CH2:16]4)O[C:11001]([CH3:11002])=O', '[H][C@]23CCC[C@]1(CO1)[C@]2(CO)[C@@H](OC(=O)C(C)CC)[C@H](O)[C@](C)(O)[C@]3(C)C(CC4=CC(=O)OC4)OC(C)=O', '[H][C@:43]23[CH2:23][CH2:25][CH2:32][C@:65]1([CH2:48]O1)[C@:47]2([CH2:63]O)[C@@H:74](O[C:177](=O)[CH:42]([CH3:17])[CH2:26][CH3:12])[C@H:74](O)[C@:79]([CH3:22])(O)[C@:46]3([CH3:16])[CH:75]([CH2:33][C:168]4=[CH:117][C:174](=O)O[CH2:73]4)O[C:171]([CH3:21])=O', '38 41 H 14.80 -10.02 C:6004 18.35 -18.83 C:11002 13.55 -6.10 C:6201 15.96 -17.37 C:17 18.49 -10.32 C:20 17.09 -9.39 O 12.37 -8.22 O 18.78 -3.47 O 18.44 -14.62 O 15.35 -15.18 O 18.48 -13.15 O 18.48 -11.74 C:14 18.41 -5.95 C:6003 18.38 -17.43 C:2 12.35 -11.04 C:19 14.83 -13.88 C:16 16.14 -5.95 C:1 13.57 -10.32 C:3 12.35 -12.46 C:12 17.27 -8.18 C:18 13.57 -14.58 O 16.57 -4.61 O 12.37 -13.87 O 14.80 -8.20 O 16.03 -14.57 C:11001 13.57 -7.51 C:15 17.97 -4.61 C:13 17.27 -6.78 C:6001 17.22 -15.30 C:6002 17.19 -16.70 C:7 17.27 -12.46 C:11 16.02 -8.89 C:6 16.02 -13.17 C:8 17.27 -11.04 C:10 14.80 -11.04 C:9 16.02 -10.32 C:4 13.57 -13.17 C:5 14.80 -12.46 35 1 -1 2 14 1 3 26 1 4 30 1 34 5 -2 36 6 -2 7 26 2 8 27 2 9 29 2 10 16 1 31 11 -1 34 12 -1 13 27 1 13 28 2 14 30 1 15 18 1 15 19 1 38 16 -2 17 22 1 17 28 1 18 35 1 19 37 1 20 28 1 20 32 1 21 23 1 37 21 -1 22 27 1 37 23 -2 24 26 1 32 24 -1 25 29 1 33 25 -2 29 30 1 31 33 1 31 34 1 32 36 1 33 38 1 34 36 1 35 36 1 35 38 1 37 38 1', '38 41 H 14.80 -10.02 C 18.35 -18.83 C 13.55 -6.10 C 15.96 -17.37 C 18.49 -10.32 C 17.09 -9.39 O 12.37 -8.22 O 18.78 -3.47 O 18.44 -14.62 O 15.35 -15.18 O 18.48 -13.15 O 18.48 -11.74 C 18.41 -5.95 C 18.38 -17.43 C 12.35 -11.04 C 14.83 -13.88 C 16.14 -5.95 C 13.57 -10.32 C 12.35 -12.46 C 17.27 -8.18 C 13.57 -14.58 O 16.57 -4.61 O 12.37 -13.87 O 14.80 -8.20 O 16.03 -14.57 C 13.57 -7.51 C 17.97 -4.61 C 17.27 -6.78 C 17.22 -15.30 C 17.19 -16.70 C 17.27 -12.46 C 16.02 -8.89 C 16.02 -13.17 C 17.27 -11.04 C 14.80 -11.04 C 16.02 -10.32 C 13.57 -13.17 C 14.80 -12.46 35 1 -1 2 14 1 3 26 1 4 30 1 34 5 -2 36 6 -2 7 26 2 8 27 2 9 29 2 10 16 1 31 11 -1 34 12 -1 13 27 1 13 28 2 14 30 1 15 18 1 15 19 1 38 16 -2 17 22 1 17 28 1 18 35 1 19 37 1 20 28 1 20 32 1 21 23 1 37 21 -1 22 27 1 37 23 -2 24 26 1 32 24 -1 25 29 1 33 25 -2 29 30 1 31 33 1 31 34 1 32 36 1 33 38 1 34 36 1 35 36 1 35 38 1 37 38 1', '38 41 H 14.80 -10.02 C:12 18.35 -18.83 C:21 13.55 -6.10 C:17 15.96 -17.37 C:22 18.49 -10.32 C:16 17.09 -9.39 O 12.37 -8.22 O 18.78 -3.47 O 18.44 -14.62 O 15.35 -15.18 O 18.48 -13.15 O 18.48 -11.74 C:117 18.41 -5.95 C:26 18.38 -17.43 C:25 12.35 -11.04 C:63 14.83 -13.88 C:73 16.14 -5.95 C:23 13.57 -10.32 C:32 12.35 -12.46 C:33 17.27 -8.18 C:48 13.57 -14.58 O 16.57 -4.61 O 12.37 -13.87 O 14.80 -8.20 O 16.03 -14.57 C:171 13.57 -7.51 C:174 17.97 -4.61 C:168 17.27 -6.78 C:177 17.22 -15.30 C:42 17.19 -16.70 C:74 17.27 -12.46 C:75 16.02 -8.89 C:74 16.02 -13.17 C:79 17.27 -11.04 C:43 14.80 -11.04 C:46 16.02 -10.32 C:65 13.57 -13.17 C:47 14.80 -12.46 35 1 -1 2 14 1 3 26 1 4 30 1 34 5 -2 36 6 -2 7 26 2 8 27 2 9 29 2 10 16 1 31 11 -1 34 12 -1 13 27 1 13 28 2 14 30 1 15 18 1 15 19 1 38 16 -2 17 22 1 17 28 1 18 35 1 19 37 1 20 28 1 20 32 1 21 23 1 37 21 -1 22 27 1 37 23 -2 24 26 1 32 24 -1 25 29 1 33 25 -2 29 30 1 31 33 1 31 34 1 32 36 1 33 38 1 34 36 1 35 36 1 35 38 1 37 38 1', 'C27H40O10', 524.291, 'C', 'np97_1229_7', 471, '', 'Clerodanes', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(639, '2-Acetyl ent-dihydrotucumanoic acid', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:10]12[CH2:1][C@H:2](O[C:2001]([CH3:2002])=O)[C@H:3](O)[C@@:4]([CH3:18])(O)[C@@:5]1([CH3:19])[CH2:6][CH2:7][C@H:8]([CH3:17])[C@@:9]2([CH3:20])[CH2:11][CH2:12][C@H:13]([CH3:16])[CH2:14][C:15](=O)O', '[H][C@@]12C[C@H](OC(C)=O)[C@H](O)[C@@](C)(O)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](C)CC(=O)O', '[H][C@@:38]12[CH2:26][C@H:73](O[C:170]([CH3:21])=O)[C@H:76](O)[C@@:76]([CH3:21])(O)[C@@:40]1([CH3:20])[CH2:29][CH2:22][C@H:35]([CH3:16])[C@@:38]2([CH3:17])[CH2:36][CH2:32][C@H:30]([CH3:18])[CH2:41][C:175](=O)O', '29 30 H 14.93 -10.83 C:2002 10.07 -9.04 C:16 16.15 -6.89 C:17 18.62 -11.13 C:18 13.71 -15.38 C:20 17.22 -10.20 C:19 14.96 -14.68 O 12.49 -9.04 O 19.84 -9.00 O 21.06 -6.91 O 11.28 -13.97 O 12.50 -14.68 C:12 17.40 -9.00 C:7 17.40 -13.26 C:11 16.15 -9.71 C:6 16.15 -13.97 C:14 18.62 -6.89 C:1 13.71 -11.13 O 11.28 -11.14 C:2001 11.28 -9.74 C:15 19.84 -7.60 C:13 17.40 -7.60 C:8 17.40 -11.84 C:2 12.49 -11.84 C:3 12.49 -13.26 C:4 13.71 -13.97 C:10 14.93 -11.84 C:9 16.15 -11.13 C:5 14.93 -13.26 27 1 -2 2 20 1 22 3 -2 23 4 -1 26 5 -1 28 6 -1 29 7 -1 8 20 2 9 21 2 10 21 1 25 11 -1 26 12 -2 13 15 1 13 22 1 14 16 1 14 23 1 15 28 1 16 29 1 17 21 1 17 22 1 18 24 1 18 27 1 19 20 1 24 19 -1 23 28 1 24 25 1 25 26 1 26 29 1 27 28 1 27 29 1', '29 30 H 14.93 -10.83 C 10.07 -9.04 C 16.15 -6.89 C 18.62 -11.13 C 13.71 -15.38 C 17.22 -10.20 C 14.96 -14.68 O 12.49 -9.04 O 19.84 -9.00 O 21.06 -6.91 O 11.28 -13.97 O 12.50 -14.68 C 17.40 -9.00 C 17.40 -13.26 C 16.15 -9.71 C 16.15 -13.97 C 18.62 -6.89 C 13.71 -11.13 O 11.28 -11.14 C 11.28 -9.74 C 19.84 -7.60 C 17.40 -7.60 C 17.40 -11.84 C 12.49 -11.84 C 12.49 -13.26 C 13.71 -13.97 C 14.93 -11.84 C 16.15 -11.13 C 14.93 -13.26 27 1 -2 2 20 1 22 3 -2 23 4 -1 26 5 -1 28 6 -1 29 7 -1 8 20 2 9 21 2 10 21 1 25 11 -1 26 12 -2 13 15 1 13 22 1 14 16 1 14 23 1 15 28 1 16 29 1 17 21 1 17 22 1 18 24 1 18 27 1 19 20 1 24 19 -1 23 28 1 24 25 1 25 26 1 26 29 1 27 28 1 27 29 1', '29 30 H 14.93 -10.83 C:21 10.07 -9.04 C:18 16.15 -6.89 C:16 18.62 -11.13 C:21 13.71 -15.38 C:17 17.22 -10.20 C:20 14.96 -14.68 O 12.49 -9.04 O 19.84 -9.00 O 21.06 -6.91 O 11.28 -13.97 O 12.50 -14.68 C:32 17.40 -9.00 C:22 17.40 -13.26 C:36 16.15 -9.71 C:29 16.15 -13.97 C:41 18.62 -6.89 C:26 13.71 -11.13 O 11.28 -11.14 C:170 11.28 -9.74 C:175 19.84 -7.60 C:30 17.40 -7.60 C:35 17.40 -11.84 C:73 12.49 -11.84 C:76 12.49 -13.26 C:76 13.71 -13.97 C:38 14.93 -11.84 C:38 16.15 -11.13 C:40 14.93 -13.26 27 1 -2 2 20 1 22 3 -2 23 4 -1 26 5 -1 28 6 -1 29 7 -1 8 20 2 9 21 2 10 21 1 25 11 -1 26 12 -2 13 15 1 13 22 1 14 16 1 14 23 1 15 28 1 16 29 1 17 21 1 17 22 1 18 24 1 18 27 1 19 20 1 24 19 -1 23 28 1 24 25 1 25 26 1 26 29 1 27 28 1 27 29 1', 'C22H38O6', 398.24, 'C', 'ph35_1505_2', 1468, '', 'Clerodanes', '1', 1, NULL, NULL),
(640, '2-Angeloyl ent-dihydrotucumanoic acid', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:10]12[CH2:1][C@H:2](O[C:2001](=O)[C:2002]([CH3:2201])=[CH:2003][CH3:2004])[C@H:3](O)[C@@:4]([CH3:18])(O)[C@@:5]1([CH3:19])[CH2:6][CH2:7][C@H:8]([CH3:17])[C@@:9]2([CH3:20])[CH2:11][CH2:12][C@H:13]([CH3:16])[CH2:14][C:15](=O)O', '[H][C@@]12C[C@H](OC(=O)C(C)=CC)[C@H](O)[C@@](C)(O)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](C)CC(=O)O', '[H][C@@:39]12[CH2:27][C@H:74](O[C:167](=O)[C:137]([CH3:22])=[CH:129][CH3:16])[C@H:77](O)[C@@:77]([CH3:21])(O)[C@@:41]1([CH3:20])[CH2:30][CH2:22][C@H:36]([CH3:16])[C@@:39]2([CH3:17])[CH2:36][CH2:32][C@H:31]([CH3:19])[CH2:42][C:176](=O)O', '32 33 H 15.52 -10.82 C:2004 11.88 -6.94 C:2201 9.46 -9.74 C:16 16.74 -6.89 C:17 19.22 -11.12 C:18 14.31 -15.36 C:20 17.83 -10.19 C:19 15.55 -14.66 O 20.45 -9.00 O 13.10 -9.04 O 21.66 -6.91 O 11.88 -13.96 O 13.10 -14.66 C:2003 10.67 -7.64 C:12 18.01 -9.00 C:7 18.01 -13.25 C:11 16.74 -9.71 C:6 16.74 -13.96 C:14 19.22 -6.89 C:1 14.31 -11.12 O 11.88 -11.13 C:15 20.44 -7.60 C:2002 10.67 -9.04 C:2001 11.88 -9.74 C:13 18.01 -7.60 C:8 18.01 -11.83 C:3 13.09 -13.25 C:2 13.09 -11.83 C:4 14.31 -13.96 C:10 15.52 -11.83 C:9 16.74 -11.12 C:5 15.52 -13.25 30 1 -2 2 14 1 3 23 1 25 4 -2 26 5 -1 29 6 -1 31 7 -1 32 8 -1 9 22 2 10 24 2 11 22 1 27 12 -1 29 13 -2 14 23 2 15 17 1 15 25 1 16 18 1 16 26 1 17 31 1 18 32 1 19 22 1 19 25 1 20 28 1 20 30 1 21 24 1 28 21 -1 23 24 1 26 31 1 27 28 1 27 29 1 29 32 1 30 31 1 30 32 1', '32 33 H 15.52 -10.82 C 11.88 -6.94 C 9.46 -9.74 C 16.74 -6.89 C 19.22 -11.12 C 14.31 -15.36 C 17.83 -10.19 C 15.55 -14.66 O 20.45 -9.00 O 13.10 -9.04 O 21.66 -6.91 O 11.88 -13.96 O 13.10 -14.66 C 10.67 -7.64 C 18.01 -9.00 C 18.01 -13.25 C 16.74 -9.71 C 16.74 -13.96 C 19.22 -6.89 C 14.31 -11.12 O 11.88 -11.13 C 20.44 -7.60 C 10.67 -9.04 C 11.88 -9.74 C 18.01 -7.60 C 18.01 -11.83 C 13.09 -13.25 C 13.09 -11.83 C 14.31 -13.96 C 15.52 -11.83 C 16.74 -11.12 C 15.52 -13.25 30 1 -2 2 14 1 3 23 1 25 4 -2 26 5 -1 29 6 -1 31 7 -1 32 8 -1 9 22 2 10 24 2 11 22 1 27 12 -1 29 13 -2 14 23 2 15 17 1 15 25 1 16 18 1 16 26 1 17 31 1 18 32 1 19 22 1 19 25 1 20 28 1 20 30 1 21 24 1 28 21 -1 23 24 1 26 31 1 27 28 1 27 29 1 29 32 1 30 31 1 30 32 1', '32 33 H 15.52 -10.82 C:16 11.88 -6.94 C:22 9.46 -9.74 C:19 16.74 -6.89 C:16 19.22 -11.12 C:21 14.31 -15.36 C:17 17.83 -10.19 C:20 15.55 -14.66 O 20.45 -9.00 O 13.10 -9.04 O 21.66 -6.91 O 11.88 -13.96 O 13.10 -14.66 C:129 10.67 -7.64 C:32 18.01 -9.00 C:22 18.01 -13.25 C:36 16.74 -9.71 C:30 16.74 -13.96 C:42 19.22 -6.89 C:27 14.31 -11.12 O 11.88 -11.13 C:176 20.44 -7.60 C:137 10.67 -9.04 C:167 11.88 -9.74 C:31 18.01 -7.60 C:36 18.01 -11.83 C:77 13.09 -13.25 C:74 13.09 -11.83 C:77 14.31 -13.96 C:39 15.52 -11.83 C:39 16.74 -11.12 C:41 15.52 -13.25 30 1 -2 2 14 1 3 23 1 25 4 -2 26 5 -1 29 6 -1 31 7 -1 32 8 -1 9 22 2 10 24 2 11 22 1 27 12 -1 29 13 -2 14 23 2 15 17 1 15 25 1 16 18 1 16 26 1 17 31 1 18 32 1 19 22 1 19 25 1 20 28 1 20 30 1 21 24 1 28 21 -1 23 24 1 26 31 1 27 28 1 27 29 1 29 32 1 30 31 1 30 32 1', 'C25H42O6', 438.272, 'C+D', 'ph35_1505_4', 1468, '', 'Clerodanes', '1', 1, NULL, NULL),
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(652, '6alpha,7beta-Dihydroxyannonene', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][CH:3]=[C:4]([CH3:18])[C@:5]1([CH3:19])[C@@H:6](O)[C@H:7](O)[C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][CH2:12][c:13]3[cH:14][cH:15]o[cH:16]3', '[H][C@]12CCC=C(C)[C@]1(C)[C@@H](O)[C@H](O)[C@@H](C)[C@]2(C)CCc3ccoc3', '[H][C@:45]12[CH2:18][CH2:26][CH:122]=[C:143]([CH3:16])[C@:43]1([CH3:22])[C@@H:80](O)[C@H:75](O)[C@@H:41]([CH3:11])[C@:39]2([CH3:19])[CH2:39][CH2:18][c:125]3[cH:111][cH:143]o[cH:138]3', '24 26 H 14.93 -11.55 C:18 13.71 -16.11 C:17 18.62 -11.85 C:20 17.23 -10.92 C:19 14.96 -15.42 O 18.61 -14.69 O 16.18 -16.11 C:3 12.48 -14.00 C:15 18.10 -6.15 C:14 18.54 -7.49 C:16 16.28 -7.49 C:2 12.48 -12.58 C:12 17.40 -9.71 C:1 13.71 -11.85 C:11 16.16 -10.43 O 16.71 -6.15 C:4 13.71 -14.71 C:13 17.40 -8.31 C:8 17.40 -12.58 C:7 17.40 -14.00 C:6 16.16 -14.71 C:10 14.93 -12.58 C:9 16.16 -11.85 C:5 14.93 -14.00 22 1 -1 2 17 1 19 3 -2 23 4 -2 24 5 -2 20 6 -1 21 7 -2 8 12 1 8 17 2 9 10 2 9 16 1 10 18 1 11 16 1 11 18 2 12 14 1 13 15 1 13 18 1 14 22 1 15 23 1 17 24 1 19 20 1 19 23 1 20 21 1 21 24 1 22 23 1 22 24 1', '24 26 H 14.93 -11.55 C 13.71 -16.11 C 18.62 -11.85 C 17.23 -10.92 C 14.96 -15.42 O 18.61 -14.69 O 16.18 -16.11 C 12.48 -14.00 C 18.10 -6.15 C 18.54 -7.49 C 16.28 -7.49 C 12.48 -12.58 C 17.40 -9.71 C 13.71 -11.85 C 16.16 -10.43 O 16.71 -6.15 C 13.71 -14.71 C 17.40 -8.31 C 17.40 -12.58 C 17.40 -14.00 C 16.16 -14.71 C 14.93 -12.58 C 16.16 -11.85 C 14.93 -14.00 22 1 -1 2 17 1 19 3 -2 23 4 -2 24 5 -2 20 6 -1 21 7 -2 8 12 1 8 17 2 9 10 2 9 16 1 10 18 1 11 16 1 11 18 2 12 14 1 13 15 1 13 18 1 14 22 1 15 23 1 17 24 1 19 20 1 19 23 1 20 21 1 21 24 1 22 23 1 22 24 1', '24 26 H 14.93 -11.55 C:16 13.71 -16.11 C:11 18.62 -11.85 C:19 17.23 -10.92 C:22 14.96 -15.42 O 18.61 -14.69 O 16.18 -16.11 C:122 12.48 -14.00 C:143 18.10 -6.15 C:111 18.54 -7.49 C:138 16.28 -7.49 C:26 12.48 -12.58 C:18 17.40 -9.71 C:18 13.71 -11.85 C:39 16.16 -10.43 O 16.71 -6.15 C:143 13.71 -14.71 C:125 17.40 -8.31 C:41 17.40 -12.58 C:75 17.40 -14.00 C:80 16.16 -14.71 C:45 14.93 -12.58 C:39 16.16 -11.85 C:43 14.93 -14.00 22 1 -1 2 17 1 19 3 -2 23 4 -2 24 5 -2 20 6 -1 21 7 -2 8 12 1 8 17 2 9 10 2 9 16 1 10 18 1 11 16 1 11 18 2 12 14 1 13 15 1 13 18 1 14 22 1 15 23 1 17 24 1 19 20 1 19 23 1 20 21 1 21 24 1 22 23 1 22 24 1', 'C20H30O3', 318.22, 'C', 'ph36_1457_4', 2087, '', 'Clerodanes', '1', 1, NULL, NULL),
(653, '6alpha-Hydroxy-7beta-acetoxyannonene', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][CH:3]=[C:4]([CH3:18])[C@:5]1([CH3:19])[C@@H:6](O)[C@H:7](O[C:7001]([CH3:7002])=O)[C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][CH2:12][c:13]3[cH:14][cH:15]o[cH:16]3', '[H][C@]12CCC=C(C)[C@]1(C)[C@@H](O)[C@H](OC(C)=O)[C@@H](C)[C@]2(C)CCc3ccoc3', '[H][C@:46]12[CH2:18][CH2:27][CH:122]=[C:145]([CH3:17])[C@:44]1([CH3:22])[C@@H:78](O)[C@H:78](O[C:9999]([CH3:9999])=O)[C@@H:41]([CH3:11])[C@:40]2([CH3:19])[CH2:40][CH2:18][c:126]3[cH:112][cH:143]o[cH:139]3', '27 29 H 14.32 -11.22 C:7002 19.22 -16.45 C:18 13.10 -15.78 C:17 18.01 -11.52 C:20 16.62 -10.59 C:19 14.35 -15.09 O 16.79 -16.46 O 15.57 -15.78 C:3 11.87 -13.67 C:15 17.49 -5.82 C:14 17.93 -7.16 C:16 15.67 -7.16 C:2 11.87 -12.25 C:12 16.79 -9.38 C:1 13.10 -11.52 C:11 15.55 -10.10 O 18.00 -14.36 O 16.10 -5.82 C:7001 18.00 -15.76 C:4 13.10 -14.38 C:13 16.79 -7.98 C:8 16.79 -12.25 C:6 15.55 -14.38 C:7 16.79 -13.67 C:10 14.32 -12.25 C:9 15.55 -11.52 C:5 14.32 -13.67 25 1 -1 2 19 1 3 20 1 22 4 -2 26 5 -2 27 6 -2 7 19 2 23 8 -2 9 13 1 9 20 2 10 11 2 10 18 1 11 21 1 12 18 1 12 21 2 13 15 1 14 16 1 14 21 1 15 25 1 16 26 1 17 19 1 24 17 -1 20 27 1 22 24 1 22 26 1 23 24 1 23 27 1 25 26 1 25 27 1', '27 29 H 14.32 -11.22 C 19.22 -16.45 C 13.10 -15.78 C 18.01 -11.52 C 16.62 -10.59 C 14.35 -15.09 O 16.79 -16.46 O 15.57 -15.78 C 11.87 -13.67 C 17.49 -5.82 C 17.93 -7.16 C 15.67 -7.16 C 11.87 -12.25 C 16.79 -9.38 C 13.10 -11.52 C 15.55 -10.10 O 18.00 -14.36 O 16.10 -5.82 C 18.00 -15.76 C 13.10 -14.38 C 16.79 -7.98 C 16.79 -12.25 C 15.55 -14.38 C 16.79 -13.67 C 14.32 -12.25 C 15.55 -11.52 C 14.32 -13.67 25 1 -1 2 19 1 3 20 1 22 4 -2 26 5 -2 27 6 -2 7 19 2 23 8 -2 9 13 1 9 20 2 10 11 2 10 18 1 11 21 1 12 18 1 12 21 2 13 15 1 14 16 1 14 21 1 15 25 1 16 26 1 17 19 1 24 17 -1 20 27 1 22 24 1 22 26 1 23 24 1 23 27 1 25 26 1 25 27 1', '27 29 H 14.32 -11.22 C 19.22 -16.45 C:17 13.10 -15.78 C:11 18.01 -11.52 C:19 16.62 -10.59 C:22 14.35 -15.09 O 16.79 -16.46 O 15.57 -15.78 C:122 11.87 -13.67 C:143 17.49 -5.82 C:112 17.93 -7.16 C:139 15.67 -7.16 C:27 11.87 -12.25 C:18 16.79 -9.38 C:18 13.10 -11.52 C:40 15.55 -10.10 O 18.00 -14.36 O 16.10 -5.82 C 18.00 -15.76 C:145 13.10 -14.38 C:126 16.79 -7.98 C:41 16.79 -12.25 C:78 15.55 -14.38 C:78 16.79 -13.67 C:46 14.32 -12.25 C:40 15.55 -11.52 C:44 14.32 -13.67 25 1 -1 2 19 1 3 20 1 22 4 -2 26 5 -2 27 6 -2 7 19 2 23 8 -2 9 13 1 9 20 2 10 11 2 10 18 1 11 21 1 12 18 1 12 21 2 13 15 1 14 16 1 14 21 1 15 25 1 16 26 1 17 19 1 24 17 -1 20 27 1 22 24 1 22 26 1 23 24 1 23 27 1 25 26 1 25 27 1', 'C22H32O4', 360.241, 'A', 'ph36_1457_4a', 2087, '', 'Clerodanes', '1', 1, NULL, NULL),
(654, '6-Oxo-7beta-acetoxyunnonene', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][CH:3]=[C:4]([CH3:18])[C@:5]1([CH3:19])[C:6](=O)[C@H:7](O[C:7001]([CH3:7002])=O)[C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][CH2:12][c:13]3[cH:14][cH:15]o[cH:16]3', '[H][C@]12CCC=C(C)[C@]1(C)C(=O)[C@H](OC(C)=O)[C@@H](C)[C@]2(C)CCc3ccoc3', '[H][C@:50]12[CH2:18][CH2:26][CH:124]=[C:139]([CH3:18])[C@:55]1([CH3:21])[C:207](=O)[C@H:77](O[C:9999]([CH3:9999])=O)[C@@H:45]([CH3:12])[C@:39]2([CH3:19])[CH2:39][CH2:18][c:125]3[cH:111][cH:143]o[cH:139]3', '27 29 H 14.32 -11.22 C:7002 19.22 -16.45 C:18 13.10 -15.78 C:17 18.01 -11.52 C:20 16.62 -10.59 C:19 14.35 -15.09 O 16.79 -16.46 O 15.57 -15.78 C:3 11.87 -13.67 C:15 17.49 -5.82 C:14 17.93 -7.16 C:16 15.67 -7.16 C:2 11.87 -12.25 C:12 16.79 -9.38 C:1 13.10 -11.52 C:11 15.55 -10.10 O 18.00 -14.36 O 16.10 -5.82 C:7001 18.00 -15.76 C:4 13.10 -14.38 C:6 15.55 -14.38 C:13 16.79 -7.98 C:8 16.79 -12.25 C:7 16.79 -13.67 C:10 14.32 -12.25 C:9 15.55 -11.52 C:5 14.32 -13.67 25 1 -1 2 19 1 3 20 1 23 4 -2 26 5 -2 27 6 -2 7 19 2 8 21 2 9 13 1 9 20 2 10 11 2 10 18 1 11 22 1 12 18 1 12 22 2 13 15 1 14 16 1 14 22 1 15 25 1 16 26 1 17 19 1 24 17 -1 20 27 1 21 24 1 21 27 1 23 24 1 23 26 1 25 26 1 25 27 1', '27 29 H 14.32 -11.22 C 19.22 -16.45 C 13.10 -15.78 C 18.01 -11.52 C 16.62 -10.59 C 14.35 -15.09 O 16.79 -16.46 O 15.57 -15.78 C 11.87 -13.67 C 17.49 -5.82 C 17.93 -7.16 C 15.67 -7.16 C 11.87 -12.25 C 16.79 -9.38 C 13.10 -11.52 C 15.55 -10.10 O 18.00 -14.36 O 16.10 -5.82 C 18.00 -15.76 C 13.10 -14.38 C 15.55 -14.38 C 16.79 -7.98 C 16.79 -12.25 C 16.79 -13.67 C 14.32 -12.25 C 15.55 -11.52 C 14.32 -13.67 25 1 -1 2 19 1 3 20 1 23 4 -2 26 5 -2 27 6 -2 7 19 2 8 21 2 9 13 1 9 20 2 10 11 2 10 18 1 11 22 1 12 18 1 12 22 2 13 15 1 14 16 1 14 22 1 15 25 1 16 26 1 17 19 1 24 17 -1 20 27 1 21 24 1 21 27 1 23 24 1 23 26 1 25 26 1 25 27 1', '27 29 H 14.32 -11.22 C 19.22 -16.45 C:18 13.10 -15.78 C:12 18.01 -11.52 C:19 16.62 -10.59 C:21 14.35 -15.09 O 16.79 -16.46 O 15.57 -15.78 C:124 11.87 -13.67 C:143 17.49 -5.82 C:111 17.93 -7.16 C:139 15.67 -7.16 C:26 11.87 -12.25 C:18 16.79 -9.38 C:18 13.10 -11.52 C:39 15.55 -10.10 O 18.00 -14.36 O 16.10 -5.82 C 18.00 -15.76 C:139 13.10 -14.38 C:207 15.55 -14.38 C:125 16.79 -7.98 C:45 16.79 -12.25 C:77 16.79 -13.67 C:50 14.32 -12.25 C:39 15.55 -11.52 C:55 14.32 -13.67 25 1 -1 2 19 1 3 20 1 23 4 -2 26 5 -2 27 6 -2 7 19 2 8 21 2 9 13 1 9 20 2 10 11 2 10 18 1 11 22 1 12 18 1 12 22 2 13 15 1 14 16 1 14 22 1 15 25 1 16 26 1 17 19 1 24 17 -1 20 27 1 21 24 1 21 27 1 23 24 1 23 26 1 25 26 1 25 27 1', 'C22H30O4', 358.241, 'C', 'ph36_1457_4b', 2087, '', 'Clerodanes', '1', 1, NULL, NULL),
(655, '6,7-seco-Annonene-6,7_dial', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]2([C@@:9]([CH3:20])([CH2:11][CH2:12][c:13]1[cH:14][cH:15]o[cH:16]1)[C@H:8]([CH3:17])[CH:7]=O)[CH2:1][CH2:2][CH:3]=[C:4]([CH3:18])[C@:5]2([CH3:19])[CH:6]=O', '[H][C@]2([C@@](C)(CCc1ccoc1)[C@H](C)C=O)CCC=C(C)[C@]2(C)C=O', '[H][C@:53]2([C@@:44]([CH3:19])([CH2:36][CH2:21][c:125]1[cH:111][cH:143]o[cH:139]1)[C@H:45]([CH3:10])[CH:205]=O)[CH2:20][CH2:27][CH:129]=[C:132]([CH3:15])[C@:58]2([CH3:23])[CH:205]=O', '24 25 H 13.82 -10.55 C:18 12.60 -15.11 C:17 17.50 -10.85 C:19 13.85 -14.42 C:20 16.11 -9.92 O 17.50 -13.69 O 15.06 -15.11 C:7 16.28 -13.00 C:6 15.04 -13.71 C:3 11.37 -13.00 C:15 16.98 -5.15 C:14 17.42 -6.49 C:16 15.16 -6.49 C:2 11.37 -11.58 C:12 16.28 -8.71 C:1 12.60 -10.85 C:11 15.04 -9.43 O 15.59 -5.15 C:4 12.60 -13.71 C:13 16.28 -7.31 C:8 16.28 -11.58 C:5 13.82 -13.00 C:10 13.82 -11.58 C:9 15.04 -10.85 23 1 -1 2 19 1 21 3 -2 22 4 -2 24 5 -2 6 8 2 7 9 2 8 21 1 9 22 1 10 14 1 10 19 2 11 12 2 11 18 1 12 20 1 13 18 1 13 20 2 14 16 1 15 17 1 15 20 1 16 23 1 17 24 1 19 22 1 21 24 1 22 23 1 23 24 1', '24 25 H 13.82 -10.55 C 12.60 -15.11 C 17.50 -10.85 C 13.85 -14.42 C 16.11 -9.92 O 17.50 -13.69 O 15.06 -15.11 C 16.28 -13.00 C 15.04 -13.71 C 11.37 -13.00 C 16.98 -5.15 C 17.42 -6.49 C 15.16 -6.49 C 11.37 -11.58 C 16.28 -8.71 C 12.60 -10.85 C 15.04 -9.43 O 15.59 -5.15 C 12.60 -13.71 C 16.28 -7.31 C 16.28 -11.58 C 13.82 -13.00 C 13.82 -11.58 C 15.04 -10.85 23 1 -1 2 19 1 21 3 -2 22 4 -2 24 5 -2 6 8 2 7 9 2 8 21 1 9 22 1 10 14 1 10 19 2 11 12 2 11 18 1 12 20 1 13 18 1 13 20 2 14 16 1 15 17 1 15 20 1 16 23 1 17 24 1 19 22 1 21 24 1 22 23 1 23 24 1', '24 25 H 13.82 -10.55 C:15 12.60 -15.11 C:10 17.50 -10.85 C:23 13.85 -14.42 C:19 16.11 -9.92 O 17.50 -13.69 O 15.06 -15.11 C:205 16.28 -13.00 C:205 15.04 -13.71 C:129 11.37 -13.00 C:143 16.98 -5.15 C:111 17.42 -6.49 C:139 15.16 -6.49 C:27 11.37 -11.58 C:21 16.28 -8.71 C:20 12.60 -10.85 C:36 15.04 -9.43 O 15.59 -5.15 C:132 12.60 -13.71 C:125 16.28 -7.31 C:45 16.28 -11.58 C:58 13.82 -13.00 C:53 13.82 -11.58 C:44 15.04 -10.85 23 1 -1 2 19 1 21 3 -2 22 4 -2 24 5 -2 6 8 2 7 9 2 8 21 1 9 22 1 10 14 1 10 19 2 11 12 2 11 18 1 12 20 1 13 18 1 13 20 2 14 16 1 15 17 1 15 20 1 16 23 1 17 24 1 19 22 1 21 24 1 22 23 1 23 24 1', 'C20H28O3', 316.22, 'C', 'ph36_1457_4d', 2087, '', 'Clerodanes', '1', 1, NULL, NULL),
(656, '', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]3([C@@:9]2([CH3:20])[CH2:11][CH2:12][c:13]1[cH:14][cH:15]o[c:16]1[CH:7]=[C:8]2[CH3:17])[CH2:1][CH2:2][CH:3]=[C:4]([CH3:18])[C@:5]3([CH3:19])[CH:6]=O', '[H][C@]3([C@@]2(C)CCc1ccoc1C=C2C)CCC=C(C)[C@]3(C)C=O', '[H][C@:44]3([C@@:40]2([CH3:19])[CH2:38][CH2:19][c:121]1[cH:113][cH:141]o[c:149]1[CH:120]=[C:142]2[CH3:23])[CH2:22][CH2:27][CH:126]=[C:134]([CH3:15])[C@:58]3([CH3:25])[CH:201]=O', '23 25 H 13.95 -10.26 C:18 12.72 -14.87 C:17 16.33 -12.75 C:19 13.98 -14.16 C:20 15.21 -11.97 O 15.19 -14.85 C:6 15.19 -13.45 C:3 11.47 -12.73 C:7 17.69 -10.93 C:15 19.69 -7.92 C:14 18.40 -7.37 C:2 11.47 -11.30 C:12 16.09 -8.22 C:11 15.07 -9.18 C:1 12.72 -10.57 O 19.55 -9.32 C:4 12.72 -13.45 C:8 16.35 -11.35 C:16 18.19 -9.62 C:13 17.48 -8.41 C:5 13.95 -12.73 C:9 15.19 -10.57 C:10 13.95 -11.30 23 1 -1 2 17 1 3 18 1 21 4 -2 22 5 -2 6 7 2 7 21 1 8 12 1 8 17 2 9 18 2 9 19 1 10 11 2 10 16 1 11 20 1 12 15 1 13 14 1 13 20 1 14 22 1 15 23 1 16 19 1 17 21 1 18 22 1 19 20 2 21 23 1 22 23 1', '23 25 H 13.95 -10.26 C 12.72 -14.87 C 16.33 -12.75 C 13.98 -14.16 C 15.21 -11.97 O 15.19 -14.85 C 15.19 -13.45 C 11.47 -12.73 C 17.69 -10.93 C 19.69 -7.92 C 18.40 -7.37 C 11.47 -11.30 C 16.09 -8.22 C 15.07 -9.18 C 12.72 -10.57 O 19.55 -9.32 C 12.72 -13.45 C 16.35 -11.35 C 18.19 -9.62 C 17.48 -8.41 C 13.95 -12.73 C 15.19 -10.57 C 13.95 -11.30 23 1 -1 2 17 1 3 18 1 21 4 -2 22 5 -2 6 7 2 7 21 1 8 12 1 8 17 2 9 18 2 9 19 1 10 11 2 10 16 1 11 20 1 12 15 1 13 14 1 13 20 1 14 22 1 15 23 1 16 19 1 17 21 1 18 22 1 19 20 2 21 23 1 22 23 1', '23 25 H 13.95 -10.26 C:15 12.72 -14.87 C:23 16.33 -12.75 C:25 13.98 -14.16 C:19 15.21 -11.97 O 15.19 -14.85 C:201 15.19 -13.45 C:126 11.47 -12.73 C:120 17.69 -10.93 C:141 19.69 -7.92 C:113 18.40 -7.37 C:27 11.47 -11.30 C:19 16.09 -8.22 C:38 15.07 -9.18 C:22 12.72 -10.57 O 19.55 -9.32 C:134 12.72 -13.45 C:142 16.35 -11.35 C:149 18.19 -9.62 C:121 17.48 -8.41 C:58 13.95 -12.73 C:40 15.19 -10.57 C:44 13.95 -11.30 23 1 -1 2 17 1 3 18 1 21 4 -2 22 5 -2 6 7 2 7 21 1 8 12 1 8 17 2 9 18 2 9 19 1 10 11 2 10 16 1 11 20 1 12 15 1 13 14 1 13 20 1 14 22 1 15 23 1 16 19 1 17 21 1 18 22 1 19 20 2 21 23 1 22 23 1', 'C20H26O2', 298.221, 'C', 'ph36_1457_4f', 2087, '', 'Clerodanes', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(673, 'Cordifoliside  A  tetraacetate ', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:8]35[CH2:7][CH2:6][C:5]2=[C:4]([C:19](=O)O[CH3:19001])[C@H:3](O[C@@H:3001]1O[C@H:3005]([CH2:3006]O[C:3601]([CH3:3602])=O)[C@@H:3004](O[C:3401]([CH3:3402])=O)[C@H:3003](O[C:3301]([CH3:3302])=O)[C@H:3002]1O[C:3201]([CH3:3202])=O)[CH2:2][CH2:1][C@@:10]2([H])[C@:9]3([CH3:20])[CH2:11][C@@H:12]([c:13]4[cH:14][cH:15]o[cH:16]4)O[C:17]5=O', '[H][C@@]35CCC2=C(C(=O)OC)[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)CC[C@@]2([H])[C@]3(C)C[C@@H](c4ccoc4)OC5=O', '[H][C@@:49]35[CH2:28][CH2:22][C:127]2=[C:153]([C:168](=O)O[CH3:52])[C@H:73](O[C@@H:101]1O[C@H:71]([CH2:62]O[C:171]([CH3:21])=O)[C@@H:69](O[C:170]([CH3:21])=O)[C@H:73](O[C:169]([CH3:21])=O)[C@H:73]1O[C:169]([CH3:21])=O)[CH2:28][CH2:17][C@@:42]2([H])[C@:39]3([CH3:23])[CH2:40][C@@H:71]([c:125]4[cH:109][cH:140]o[cH:144]4)O[C:172]5=O', '51 55 H 21.12 -10.67 H 18.63 -10.65 C:19001 16.18 -17.27 C:3602 14.94 -6.68 C:3402 8.79 -8.82 C:3202 11.26 -17.22 C:3302 7.60 -13.68 C:20 19.86 -12.28 O 12.52 -6.68 O 11.22 -8.80 O 10.07 -15.11 O 8.80 -11.59 O 18.59 -15.89 O 23.56 -11.60 C:15 21.87 -5.06 C:14 22.29 -6.42 C:16 20.00 -6.39 C:6 19.86 -13.74 C:2 16.13 -11.58 C:7 21.12 -13.02 C:1 17.39 -10.86 C:3006 12.50 -9.49 C:11 19.86 -9.40 O 16.18 -15.87 O 13.73 -8.78 O 10.02 -10.91 O 12.49 -15.11 O 10.02 -13.70 O 22.35 -9.45 O 14.91 -13.71 O 13.70 -11.57 O 20.46 -5.04 C:3601 13.73 -7.38 C:3401 10.01 -9.51 C:3201 11.28 -15.82 C:3301 8.82 -12.99 C:19 17.39 -15.17 C:17 22.34 -10.89 C:5 18.63 -13.02 C:4 17.39 -13.74 C:13 21.14 -7.23 C:3 16.13 -13.02 C:12 21.12 -8.66 C:3005 12.49 -10.90 C:3001 13.70 -13.01 C:3004 11.26 -11.60 C:3002 12.48 -13.70 C:3003 11.26 -13.00 C:8 21.12 -11.58 C:10 18.63 -11.58 C:9 19.86 -10.86 49 1 -1 50 2 -2 3 24 1 4 33 1 5 34 1 6 35 1 7 36 1 51 8 -1 9 33 2 10 34 2 11 35 2 12 36 2 13 37 2 14 38 2 15 16 2 15 32 1 16 41 1 17 32 1 17 41 2 18 20 1 18 39 1 19 21 1 19 42 1 20 49 1 21 50 1 22 25 1 44 22 -1 23 43 1 23 51 1 24 37 1 25 33 1 26 34 1 46 26 -2 27 35 1 47 27 -2 28 36 1 48 28 -1 29 38 1 29 43 1 42 30 -2 45 30 -1 31 44 1 31 45 1 37 40 1 38 49 1 39 40 2 39 50 1 40 42 1 43 41 -1 44 46 1 45 47 1 46 48 1 47 48 1 49 51 1 50 51 1', '51 55 H 21.12 -10.67 H 18.63 -10.65 C 16.18 -17.27 C 14.94 -6.68 C 8.79 -8.82 C 11.26 -17.22 C 7.60 -13.68 C 19.86 -12.28 O 12.52 -6.68 O 11.22 -8.80 O 10.07 -15.11 O 8.80 -11.59 O 18.59 -15.89 O 23.56 -11.60 C 21.87 -5.06 C 22.29 -6.42 C 20.00 -6.39 C 19.86 -13.74 C 16.13 -11.58 C 21.12 -13.02 C 17.39 -10.86 C 12.50 -9.49 C 19.86 -9.40 O 16.18 -15.87 O 13.73 -8.78 O 10.02 -10.91 O 12.49 -15.11 O 10.02 -13.70 O 22.35 -9.45 O 14.91 -13.71 O 13.70 -11.57 O 20.46 -5.04 C 13.73 -7.38 C 10.01 -9.51 C 11.28 -15.82 C 8.82 -12.99 C 17.39 -15.17 C 22.34 -10.89 C 18.63 -13.02 C 17.39 -13.74 C 21.14 -7.23 C 16.13 -13.02 C 21.12 -8.66 C 12.49 -10.90 C 13.70 -13.01 C 11.26 -11.60 C 12.48 -13.70 C 11.26 -13.00 C 21.12 -11.58 C 18.63 -11.58 C 19.86 -10.86 49 1 -1 50 2 -2 3 24 1 4 33 1 5 34 1 6 35 1 7 36 1 51 8 -1 9 33 2 10 34 2 11 35 2 12 36 2 13 37 2 14 38 2 15 16 2 15 32 1 16 41 1 17 32 1 17 41 2 18 20 1 18 39 1 19 21 1 19 42 1 20 49 1 21 50 1 22 25 1 44 22 -1 23 43 1 23 51 1 24 37 1 25 33 1 26 34 1 46 26 -2 27 35 1 47 27 -2 28 36 1 48 28 -1 29 38 1 29 43 1 42 30 -2 45 30 -1 31 44 1 31 45 1 37 40 1 38 49 1 39 40 2 39 50 1 40 42 1 43 41 -1 44 46 1 45 47 1 46 48 1 47 48 1 49 51 1 50 51 1', '51 55 H 21.12 -10.67 H 18.63 -10.65 C:52 16.18 -17.27 C:21 14.94 -6.68 C:21 8.79 -8.82 C:21 11.26 -17.22 C:21 7.60 -13.68 C:23 19.86 -12.28 O 12.52 -6.68 O 11.22 -8.80 O 10.07 -15.11 O 8.80 -11.59 O 18.59 -15.89 O 23.56 -11.60 C:140 21.87 -5.06 C:109 22.29 -6.42 C:144 20.00 -6.39 C:22 19.86 -13.74 C:28 16.13 -11.58 C:28 21.12 -13.02 C:17 17.39 -10.86 C:62 12.50 -9.49 C:40 19.86 -9.40 O 16.18 -15.87 O 13.73 -8.78 O 10.02 -10.91 O 12.49 -15.11 O 10.02 -13.70 O 22.35 -9.45 O 14.91 -13.71 O 13.70 -11.57 O 20.46 -5.04 C:171 13.73 -7.38 C:170 10.01 -9.51 C:169 11.28 -15.82 C:169 8.82 -12.99 C:168 17.39 -15.17 C:172 22.34 -10.89 C:127 18.63 -13.02 C:153 17.39 -13.74 C:125 21.14 -7.23 C:73 16.13 -13.02 C:71 21.12 -8.66 C:71 12.49 -10.90 C:101 13.70 -13.01 C:69 11.26 -11.60 C:73 12.48 -13.70 C:73 11.26 -13.00 C:49 21.12 -11.58 C:42 18.63 -11.58 C:39 19.86 -10.86 49 1 -1 50 2 -2 3 24 1 4 33 1 5 34 1 6 35 1 7 36 1 51 8 -1 9 33 2 10 34 2 11 35 2 12 36 2 13 37 2 14 38 2 15 16 2 15 32 1 16 41 1 17 32 1 17 41 2 18 20 1 18 39 1 19 21 1 19 42 1 20 49 1 21 50 1 22 25 1 44 22 -1 23 43 1 23 51 1 24 37 1 25 33 1 26 34 1 46 26 -2 27 35 1 47 27 -2 28 36 1 48 28 -1 29 38 1 29 43 1 42 30 -2 45 30 -1 31 44 1 31 45 1 37 40 1 38 49 1 39 40 2 39 50 1 40 42 1 43 41 -1 44 46 1 45 47 1 46 48 1 47 48 1 49 51 1 50 51 1', 'C34H42O15', 690.371, 'C', 'ph37_781_1a', 682, '', 'ent-Clerodanes', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(674, 'Cordifoliside  B  tetraacetate ', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:8]35[CH2:7][CH2:6][C:5]2=[C:4]([C:18](=O)O[CH3:18001])[C@H:3](O[C@@H:3001]1O[C@H:3005]([CH2:3006]O[C:3601]([CH3:3602])=O)[C@@H:3004](O[C:3401]([CH3:3402])=O)[C@H:3003](O[C:3301]([CH3:3302])=O)[C@H:3002]1O[C:3201]([CH3:3202])=O)[CH2:2][CH2:1][C@:10]2([H])[C@@:9]3([CH3:20])[CH2:11][C@H:12]([c:13]4[cH:14][cH:15]o[cH:16]4)O[C:17]5=O', '[H][C@@]35CCC2=C(C(=O)OC)[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)CC[C@]2([H])[C@@]3(C)C[C@H](c4ccoc4)OC5=O', '[H][C@@:47]35[CH2:22][CH2:30][C:29]2=[C:45]([C:68](=O)O[CH3:52])[C@H:74](O[C@@H:100]1O[C@H:72]([CH2:62]O[C:171]([CH3:21])=O)[C@@H:68](O[C:169]([CH3:21])=O)[C@H:73](O[C:170]([CH3:21])=O)[C@H:72]1O[C:169]([CH3:21])=O)[CH2:27][CH2:18][C@:47]2([H])[C@@:39]3([CH3:21])[CH2:43][C@H:71]([c:24]4[cH:9][cH:40]o[cH:44]4)O[C:73]5=O', '51 55 H 21.12 -10.67 H 18.63 -10.65 C:18001 16.18 -17.27 C:3602 14.94 -6.68 C:3402 8.79 -8.82 C:3202 11.26 -17.22 C:3302 7.60 -13.68 C:20 19.86 -12.28 O 12.52 -6.68 O 11.22 -8.80 O 10.07 -15.11 O 8.80 -11.59 O 18.59 -15.89 O 23.56 -11.60 C:15 21.87 -5.06 C:14 22.29 -6.42 C:16 20.00 -6.39 C:6 19.86 -13.74 C:2 16.13 -11.58 C:7 21.12 -13.02 C:1 17.39 -10.86 C:3006 12.50 -9.49 C:11 19.86 -9.40 O 16.18 -15.87 O 13.73 -8.78 O 10.02 -10.91 O 12.49 -15.11 O 10.02 -13.70 O 22.35 -9.45 O 14.91 -13.71 O 13.70 -11.57 O 20.46 -5.04 C:3601 13.73 -7.38 C:3401 10.01 -9.51 C:3201 11.28 -15.82 C:3301 8.82 -12.99 C:18 17.39 -15.17 C:17 22.34 -10.89 C:5 18.63 -13.02 C:4 17.39 -13.74 C:13 21.14 -7.23 C:3 16.13 -13.02 C:12 21.12 -8.66 C:3005 12.49 -10.90 C:3001 13.70 -13.01 C:3004 11.26 -11.60 C:3002 12.48 -13.70 C:3003 11.26 -13.00 C:8 21.12 -11.58 C:10 18.63 -11.58 C:9 19.86 -10.86 49 1 -1 50 2 -1 3 24 1 4 33 1 5 34 1 6 35 1 7 36 1 51 8 -2 9 33 2 10 34 2 11 35 2 12 36 2 13 37 2 14 38 2 15 16 2 15 32 1 16 41 1 17 32 1 17 41 2 18 20 1 18 39 1 19 21 1 19 42 1 20 49 1 21 50 1 22 25 1 44 22 -1 23 43 1 23 51 1 24 37 1 25 33 1 26 34 1 46 26 -2 27 35 1 47 27 -2 28 36 1 48 28 -1 29 38 1 29 43 1 42 30 -2 45 30 -1 31 44 1 31 45 1 37 40 1 38 49 1 39 40 2 39 50 1 40 42 1 43 41 -2 44 46 1 45 47 1 46 48 1 47 48 1 49 51 1 50 51 1', '51 55 H 21.12 -10.67 H 18.63 -10.65 C 16.18 -17.27 C 14.94 -6.68 C 8.79 -8.82 C 11.26 -17.22 C 7.60 -13.68 C 19.86 -12.28 O 12.52 -6.68 O 11.22 -8.80 O 10.07 -15.11 O 8.80 -11.59 O 18.59 -15.89 O 23.56 -11.60 C 21.87 -5.06 C 22.29 -6.42 C 20.00 -6.39 C 19.86 -13.74 C 16.13 -11.58 C 21.12 -13.02 C 17.39 -10.86 C 12.50 -9.49 C 19.86 -9.40 O 16.18 -15.87 O 13.73 -8.78 O 10.02 -10.91 O 12.49 -15.11 O 10.02 -13.70 O 22.35 -9.45 O 14.91 -13.71 O 13.70 -11.57 O 20.46 -5.04 C 13.73 -7.38 C 10.01 -9.51 C 11.28 -15.82 C 8.82 -12.99 C 17.39 -15.17 C 22.34 -10.89 C 18.63 -13.02 C 17.39 -13.74 C 21.14 -7.23 C 16.13 -13.02 C 21.12 -8.66 C 12.49 -10.90 C 13.70 -13.01 C 11.26 -11.60 C 12.48 -13.70 C 11.26 -13.00 C 21.12 -11.58 C 18.63 -11.58 C 19.86 -10.86 49 1 -1 50 2 -1 3 24 1 4 33 1 5 34 1 6 35 1 7 36 1 51 8 -2 9 33 2 10 34 2 11 35 2 12 36 2 13 37 2 14 38 2 15 16 2 15 32 1 16 41 1 17 32 1 17 41 2 18 20 1 18 39 1 19 21 1 19 42 1 20 49 1 21 50 1 22 25 1 44 22 -1 23 43 1 23 51 1 24 37 1 25 33 1 26 34 1 46 26 -2 27 35 1 47 27 -2 28 36 1 48 28 -1 29 38 1 29 43 1 42 30 -2 45 30 -1 31 44 1 31 45 1 37 40 1 38 49 1 39 40 2 39 50 1 40 42 1 43 41 -2 44 46 1 45 47 1 46 48 1 47 48 1 49 51 1 50 51 1', '51 55 H 21.12 -10.67 H 18.63 -10.65 C:52 16.18 -17.27 C:21 14.94 -6.68 C:21 8.79 -8.82 C:21 11.26 -17.22 C:21 7.60 -13.68 C:21 19.86 -12.28 O 12.52 -6.68 O 11.22 -8.80 O 10.07 -15.11 O 8.80 -11.59 O 18.59 -15.89 O 23.56 -11.60 C:40 21.87 -5.06 C:9 22.29 -6.42 C:44 20.00 -6.39 C:30 19.86 -13.74 C:27 16.13 -11.58 C:22 21.12 -13.02 C:18 17.39 -10.86 C:62 12.50 -9.49 C:43 19.86 -9.40 O 16.18 -15.87 O 13.73 -8.78 O 10.02 -10.91 O 12.49 -15.11 O 10.02 -13.70 O 22.35 -9.45 O 14.91 -13.71 O 13.70 -11.57 O 20.46 -5.04 C:171 13.73 -7.38 C:169 10.01 -9.51 C:169 11.28 -15.82 C:170 8.82 -12.99 C:68 17.39 -15.17 C:73 22.34 -10.89 C:29 18.63 -13.02 C:45 17.39 -13.74 C:24 21.14 -7.23 C:74 16.13 -13.02 C:71 21.12 -8.66 C:72 12.49 -10.90 C:100 13.70 -13.01 C:68 11.26 -11.60 C:72 12.48 -13.70 C:73 11.26 -13.00 C:47 21.12 -11.58 C:47 18.63 -11.58 C:39 19.86 -10.86 49 1 -1 50 2 -1 3 24 1 4 33 1 5 34 1 6 35 1 7 36 1 51 8 -2 9 33 2 10 34 2 11 35 2 12 36 2 13 37 2 14 38 2 15 16 2 15 32 1 16 41 1 17 32 1 17 41 2 18 20 1 18 39 1 19 21 1 19 42 1 20 49 1 21 50 1 22 25 1 44 22 -1 23 43 1 23 51 1 24 37 1 25 33 1 26 34 1 46 26 -2 27 35 1 47 27 -2 28 36 1 48 28 -1 29 38 1 29 43 1 42 30 -2 45 30 -1 31 44 1 31 45 1 37 40 1 38 49 1 39 40 2 39 50 1 40 42 1 43 41 -2 44 46 1 45 47 1 46 48 1 47 48 1 49 51 1 50 51 1', 'C34H42O15', 690.371, 'C', 'ph37_781_2a', 682, '', 'Clerodanes', '1', 1, NULL, NULL),
(675, 'Cordifoliside  C  tetraacetate ', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:10]14[CH2:1][CH2:2][CH2:3][C:4]([C:19](=O)O[CH3:19001])=[C:5]1[C@@H:6](O[C@@H:6001]2O[C@H:6005]([CH2:6006]O[C:6601]([CH3:6602])=O)[C@@H:6004](O[C:6401]([CH3:6402])=O)[C@H:6003](O[C:6301]([CH3:6302])=O)[C@H:6002]2O[C:6201]([CH3:6202])=O)[CH2:7][C@@:8]5([H])[C:17](=O)O[C@H:12]([c:13]3[cH:14][cH:15]o[cH:16]3)[CH2:11][C@@:9]45[CH3:20]', '[H][C@@]14CCCC(C(=O)OC)=C1[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C[C@@]5([H])C(=O)O[C@H](c3ccoc3)C[C@@]45C', '[H][C@@:39]14[CH2:18][CH2:22][CH2:28][C:145]([C:168](=O)O[CH3:51])=[C:129]1[C@@H:73](O[C@@H:99]2O[C@H:72]([CH2:62]O[C:171]([CH3:21])=O)[C@@H:68](O[C:169]([CH3:21])=O)[C@H:73](O[C:170]([CH3:21])=O)[C@H:72]2O[C:169]([CH3:21])=O)[CH2:27][C@@:50]5([H])[C:171](=O)O[C@H:70]([c:125]3[cH:108][cH:140]o[cH:144]3)[CH2:40][C@@:39]45[CH3:24]', '51 55 H 12.59 -8.55 H 15.07 -8.57 C:19001 10.12 -15.20 C:6602 21.09 -11.68 C:6402 21.09 -15.76 C:6202 12.65 -18.01 C:6302 17.45 -19.34 C:20 13.81 -10.20 O 19.89 -9.54 O 19.88 -13.68 O 15.08 -17.94 O 18.66 -17.24 O 12.54 -13.82 O 17.54 -9.51 C:15 15.83 -3.00 C:14 16.25 -4.36 C:16 13.95 -4.33 C:2 10.07 -9.48 C:3 10.07 -10.94 C:1 11.33 -8.76 C:6006 18.63 -13.01 C:7 15.07 -10.94 C:11 13.81 -7.32 O 10.12 -13.80 O 18.67 -11.61 O 18.67 -15.80 O 13.81 -15.88 O 16.24 -17.24 O 16.30 -7.40 O 13.77 -13.08 O 16.19 -13.04 O 14.41 -2.98 C:6601 19.90 -10.94 C:6401 19.87 -15.08 C:6201 13.85 -17.28 C:6301 17.45 -17.94 C:19 11.33 -13.10 C:17 16.30 -8.79 C:4 11.33 -11.66 C:5 12.59 -10.94 C:13 15.09 -5.17 C:6 13.81 -11.66 C:12 15.07 -6.59 C:6005 17.44 -13.72 C:6001 14.99 -13.76 C:6004 17.44 -15.12 C:6002 15.00 -15.16 C:6003 16.24 -15.84 C:10 12.59 -9.48 C:8 15.07 -9.48 C:9 13.81 -8.76 49 1 -2 50 2 -1 3 24 1 4 33 1 5 34 1 6 35 1 7 36 1 51 8 -1 9 33 2 10 34 2 11 35 2 12 36 2 13 37 2 14 38 2 15 16 2 15 32 1 16 41 1 17 32 1 17 41 2 18 19 1 18 20 1 19 39 1 20 49 1 21 25 1 44 21 -2 22 42 1 22 50 1 23 43 1 23 51 1 24 37 1 25 33 1 26 34 1 46 26 -1 27 35 1 47 27 -1 28 36 1 48 28 -2 29 38 1 29 43 1 42 30 -2 45 30 -2 31 44 1 31 45 1 37 39 1 38 50 1 39 40 2 40 42 1 40 49 1 43 41 -1 44 46 1 45 47 1 46 48 1 47 48 1 49 51 1 50 51 1', '51 55 H 12.59 -8.55 H 15.07 -8.57 C 10.12 -15.20 C 21.09 -11.68 C 21.09 -15.76 C 12.65 -18.01 C 17.45 -19.34 C 13.81 -10.20 O 19.89 -9.54 O 19.88 -13.68 O 15.08 -17.94 O 18.66 -17.24 O 12.54 -13.82 O 17.54 -9.51 C 15.83 -3.00 C 16.25 -4.36 C 13.95 -4.33 C 10.07 -9.48 C 10.07 -10.94 C 11.33 -8.76 C 18.63 -13.01 C 15.07 -10.94 C 13.81 -7.32 O 10.12 -13.80 O 18.67 -11.61 O 18.67 -15.80 O 13.81 -15.88 O 16.24 -17.24 O 16.30 -7.40 O 13.77 -13.08 O 16.19 -13.04 O 14.41 -2.98 C 19.90 -10.94 C 19.87 -15.08 C 13.85 -17.28 C 17.45 -17.94 C 11.33 -13.10 C 16.30 -8.79 C 11.33 -11.66 C 12.59 -10.94 C 15.09 -5.17 C 13.81 -11.66 C 15.07 -6.59 C 17.44 -13.72 C 14.99 -13.76 C 17.44 -15.12 C 15.00 -15.16 C 16.24 -15.84 C 12.59 -9.48 C 15.07 -9.48 C 13.81 -8.76 49 1 -2 50 2 -1 3 24 1 4 33 1 5 34 1 6 35 1 7 36 1 51 8 -1 9 33 2 10 34 2 11 35 2 12 36 2 13 37 2 14 38 2 15 16 2 15 32 1 16 41 1 17 32 1 17 41 2 18 19 1 18 20 1 19 39 1 20 49 1 21 25 1 44 21 -2 22 42 1 22 50 1 23 43 1 23 51 1 24 37 1 25 33 1 26 34 1 46 26 -1 27 35 1 47 27 -1 28 36 1 48 28 -2 29 38 1 29 43 1 42 30 -2 45 30 -2 31 44 1 31 45 1 37 39 1 38 50 1 39 40 2 40 42 1 40 49 1 43 41 -1 44 46 1 45 47 1 46 48 1 47 48 1 49 51 1 50 51 1', '51 55 H 12.59 -8.55 H 15.07 -8.57 C:51 10.12 -15.20 C:21 21.09 -11.68 C:21 21.09 -15.76 C:21 12.65 -18.01 C:21 17.45 -19.34 C:24 13.81 -10.20 O 19.89 -9.54 O 19.88 -13.68 O 15.08 -17.94 O 18.66 -17.24 O 12.54 -13.82 O 17.54 -9.51 C:140 15.83 -3.00 C:108 16.25 -4.36 C:144 13.95 -4.33 C:22 10.07 -9.48 C:28 10.07 -10.94 C:18 11.33 -8.76 C:62 18.63 -13.01 C:27 15.07 -10.94 C:40 13.81 -7.32 O 10.12 -13.80 O 18.67 -11.61 O 18.67 -15.80 O 13.81 -15.88 O 16.24 -17.24 O 16.30 -7.40 O 13.77 -13.08 O 16.19 -13.04 O 14.41 -2.98 C:171 19.90 -10.94 C:169 19.87 -15.08 C:169 13.85 -17.28 C:170 17.45 -17.94 C:168 11.33 -13.10 C:171 16.30 -8.79 C:145 11.33 -11.66 C:129 12.59 -10.94 C:125 15.09 -5.17 C:73 13.81 -11.66 C:70 15.07 -6.59 C:72 17.44 -13.72 C:99 14.99 -13.76 C:68 17.44 -15.12 C:72 15.00 -15.16 C:73 16.24 -15.84 C:39 12.59 -9.48 C:50 15.07 -9.48 C:39 13.81 -8.76 49 1 -2 50 2 -1 3 24 1 4 33 1 5 34 1 6 35 1 7 36 1 51 8 -1 9 33 2 10 34 2 11 35 2 12 36 2 13 37 2 14 38 2 15 16 2 15 32 1 16 41 1 17 32 1 17 41 2 18 19 1 18 20 1 19 39 1 20 49 1 21 25 1 44 21 -2 22 42 1 22 50 1 23 43 1 23 51 1 24 37 1 25 33 1 26 34 1 46 26 -1 27 35 1 47 27 -1 28 36 1 48 28 -2 29 38 1 29 43 1 42 30 -2 45 30 -2 31 44 1 31 45 1 37 39 1 38 50 1 39 40 2 40 42 1 40 49 1 43 41 -1 44 46 1 45 47 1 46 48 1 47 48 1 49 51 1 50 51 1', 'C34H42O15', 690.371, 'C', 'ph37_781_3a', 682, '', 'ent-Clerodanes', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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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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(719, 'Rediocide D', '', 'Terpenoids', 'Diterpenoids', 'Daphnanes', '[H][C@:110]1%11[CH2:111][CH2:112][C@:107]([H])([CH2:108][CH2:109]1)[C@@H:106](O[C:106001](=O)[c:106002]2[cH:106007][cH:106006][cH:106005][cH:106004][cH:106003]2)[C@@H:105]3O[C@@H:104]3[CH:103]=[CH:102][C:101](=O)O[C@H:3]4[C@@H:2]([CH3:19])[CH2:1][C@:10]7([H])[C@:4]4(O)[C@H:5](O)[C@@:6]5([CH3:20])O[C@H:7]5[C@@:8]8([H])[C@H:14]%10O[C:9001]9([c:9002]6[cH:9003][cH:9004][cH:9005][cH:9006][cH:9007]6)O[C@H:12]([C@@H:11]([CH3:18])[C@:9]78O9)[C@@:13]%10(O)[C@:15]([CH3:17])(O)[CH2:16]%11', '[H][C@]1%11CC[C@]([H])(CC1)[C@@H](OC(=O)c2ccccc2)[C@@H]3O[C@@H]3C=CC(=O)O[C@H]4[C@@H](C)C[C@]7([H])[C@]4(O)[C@H](O)[C@@]5(C)O[C@H]5[C@@]8([H])[C@H]%10OC9(c6ccccc6)O[C@H]([C@@H](C)[C@]78O9)[C@@]%10(O)[C@](C)(O)C%11', 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