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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(465, 'Triacetylbaclinicacid', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][CH:3]=[C:4]([C:18](=O)O)[CH2:5][C@@:6]1([CH3:19])[CH2:7][C@@H:8]([CH3:17])[C@@:9]2([CH2:11][CH2:12][C:13](=[CH:14][CH2:15]O[C:15001]([CH3:15002])=O)[CH2:16]O[C:16001]([CH3:16002])=O)[CH2:20]O[C:20001]([CH3:20002])=O', '[H][C@]12CCC=C(C(=O)O)C[C@@]1(C)C[C@@H](C)[C@@]2(CCC(=CCOC(C)=O)COC(C)=O)COC(C)=O', '[H][C@:47]12[CH2:17][CH2:27][CH:143]=[C:136]([C:172](=O)O)[CH2:34][C@@:39]1([CH3:16])[CH2:27][C@@H:36]([CH3:18])[C@@:41]2([CH2:37][CH2:28][C:140](=[CH:124][CH2:60]O[C:171]([CH3:21])=O)[CH2:62]O[C:171]([CH3:21])=O)[CH2:68]O[C:171]([CH3:21])=O', '35 36 H 14.90 -12.32 C:15002 16.26 -4.52 C:16002 17.47 -5.22 C:20002 21.02 -11.94 C:17 18.50 -14.10 C:19 14.90 -16.22 O 13.83 -4.52 O 18.67 -7.32 O 19.40 -10.13 O 12.01 -17.76 O 10.12 -16.25 C:3 11.78 -14.10 C:14 13.82 -8.72 C:2 12.39 -12.80 C:15 13.82 -7.32 C:12 15.04 -10.83 C:16 16.25 -8.72 C:1 13.79 -12.49 C:11 16.25 -11.53 C:20 17.32 -11.99 C:5 13.79 -15.69 C:7 16.25 -15.25 O 15.04 -6.62 O 16.25 -7.32 O 18.65 -12.43 C:15001 15.04 -5.22 C:16001 17.47 -6.62 C:20001 19.69 -11.50 C:18 11.51 -16.47 C:13 15.04 -9.42 C:4 12.39 -15.38 C:8 17.10 -14.10 C:6 14.90 -14.82 C:10 14.90 -13.36 C:9 16.25 -12.93 34 1 -1 2 26 1 3 27 1 4 28 1 32 5 -2 33 6 -1 7 26 2 8 27 2 9 28 2 10 29 2 11 29 1 12 14 1 12 31 2 13 15 1 13 30 2 14 18 1 15 23 1 16 19 1 16 30 1 17 24 1 17 30 1 18 34 1 19 35 1 20 25 1 35 20 -2 21 31 1 21 33 1 22 32 1 22 33 1 23 26 1 24 27 1 25 28 1 29 31 1 32 35 1 33 34 1 34 35 1', '35 36 H 14.90 -12.32 C 16.26 -4.52 C 17.47 -5.22 C 21.02 -11.94 C 18.50 -14.10 C 14.90 -16.22 O 13.83 -4.52 O 18.67 -7.32 O 19.40 -10.13 O 12.01 -17.76 O 10.12 -16.25 C 11.78 -14.10 C 13.82 -8.72 C 12.39 -12.80 C 13.82 -7.32 C 15.04 -10.83 C 16.25 -8.72 C 13.79 -12.49 C 16.25 -11.53 C 17.32 -11.99 C 13.79 -15.69 C 16.25 -15.25 O 15.04 -6.62 O 16.25 -7.32 O 18.65 -12.43 C 15.04 -5.22 C 17.47 -6.62 C 19.69 -11.50 C 11.51 -16.47 C 15.04 -9.42 C 12.39 -15.38 C 17.10 -14.10 C 14.90 -14.82 C 14.90 -13.36 C 16.25 -12.93 34 1 -1 2 26 1 3 27 1 4 28 1 32 5 -2 33 6 -1 7 26 2 8 27 2 9 28 2 10 29 2 11 29 1 12 14 1 12 31 2 13 15 1 13 30 2 14 18 1 15 23 1 16 19 1 16 30 1 17 24 1 17 30 1 18 34 1 19 35 1 20 25 1 35 20 -2 21 31 1 21 33 1 22 32 1 22 33 1 23 26 1 24 27 1 25 28 1 29 31 1 32 35 1 33 34 1 34 35 1', '35 36 H 14.90 -12.32 C:21 16.26 -4.52 C:21 17.47 -5.22 C:21 21.02 -11.94 C:18 18.50 -14.10 C:16 14.90 -16.22 O 13.83 -4.52 O 18.67 -7.32 O 19.40 -10.13 O 12.01 -17.76 O 10.12 -16.25 C:143 11.78 -14.10 C:124 13.82 -8.72 C:27 12.39 -12.80 C:60 13.82 -7.32 C:28 15.04 -10.83 C:62 16.25 -8.72 C:17 13.79 -12.49 C:37 16.25 -11.53 C:68 17.32 -11.99 C:34 13.79 -15.69 C:27 16.25 -15.25 O 15.04 -6.62 O 16.25 -7.32 O 18.65 -12.43 C:171 15.04 -5.22 C:171 17.47 -6.62 C:171 19.69 -11.50 C:172 11.51 -16.47 C:140 15.04 -9.42 C:136 12.39 -15.38 C:36 17.10 -14.10 C:39 14.90 -14.82 C:47 14.90 -13.36 C:41 16.25 -12.93 34 1 -1 2 26 1 3 27 1 4 28 1 32 5 -2 33 6 -1 7 26 2 8 27 2 9 28 2 10 29 2 11 29 1 12 14 1 12 31 2 13 15 1 13 30 2 14 18 1 15 23 1 16 19 1 16 30 1 17 24 1 17 30 1 18 34 1 19 35 1 20 25 1 35 20 -2 21 31 1 21 33 1 22 32 1 22 33 1 23 26 1 24 27 1 25 28 1 29 31 1 32 35 1 33 34 1 34 35 1', 'C26H38O8', 478.281, 'C', 'ph_41_1123_4a', 1431, '', '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
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(480, '6-Deacetyl-teucrolivin A', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[CH3:19002][C:19001](=O)O[CH2:19][C@@:5]34[C@@H:6](O)[CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][C@:12](O)([c:13]1[cH:14][cH:15]o[cH:16]1)O[C@@:10]23[CH2:1][CH2:2][C:3](=O)[C@:4]45[CH2:18]O5', 'CC(=O)OC[C@@]34[C@@H](O)C[C@@H](C)[C@]2(C)C[C@](O)(c1ccoc1)O[C@@]23CCC(=O)[C@]45CO5', '[CH3:20][C:170](=O)O[CH2:61][C@@:49]34[C@@H:69](O)[CH2:34][C@@H:34]([CH3:16])[C@:49]2([CH3:15])[CH2:51][C@:101](O)([c:132]1[cH:108][cH:144]o[cH:138]1)O[C@@:90]23[CH2:28][CH2:36][C:204](=O)[C@:64]45[CH2:53]O5', '30 34 C:19002 15.48 -17.52 C:17 19.15 -10.34 C:20 17.88 -9.53 O 13.65 -15.84 O 11.96 -13.10 O 16.72 -14.51 O 14.10 -7.90 C:15 16.17 -4.82 C:14 16.58 -6.13 C:16 14.33 -6.11 C:2 13.21 -11.03 C:1 14.40 -10.36 C:19 15.59 -13.75 C:18 14.40 -14.42 C:7 17.92 -12.38 C:11 16.71 -8.99 O 16.03 -15.11 O 13.14 -13.74 O 14.73 -9.74 O 14.77 -4.80 C:19001 15.05 -16.15 C:3 13.21 -12.38 C:13 15.45 -6.94 C:8 17.92 -11.03 C:6 16.71 -13.07 C:12 15.43 -8.33 C:9 16.71 -10.36 C:4 14.40 -13.07 C:10 15.56 -11.03 C:5 15.56 -12.38 1 21 1 24 2 -2 27 3 -2 4 21 2 5 22 2 25 6 -2 26 7 -2 8 9 2 8 20 1 9 23 1 10 20 1 10 23 2 11 12 1 11 22 1 12 29 1 13 17 1 30 13 -2 14 18 1 28 14 -1 15 24 1 15 25 1 16 26 1 27 16 -1 17 21 1 28 18 -2 19 26 1 29 19 -1 22 28 1 26 23 -1 24 27 1 25 30 1 27 29 1 28 30 1 29 30 1', '30 34 C 15.48 -17.52 C 19.15 -10.34 C 17.88 -9.53 O 13.65 -15.84 O 11.96 -13.10 O 16.72 -14.51 O 14.10 -7.90 C 16.17 -4.82 C 16.58 -6.13 C 14.33 -6.11 C 13.21 -11.03 C 14.40 -10.36 C 15.59 -13.75 C 14.40 -14.42 C 17.92 -12.38 C 16.71 -8.99 O 16.03 -15.11 O 13.14 -13.74 O 14.73 -9.74 O 14.77 -4.80 C 15.05 -16.15 C 13.21 -12.38 C 15.45 -6.94 C 17.92 -11.03 C 16.71 -13.07 C 15.43 -8.33 C 16.71 -10.36 C 14.40 -13.07 C 15.56 -11.03 C 15.56 -12.38 1 21 1 24 2 -2 27 3 -2 4 21 2 5 22 2 25 6 -2 26 7 -2 8 9 2 8 20 1 9 23 1 10 20 1 10 23 2 11 12 1 11 22 1 12 29 1 13 17 1 30 13 -2 14 18 1 28 14 -1 15 24 1 15 25 1 16 26 1 27 16 -1 17 21 1 28 18 -2 19 26 1 29 19 -1 22 28 1 26 23 -1 24 27 1 25 30 1 27 29 1 28 30 1 29 30 1', '30 34 C:20 15.48 -17.52 C:16 19.15 -10.34 C:15 17.88 -9.53 O 13.65 -15.84 O 11.96 -13.10 O 16.72 -14.51 O 14.10 -7.90 C:144 16.17 -4.82 C:108 16.58 -6.13 C:138 14.33 -6.11 C:36 13.21 -11.03 C:28 14.40 -10.36 C:61 15.59 -13.75 C:53 14.40 -14.42 C:34 17.92 -12.38 C:51 16.71 -8.99 O 16.03 -15.11 O 13.14 -13.74 O 14.73 -9.74 O 14.77 -4.80 C:170 15.05 -16.15 C:204 13.21 -12.38 C:132 15.45 -6.94 C:34 17.92 -11.03 C:69 16.71 -13.07 C:101 15.43 -8.33 C:49 16.71 -10.36 C:64 14.40 -13.07 C:90 15.56 -11.03 C:49 15.56 -12.38 1 21 1 24 2 -2 27 3 -2 4 21 2 5 22 2 25 6 -2 26 7 -2 8 9 2 8 20 1 9 23 1 10 20 1 10 23 2 11 12 1 11 22 1 12 29 1 13 17 1 30 13 -2 14 18 1 28 14 -1 15 24 1 15 25 1 16 26 1 27 16 -1 17 21 1 28 18 -2 19 26 1 29 19 -1 22 28 1 26 23 -1 24 27 1 25 30 1 27 29 1 28 30 1 29 30 1', 'C22H28O8', 420.231, 'C', 'cpb04_1497_5', 254, '', '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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(482, '', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[CH3:19002][C:19001](=O)O[CH2:19][C@@:5]23[C@@H:6](O[C:6001]([CH3:6002])=O)[C:7](=O)[C@:8]([CH3:17])(O[C:8001]([CH3:8002])=O)[C@:9]([CH3:20])([CH2:11][CH2:12][c:13]1[cH:14][cH:15]o[cH:16]1)[C@@:10]2(O)[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]34[CH2:18]O4', 'CC(=O)OC[C@@]23[C@@H](OC(C)=O)C(=O)[C@](C)(OC(C)=O)[C@](C)(CCc1ccoc1)[C@@]2(O)CC[C@H](OC(C)=O)[C@]34CO4', '[CH3:21][C:168](=O)O[CH2:63][C@@:56]23[C@@H:70](O[C:170]([CH3:21])=O)[C:199](=O)[C@:92]([CH3:16])(O[C:169]([CH3:21])=O)[C@:51]([CH3:16])([CH2:32][CH2:22][c:124]1[cH:111][cH:143]o[cH:139]1)[C@@:83]2(O)[CH2:28][CH2:25][C@H:66](O[C:171]([CH3:21])=O)[C@:63]34[CH2:46]O4', '40 43 C:19002 15.32 -17.57 C:3002 9.53 -13.18 C:6002 18.01 -16.70 C:8002 21.65 -11.74 C:17 19.25 -10.36 C:20 17.86 -9.44 O 13.63 -15.87 O 10.75 -11.10 O 19.18 -14.64 O 20.44 -9.68 O 19.25 -13.17 O 15.59 -9.69 C:15 18.74 -4.70 C:14 19.17 -6.03 C:16 16.92 -6.03 C:12 18.04 -8.24 C:2 13.15 -11.08 C:11 16.80 -8.95 C:1 14.37 -10.36 C:19 15.62 -13.90 C:18 14.37 -14.60 O 15.96 -15.24 O 13.17 -13.89 O 11.95 -13.18 O 16.77 -14.59 O 19.24 -11.77 O 17.34 -4.70 C:19001 14.97 -16.23 C:3001 10.74 -12.49 C:6001 17.96 -15.31 C:8001 20.44 -11.07 C:7 18.04 -12.49 C:13 18.04 -6.84 C:3 13.15 -12.49 C:6 16.80 -13.19 C:8 18.04 -11.08 C:9 16.80 -10.36 C:10 15.59 -11.08 C:4 14.37 -13.19 C:5 15.59 -12.49 1 28 1 2 29 1 3 30 1 4 31 1 36 5 -2 37 6 -2 7 28 2 8 29 2 9 30 2 10 31 2 11 32 2 38 12 -1 13 14 2 13 27 1 14 33 1 15 27 1 15 33 2 16 18 1 16 33 1 17 19 1 17 34 1 18 37 1 19 38 1 20 22 1 40 20 -2 21 23 1 39 21 -1 22 28 1 39 23 -2 24 29 1 34 24 -1 25 30 1 35 25 -2 26 31 1 36 26 -1 32 35 1 32 36 1 34 39 1 35 40 1 36 37 1 37 38 1 38 40 1 39 40 1', '40 43 C 15.32 -17.57 C 9.53 -13.18 C 18.01 -16.70 C 21.65 -11.74 C 19.25 -10.36 C 17.86 -9.44 O 13.63 -15.87 O 10.75 -11.10 O 19.18 -14.64 O 20.44 -9.68 O 19.25 -13.17 O 15.59 -9.69 C 18.74 -4.70 C 19.17 -6.03 C 16.92 -6.03 C 18.04 -8.24 C 13.15 -11.08 C 16.80 -8.95 C 14.37 -10.36 C 15.62 -13.90 C 14.37 -14.60 O 15.96 -15.24 O 13.17 -13.89 O 11.95 -13.18 O 16.77 -14.59 O 19.24 -11.77 O 17.34 -4.70 C 14.97 -16.23 C 10.74 -12.49 C 17.96 -15.31 C 20.44 -11.07 C 18.04 -12.49 C 18.04 -6.84 C 13.15 -12.49 C 16.80 -13.19 C 18.04 -11.08 C 16.80 -10.36 C 15.59 -11.08 C 14.37 -13.19 C 15.59 -12.49 1 28 1 2 29 1 3 30 1 4 31 1 36 5 -2 37 6 -2 7 28 2 8 29 2 9 30 2 10 31 2 11 32 2 38 12 -1 13 14 2 13 27 1 14 33 1 15 27 1 15 33 2 16 18 1 16 33 1 17 19 1 17 34 1 18 37 1 19 38 1 20 22 1 40 20 -2 21 23 1 39 21 -1 22 28 1 39 23 -2 24 29 1 34 24 -1 25 30 1 35 25 -2 26 31 1 36 26 -1 32 35 1 32 36 1 34 39 1 35 40 1 36 37 1 37 38 1 38 40 1 39 40 1', '40 43 C:21 15.32 -17.57 C:21 9.53 -13.18 C:21 18.01 -16.70 C:21 21.65 -11.74 C:16 19.25 -10.36 C:16 17.86 -9.44 O 13.63 -15.87 O 10.75 -11.10 O 19.18 -14.64 O 20.44 -9.68 O 19.25 -13.17 O 15.59 -9.69 C:143 18.74 -4.70 C:111 19.17 -6.03 C:139 16.92 -6.03 C:22 18.04 -8.24 C:25 13.15 -11.08 C:32 16.80 -8.95 C:28 14.37 -10.36 C:63 15.62 -13.90 C:46 14.37 -14.60 O 15.96 -15.24 O 13.17 -13.89 O 11.95 -13.18 O 16.77 -14.59 O 19.24 -11.77 O 17.34 -4.70 C:168 14.97 -16.23 C:171 10.74 -12.49 C:170 17.96 -15.31 C:169 20.44 -11.07 C:199 18.04 -12.49 C:124 18.04 -6.84 C:66 13.15 -12.49 C:70 16.80 -13.19 C:92 18.04 -11.08 C:51 16.80 -10.36 C:83 15.59 -11.08 C:63 14.37 -13.19 C:56 15.59 -12.49 1 28 1 2 29 1 3 30 1 4 31 1 36 5 -2 37 6 -2 7 28 2 8 29 2 9 30 2 10 31 2 11 32 2 38 12 -1 13 14 2 13 27 1 14 33 1 15 27 1 15 33 2 16 18 1 16 33 1 17 19 1 17 34 1 18 37 1 19 38 1 20 22 1 40 20 -2 21 23 1 39 21 -1 22 28 1 39 23 -2 24 29 1 34 24 -1 25 30 1 35 25 -2 26 31 1 36 26 -1 32 35 1 32 36 1 34 39 1 35 40 1 36 37 1 37 38 1 38 40 1 39 40 1', 'C28H36O12', 564.292, 'C', 'cpb04_1497_7', 254, '', '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
(497, 'Kinalborin A', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]23[CH2:1][CH2:2][CH:3]=[C:4]1[C:18](=O)O[CH2:19][C@:5]12[C:6](=O)[CH2:7][C@:8]([CH3:17])(O)[C@:9]35[CH2:11][C@@H:12]([c:13]4[cH:14][cH:15]o[cH:16]4)O[C:20]5=O', '[H][C@]23CCC=C1C(=O)OC[C@]12C(=O)C[C@](C)(O)[C@]35C[C@@H](c4ccoc4)OC5=O', '[H][C@:45]23[CH2:21][CH2:27][CH:137]=[C:133]1[C:168](=O)O[CH2:71][C@:59]12[C:206](=O)[CH2:50][C@:77]([CH3:25])(O)[C@:56]35[CH2:39][C@@H:72]([c:126]4[cH:109][cH:145]o[cH:141]4)O[C:178]5=O', '28 32 H 14.98 -11.09 C:17 18.67 -11.39 O 12.54 -16.35 O 16.18 -15.64 O 18.65 -10.92 O 18.66 -12.77 C:3 12.51 -13.52 C:15 13.85 -5.96 C:14 15.01 -6.76 C:16 13.19 -8.14 C:2 12.51 -12.09 C:1 13.75 -11.39 C:19 15.01 -14.95 C:7 17.44 -13.52 C:11 15.05 -10.58 O 14.95 -16.36 O 16.85 -9.20 O 12.72 -6.81 C:18 13.75 -15.65 C:6 16.20 -14.24 C:20 17.30 -10.53 C:4 13.75 -14.24 C:13 14.59 -8.11 C:12 15.45 -9.23 C:8 17.44 -12.09 C:10 14.98 -12.09 C:5 14.98 -13.52 C:9 16.20 -11.39 26 1 -1 25 2 -2 3 19 2 4 20 2 5 21 2 25 6 -1 7 11 1 7 22 2 8 9 2 8 18 1 9 23 1 10 18 1 10 23 2 11 12 1 12 26 1 13 16 1 27 13 -2 14 20 1 14 25 1 15 24 1 28 15 -1 16 19 1 17 21 1 17 24 1 19 22 1 20 27 1 28 21 -2 22 27 1 24 23 -1 25 28 1 26 27 1 26 28 1', '28 32 H 14.98 -11.09 C 18.67 -11.39 O 12.54 -16.35 O 16.18 -15.64 O 18.65 -10.92 O 18.66 -12.77 C 12.51 -13.52 C 13.85 -5.96 C 15.01 -6.76 C 13.19 -8.14 C 12.51 -12.09 C 13.75 -11.39 C 15.01 -14.95 C 17.44 -13.52 C 15.05 -10.58 O 14.95 -16.36 O 16.85 -9.20 O 12.72 -6.81 C 13.75 -15.65 C 16.20 -14.24 C 17.30 -10.53 C 13.75 -14.24 C 14.59 -8.11 C 15.45 -9.23 C 17.44 -12.09 C 14.98 -12.09 C 14.98 -13.52 C 16.20 -11.39 26 1 -1 25 2 -2 3 19 2 4 20 2 5 21 2 25 6 -1 7 11 1 7 22 2 8 9 2 8 18 1 9 23 1 10 18 1 10 23 2 11 12 1 12 26 1 13 16 1 27 13 -2 14 20 1 14 25 1 15 24 1 28 15 -1 16 19 1 17 21 1 17 24 1 19 22 1 20 27 1 28 21 -2 22 27 1 24 23 -1 25 28 1 26 27 1 26 28 1', '28 32 H 14.98 -11.09 C:25 18.67 -11.39 O 12.54 -16.35 O 16.18 -15.64 O 18.65 -10.92 O 18.66 -12.77 C:137 12.51 -13.52 C:145 13.85 -5.96 C:109 15.01 -6.76 C:141 13.19 -8.14 C:27 12.51 -12.09 C:21 13.75 -11.39 C:71 15.01 -14.95 C:50 17.44 -13.52 C:39 15.05 -10.58 O 14.95 -16.36 O 16.85 -9.20 O 12.72 -6.81 C:168 13.75 -15.65 C:206 16.20 -14.24 C:178 17.30 -10.53 C:133 13.75 -14.24 C:126 14.59 -8.11 C:72 15.45 -9.23 C:77 17.44 -12.09 C:45 14.98 -12.09 C:59 14.98 -13.52 C:56 16.20 -11.39 26 1 -1 25 2 -2 3 19 2 4 20 2 5 21 2 25 6 -1 7 11 1 7 22 2 8 9 2 8 18 1 9 23 1 10 18 1 10 23 2 11 12 1 12 26 1 13 16 1 27 13 -2 14 20 1 14 25 1 15 24 1 28 15 -1 16 19 1 17 21 1 17 24 1 19 22 1 20 27 1 28 21 -2 22 27 1 24 23 -1 25 28 1 26 27 1 26 28 1', 'C20H20O7', 372.218, 'P', 'hca02_2547_1', 508, '', 'Clerodanes', '1', 1, NULL, NULL),
(498, 'Kinalborin B', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]23[CH2:1][CH2:2][CH:3]=[C:4]1[C:18](=O)O[CH2:19][C@:5]12[C@H:6](O)[CH2:7][C@:8]([CH3:17])(O)[C@:9]35[CH2:11][C@@H:12]([c:13]4[cH:14][cH:15]o[cH:16]4)O[C:20]5=O', '[H][C@]23CCC=C1C(=O)OC[C@]12[C@H](O)C[C@](C)(O)[C@]35C[C@@H](c4ccoc4)OC5=O', '[H][C@:39]23[CH2:21][CH2:28][CH:140]=[C:135]1[C:169](=O)O[CH2:72][C@:51]12[C@H:70](O)[CH2:37][C@:77]([CH3:25])(O)[C@:56]35[CH2:39][C@@H:72]([c:125]4[cH:108][cH:144]o[cH:140]4)O[C:178]5=O', '28 32 H 14.97 -11.09 C:17 18.66 -11.39 O 12.53 -16.35 O 18.64 -10.92 O 16.17 -15.64 O 18.65 -12.77 C:3 12.50 -13.52 C:15 13.84 -5.96 C:14 15.00 -6.76 C:16 13.18 -8.14 C:2 12.50 -12.09 C:1 13.74 -11.39 C:19 15.00 -14.95 C:7 17.43 -13.52 C:11 15.04 -10.58 O 14.94 -16.36 O 16.84 -9.20 O 12.71 -6.81 C:18 13.74 -15.65 C:20 17.29 -10.53 C:4 13.74 -14.24 C:13 14.58 -8.11 C:6 16.19 -14.24 C:12 15.44 -9.23 C:8 17.43 -12.09 C:10 14.97 -12.09 C:5 14.97 -13.52 C:9 16.19 -11.39 26 1 -1 25 2 -2 3 19 2 4 20 2 23 5 -1 25 6 -1 7 11 1 7 21 2 8 9 2 8 18 1 9 22 1 10 18 1 10 22 2 11 12 1 12 26 1 13 16 1 27 13 -2 14 23 1 14 25 1 15 24 1 28 15 -1 16 19 1 17 20 1 17 24 1 19 21 1 28 20 -2 21 27 1 24 22 -1 23 27 1 25 28 1 26 27 1 26 28 1', '28 32 H 14.97 -11.09 C 18.66 -11.39 O 12.53 -16.35 O 18.64 -10.92 O 16.17 -15.64 O 18.65 -12.77 C 12.50 -13.52 C 13.84 -5.96 C 15.00 -6.76 C 13.18 -8.14 C 12.50 -12.09 C 13.74 -11.39 C 15.00 -14.95 C 17.43 -13.52 C 15.04 -10.58 O 14.94 -16.36 O 16.84 -9.20 O 12.71 -6.81 C 13.74 -15.65 C 17.29 -10.53 C 13.74 -14.24 C 14.58 -8.11 C 16.19 -14.24 C 15.44 -9.23 C 17.43 -12.09 C 14.97 -12.09 C 14.97 -13.52 C 16.19 -11.39 26 1 -1 25 2 -2 3 19 2 4 20 2 23 5 -1 25 6 -1 7 11 1 7 21 2 8 9 2 8 18 1 9 22 1 10 18 1 10 22 2 11 12 1 12 26 1 13 16 1 27 13 -2 14 23 1 14 25 1 15 24 1 28 15 -1 16 19 1 17 20 1 17 24 1 19 21 1 28 20 -2 21 27 1 24 22 -1 23 27 1 25 28 1 26 27 1 26 28 1', '28 32 H 14.97 -11.09 C:25 18.66 -11.39 O 12.53 -16.35 O 18.64 -10.92 O 16.17 -15.64 O 18.65 -12.77 C:140 12.50 -13.52 C:144 13.84 -5.96 C:108 15.00 -6.76 C:140 13.18 -8.14 C:28 12.50 -12.09 C:21 13.74 -11.39 C:72 15.00 -14.95 C:37 17.43 -13.52 C:39 15.04 -10.58 O 14.94 -16.36 O 16.84 -9.20 O 12.71 -6.81 C:169 13.74 -15.65 C:178 17.29 -10.53 C:135 13.74 -14.24 C:125 14.58 -8.11 C:70 16.19 -14.24 C:72 15.44 -9.23 C:77 17.43 -12.09 C:39 14.97 -12.09 C:51 14.97 -13.52 C:56 16.19 -11.39 26 1 -1 25 2 -2 3 19 2 4 20 2 23 5 -1 25 6 -1 7 11 1 7 21 2 8 9 2 8 18 1 9 22 1 10 18 1 10 22 2 11 12 1 12 26 1 13 16 1 27 13 -2 14 23 1 14 25 1 15 24 1 28 15 -1 16 19 1 17 20 1 17 24 1 19 21 1 28 20 -2 21 27 1 24 22 -1 23 27 1 25 28 1 26 27 1 26 28 1', 'C20H22O7', 374.218, 'C', 'hca02_2547_2', 508, '', 'Clerodanes', '1', 1, NULL, NULL),
(499, 'Kinalborin C', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:10]15[CH2:1][CH2:2][CH2:3][C@@H:4]4[C:18](=O)O[C@H:6]([CH2:7][C@@H:8]([CH3:17])[C@:9]13[CH2:11][C@@H:12]([c:13]2[cH:14][cH:15]o[cH:16]2)O[C:20]3=O)[C@@:5]45[CH2:19]O', '[H][C@@]15CCC[C@@H]4C(=O)O[C@H](C[C@@H](C)[C@]13C[C@@H](c2ccoc2)OC3=O)[C@@]45CO', '[H][C@@:47]15[CH2:20][CH2:21][CH2:24][C@@H:46]4[C:178](=O)O[C@H:78]([CH2:30][C@@H:34]([CH3:16])[C@:51]13[CH2:42][C@@H:72]([c:125]2[cH:108][cH:144]o[cH:140]2)O[C:178]3=O)[C@@:47]45[CH2:58]O', '27 31 H 15.01 -10.46 C:17 18.49 -10.74 O 12.72 -15.42 O 18.48 -10.30 O 15.77 -16.71 C:15 13.95 -5.62 C:14 15.04 -6.38 C:16 13.33 -7.68 C:2 12.69 -11.40 C:19 15.04 -15.51 C:3 12.69 -12.75 C:1 13.85 -10.74 C:7 17.33 -12.75 C:11 15.08 -9.98 O 16.15 -14.75 O 16.78 -8.68 O 12.88 -6.42 C:18 13.85 -14.76 C:20 17.20 -9.93 C:13 14.65 -7.65 C:8 17.33 -11.40 C:12 15.46 -8.70 C:6 16.17 -13.43 C:4 13.85 -13.43 C:10 15.01 -11.40 C:9 16.17 -10.74 C:5 15.01 -12.75 25 1 -1 21 2 -2 3 18 2 4 19 2 5 10 1 6 7 2 6 17 1 7 20 1 8 17 1 8 20 2 9 11 1 9 12 1 27 10 -2 11 24 1 12 25 1 13 21 1 13 23 1 14 22 1 26 14 -1 15 18 1 23 15 -1 16 19 1 16 22 1 24 18 -1 26 19 -2 22 20 -1 21 26 1 23 27 1 24 27 1 25 26 1 25 27 1', '27 31 H 15.01 -10.46 C 18.49 -10.74 O 12.72 -15.42 O 18.48 -10.30 O 15.77 -16.71 C 13.95 -5.62 C 15.04 -6.38 C 13.33 -7.68 C 12.69 -11.40 C 15.04 -15.51 C 12.69 -12.75 C 13.85 -10.74 C 17.33 -12.75 C 15.08 -9.98 O 16.15 -14.75 O 16.78 -8.68 O 12.88 -6.42 C 13.85 -14.76 C 17.20 -9.93 C 14.65 -7.65 C 17.33 -11.40 C 15.46 -8.70 C 16.17 -13.43 C 13.85 -13.43 C 15.01 -11.40 C 16.17 -10.74 C 15.01 -12.75 25 1 -1 21 2 -2 3 18 2 4 19 2 5 10 1 6 7 2 6 17 1 7 20 1 8 17 1 8 20 2 9 11 1 9 12 1 27 10 -2 11 24 1 12 25 1 13 21 1 13 23 1 14 22 1 26 14 -1 15 18 1 23 15 -1 16 19 1 16 22 1 24 18 -1 26 19 -2 22 20 -1 21 26 1 23 27 1 24 27 1 25 26 1 25 27 1', '27 31 H 15.01 -10.46 C:16 18.49 -10.74 O 12.72 -15.42 O 18.48 -10.30 O 15.77 -16.71 C:144 13.95 -5.62 C:108 15.04 -6.38 C:140 13.33 -7.68 C:21 12.69 -11.40 C:58 15.04 -15.51 C:24 12.69 -12.75 C:20 13.85 -10.74 C:30 17.33 -12.75 C:42 15.08 -9.98 O 16.15 -14.75 O 16.78 -8.68 O 12.88 -6.42 C:178 13.85 -14.76 C:178 17.20 -9.93 C:125 14.65 -7.65 C:34 17.33 -11.40 C:72 15.46 -8.70 C:78 16.17 -13.43 C:46 13.85 -13.43 C:47 15.01 -11.40 C:51 16.17 -10.74 C:47 15.01 -12.75 25 1 -1 21 2 -2 3 18 2 4 19 2 5 10 1 6 7 2 6 17 1 7 20 1 8 17 1 8 20 2 9 11 1 9 12 1 27 10 -2 11 24 1 12 25 1 13 21 1 13 23 1 14 22 1 26 14 -1 15 18 1 23 15 -1 16 19 1 16 22 1 24 18 -1 26 19 -2 22 20 -1 21 26 1 23 27 1 24 27 1 25 26 1 25 27 1', 'C20H24O6', 360.218, 'C', 'hca02_2547_3', 508, '', '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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(518, '', '3b-Hydroxyclerod-4(18)-en-15-oic Acid', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][C@H:3](O)[C:4](=[CH2:18])[C@:5]1([CH3:19])[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][CH2:12][CH:13]([CH3:16])[CH2:14][C:15](=O)O', '[H][C@]12CC[C@H](O)C(=C)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)CC(=O)O', '[H][C@:49]12[CH2:21][CH2:37][C@H:70](O)[C:162](=[CH2:100])[C@:41]1([CH3:22])[CH2:37][CH2:28][C@@H:37]([CH3:16])[C@:39]2([CH3:18])[CH2:36][CH2:30][CH:31]([CH3:20])[CH2:42][C:179](=O)O', '24 25 H 14.32 -10.84 C:18 13.09 -15.39 C:16 15.55 -6.88 C:17 18.01 -11.14 C:19 14.35 -14.69 C:20 16.61 -10.21 O 19.23 -9.00 O 20.45 -6.90 O 10.67 -13.97 C:12 16.79 -9.01 C:7 16.79 -13.26 C:2 11.88 -11.85 C:1 13.09 -11.14 C:6 15.55 -13.98 C:11 15.55 -9.72 C:14 18.01 -6.88 C:15 19.23 -7.60 C:4 13.09 -13.98 C:13 16.79 -7.60 C:8 16.79 -11.85 C:3 11.88 -13.26 C:10 14.32 -11.85 C:5 14.32 -13.26 C:9 15.55 -11.14 22 1 -1 2 18 2 3 19 1 20 4 -2 23 5 -2 24 6 -2 7 17 2 8 17 1 21 9 -1 10 15 1 10 19 1 11 14 1 11 20 1 12 13 1 12 21 1 13 22 1 14 23 1 15 24 1 16 17 1 16 19 1 18 21 1 18 23 1 20 24 1 22 23 1 22 24 1', '24 25 H 14.32 -10.84 C 13.09 -15.39 C 15.55 -6.88 C 18.01 -11.14 C 14.35 -14.69 C 16.61 -10.21 O 19.23 -9.00 O 20.45 -6.90 O 10.67 -13.97 C 16.79 -9.01 C 16.79 -13.26 C 11.88 -11.85 C 13.09 -11.14 C 15.55 -13.98 C 15.55 -9.72 C 18.01 -6.88 C 19.23 -7.60 C 13.09 -13.98 C 16.79 -7.60 C 16.79 -11.85 C 11.88 -13.26 C 14.32 -11.85 C 14.32 -13.26 C 15.55 -11.14 22 1 -1 2 18 2 3 19 1 20 4 -2 23 5 -2 24 6 -2 7 17 2 8 17 1 21 9 -1 10 15 1 10 19 1 11 14 1 11 20 1 12 13 1 12 21 1 13 22 1 14 23 1 15 24 1 16 17 1 16 19 1 18 21 1 18 23 1 20 24 1 22 23 1 22 24 1', '24 25 H 14.32 -10.84 C:100 13.09 -15.39 C:20 15.55 -6.88 C:16 18.01 -11.14 C:22 14.35 -14.69 C:18 16.61 -10.21 O 19.23 -9.00 O 20.45 -6.90 O 10.67 -13.97 C:30 16.79 -9.01 C:28 16.79 -13.26 C:37 11.88 -11.85 C:21 13.09 -11.14 C:37 15.55 -13.98 C:36 15.55 -9.72 C:42 18.01 -6.88 C:179 19.23 -7.60 C:162 13.09 -13.98 C:31 16.79 -7.60 C:37 16.79 -11.85 C:70 11.88 -13.26 C:49 14.32 -11.85 C:41 14.32 -13.26 C:39 15.55 -11.14 22 1 -1 2 18 2 3 19 1 20 4 -2 23 5 -2 24 6 -2 7 17 2 8 17 1 21 9 -1 10 15 1 10 19 1 11 14 1 11 20 1 12 13 1 12 21 1 13 22 1 14 23 1 15 24 1 16 17 1 16 19 1 18 21 1 18 23 1 20 24 1 22 23 1 22 24 1', 'C20H34O3', 322.22, 'C', 'hca03_3187_10', 850, '', 'Clerodanes', '1', 1, NULL, NULL),
(519, '', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][CH2:3][C:4](=[CH2:18])[C@:5]1([CH3:19])[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][CH2:12][CH:13]([CH3:16])[CH2:14][C:15](=O)O', '[H][C@]12CCCC(=C)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)CC(=O)O', '[H][C@:49]12[CH2:22][CH2:29][CH2:33][C:161](=[CH2:103])[C@:40]1([CH3:21])[CH2:37][CH2:28][C@@H:37]([CH3:16])[C@:39]2([CH3:18])[CH2:35][CH2:29][CH:31]([CH3:20])[CH2:41][C:179](=O)O', '23 24 H 14.32 -10.84 C:18 13.09 -15.39 C:16 15.55 -6.88 C:17 18.01 -11.14 C:19 14.35 -14.69 C:20 16.61 -10.21 O 19.23 -9.00 O 20.45 -6.90 C:2 11.88 -11.85 C:3 11.88 -13.26 C:12 16.79 -9.01 C:7 16.79 -13.26 C:1 13.09 -11.14 C:6 15.55 -13.98 C:11 15.55 -9.72 C:14 18.01 -6.88 C:4 13.09 -13.98 C:15 19.23 -7.60 C:13 16.79 -7.60 C:8 16.79 -11.85 C:10 14.32 -11.85 C:5 14.32 -13.26 C:9 15.55 -11.14 21 1 -1 2 17 2 3 19 1 20 4 -2 22 5 -2 23 6 -2 7 18 2 8 18 1 9 10 1 9 13 1 10 17 1 11 15 1 11 19 1 12 14 1 12 20 1 13 21 1 14 22 1 15 23 1 16 18 1 16 19 1 17 22 1 20 23 1 21 22 1 21 23 1', '23 24 H 14.32 -10.84 C 13.09 -15.39 C 15.55 -6.88 C 18.01 -11.14 C 14.35 -14.69 C 16.61 -10.21 O 19.23 -9.00 O 20.45 -6.90 C 11.88 -11.85 C 11.88 -13.26 C 16.79 -9.01 C 16.79 -13.26 C 13.09 -11.14 C 15.55 -13.98 C 15.55 -9.72 C 18.01 -6.88 C 13.09 -13.98 C 19.23 -7.60 C 16.79 -7.60 C 16.79 -11.85 C 14.32 -11.85 C 14.32 -13.26 C 15.55 -11.14 21 1 -1 2 17 2 3 19 1 20 4 -2 22 5 -2 23 6 -2 7 18 2 8 18 1 9 10 1 9 13 1 10 17 1 11 15 1 11 19 1 12 14 1 12 20 1 13 21 1 14 22 1 15 23 1 16 18 1 16 19 1 17 22 1 20 23 1 21 22 1 21 23 1', '23 24 H 14.32 -10.84 C:103 13.09 -15.39 C:20 15.55 -6.88 C:16 18.01 -11.14 C:21 14.35 -14.69 C:18 16.61 -10.21 O 19.23 -9.00 O 20.45 -6.90 C:29 11.88 -11.85 C:33 11.88 -13.26 C:29 16.79 -9.01 C:28 16.79 -13.26 C:22 13.09 -11.14 C:37 15.55 -13.98 C:35 15.55 -9.72 C:41 18.01 -6.88 C:161 13.09 -13.98 C:179 19.23 -7.60 C:31 16.79 -7.60 C:37 16.79 -11.85 C:49 14.32 -11.85 C:40 14.32 -13.26 C:39 15.55 -11.14 21 1 -1 2 17 2 3 19 1 20 4 -2 22 5 -2 23 6 -2 7 18 2 8 18 1 9 10 1 9 13 1 10 17 1 11 15 1 11 19 1 12 14 1 12 20 1 13 21 1 14 22 1 15 23 1 16 18 1 16 19 1 17 22 1 20 23 1 21 22 1 21 23 1', 'C20H34O2', 306.221, 'C', 'hca03_3187_11', 850, '', 'Clerodanes', '1', 1, NULL, NULL),
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(527, '', '(4aR,7R,8S,8aR)-1,2,4a,5,6,7,8,8a-Octahydro-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4a,7,8-tetramethylnaphthalen-2(1H)-one', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][C:2](=O)[CH:3]=[C:4]([CH3:18])[C@:5]1([CH3:19])[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][CH2:12][C:13]([CH3:16])=[CH:14][CH2:15]O', '[H][C@]12CC(=O)C=C(C)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CCO', '[H][C@:46]12[CH2:35][C:201](=O)[CH:125]=[C:173]([CH3:19])[C@:40]1([CH3:18])[CH2:36][CH2:27][C@@H:36]([CH3:16])[C@:39]2([CH3:18])[CH2:36][CH2:32][C:140]([CH3:17])=[CH:123][CH2:59]O', '23 24 H 14.36 -10.82 C:16 15.58 -6.89 C:18 13.14 -15.37 C:17 18.05 -11.12 C:19 14.39 -14.67 C:20 16.65 -10.19 O 10.71 -11.13 O 19.26 -4.79 C:14 18.05 -6.89 C:3 11.92 -13.25 C:15 18.05 -5.49 C:12 16.83 -9.00 C:7 16.83 -13.25 C:11 15.58 -9.70 C:6 15.58 -13.96 C:1 13.14 -11.12 C:13 16.83 -7.60 C:2 11.92 -11.83 C:4 13.14 -13.96 C:8 16.83 -11.83 C:10 14.36 -11.83 C:5 14.36 -13.25 C:9 15.58 -11.12 21 1 -1 2 17 1 3 19 1 20 4 -2 22 5 -2 23 6 -2 7 18 2 8 11 1 9 11 1 9 17 2 10 18 1 10 19 2 12 14 1 12 17 1 13 15 1 13 20 1 14 23 1 15 22 1 16 18 1 16 21 1 19 22 1 20 23 1 21 22 1 21 23 1', '23 24 H 14.36 -10.82 C 15.58 -6.89 C 13.14 -15.37 C 18.05 -11.12 C 14.39 -14.67 C 16.65 -10.19 O 10.71 -11.13 O 19.26 -4.79 C 18.05 -6.89 C 11.92 -13.25 C 18.05 -5.49 C 16.83 -9.00 C 16.83 -13.25 C 15.58 -9.70 C 15.58 -13.96 C 13.14 -11.12 C 16.83 -7.60 C 11.92 -11.83 C 13.14 -13.96 C 16.83 -11.83 C 14.36 -11.83 C 14.36 -13.25 C 15.58 -11.12 21 1 -1 2 17 1 3 19 1 20 4 -2 22 5 -2 23 6 -2 7 18 2 8 11 1 9 11 1 9 17 2 10 18 1 10 19 2 12 14 1 12 17 1 13 15 1 13 20 1 14 23 1 15 22 1 16 18 1 16 21 1 19 22 1 20 23 1 21 22 1 21 23 1', '23 24 H 14.36 -10.82 C:17 15.58 -6.89 C:19 13.14 -15.37 C:16 18.05 -11.12 C:18 14.39 -14.67 C:18 16.65 -10.19 O 10.71 -11.13 O 19.26 -4.79 C:123 18.05 -6.89 C:125 11.92 -13.25 C:59 18.05 -5.49 C:32 16.83 -9.00 C:27 16.83 -13.25 C:36 15.58 -9.70 C:36 15.58 -13.96 C:35 13.14 -11.12 C:140 16.83 -7.60 C:201 11.92 -11.83 C:173 13.14 -13.96 C:36 16.83 -11.83 C:46 14.36 -11.83 C:40 14.36 -13.25 C:39 15.58 -11.12 21 1 -1 2 17 1 3 19 1 20 4 -2 22 5 -2 23 6 -2 7 18 2 8 11 1 9 11 1 9 17 2 10 18 1 10 19 2 12 14 1 12 17 1 13 15 1 13 20 1 14 23 1 15 22 1 16 18 1 16 21 1 19 22 1 20 23 1 21 22 1 21 23 1', 'C20H32O2', 304.221, 'C', 'hca04_1279_2', 2511, '', 'Clerodanes', '1', 1, NULL, NULL),
(528, '', '(1R,2R,4aR,5S,6R,8aR)-Decahydro-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,5,6,8a-tetramethylnaphthalene-1,2-diol', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][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:13]([CH3:16])=[CH:14][CH2:15]O', '[H][C@]12CC[C@@H](O)[C@](C)(O)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CCO', '[H][C@:42]12[CH2:18][CH2:31][C@@H:77](O)[C@:77]([CH3:21])(O)[C@:43]1([CH3:18])[CH2:34][CH2:28][C@@H:37]([CH3:16])[C@:40]2([CH3:19])[CH2:39][CH2:34][C:141]([CH3:17])=[CH:124][CH2:60]O', '24 25 H 14.31 -10.83 C:16 15.53 -6.89 C:17 18.00 -11.13 C:18 13.09 -15.38 C:20 16.60 -10.20 C:19 14.34 -14.68 O 19.22 -4.79 O 10.66 -13.96 O 11.88 -14.67 C:14 18.00 -6.89 C:15 18.00 -5.49 C:12 16.78 -9.00 C:7 16.78 -13.26 C:2 11.87 -11.84 C:11 15.53 -9.70 C:1 13.09 -11.13 C:6 15.53 -13.97 C:13 16.78 -7.60 C:8 16.78 -11.84 C:3 11.87 -13.26 C:4 13.09 -13.97 C:10 14.31 -11.84 C:9 15.53 -11.13 C:5 14.31 -13.26 22 1 -1 2 18 1 19 3 -2 21 4 -2 23 5 -2 24 6 -2 7 11 1 20 8 -2 21 9 -1 10 11 1 10 18 2 12 15 1 12 18 1 13 17 1 13 19 1 14 16 1 14 20 1 15 23 1 16 22 1 17 24 1 19 23 1 20 21 1 21 24 1 22 23 1 22 24 1', '24 25 H 14.31 -10.83 C 15.53 -6.89 C 18.00 -11.13 C 13.09 -15.38 C 16.60 -10.20 C 14.34 -14.68 O 19.22 -4.79 O 10.66 -13.96 O 11.88 -14.67 C 18.00 -6.89 C 18.00 -5.49 C 16.78 -9.00 C 16.78 -13.26 C 11.87 -11.84 C 15.53 -9.70 C 13.09 -11.13 C 15.53 -13.97 C 16.78 -7.60 C 16.78 -11.84 C 11.87 -13.26 C 13.09 -13.97 C 14.31 -11.84 C 15.53 -11.13 C 14.31 -13.26 22 1 -1 2 18 1 19 3 -2 21 4 -2 23 5 -2 24 6 -2 7 11 1 20 8 -2 21 9 -1 10 11 1 10 18 2 12 15 1 12 18 1 13 17 1 13 19 1 14 16 1 14 20 1 15 23 1 16 22 1 17 24 1 19 23 1 20 21 1 21 24 1 22 23 1 22 24 1', '24 25 H 14.31 -10.83 C:17 15.53 -6.89 C:16 18.00 -11.13 C:21 13.09 -15.38 C:19 16.60 -10.20 C:18 14.34 -14.68 O 19.22 -4.79 O 10.66 -13.96 O 11.88 -14.67 C:124 18.00 -6.89 C:60 18.00 -5.49 C:34 16.78 -9.00 C:28 16.78 -13.26 C:31 11.87 -11.84 C:39 15.53 -9.70 C:18 13.09 -11.13 C:34 15.53 -13.97 C:141 16.78 -7.60 C:37 16.78 -11.84 C:77 11.87 -13.26 C:77 13.09 -13.97 C:42 14.31 -11.84 C:40 15.53 -11.13 C:43 14.31 -13.26 22 1 -1 2 18 1 19 3 -2 21 4 -2 23 5 -2 24 6 -2 7 11 1 20 8 -2 21 9 -1 10 11 1 10 18 2 12 15 1 12 18 1 13 17 1 13 19 1 14 16 1 14 20 1 15 23 1 16 22 1 17 24 1 19 23 1 20 21 1 21 24 1 22 23 1 22 24 1', 'C20H36O3', 324.22, 'C', 'hca04_1279_3', 2511, '', 'Clerodanes', '1', 1, NULL, NULL),
(529, '', '(1R,2R,4aR,5S,6R,8aR)-1-Ethoxydecahydro-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,5,6,8a-tetramethylnaphthalen-2-ol', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][C@@H:3](O)[C@:4]([CH3:18])(O[CH2:4001][CH3:4002])[C@:5]1([CH3:19])[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][CH2:12][C:13]([CH3:16])=[CH:14][CH2:15]O', '[H][C@]12CC[C@@H](O)[C@](C)(OCC)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CCO', '[H][C@:39]12[CH2:16][CH2:31][C@@H:72](O)[C@:79]([CH3:14])(O[CH2:57][CH3:16])[C@:42]1([CH3:18])[CH2:32][CH2:27][C@@H:36]([CH3:16])[C@:39]2([CH3:18])[CH2:37][CH2:33][C:141]([CH3:16])=[CH:123][CH2:60]O', '26 27 H 14.93 -11.17 C:4002 11.30 -17.13 C:16 16.15 -7.23 C:17 18.62 -11.47 C:20 17.22 -10.54 C:18 13.71 -15.72 C:19 14.96 -15.02 O 19.83 -5.13 O 11.28 -14.30 C:14 18.62 -7.23 C:15 18.62 -5.83 C:4001 12.51 -16.42 C:12 17.40 -9.34 C:7 17.40 -13.60 C:2 12.49 -12.18 C:11 16.15 -10.04 C:1 13.71 -11.47 C:6 16.15 -14.31 O 12.50 -15.01 C:13 17.40 -7.94 C:8 17.40 -12.18 C:3 12.49 -13.60 C:10 14.93 -12.18 C:9 16.15 -11.47 C:4 13.71 -14.31 C:5 14.93 -13.60 23 1 -1 2 12 1 3 20 1 21 4 -2 24 5 -2 25 6 -2 26 7 -2 8 11 1 22 9 -2 10 11 1 10 20 2 12 19 1 13 16 1 13 20 1 14 18 1 14 21 1 15 17 1 15 22 1 16 24 1 17 23 1 18 26 1 25 19 -1 21 24 1 22 25 1 23 24 1 23 26 1 25 26 1', '26 27 H 14.93 -11.17 C 11.30 -17.13 C 16.15 -7.23 C 18.62 -11.47 C 17.22 -10.54 C 13.71 -15.72 C 14.96 -15.02 O 19.83 -5.13 O 11.28 -14.30 C 18.62 -7.23 C 18.62 -5.83 C 12.51 -16.42 C 17.40 -9.34 C 17.40 -13.60 C 12.49 -12.18 C 16.15 -10.04 C 13.71 -11.47 C 16.15 -14.31 O 12.50 -15.01 C 17.40 -7.94 C 17.40 -12.18 C 12.49 -13.60 C 14.93 -12.18 C 16.15 -11.47 C 13.71 -14.31 C 14.93 -13.60 23 1 -1 2 12 1 3 20 1 21 4 -2 24 5 -2 25 6 -2 26 7 -2 8 11 1 22 9 -2 10 11 1 10 20 2 12 19 1 13 16 1 13 20 1 14 18 1 14 21 1 15 17 1 15 22 1 16 24 1 17 23 1 18 26 1 25 19 -1 21 24 1 22 25 1 23 24 1 23 26 1 25 26 1', '26 27 H 14.93 -11.17 C:16 11.30 -17.13 C:16 16.15 -7.23 C:16 18.62 -11.47 C:18 17.22 -10.54 C:14 13.71 -15.72 C:18 14.96 -15.02 O 19.83 -5.13 O 11.28 -14.30 C:123 18.62 -7.23 C:60 18.62 -5.83 C:57 12.51 -16.42 C:33 17.40 -9.34 C:27 17.40 -13.60 C:31 12.49 -12.18 C:37 16.15 -10.04 C:16 13.71 -11.47 C:32 16.15 -14.31 O 12.50 -15.01 C:141 17.40 -7.94 C:36 17.40 -12.18 C:72 12.49 -13.60 C:39 14.93 -12.18 C:39 16.15 -11.47 C:79 13.71 -14.31 C:42 14.93 -13.60 23 1 -1 2 12 1 3 20 1 21 4 -2 24 5 -2 25 6 -2 26 7 -2 8 11 1 22 9 -2 10 11 1 10 20 2 12 19 1 13 16 1 13 20 1 14 18 1 14 21 1 15 17 1 15 22 1 16 24 1 17 23 1 18 26 1 25 19 -1 21 24 1 22 25 1 23 24 1 23 26 1 25 26 1', 'C22H40O3', 352.242, 'M', 'hca04_1279_4', 2511, '', 'Clerodanes', '1', 1, NULL, NULL),
(530, '', '(1R,2R,4aR,5S,6R,8aR)-5-[3-(1,2-Dihydroxyethyl)but-3-enyl]decahydro-1,5,6,8a-tetramethylnaphthalene-1,2-diol', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][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:13](=[CH2:16])[CH:14](O)[CH2:15]O', '[H][C@]12CC[C@@H](O)[C@](C)(O)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(=C)C(O)CO', '[H][C@:42]12[CH2:18][CH2:31][C@@H:77](O)[C@:77]([CH3:21])(O)[C@:43]1([CH3:18])[CH2:34][CH2:28][C@@H:37]([CH3:17])[C@:40]2([CH3:19])[CH2:39][CH2:27][C:152](=[CH2:111])[CH:77](O)[CH2:67]O', '25 26 H 14.93 -11.90 C:16 16.15 -7.96 C:17 18.62 -12.20 C:18 13.71 -16.45 C:20 17.22 -11.27 C:19 14.96 -15.75 O 19.83 -5.86 O 19.84 -8.65 O 11.28 -15.03 O 12.50 -15.74 C:15 18.62 -6.56 C:12 17.40 -10.07 C:7 17.40 -14.33 C:2 12.49 -12.91 C:11 16.15 -10.77 C:1 13.71 -12.20 C:6 16.15 -15.04 C:13 17.40 -8.67 C:14 18.62 -7.96 C:8 17.40 -12.91 C:3 12.49 -14.33 C:10 14.93 -12.91 C:4 13.71 -15.04 C:9 16.15 -12.20 C:5 14.93 -14.33 22 1 -1 2 18 2 20 3 -2 23 4 -2 24 5 -2 25 6 -2 7 11 1 8 19 1 21 9 -2 23 10 -1 11 19 1 12 15 1 12 18 1 13 17 1 13 20 1 14 16 1 14 21 1 15 24 1 16 22 1 17 25 1 18 19 1 20 24 1 21 23 1 22 24 1 22 25 1 23 25 1', '25 26 H 14.93 -11.90 C 16.15 -7.96 C 18.62 -12.20 C 13.71 -16.45 C 17.22 -11.27 C 14.96 -15.75 O 19.83 -5.86 O 19.84 -8.65 O 11.28 -15.03 O 12.50 -15.74 C 18.62 -6.56 C 17.40 -10.07 C 17.40 -14.33 C 12.49 -12.91 C 16.15 -10.77 C 13.71 -12.20 C 16.15 -15.04 C 17.40 -8.67 C 18.62 -7.96 C 17.40 -12.91 C 12.49 -14.33 C 14.93 -12.91 C 13.71 -15.04 C 16.15 -12.20 C 14.93 -14.33 22 1 -1 2 18 2 20 3 -2 23 4 -2 24 5 -2 25 6 -2 7 11 1 8 19 1 21 9 -2 23 10 -1 11 19 1 12 15 1 12 18 1 13 17 1 13 20 1 14 16 1 14 21 1 15 24 1 16 22 1 17 25 1 18 19 1 20 24 1 21 23 1 22 24 1 22 25 1 23 25 1', '25 26 H 14.93 -11.90 C:111 16.15 -7.96 C:17 18.62 -12.20 C:21 13.71 -16.45 C:19 17.22 -11.27 C:18 14.96 -15.75 O 19.83 -5.86 O 19.84 -8.65 O 11.28 -15.03 O 12.50 -15.74 C:67 18.62 -6.56 C:27 17.40 -10.07 C:28 17.40 -14.33 C:31 12.49 -12.91 C:39 16.15 -10.77 C:18 13.71 -12.20 C:34 16.15 -15.04 C:152 17.40 -8.67 C:77 18.62 -7.96 C:37 17.40 -12.91 C:77 12.49 -14.33 C:42 14.93 -12.91 C:77 13.71 -15.04 C:40 16.15 -12.20 C:43 14.93 -14.33 22 1 -1 2 18 2 20 3 -2 23 4 -2 24 5 -2 25 6 -2 7 11 1 8 19 1 21 9 -2 23 10 -1 11 19 1 12 15 1 12 18 1 13 17 1 13 20 1 14 16 1 14 21 1 15 24 1 16 22 1 17 25 1 18 19 1 20 24 1 21 23 1 22 24 1 22 25 1 23 25 1', 'C20H36O4', 340.22, 'M', 'hca04_1279_5', 2511, '', 'Clerodanes', '1', 1, NULL, NULL),
(531, '', '(E)-3-Methyl-5-[(1S,2R,4aR,8aR)-1,2,3,4,4a,7,8,8a-octahydro-5-(hydroxymethyl)-1,2,4a-trimethylnaphthalen-1-yl]pent-2-en-1-ol', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][CH:3]=[C:4]([CH2:18]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:13]([CH3:16])=[CH:14][CH2:15]O', '[H][C@]12CCC=C(CO)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CCO', '[H][C@:46]12[CH2:18][CH2:27][CH:121]=[C:144]([CH2:61]O)[C@:39]1([CH3:20])[CH2:37][CH2:27][C@@H:36]([CH3:16])[C@:38]2([CH3:18])[CH2:37][CH2:29][C:145]([CH3:18])=[CH:126][CH2:58]O', '23 24 H 13.75 -10.50 C:16 14.97 -6.56 C:17 17.44 -10.80 C:19 13.78 -14.35 C:20 16.04 -9.87 O 18.65 -4.46 O 11.32 -15.75 C:14 17.44 -6.56 C:3 11.31 -12.93 C:15 17.44 -5.16 C:18 12.53 -15.05 C:2 11.31 -11.51 C:12 16.22 -8.67 C:7 16.22 -12.93 C:1 12.53 -10.80 C:11 14.97 -9.37 C:6 14.97 -13.64 C:13 16.22 -7.27 C:4 12.53 -13.64 C:8 16.22 -11.51 C:10 13.75 -11.51 C:5 13.75 -12.93 C:9 14.97 -10.80 21 1 -1 2 18 1 20 3 -2 22 4 -2 23 5 -2 6 10 1 7 11 1 8 10 1 8 18 2 9 12 1 9 19 2 11 19 1 12 15 1 13 16 1 13 18 1 14 17 1 14 20 1 15 21 1 16 23 1 17 22 1 19 22 1 20 23 1 21 22 1 21 23 1', '23 24 H 13.75 -10.50 C 14.97 -6.56 C 17.44 -10.80 C 13.78 -14.35 C 16.04 -9.87 O 18.65 -4.46 O 11.32 -15.75 C 17.44 -6.56 C 11.31 -12.93 C 17.44 -5.16 C 12.53 -15.05 C 11.31 -11.51 C 16.22 -8.67 C 16.22 -12.93 C 12.53 -10.80 C 14.97 -9.37 C 14.97 -13.64 C 16.22 -7.27 C 12.53 -13.64 C 16.22 -11.51 C 13.75 -11.51 C 13.75 -12.93 C 14.97 -10.80 21 1 -1 2 18 1 20 3 -2 22 4 -2 23 5 -2 6 10 1 7 11 1 8 10 1 8 18 2 9 12 1 9 19 2 11 19 1 12 15 1 13 16 1 13 18 1 14 17 1 14 20 1 15 21 1 16 23 1 17 22 1 19 22 1 20 23 1 21 22 1 21 23 1', '23 24 H 13.75 -10.50 C:18 14.97 -6.56 C:16 17.44 -10.80 C:20 13.78 -14.35 C:18 16.04 -9.87 O 18.65 -4.46 O 11.32 -15.75 C:126 17.44 -6.56 C:121 11.31 -12.93 C:58 17.44 -5.16 C:61 12.53 -15.05 C:27 11.31 -11.51 C:29 16.22 -8.67 C:27 16.22 -12.93 C:18 12.53 -10.80 C:37 14.97 -9.37 C:37 14.97 -13.64 C:145 16.22 -7.27 C:144 12.53 -13.64 C:36 16.22 -11.51 C:46 13.75 -11.51 C:39 13.75 -12.93 C:38 14.97 -10.80 21 1 -1 2 18 1 20 3 -2 22 4 -2 23 5 -2 6 10 1 7 11 1 8 10 1 8 18 2 9 12 1 9 19 2 11 19 1 12 15 1 13 16 1 13 18 1 14 17 1 14 20 1 15 21 1 16 23 1 17 22 1 19 22 1 20 23 1 21 22 1 21 23 1', 'C20H34O2', 306.221, 'M', 'hca04_1279_6', 2511, '', 'Clerodanes', '1', 1, NULL, NULL),
(532, '', '(E)-5-[ (1S,2R,4aR,5R,6R,8aR)-6-Acetoxydecahydro-5-hydroxy-1,2,4a,5-tetramethylnaphthalen-1-yl]-3-methylpent-2-enyl Acetate', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][C@@H:3](O[C:3001]([CH3:3002])=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:13]([CH3:16])=[CH:14][CH2:15]O[C:15001]([CH3:15002])=O', '[H][C@]12CC[C@@H](OC(C)=O)[C@](C)(O)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CCOC(C)=O', '[H][C@:40]12[CH2:17][CH2:27][C@@H:77](O[C:170]([CH3:21])=O)[C@:76]([CH3:21])(O)[C@:41]1([CH3:17])[CH2:33][CH2:27][C@@H:37]([CH3:16])[C@:39]2([CH3:18])[CH2:36][CH2:32][C:143]([CH3:17])=[CH:118][CH2:61]O[C:171]([CH3:21])=O', '30 31 H 15.54 -12.93 C:15002 21.67 -4.77 C:3002 9.48 -16.12 C:16 16.77 -8.97 C:17 19.24 -13.23 C:18 14.32 -17.47 C:20 17.84 -12.30 C:19 15.57 -16.78 O 19.23 -4.77 O 10.67 -13.99 O 13.11 -16.77 C:14 19.24 -8.97 C:15 19.24 -7.57 C:12 18.02 -11.09 C:7 18.02 -15.36 C:2 13.10 -13.94 C:11 16.77 -11.80 C:1 14.32 -13.23 C:6 16.77 -16.07 O 20.45 -6.87 O 11.90 -16.06 C:15001 20.45 -5.47 C:3001 10.67 -15.39 C:13 18.02 -9.68 C:8 18.02 -13.94 C:3 13.10 -15.36 C:4 14.32 -16.07 C:10 15.54 -13.94 C:9 16.77 -13.23 C:5 15.54 -15.36 28 1 -1 2 22 1 3 23 1 4 24 1 25 5 -2 27 6 -2 29 7 -2 30 8 -2 9 22 2 10 23 2 27 11 -1 12 13 1 12 24 2 13 20 1 14 17 1 14 24 1 15 19 1 15 25 1 16 18 1 16 26 1 17 29 1 18 28 1 19 30 1 20 22 1 21 23 1 26 21 -2 25 29 1 26 27 1 27 30 1 28 29 1 28 30 1', '30 31 H 15.54 -12.93 C 21.67 -4.77 C 9.48 -16.12 C 16.77 -8.97 C 19.24 -13.23 C 14.32 -17.47 C 17.84 -12.30 C 15.57 -16.78 O 19.23 -4.77 O 10.67 -13.99 O 13.11 -16.77 C 19.24 -8.97 C 19.24 -7.57 C 18.02 -11.09 C 18.02 -15.36 C 13.10 -13.94 C 16.77 -11.80 C 14.32 -13.23 C 16.77 -16.07 O 20.45 -6.87 O 11.90 -16.06 C 20.45 -5.47 C 10.67 -15.39 C 18.02 -9.68 C 18.02 -13.94 C 13.10 -15.36 C 14.32 -16.07 C 15.54 -13.94 C 16.77 -13.23 C 15.54 -15.36 28 1 -1 2 22 1 3 23 1 4 24 1 25 5 -2 27 6 -2 29 7 -2 30 8 -2 9 22 2 10 23 2 27 11 -1 12 13 1 12 24 2 13 20 1 14 17 1 14 24 1 15 19 1 15 25 1 16 18 1 16 26 1 17 29 1 18 28 1 19 30 1 20 22 1 21 23 1 26 21 -2 25 29 1 26 27 1 27 30 1 28 29 1 28 30 1', '30 31 H 15.54 -12.93 C:21 21.67 -4.77 C:21 9.48 -16.12 C:17 16.77 -8.97 C:16 19.24 -13.23 C:21 14.32 -17.47 C:18 17.84 -12.30 C:17 15.57 -16.78 O 19.23 -4.77 O 10.67 -13.99 O 13.11 -16.77 C:118 19.24 -8.97 C:61 19.24 -7.57 C:32 18.02 -11.09 C:27 18.02 -15.36 C:27 13.10 -13.94 C:36 16.77 -11.80 C:17 14.32 -13.23 C:33 16.77 -16.07 O 20.45 -6.87 O 11.90 -16.06 C:171 20.45 -5.47 C:170 10.67 -15.39 C:143 18.02 -9.68 C:37 18.02 -13.94 C:77 13.10 -15.36 C:76 14.32 -16.07 C:40 15.54 -13.94 C:39 16.77 -13.23 C:41 15.54 -15.36 28 1 -1 2 22 1 3 23 1 4 24 1 25 5 -2 27 6 -2 29 7 -2 30 8 -2 9 22 2 10 23 2 27 11 -1 12 13 1 12 24 2 13 20 1 14 17 1 14 24 1 15 19 1 15 25 1 16 18 1 16 26 1 17 29 1 18 28 1 19 30 1 20 22 1 21 23 1 26 21 -2 25 29 1 26 27 1 27 30 1 28 29 1 28 30 1', 'C24H40O5', 408.262, 'C', 'hca04_1279_8', 2511, '', 'Clerodanes', '1', 1, NULL, NULL),
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(534, 'Isoscoparin B', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][CH2:3][C@:4]([CH3:18])(O)[C@:5]1([CH3:19])[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH3:20])[C@H:11](O)[CH2:12][C:13]([CH3:16])=[CH:14][C:15](=O)O[CH3:15001]', '[H][C@]12CCC[C@](C)(O)[C@]1(C)CC[C@@H](C)[C@]2(C)[C@H](O)CC(C)=CC(=O)OC', '[H][C@:41]12[CH2:23][CH2:23][CH2:38][C@:86]([CH3:28])(O)[C@:44]1([CH3:17])[CH2:28][CH2:34][C@@H:37]([CH3:17])[C@:44]2([CH3:15])[C@H:76](O)[CH2:45][C:160]([CH3:20])=[CH:118][C:167](=O)O[CH3:51]', '26 27 H 13.11 -10.86 C:15001 18.02 -3.41 C:16 14.33 -6.91 C:17 16.81 -11.16 C:18 11.89 -15.39 C:19 13.14 -14.70 C:20 15.41 -10.23 O 15.59 -4.81 O 13.12 -9.04 O 10.67 -14.69 C:14 16.81 -6.91 C:2 10.66 -11.87 C:7 15.59 -13.28 C:3 10.66 -13.28 C:1 11.89 -11.16 C:6 14.33 -13.99 C:12 15.59 -9.02 O 18.02 -4.81 C:13 15.59 -7.62 C:15 16.81 -5.51 C:8 15.59 -11.87 C:11 14.33 -9.74 C:4 11.89 -13.99 C:10 13.11 -11.87 C:5 13.11 -13.28 C:9 14.33 -11.16 24 1 -1 2 18 1 3 19 1 21 4 -2 23 5 -2 25 6 -2 26 7 -2 8 20 2 22 9 -2 23 10 -1 11 19 2 11 20 1 12 14 1 12 15 1 13 16 1 13 21 1 14 23 1 15 24 1 16 25 1 17 19 1 17 22 1 18 20 1 21 26 1 22 26 1 23 25 1 24 25 1 24 26 1 ', '26 27 H 13.11 -10.86 C 18.02 -3.41 C 14.33 -6.91 C 16.81 -11.16 C 11.89 -15.39 C 13.14 -14.70 C 15.41 -10.23 O 15.59 -4.81 O 13.12 -9.04 O 10.67 -14.69 C 16.81 -6.91 C 10.66 -11.87 C 15.59 -13.28 C 10.66 -13.28 C 11.89 -11.16 C 14.33 -13.99 C 15.59 -9.02 O 18.02 -4.81 C 15.59 -7.62 C 16.81 -5.51 C 15.59 -11.87 C 14.33 -9.74 C 11.89 -13.99 C 13.11 -11.87 C 13.11 -13.28 C 14.33 -11.16 24 1 -1 2 18 1 3 19 1 21 4 -2 23 5 -2 25 6 -2 26 7 -2 8 20 2 22 9 -2 23 10 -1 11 19 2 11 20 1 12 14 1 12 15 1 13 16 1 13 21 1 14 23 1 15 24 1 16 25 1 17 19 1 17 22 1 18 20 1 21 26 1 22 26 1 23 25 1 24 25 1 24 26 1 ', '26 27 H 13.11 -10.86 C:51 18.02 -3.41 C:20 14.33 -6.91 C:17 16.81 -11.16 C:28 11.89 -15.39 C:17 13.14 -14.70 C:15 15.41 -10.23 O 15.59 -4.81 O 13.12 -9.04 O 10.67 -14.69 C:118 16.81 -6.91 C:23 10.66 -11.87 C:34 15.59 -13.28 C:38 10.66 -13.28 C:23 11.89 -11.16 C:28 14.33 -13.99 C:45 15.59 -9.02 O 18.02 -4.81 C:160 15.59 -7.62 C:167 16.81 -5.51 C:37 15.59 -11.87 C:76 14.33 -9.74 C:86 11.89 -13.99 C:41 13.11 -11.87 C:44 13.11 -13.28 C:44 14.33 -11.16 24 1 -1 2 18 1 3 19 1 21 4 -2 23 5 -2 25 6 -2 26 7 -2 8 20 2 22 9 -2 23 10 -1 11 19 2 11 20 1 12 14 1 12 15 1 13 16 1 13 21 1 14 23 1 15 24 1 16 25 1 17 19 1 17 22 1 18 20 1 21 26 1 22 26 1 23 25 1 24 25 1 24 26 1 ', 'C21H36O4', 352.23, 'P', 'hca04_2860_2', 2473, '', 'Clerodanes', '1', 1, NULL, NULL),
(535, 'Isoscoparin C', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][CH:3]=[C:4]([CH3:18])[C@:5]1([CH3:19])[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH3:20])[C@H:11](O)[CH2:12][C:13]([CH3:16])=[CH:14][C:15](=O)O', '[H][C@]12CCC=C(C)[C@]1(C)CC[C@@H](C)[C@]2(C)[C@H](O)CC(C)=CC(=O)O', '[H][C@:47]12[CH2:26][CH2:20][CH:121]=[C:144]([CH3:18])[C@:39]1([CH3:20])[CH2:37][CH2:28][C@@H:37]([CH3:17])[C@:43]2([CH3:14])[C@H:84](O)[CH2:30][C:159]([CH3:23])=[CH:117][C:165](=O)O', '24 25 H 13.10 -10.91 C:16 14.32 -6.96 C:18 11.88 -15.44 C:17 16.81 -11.21 C:19 13.13 -14.75 C:20 15.41 -10.28 O 18.03 -9.07 O 19.25 -6.98 O 13.11 -9.09 C:3 10.66 -13.33 C:14 16.81 -6.96 C:2 10.66 -11.92 C:7 15.59 -13.33 C:1 11.88 -11.21 C:6 14.32 -14.04 C:12 15.59 -9.07 C:15 18.03 -7.67 C:13 15.59 -7.67 C:4 11.88 -14.04 C:8 15.59 -11.92 C:11 14.32 -9.79 C:10 13.10 -11.92 C:5 13.10 -13.33 C:9 14.32 -11.21 22 1 -1 2 18 1 3 19 1 20 4 -2 23 5 -2 24 6 -2 7 17 2 8 17 1 21 9 -2 10 12 1 10 19 2 11 17 1 11 18 2 12 14 1 13 15 1 13 20 1 14 22 1 15 23 1 16 18 1 16 21 1 19 23 1 20 24 1 21 24 1 22 23 1 22 24 1', '24 25 H 13.10 -10.91 C 14.32 -6.96 C 11.88 -15.44 C 16.81 -11.21 C 13.13 -14.75 C 15.41 -10.28 O 18.03 -9.07 O 19.25 -6.98 O 13.11 -9.09 C 10.66 -13.33 C 16.81 -6.96 C 10.66 -11.92 C 15.59 -13.33 C 11.88 -11.21 C 14.32 -14.04 C 15.59 -9.07 C 18.03 -7.67 C 15.59 -7.67 C 11.88 -14.04 C 15.59 -11.92 C 14.32 -9.79 C 13.10 -11.92 C 13.10 -13.33 C 14.32 -11.21 22 1 -1 2 18 1 3 19 1 20 4 -2 23 5 -2 24 6 -2 7 17 2 8 17 1 21 9 -2 10 12 1 10 19 2 11 17 1 11 18 2 12 14 1 13 15 1 13 20 1 14 22 1 15 23 1 16 18 1 16 21 1 19 23 1 20 24 1 21 24 1 22 23 1 22 24 1', '24 25 H 13.10 -10.91 C:23 14.32 -6.96 C:18 11.88 -15.44 C:17 16.81 -11.21 C:20 13.13 -14.75 C:14 15.41 -10.28 O 18.03 -9.07 O 19.25 -6.98 O 13.11 -9.09 C:121 10.66 -13.33 C:117 16.81 -6.96 C:20 10.66 -11.92 C:28 15.59 -13.33 C:26 11.88 -11.21 C:37 14.32 -14.04 C:30 15.59 -9.07 C:165 18.03 -7.67 C:159 15.59 -7.67 C:144 11.88 -14.04 C:37 15.59 -11.92 C:84 14.32 -9.79 C:47 13.10 -11.92 C:39 13.10 -13.33 C:43 14.32 -11.21 22 1 -1 2 18 1 3 19 1 20 4 -2 23 5 -2 24 6 -2 7 17 2 8 17 1 21 9 -2 10 12 1 10 19 2 11 17 1 11 18 2 12 14 1 13 15 1 13 20 1 14 22 1 15 23 1 16 18 1 16 21 1 19 23 1 20 24 1 21 24 1 22 23 1 22 24 1', 'C20H32O3', 320.22, 'P', 'hca04_2860_3', 2473, '', 'Clerodanes', '1', 1, NULL, NULL),
(536, '', '(13E)-ent-Labda-7,13-dien-15-oic Acid', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:5]12[CH2:6][CH:7]=[C:8]([CH3:17])[C@@H:9]([CH2:11][CH2:12][C:13]([CH3:16])=[CH:14][C:15](=O)O)[C@:10]1([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]2([CH3:19])[CH3:18]', '[H][C@]12CC=C(C)[C@@H](CCC(C)=CC(=O)O)[C@]1(C)CCC[C@]2(C)C', '[H][C@:50]12[CH2:24][CH:123]=[C:135]([CH3:22])[C@@H:55]([CH2:26][CH2:44][C:159]([CH3:19])=[CH:118][C:169](=O)O)[C@:37]1([CH3:14])[CH2:39][CH2:19][CH2:43][C@:33]2([CH3:22])[CH3:33]', '23 24 H 14.33 -15.45 C:16 15.56 -8.09 C:17 18.01 -12.36 C:18 12.14 -16.25 C:19 14.05 -16.26 C:20 14.33 -11.65 O 16.78 -6.00 O 19.22 -5.98 C:7 16.79 -14.50 C:14 18.00 -8.09 C:2 11.86 -13.08 C:12 16.79 -10.23 C:11 15.56 -10.94 C:6 15.56 -15.21 C:3 11.86 -14.50 C:1 13.09 -12.36 C:15 18.00 -6.69 C:13 16.79 -8.80 C:8 16.79 -13.08 C:9 15.56 -12.36 C:4 13.09 -15.21 C:5 14.33 -14.50 C:10 14.33 -13.08 22 1 -1 2 18 1 3 19 1 21 4 -1 21 5 -2 23 6 -2 7 17 2 8 17 1 9 14 1 9 19 2 10 17 1 10 18 2 11 15 1 11 16 1 12 13 1 12 18 1 20 13 -2 14 22 1 15 21 1 16 23 1 19 20 1 20 23 1 21 22 1 22 23 1', '23 24 H 14.33 -15.45 C 15.56 -8.09 C 18.01 -12.36 C 12.14 -16.25 C 14.05 -16.26 C 14.33 -11.65 O 16.78 -6.00 O 19.22 -5.98 C 16.79 -14.50 C 18.00 -8.09 C 11.86 -13.08 C 16.79 -10.23 C 15.56 -10.94 C 15.56 -15.21 C 11.86 -14.50 C 13.09 -12.36 C 18.00 -6.69 C 16.79 -8.80 C 16.79 -13.08 C 15.56 -12.36 C 13.09 -15.21 C 14.33 -14.50 C 14.33 -13.08 22 1 -1 2 18 1 3 19 1 21 4 -1 21 5 -2 23 6 -2 7 17 2 8 17 1 9 14 1 9 19 2 10 17 1 10 18 2 11 15 1 11 16 1 12 13 1 12 18 1 20 13 -2 14 22 1 15 21 1 16 23 1 19 20 1 20 23 1 21 22 1 22 23 1', '23 24 H 14.33 -15.45 C:19 15.56 -8.09 C:22 18.01 -12.36 C:33 12.14 -16.25 C:22 14.05 -16.26 C:14 14.33 -11.65 O 16.78 -6.00 O 19.22 -5.98 C:123 16.79 -14.50 C:118 18.00 -8.09 C:19 11.86 -13.08 C:44 16.79 -10.23 C:26 15.56 -10.94 C:24 15.56 -15.21 C:43 11.86 -14.50 C:39 13.09 -12.36 C:169 18.00 -6.69 C:159 16.79 -8.80 C:135 16.79 -13.08 C:55 15.56 -12.36 C:33 13.09 -15.21 C:50 14.33 -14.50 C:37 14.33 -13.08 22 1 -1 2 18 1 3 19 1 21 4 -1 21 5 -2 23 6 -2 7 17 2 8 17 1 9 14 1 9 19 2 10 17 1 10 18 2 11 15 1 11 16 1 12 13 1 12 18 1 20 13 -2 14 22 1 15 21 1 16 23 1 19 20 1 20 23 1 21 22 1 22 23 1', 'C20H32O2', 304.221, 'P', 'hca04_2860_4', 2473, '', 'ent-Labdanes', '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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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
(550, '', 'rel-(2S,5R,6R,8S,9S,10R,18S,19R)-diacetoxy-18,19-epoxy-6-hydroxy-2-(2Õ-methylbutanoyloxy)cleroda-3,13(16),14-triene', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][CH:12]([CH2:11][C@@:9]1([CH3:20])[C@@H:8]([CH3:17])[CH2:7][C@@H:6](O)[C@:5]23[C:4](=[CH:3][C@@H:2](O[C:2001](=O)[CH:2002]([CH3:2201])[CH2:2003][CH3:2004])[CH2:1][C@:10]12[H])[C@H:18](O[C:18001]([CH3:18002])=O)O[C@@H:19]3O[C:19001]([CH3:19002])=O)[C:13](=[CH2:16])[CH:14]=[CH2:15]', '[H]C(C[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)C(C)CC)C[C@]12[H])[C@H](OC(C)=O)O[C@@H]3OC(C)=O)C(=C)C=C', '[H][CH:24]([CH2:28][C@@:38]1([CH3:26])[C@@H:38]([CH3:16])[CH2:37][C@@H:73](O)[C@:54]23[C:146](=[CH:122][C@@H:66](O[C:176](=O)[CH:41]([CH3:17])[CH2:27][CH3:12])[CH2:27][C@:37]12[H])[C@H:96](O[C:170]([CH3:22])=O)O[C@@H:98]3O[C:170]([CH3:21])=O)[C:145](=[CH2:116])[CH:141]=[CH2:112]', '38 40 H 16.12 -9.48 C:15 21.04 -6.25 C:16 17.34 -5.55 C:2004 10.08 -5.57 C:18002 11.27 -14.73 C:19002 17.70 -16.70 C:2201 10.06 -8.37 C:17 19.82 -9.78 C:20 18.41 -8.85 O 12.48 -12.63 O 15.37 -16.03 O 13.71 -7.70 O 18.45 -13.47 C:14 19.82 -5.55 C:3 13.69 -11.91 C:2003 11.28 -6.28 C:12 18.59 -7.65 C:11 17.34 -8.36 C:7 18.59 -11.91 C:1 14.90 -9.78 O 12.48 -9.79 O 13.69 -14.73 O 17.12 -14.34 O 16.11 -14.74 C:13 18.59 -6.25 C:18001 12.48 -14.03 C:19001 16.73 -15.69 C:2001 12.49 -8.39 C:4 14.90 -12.62 C:2002 11.28 -7.68 C:8 18.59 -10.49 C:2 13.69 -10.49 C:6 17.34 -12.62 C:18 14.90 -14.03 C:19 16.15 -13.33 C:10 16.12 -10.49 C:9 17.34 -9.78 C:5 16.12 -11.91 36 1 -1 2 14 2 3 25 2 4 16 1 5 26 1 6 27 1 7 30 1 31 8 -1 37 9 -2 10 26 2 11 27 2 12 28 2 33 13 -1 14 25 1 15 29 2 15 32 1 16 30 1 17 18 1 17 25 1 18 37 1 19 31 1 19 33 1 20 32 1 20 36 1 21 28 1 32 21 -1 22 26 1 34 22 -1 23 27 1 35 23 -1 24 34 1 24 35 1 28 30 1 29 34 1 29 38 1 31 37 1 33 38 1 38 35 -1 36 37 1 36 38 1', '38 40 H 16.12 -9.48 C 21.04 -6.25 C 17.34 -5.55 C 10.08 -5.57 C 11.27 -14.73 C 17.70 -16.70 C 10.06 -8.37 C 19.82 -9.78 C 18.41 -8.85 O 12.48 -12.63 O 15.37 -16.03 O 13.71 -7.70 O 18.45 -13.47 C 19.82 -5.55 C 13.69 -11.91 C 11.28 -6.28 C 18.59 -7.65 C 17.34 -8.36 C 18.59 -11.91 C 14.90 -9.78 O 12.48 -9.79 O 13.69 -14.73 O 17.12 -14.34 O 16.11 -14.74 C 18.59 -6.25 C 12.48 -14.03 C 16.73 -15.69 C 12.49 -8.39 C 14.90 -12.62 C 11.28 -7.68 C 18.59 -10.49 C 13.69 -10.49 C 17.34 -12.62 C 14.90 -14.03 C 16.15 -13.33 C 16.12 -10.49 C 17.34 -9.78 C 16.12 -11.91 36 1 -1 2 14 2 3 25 2 4 16 1 5 26 1 6 27 1 7 30 1 31 8 -1 37 9 -2 10 26 2 11 27 2 12 28 2 33 13 -1 14 25 1 15 29 2 15 32 1 16 30 1 17 18 1 17 25 1 18 37 1 19 31 1 19 33 1 20 32 1 20 36 1 21 28 1 32 21 -1 22 26 1 34 22 -1 23 27 1 35 23 -1 24 34 1 24 35 1 28 30 1 29 34 1 29 38 1 31 37 1 33 38 1 38 35 -1 36 37 1 36 38 1', '38 40 H 16.12 -9.48 C:112 21.04 -6.25 C:116 17.34 -5.55 C:12 10.08 -5.57 C:22 11.27 -14.73 C:21 17.70 -16.70 C:17 10.06 -8.37 C:16 19.82 -9.78 C:26 18.41 -8.85 O 12.48 -12.63 O 15.37 -16.03 O 13.71 -7.70 O 18.45 -13.47 C:141 19.82 -5.55 C:122 13.69 -11.91 C:27 11.28 -6.28 C:24 18.59 -7.65 C:28 17.34 -8.36 C:37 18.59 -11.91 C:27 14.90 -9.78 O 12.48 -9.79 O 13.69 -14.73 O 17.12 -14.34 O 16.11 -14.74 C:145 18.59 -6.25 C:170 12.48 -14.03 C:170 16.73 -15.69 C:176 12.49 -8.39 C:146 14.90 -12.62 C:41 11.28 -7.68 C:38 18.59 -10.49 C:66 13.69 -10.49 C:73 17.34 -12.62 C:96 14.90 -14.03 C:98 16.15 -13.33 C:37 16.12 -10.49 C:38 17.34 -9.78 C:54 16.12 -11.91 36 1 -1 2 14 2 3 25 2 4 16 1 5 26 1 6 27 1 7 30 1 31 8 -1 37 9 -2 10 26 2 11 27 2 12 28 2 33 13 -1 14 25 1 15 29 2 15 32 1 16 30 1 17 18 1 17 25 1 18 37 1 19 31 1 19 33 1 20 32 1 20 36 1 21 28 1 32 21 -1 22 26 1 34 22 -1 23 27 1 35 23 -1 24 34 1 24 35 1 28 30 1 29 34 1 29 38 1 31 37 1 33 38 1 38 35 -1 36 37 1 36 38 1', 'C29H42O8', 518.321, 'C', 'np02_100_12', 1963, '', 'Clerodanes', '1', 1, NULL, NULL),
(551, '', 'rel-(2S,5R,6R,8S,9S,10R,18S,19R)-18,19-diacetoxy-18,19-epoxy-6-methoxy-2-(2e-methylbutanoyloxy)cleroda-3,13(16),14-triene', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][CH:12]([CH2:11][C@@:9]1([CH3:20])[C@@H:8]([CH3:17])[CH2:7][C@@H:6](O[CH3:6001])[C@:5]23[C:4](=[CH:3][C@@H:2](O[C:2001](=O)[CH:2002]([CH3:2201])[CH2:2003][CH3:2004])[CH2:1][C@:10]12[H])[C@H:18](O[C:18001]([CH3:18002])=O)O[C@@H:19]3O[C:19001]([CH3:19002])=O)[C:13](=[CH2:16])[CH:14]=[CH2:15]', '[H]C(C[C@@]1(C)[C@@H](C)C[C@@H](OC)[C@]23C(=C[C@@H](OC(=O)C(C)CC)C[C@]12[H])[C@H](OC(C)=O)O[C@@H]3OC(C)=O)C(=C)C=C', '[H][CH:24]([CH2:28][C@@:38]1([CH3:26])[C@@H:37]([CH3:16])[CH2:31][C@@H:82](O[CH3:9999])[C@:53]23[C:145](=[CH:121][C@@H:66](O[C:176](=O)[CH:41]([CH3:17])[CH2:27][CH3:12])[CH2:27][C@:37]12[H])[C@H:96](O[C:170]([CH3:22])=O)O[C@@H:98]3O[C:170]([CH3:22])=O)[C:146](=[CH2:116])[CH:141]=[CH2:112]', '39 41 H 16.12 -9.48 C:15 21.04 -6.25 C:16 17.35 -5.55 C:2004 10.08 -5.57 C:6001 18.27 -14.86 C:18002 11.27 -14.73 C:19002 17.71 -16.70 C:2201 10.06 -8.37 C:17 19.83 -9.78 C:20 18.42 -8.85 O 12.48 -12.63 O 15.37 -16.03 O 13.71 -7.70 C:14 19.83 -5.55 C:3 13.69 -11.91 C:2003 11.28 -6.28 C:12 18.60 -7.65 C:11 17.35 -8.36 C:7 18.60 -11.91 C:1 14.90 -9.78 O 18.46 -13.47 O 13.69 -14.73 O 17.13 -14.34 O 12.48 -9.79 O 16.11 -14.74 C:13 18.60 -6.25 C:18001 12.48 -14.03 C:19001 16.73 -15.69 C:2001 12.49 -8.39 C:4 14.90 -12.62 C:2002 11.28 -7.68 C:8 18.60 -10.49 C:2 13.69 -10.49 C:18 14.90 -14.03 C:6 17.35 -12.62 C:19 16.15 -13.33 C:10 16.12 -10.49 C:9 17.35 -9.78 C:5 16.12 -11.91 37 1 -1 2 14 2 3 26 2 4 16 1 5 21 1 6 27 1 7 28 1 8 31 1 32 9 -1 38 10 -2 11 27 2 12 28 2 13 29 2 14 26 1 15 30 2 15 33 1 16 31 1 17 18 1 17 26 1 18 38 1 19 32 1 19 35 1 20 33 1 20 37 1 35 21 -1 22 27 1 34 22 -1 23 28 1 36 23 -1 24 29 1 33 24 -1 25 34 1 25 36 1 29 31 1 30 34 1 30 39 1 32 38 1 35 39 1 39 36 -1 37 38 1 37 39 1', '39 41 H 16.12 -9.48 C 21.04 -6.25 C 17.35 -5.55 C 10.08 -5.57 C 18.27 -14.86 C 11.27 -14.73 C 17.71 -16.70 C 10.06 -8.37 C 19.83 -9.78 C 18.42 -8.85 O 12.48 -12.63 O 15.37 -16.03 O 13.71 -7.70 C 19.83 -5.55 C 13.69 -11.91 C 11.28 -6.28 C 18.60 -7.65 C 17.35 -8.36 C 18.60 -11.91 C 14.90 -9.78 O 18.46 -13.47 O 13.69 -14.73 O 17.13 -14.34 O 12.48 -9.79 O 16.11 -14.74 C 18.60 -6.25 C 12.48 -14.03 C 16.73 -15.69 C 12.49 -8.39 C 14.90 -12.62 C 11.28 -7.68 C 18.60 -10.49 C 13.69 -10.49 C 14.90 -14.03 C 17.35 -12.62 C 16.15 -13.33 C 16.12 -10.49 C 17.35 -9.78 C 16.12 -11.91 37 1 -1 2 14 2 3 26 2 4 16 1 5 21 1 6 27 1 7 28 1 8 31 1 32 9 -1 38 10 -2 11 27 2 12 28 2 13 29 2 14 26 1 15 30 2 15 33 1 16 31 1 17 18 1 17 26 1 18 38 1 19 32 1 19 35 1 20 33 1 20 37 1 35 21 -1 22 27 1 34 22 -1 23 28 1 36 23 -1 24 29 1 33 24 -1 25 34 1 25 36 1 29 31 1 30 34 1 30 39 1 32 38 1 35 39 1 39 36 -1 37 38 1 37 39 1', '39 41 H 16.12 -9.48 C:112 21.04 -6.25 C:116 17.35 -5.55 C:12 10.08 -5.57 C 18.27 -14.86 C:22 11.27 -14.73 C:22 17.71 -16.70 C:17 10.06 -8.37 C:16 19.83 -9.78 C:26 18.42 -8.85 O 12.48 -12.63 O 15.37 -16.03 O 13.71 -7.70 C:141 19.83 -5.55 C:121 13.69 -11.91 C:27 11.28 -6.28 C:24 18.60 -7.65 C:28 17.35 -8.36 C:31 18.60 -11.91 C:27 14.90 -9.78 O 18.46 -13.47 O 13.69 -14.73 O 17.13 -14.34 O 12.48 -9.79 O 16.11 -14.74 C:146 18.60 -6.25 C:170 12.48 -14.03 C:170 16.73 -15.69 C:176 12.49 -8.39 C:145 14.90 -12.62 C:41 11.28 -7.68 C:37 18.60 -10.49 C:66 13.69 -10.49 C:96 14.90 -14.03 C:82 17.35 -12.62 C:98 16.15 -13.33 C:37 16.12 -10.49 C:38 17.35 -9.78 C:53 16.12 -11.91 37 1 -1 2 14 2 3 26 2 4 16 1 5 21 1 6 27 1 7 28 1 8 31 1 32 9 -1 38 10 -2 11 27 2 12 28 2 13 29 2 14 26 1 15 30 2 15 33 1 16 31 1 17 18 1 17 26 1 18 38 1 19 32 1 19 35 1 20 33 1 20 37 1 35 21 -1 22 27 1 34 22 -1 23 28 1 36 23 -1 24 29 1 33 24 -1 25 34 1 25 36 1 29 31 1 30 34 1 30 39 1 32 38 1 35 39 1 39 36 -1 37 38 1 37 39 1', 'C30H44O8', 532.332, 'C', 'np02_100_13', 1963, '', 'Clerodanes', '1', 1, NULL, NULL),
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(563, 'Dunniana acid A', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][C:2]([C:3](=O)O)=[C:4]([CH3:18])[C@:5]1([CH3:19])[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][CH2:12][CH:13]([CH3:16])[CH2:14][C:15](=O)O', '[H][C@]12CC(C(=O)O)=C(C)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)CC(=O)O', '[H][C@:54]12[CH2:29][C:126]([C:173](=O)O)=[C:169]([CH3:12])[C@:51]1([CH3:17])[CH2:34][CH2:28][C@@H:38]([CH3:15])[C@:37]2([CH3:18])[CH2:37][CH2:29][CH:31]([CH3:20])[CH2:41][C:180](=O)O', '25 26 H 15.84 -11.73 C:18 14.08 -15.92 C:16 17.08 -7.76 C:17 19.54 -12.03 C:19 15.87 -15.59 C:20 18.15 -11.10 O 18.33 -5.66 O 11.57 -12.24 O 20.75 -5.66 O 11.56 -14.67 C:12 18.33 -9.89 C:7 18.33 -14.17 C:6 17.08 -14.88 C:11 17.08 -10.60 C:14 19.54 -7.76 C:1 14.51 -12.31 C:15 19.54 -6.36 C:3 12.27 -13.46 C:4 14.51 -14.59 C:2 13.69 -13.46 C:13 18.33 -8.48 C:8 18.33 -12.74 C:10 15.84 -12.74 C:5 15.84 -14.17 C:9 17.08 -12.03 23 1 -1 2 19 1 3 21 1 22 4 -2 24 5 -2 25 6 -2 7 17 2 8 18 2 9 17 1 10 18 1 11 14 1 11 21 1 12 13 1 12 22 1 13 24 1 14 25 1 15 17 1 15 21 1 16 20 1 16 23 1 18 20 1 19 20 2 19 24 1 22 25 1 23 24 1 23 25 1', '25 26 H 15.84 -11.73 C 14.08 -15.92 C 17.08 -7.76 C 19.54 -12.03 C 15.87 -15.59 C 18.15 -11.10 O 18.33 -5.66 O 11.57 -12.24 O 20.75 -5.66 O 11.56 -14.67 C 18.33 -9.89 C 18.33 -14.17 C 17.08 -14.88 C 17.08 -10.60 C 19.54 -7.76 C 14.51 -12.31 C 19.54 -6.36 C 12.27 -13.46 C 14.51 -14.59 C 13.69 -13.46 C 18.33 -8.48 C 18.33 -12.74 C 15.84 -12.74 C 15.84 -14.17 C 17.08 -12.03 23 1 -1 2 19 1 3 21 1 22 4 -2 24 5 -2 25 6 -2 7 17 2 8 18 2 9 17 1 10 18 1 11 14 1 11 21 1 12 13 1 12 22 1 13 24 1 14 25 1 15 17 1 15 21 1 16 20 1 16 23 1 18 20 1 19 20 2 19 24 1 22 25 1 23 24 1 23 25 1', '25 26 H 15.84 -11.73 C:12 14.08 -15.92 C:20 17.08 -7.76 C:15 19.54 -12.03 C:17 15.87 -15.59 C:18 18.15 -11.10 O 18.33 -5.66 O 11.57 -12.24 O 20.75 -5.66 O 11.56 -14.67 C:29 18.33 -9.89 C:28 18.33 -14.17 C:34 17.08 -14.88 C:37 17.08 -10.60 C:41 19.54 -7.76 C:29 14.51 -12.31 C:180 19.54 -6.36 C:173 12.27 -13.46 C:169 14.51 -14.59 C:126 13.69 -13.46 C:31 18.33 -8.48 C:38 18.33 -12.74 C:54 15.84 -12.74 C:51 15.84 -14.17 C:37 17.08 -12.03 23 1 -1 2 19 1 3 21 1 22 4 -2 24 5 -2 25 6 -2 7 17 2 8 18 2 9 17 1 10 18 1 11 14 1 11 21 1 12 13 1 12 22 1 13 24 1 14 25 1 15 17 1 15 21 1 16 20 1 16 23 1 18 20 1 19 20 2 19 24 1 22 25 1 23 24 1 23 25 1', 'C20H32O4', 336.22, 'C', 'np02_392_1', 849, '', '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
(564, 'Dunniana acid B', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][C:2]([CH:3]=O)=[C:4]([CH3:18])[C@:5]1([CH3:19])[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][CH2:12][CH:13]([CH3:16])[CH2:14][C:15](=O)O', '[H][C@]12CC(C=O)=C(C)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)CC(=O)O', '[H][C@:54]12[CH2:26][C:137]([CH:189]=O)=[C:172]([CH3:10])[C@:51]1([CH3:17])[CH2:34][CH2:28][C@@H:37]([CH3:15])[C@:38]2([CH3:18])[CH2:37][CH2:30][CH:31]([CH3:20])[CH2:41][C:179](=O)O', '24 25 H 15.23 -12.07 C:18 13.47 -16.26 C:16 16.47 -8.10 C:17 18.93 -12.37 C:19 15.26 -15.93 C:20 17.54 -11.44 O 10.96 -12.58 O 17.72 -6.00 O 20.14 -6.00 C:3 11.66 -13.80 C:12 17.72 -10.23 C:7 17.72 -14.51 C:6 16.47 -15.22 C:11 16.47 -10.94 C:14 18.93 -8.10 C:1 13.90 -12.65 C:15 18.93 -6.70 C:4 13.90 -14.93 C:2 13.08 -13.80 C:13 17.72 -8.82 C:8 17.72 -13.08 C:10 15.23 -13.08 C:5 15.23 -14.51 C:9 16.47 -12.37 22 1 -1 2 18 1 3 20 1 21 4 -2 23 5 -2 24 6 -2 7 10 2 8 17 2 9 17 1 10 19 1 11 14 1 11 20 1 12 13 1 12 21 1 13 23 1 14 24 1 15 17 1 15 20 1 16 19 1 16 22 1 18 19 2 18 23 1 21 24 1 22 23 1 22 24 1', '24 25 H 15.23 -12.07 C 13.47 -16.26 C 16.47 -8.10 C 18.93 -12.37 C 15.26 -15.93 C 17.54 -11.44 O 10.96 -12.58 O 17.72 -6.00 O 20.14 -6.00 C 11.66 -13.80 C 17.72 -10.23 C 17.72 -14.51 C 16.47 -15.22 C 16.47 -10.94 C 18.93 -8.10 C 13.90 -12.65 C 18.93 -6.70 C 13.90 -14.93 C 13.08 -13.80 C 17.72 -8.82 C 17.72 -13.08 C 15.23 -13.08 C 15.23 -14.51 C 16.47 -12.37 22 1 -1 2 18 1 3 20 1 21 4 -2 23 5 -2 24 6 -2 7 10 2 8 17 2 9 17 1 10 19 1 11 14 1 11 20 1 12 13 1 12 21 1 13 23 1 14 24 1 15 17 1 15 20 1 16 19 1 16 22 1 18 19 2 18 23 1 21 24 1 22 23 1 22 24 1', '24 25 H 15.23 -12.07 C:10 13.47 -16.26 C:20 16.47 -8.10 C:15 18.93 -12.37 C:17 15.26 -15.93 C:18 17.54 -11.44 O 10.96 -12.58 O 17.72 -6.00 O 20.14 -6.00 C:189 11.66 -13.80 C:30 17.72 -10.23 C:28 17.72 -14.51 C:34 16.47 -15.22 C:37 16.47 -10.94 C:41 18.93 -8.10 C:26 13.90 -12.65 C:179 18.93 -6.70 C:172 13.90 -14.93 C:137 13.08 -13.80 C:31 17.72 -8.82 C:37 17.72 -13.08 C:54 15.23 -13.08 C:51 15.23 -14.51 C:38 16.47 -12.37 22 1 -1 2 18 1 3 20 1 21 4 -2 23 5 -2 24 6 -2 7 10 2 8 17 2 9 17 1 10 19 1 11 14 1 11 20 1 12 13 1 12 21 1 13 23 1 14 24 1 15 17 1 15 20 1 16 19 1 16 22 1 18 19 2 18 23 1 21 24 1 22 23 1 22 24 1', 'C20H32O3', 320.22, 'C', 'np02_392_2', 849, '', 'Clerodanes', '1', 1, NULL, NULL),
(565, '', 'rel-(3R,4S,5R,7R,8S,9R,10S,12R,20S)-7-acetoxy-15,16,12,20-diepoxy-3,4-dihydroxy-20-methoxyneocleroda-13(16),14-diene', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][C@@H:3](O)[C@@:4]([CH3:18])(O)[C@:5]1([CH3:19])[CH2:6][C@@H:7](O[C:7001]([CH3:7002])=O)[C@@H:8]([CH3:17])[C@:9]24[CH2:11][C@H:12]([c:13]3[cH:14][cH:15]o[cH:16]3)O[C@@H:20]4O[CH3:20001]', '[H][C@]12CC[C@@H](O)[C@@](C)(O)[C@]1(C)C[C@@H](OC(C)=O)[C@@H](C)[C@]24C[C@H](c3ccoc3)O[C@@H]4OC', '[H][C@:46]12[CH2:19][CH2:32][C@@H:77](O)[C@@:76]([CH3:22])(O)[C@:41]1([CH3:19])[CH2:37][C@@H:76](O[C:171]([CH3:22])=O)[C@@H:46]([CH3:15])[C@:54]24[CH2:43][C@H:72]([c:130]3[cH:110][cH:144]o[cH:140]3)O[C@@H:108]4O[CH3:54]', '31 34 H 14.93 -11.09 C:20001 19.65 -10.19 C:7002 19.83 -16.31 C:17 18.62 -11.39 C:18 13.70 -15.65 C:19 14.96 -14.95 O 17.40 -16.31 O 11.25 -14.21 O 12.49 -14.94 C:15 13.80 -5.96 C:14 14.96 -6.76 C:16 13.14 -8.14 C:2 12.46 -12.09 C:1 13.70 -11.39 C:11 15.00 -10.58 C:6 16.15 -14.24 O 18.35 -9.67 O 18.61 -14.21 O 16.80 -9.20 O 12.67 -6.81 C:7001 18.61 -15.61 C:13 14.54 -8.11 C:3 12.46 -13.52 C:8 17.39 -12.09 C:12 15.40 -9.23 C:7 17.39 -13.52 C:20 17.25 -10.53 C:4 13.70 -14.24 C:10 14.93 -12.09 C:5 14.93 -13.52 C:9 16.15 -11.39 29 1 -1 2 17 1 3 21 1 24 4 -2 28 5 -1 30 6 -2 7 21 2 23 8 -2 28 9 -2 10 11 2 10 20 1 11 22 1 12 20 1 12 22 2 13 14 1 13 23 1 14 29 1 15 25 1 31 15 -1 16 26 1 16 30 1 27 17 -2 18 21 1 26 18 -2 19 25 1 19 27 1 25 22 -2 23 28 1 24 26 1 24 31 1 31 27 -2 28 30 1 29 30 1 29 31 1', '31 34 H 14.93 -11.09 C 19.65 -10.19 C 19.83 -16.31 C 18.62 -11.39 C 13.70 -15.65 C 14.96 -14.95 O 17.40 -16.31 O 11.25 -14.21 O 12.49 -14.94 C 13.80 -5.96 C 14.96 -6.76 C 13.14 -8.14 C 12.46 -12.09 C 13.70 -11.39 C 15.00 -10.58 C 16.15 -14.24 O 18.35 -9.67 O 18.61 -14.21 O 16.80 -9.20 O 12.67 -6.81 C 18.61 -15.61 C 14.54 -8.11 C 12.46 -13.52 C 17.39 -12.09 C 15.40 -9.23 C 17.39 -13.52 C 17.25 -10.53 C 13.70 -14.24 C 14.93 -12.09 C 14.93 -13.52 C 16.15 -11.39 29 1 -1 2 17 1 3 21 1 24 4 -2 28 5 -1 30 6 -2 7 21 2 23 8 -2 28 9 -2 10 11 2 10 20 1 11 22 1 12 20 1 12 22 2 13 14 1 13 23 1 14 29 1 15 25 1 31 15 -1 16 26 1 16 30 1 27 17 -2 18 21 1 26 18 -2 19 25 1 19 27 1 25 22 -2 23 28 1 24 26 1 24 31 1 31 27 -2 28 30 1 29 30 1 29 31 1', '31 34 H 14.93 -11.09 C:54 19.65 -10.19 C:22 19.83 -16.31 C:15 18.62 -11.39 C:22 13.70 -15.65 C:19 14.96 -14.95 O 17.40 -16.31 O 11.25 -14.21 O 12.49 -14.94 C:144 13.80 -5.96 C:110 14.96 -6.76 C:140 13.14 -8.14 C:32 12.46 -12.09 C:19 13.70 -11.39 C:43 15.00 -10.58 C:37 16.15 -14.24 O 18.35 -9.67 O 18.61 -14.21 O 16.80 -9.20 O 12.67 -6.81 C:171 18.61 -15.61 C:130 14.54 -8.11 C:77 12.46 -13.52 C:46 17.39 -12.09 C:72 15.40 -9.23 C:76 17.39 -13.52 C:108 17.25 -10.53 C:76 13.70 -14.24 C:46 14.93 -12.09 C:41 14.93 -13.52 C:54 16.15 -11.39 29 1 -1 2 17 1 3 21 1 24 4 -2 28 5 -1 30 6 -2 7 21 2 23 8 -2 28 9 -2 10 11 2 10 20 1 11 22 1 12 20 1 12 22 2 13 14 1 13 23 1 14 29 1 15 25 1 31 15 -1 16 26 1 16 30 1 27 17 -2 18 21 1 26 18 -2 19 25 1 19 27 1 25 22 -2 23 28 1 24 26 1 24 31 1 31 27 -2 28 30 1 29 30 1 29 31 1', 'C23H34O7', 422.25, 'C', 'np02_1180_1', 2372, '', 'Clerodanes', '1', 1, NULL, NULL),
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(579, '', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:10]24[CH2:1][CH2:2][C@@H:3]1O[C@@:4]13[CH:19](O[C:19001]([CH3:19002])=O)O[CH:18](O[CH3:18001])[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@@]24CC[C@@H]1O[C@@]13C(OC(C)=O)OC(OC)[C@@]23CC[C@H](C)[C@@]4(C)CCC5=CC(=O)OC5', '[H][C@@:38]24[CH2:18][CH2:26][C@@H:57]1O[C@@:69]13[CH:97](O[C:170]([CH3:21])=O)O[CH:110](O[CH3:55])[C@@:46]23[CH2:20][CH2:26][C@H:34]([CH3:17])[C@@:38]4([CH3:22])[CH2:39][CH2:24][C:171]5=[CH:115][C:174](=O)O[CH2:73]5', '31 35 H 15.75 -11.40 C:18001 17.82 -17.11 C:19002 11.08 -17.30 C:17 19.47 -11.70 C:20 18.09 -10.77 O 11.90 -15.02 O 20.07 -5.01 C:14 19.47 -7.43 C:12 18.29 -9.54 C:7 18.29 -13.88 C:2 13.29 -12.42 C:16 17.22 -7.24 C:11 16.98 -10.27 C:1 14.55 -11.70 C:6 17.04 -14.58 O 17.79 -15.71 O 17.76 -5.95 O 13.47 -16.86 O 15.89 -16.11 O 13.32 -15.28 C:19001 12.15 -16.39 C:15 19.16 -6.06 C:13 18.29 -8.13 C:8 18.29 -12.42 C:3 13.29 -13.88 C:18 16.51 -15.13 C:19 14.55 -15.94 C:10 15.75 -12.42 C:9 16.98 -11.70 C:4 14.55 -14.59 C:5 15.75 -13.88 28 1 -2 2 16 1 3 21 1 24 4 -1 29 5 -1 6 21 2 7 22 2 8 22 1 8 23 2 9 13 1 9 23 1 10 15 1 10 24 1 11 14 1 11 25 1 12 17 1 12 23 1 13 29 1 14 28 1 15 31 1 16 26 1 17 22 1 18 21 1 18 27 1 19 26 1 19 27 1 25 20 -1 30 20 -1 24 29 1 25 30 1 31 26 -2 30 27 -2 28 29 1 28 31 1 30 31 1', '31 35 H 15.75 -11.40 C 17.82 -17.11 C 11.08 -17.30 C 19.47 -11.70 C 18.09 -10.77 O 11.90 -15.02 O 20.07 -5.01 C 19.47 -7.43 C 18.29 -9.54 C 18.29 -13.88 C 13.29 -12.42 C 17.22 -7.24 C 16.98 -10.27 C 14.55 -11.70 C 17.04 -14.58 O 17.79 -15.71 O 17.76 -5.95 O 13.47 -16.86 O 15.89 -16.11 O 13.32 -15.28 C 12.15 -16.39 C 19.16 -6.06 C 18.29 -8.13 C 18.29 -12.42 C 13.29 -13.88 C 16.51 -15.13 C 14.55 -15.94 C 15.75 -12.42 C 16.98 -11.70 C 14.55 -14.59 C 15.75 -13.88 28 1 -2 2 16 1 3 21 1 24 4 -1 29 5 -1 6 21 2 7 22 2 8 22 1 8 23 2 9 13 1 9 23 1 10 15 1 10 24 1 11 14 1 11 25 1 12 17 1 12 23 1 13 29 1 14 28 1 15 31 1 16 26 1 17 22 1 18 21 1 18 27 1 19 26 1 19 27 1 25 20 -1 30 20 -1 24 29 1 25 30 1 31 26 -2 30 27 -2 28 29 1 28 31 1 30 31 1', '31 35 H 15.75 -11.40 C:55 17.82 -17.11 C:21 11.08 -17.30 C:17 19.47 -11.70 C:22 18.09 -10.77 O 11.90 -15.02 O 20.07 -5.01 C:115 19.47 -7.43 C:24 18.29 -9.54 C:26 18.29 -13.88 C:26 13.29 -12.42 C:73 17.22 -7.24 C:39 16.98 -10.27 C:18 14.55 -11.70 C:20 17.04 -14.58 O 17.79 -15.71 O 17.76 -5.95 O 13.47 -16.86 O 15.89 -16.11 O 13.32 -15.28 C:170 12.15 -16.39 C:174 19.16 -6.06 C:171 18.29 -8.13 C:34 18.29 -12.42 C:57 13.29 -13.88 C:110 16.51 -15.13 C:97 14.55 -15.94 C:38 15.75 -12.42 C:38 16.98 -11.70 C:69 14.55 -14.59 C:46 15.75 -13.88 28 1 -2 2 16 1 3 21 1 24 4 -1 29 5 -1 6 21 2 7 22 2 8 22 1 8 23 2 9 13 1 9 23 1 10 15 1 10 24 1 11 14 1 11 25 1 12 17 1 12 23 1 13 29 1 14 28 1 15 31 1 16 26 1 17 22 1 18 21 1 18 27 1 19 26 1 19 27 1 25 20 -1 30 20 -1 24 29 1 25 30 1 31 26 -2 30 27 -2 28 29 1 28 31 1 30 31 1', 'C23H32O7', 420.25, 'C', 'np96_5_15', 837, '', 'ent-Clerodanes', '1', 1, NULL, NULL),
(580, 'Amphiacrolide G Diacetate ', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:10]12[CH2:1][CH2:2][CH:3]=[C:4]([CH2:19]O[C:19001]([CH3:19002])=O)[C@:5]1([CH3:18])[C@H:6](O[C:6001]([CH3:6002])=O)[CH2:7][C@H:8]([CH3:17])[C@@:9]2([CH3:20])[CH2:11][CH2:12][C:13]3=[CH:14][C:15](=O)O[CH2:16]3', '[H][C@@]12CCC=C(COC(C)=O)[C@]1(C)[C@H](OC(C)=O)C[C@H](C)[C@@]2(C)CCC3=CC(=O)OC3', '[H][C@@:45]12[CH2:17][CH2:24][CH:130]=[C:136]([CH2:67]O[C:171]([CH3:21])=O)[C@:41]1([CH3:30])[C@H:81](O[C:171]([CH3:21])=O)[CH2:34][C@H:36]([CH3:16])[C@@:40]2([CH3:18])[CH2:35][CH2:22][C:171]3=[CH:115][C:174](=O)O[CH2:73]3', '31 33 H 15.40 -10.73 C:19002 11.76 -18.09 C:6002 17.78 -17.41 C:17 19.09 -11.03 C:20 17.69 -10.10 C:18 15.43 -14.59 O 14.18 -18.09 O 19.02 -15.34 O 19.38 -4.20 C:3 12.95 -13.17 C:14 19.01 -6.68 C:2 12.95 -11.75 C:12 17.87 -8.90 C:16 16.74 -6.68 C:19 14.18 -15.29 C:1 14.18 -11.03 C:11 16.62 -9.61 C:7 17.87 -13.17 O 12.97 -15.99 O 17.17 -5.34 O 16.59 -15.28 C:19001 12.97 -17.39 C:6001 17.79 -16.01 C:15 18.57 -5.34 C:13 17.87 -7.50 C:4 14.18 -13.88 C:8 17.87 -11.75 C:6 16.62 -13.88 C:10 15.40 -11.75 C:9 16.62 -11.03 C:5 15.40 -13.17 29 1 -2 2 22 1 3 23 1 27 4 -1 30 5 -1 31 6 -2 7 22 2 8 23 2 9 24 2 10 12 1 10 26 2 11 24 1 11 25 2 12 16 1 13 17 1 13 25 1 14 20 1 14 25 1 15 19 1 15 26 1 16 29 1 17 30 1 18 27 1 18 28 1 19 22 1 20 24 1 21 23 1 28 21 -1 26 31 1 27 30 1 28 31 1 29 30 1 29 31 1', '31 33 H 15.40 -10.73 C 11.76 -18.09 C 17.78 -17.41 C 19.09 -11.03 C 17.69 -10.10 C 15.43 -14.59 O 14.18 -18.09 O 19.02 -15.34 O 19.38 -4.20 C 12.95 -13.17 C 19.01 -6.68 C 12.95 -11.75 C 17.87 -8.90 C 16.74 -6.68 C 14.18 -15.29 C 14.18 -11.03 C 16.62 -9.61 C 17.87 -13.17 O 12.97 -15.99 O 17.17 -5.34 O 16.59 -15.28 C 12.97 -17.39 C 17.79 -16.01 C 18.57 -5.34 C 17.87 -7.50 C 14.18 -13.88 C 17.87 -11.75 C 16.62 -13.88 C 15.40 -11.75 C 16.62 -11.03 C 15.40 -13.17 29 1 -2 2 22 1 3 23 1 27 4 -1 30 5 -1 31 6 -2 7 22 2 8 23 2 9 24 2 10 12 1 10 26 2 11 24 1 11 25 2 12 16 1 13 17 1 13 25 1 14 20 1 14 25 1 15 19 1 15 26 1 16 29 1 17 30 1 18 27 1 18 28 1 19 22 1 20 24 1 21 23 1 28 21 -1 26 31 1 27 30 1 28 31 1 29 30 1 29 31 1', '31 33 H 15.40 -10.73 C:21 11.76 -18.09 C:21 17.78 -17.41 C:16 19.09 -11.03 C:18 17.69 -10.10 C:30 15.43 -14.59 O 14.18 -18.09 O 19.02 -15.34 O 19.38 -4.20 C:130 12.95 -13.17 C:115 19.01 -6.68 C:24 12.95 -11.75 C:22 17.87 -8.90 C:73 16.74 -6.68 C:67 14.18 -15.29 C:17 14.18 -11.03 C:35 16.62 -9.61 C:34 17.87 -13.17 O 12.97 -15.99 O 17.17 -5.34 O 16.59 -15.28 C:171 12.97 -17.39 C:171 17.79 -16.01 C:174 18.57 -5.34 C:171 17.87 -7.50 C:136 14.18 -13.88 C:36 17.87 -11.75 C:81 16.62 -13.88 C:45 15.40 -11.75 C:40 16.62 -11.03 C:41 15.40 -13.17 29 1 -2 2 22 1 3 23 1 27 4 -1 30 5 -1 31 6 -2 7 22 2 8 23 2 9 24 2 10 12 1 10 26 2 11 24 1 11 25 2 12 16 1 13 17 1 13 25 1 14 20 1 14 25 1 15 19 1 15 26 1 16 29 1 17 30 1 18 27 1 18 28 1 19 22 1 20 24 1 21 23 1 28 21 -1 26 31 1 27 30 1 28 31 1 29 30 1 29 31 1', 'C24H34O6', 418.261, 'C', 'np96_5_16', 837, '', '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
(581, 'Amphiacrolide H Diacetate ', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:10]12[CH2:1][CH2:2][CH:3]=[C:4]([CH2:19]O[C:19001]([CH3:19002])=O)[C@:5]1([CH2:18]O[C:18001]([CH3:18002])=O)[CH2:6][CH2:7][C@H:8]([CH3:17])[C@@:9]2([CH3:20])[CH2:11][CH2:12][C:13]3=[CH:14][C:15](=O)O[CH2:16]3', '[H][C@@]12CCC=C(COC(C)=O)[C@]1(COC(C)=O)CC[C@H](C)[C@@]2(C)CCC3=CC(=O)OC3', '[H][C@@:39]12[CH2:17][CH2:24][CH:133]=[C:134]([CH2:66]O[C:171]([CH3:21])=O)[C@:40]1([CH2:72]O[C:171]([CH3:21])=O)[CH2:31][CH2:28][C@H:37]([CH3:16])[C@@:40]2([CH3:18])[CH2:35][CH2:22][C:171]3=[CH:115][C:174](=O)O[CH2:73]3', '31 33 H 15.40 -10.73 C:19002 11.76 -18.09 C:18002 17.85 -17.39 C:17 19.09 -11.03 C:20 17.69 -10.10 O 14.18 -18.09 O 15.42 -17.37 O 19.38 -4.20 C:3 12.95 -13.17 C:14 19.01 -6.68 C:2 12.95 -11.75 C:12 17.87 -8.90 C:7 17.87 -13.17 C:16 16.74 -6.68 C:19 14.18 -15.29 C:1 14.18 -11.03 C:11 16.62 -9.61 C:6 16.62 -13.88 C:18 15.43 -14.59 O 12.97 -15.99 O 17.17 -5.34 O 16.65 -15.28 C:19001 12.97 -17.39 C:18001 16.64 -16.68 C:15 18.57 -5.34 C:13 17.87 -7.50 C:4 14.18 -13.88 C:8 17.87 -11.75 C:10 15.40 -11.75 C:9 16.62 -11.03 C:5 15.40 -13.17 29 1 -2 2 23 1 3 24 1 28 4 -1 30 5 -1 6 23 2 7 24 2 8 25 2 9 11 1 9 27 2 10 25 1 10 26 2 11 16 1 12 17 1 12 26 1 13 18 1 13 28 1 14 21 1 14 26 1 15 20 1 15 27 1 16 29 1 17 30 1 18 31 1 19 22 1 31 19 -2 20 23 1 21 25 1 22 24 1 27 31 1 28 30 1 29 30 1 29 31 1', '31 33 H 15.40 -10.73 C 11.76 -18.09 C 17.85 -17.39 C 19.09 -11.03 C 17.69 -10.10 O 14.18 -18.09 O 15.42 -17.37 O 19.38 -4.20 C 12.95 -13.17 C 19.01 -6.68 C 12.95 -11.75 C 17.87 -8.90 C 17.87 -13.17 C 16.74 -6.68 C 14.18 -15.29 C 14.18 -11.03 C 16.62 -9.61 C 16.62 -13.88 C 15.43 -14.59 O 12.97 -15.99 O 17.17 -5.34 O 16.65 -15.28 C 12.97 -17.39 C 16.64 -16.68 C 18.57 -5.34 C 17.87 -7.50 C 14.18 -13.88 C 17.87 -11.75 C 15.40 -11.75 C 16.62 -11.03 C 15.40 -13.17 29 1 -2 2 23 1 3 24 1 28 4 -1 30 5 -1 6 23 2 7 24 2 8 25 2 9 11 1 9 27 2 10 25 1 10 26 2 11 16 1 12 17 1 12 26 1 13 18 1 13 28 1 14 21 1 14 26 1 15 20 1 15 27 1 16 29 1 17 30 1 18 31 1 19 22 1 31 19 -2 20 23 1 21 25 1 22 24 1 27 31 1 28 30 1 29 30 1 29 31 1', '31 33 H 15.40 -10.73 C:21 11.76 -18.09 C:21 17.85 -17.39 C:16 19.09 -11.03 C:18 17.69 -10.10 O 14.18 -18.09 O 15.42 -17.37 O 19.38 -4.20 C:133 12.95 -13.17 C:115 19.01 -6.68 C:24 12.95 -11.75 C:22 17.87 -8.90 C:28 17.87 -13.17 C:73 16.74 -6.68 C:66 14.18 -15.29 C:17 14.18 -11.03 C:35 16.62 -9.61 C:31 16.62 -13.88 C:72 15.43 -14.59 O 12.97 -15.99 O 17.17 -5.34 O 16.65 -15.28 C:171 12.97 -17.39 C:171 16.64 -16.68 C:174 18.57 -5.34 C:171 17.87 -7.50 C:134 14.18 -13.88 C:37 17.87 -11.75 C:39 15.40 -11.75 C:40 16.62 -11.03 C:40 15.40 -13.17 29 1 -2 2 23 1 3 24 1 28 4 -1 30 5 -1 6 23 2 7 24 2 8 25 2 9 11 1 9 27 2 10 25 1 10 26 2 11 16 1 12 17 1 12 26 1 13 18 1 13 28 1 14 21 1 14 26 1 15 20 1 15 27 1 16 29 1 17 30 1 18 31 1 19 22 1 31 19 -2 20 23 1 21 25 1 22 24 1 27 31 1 28 30 1 29 30 1 29 31 1', 'C24H34O6', 418.261, 'C', 'np96_5_17', 837, '', 'ent-Clerodanes', '1', 1, NULL, NULL),
(582, '', '(12S,20S)-7r-Acetoxy-18-chloro-15,16-epoxy-4,6-dioxo-4,5-seco-neocleroda-5(19),13(16),14-triene 20-O-Acetyl 20,12-Hemiacetal', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]1([CH2:1][CH2:2][CH2:3][C:4](=O)[CH2:18]N)[C:5](=[CH2:19])[C:6](=O)[C@@H:7](O[C:7001]([CH3:7002])=O)[C@@H:8]([CH3:17])[C@:9]13[CH2:11][C@@H:12]([c:13]2[cH:14][cH:15]o[cH:16]2)O[C@H:20]3O[C:20001]([CH3:20002])=O', '[H][C@]1(CCCC(=O)CN)C(=C)C(=O)[C@@H](OC(C)=O)[C@@H](C)[C@]13C[C@@H](c2ccoc2)O[C@H]3OC(C)=O', '[H][C@:49]1([CH2:22][CH2:31][CH2:39][C:202](=O)[CH2:48]N)[C:146](=[CH2:123])[C:197](=O)[C@@H:77](O[C:170]([CH3:21])=O)[C@@H:40]([CH3:14])[C@:54]13[CH2:43][C@@H:74]([c:127]2[cH:109][cH:144]o[cH:140]2)O[C@H:98]3O[C:170]([CH3:21])=O', '34 36 H 15.59 -11.13 C:19 14.38 -14.27 C:20002 21.61 -10.42 C:7002 20.52 -16.36 C:17 19.31 -11.43 Cl 11.91 -14.21 O 19.97 -8.65 O 18.08 -16.36 O 9.47 -11.42 O 16.81 -15.69 C:15 14.46 -5.98 C:14 15.62 -6.78 C:16 13.80 -8.17 C:18 10.70 -13.51 C:2 13.12 -12.13 C:3 11.92 -11.42 C:1 14.36 -11.43 C:11 15.66 -10.62 O 19.27 -10.97 O 19.30 -14.26 O 17.48 -9.23 O 13.33 -6.83 C:20001 20.29 -10.01 C:7001 19.30 -15.66 C:4 10.69 -12.11 C:5 15.59 -13.57 C:6 16.83 -14.29 C:13 15.20 -8.14 C:8 18.07 -12.13 C:12 16.08 -9.26 C:20 17.93 -10.56 C:7 18.07 -13.57 C:10 15.59 -12.13 C:9 16.83 -11.43 33 1 -1 2 26 2 3 23 1 4 24 1 29 5 -2 6 14 1 7 23 2 8 24 2 9 25 2 10 27 2 11 12 2 11 22 1 12 28 1 13 22 1 13 28 2 14 25 1 15 16 1 15 17 1 16 25 1 17 33 1 18 30 1 34 18 -1 19 23 1 31 19 -1 20 24 1 32 20 -2 21 30 1 21 31 1 26 27 1 26 33 1 27 32 1 30 28 -1 29 32 1 29 34 1 34 31 -2 33 34 1', '34 36 H 15.59 -11.13 C 14.38 -14.27 C 21.61 -10.42 C 20.52 -16.36 C 19.31 -11.43 Cl 11.91 -14.21 O 19.97 -8.65 O 18.08 -16.36 O 9.47 -11.42 O 16.81 -15.69 C 14.46 -5.98 C 15.62 -6.78 C 13.80 -8.17 C 10.70 -13.51 C 13.12 -12.13 C 11.92 -11.42 C 14.36 -11.43 C 15.66 -10.62 O 19.27 -10.97 O 19.30 -14.26 O 17.48 -9.23 O 13.33 -6.83 C 20.29 -10.01 C 19.30 -15.66 C 10.69 -12.11 C 15.59 -13.57 C 16.83 -14.29 C 15.20 -8.14 C 18.07 -12.13 C 16.08 -9.26 C 17.93 -10.56 C 18.07 -13.57 C 15.59 -12.13 C 16.83 -11.43 33 1 -1 2 26 2 3 23 1 4 24 1 29 5 -2 6 14 1 7 23 2 8 24 2 9 25 2 10 27 2 11 12 2 11 22 1 12 28 1 13 22 1 13 28 2 14 25 1 15 16 1 15 17 1 16 25 1 17 33 1 18 30 1 34 18 -1 19 23 1 31 19 -1 20 24 1 32 20 -2 21 30 1 21 31 1 26 27 1 26 33 1 27 32 1 30 28 -1 29 32 1 29 34 1 34 31 -2 33 34 1', '34 36 H 15.59 -11.13 C:123 14.38 -14.27 C:21 21.61 -10.42 C:21 20.52 -16.36 C:14 19.31 -11.43 Cl 11.91 -14.21 O 19.97 -8.65 O 18.08 -16.36 O 9.47 -11.42 O 16.81 -15.69 C:144 14.46 -5.98 C:109 15.62 -6.78 C:140 13.80 -8.17 C:48 10.70 -13.51 C:31 13.12 -12.13 C:39 11.92 -11.42 C:22 14.36 -11.43 C:43 15.66 -10.62 O 19.27 -10.97 O 19.30 -14.26 O 17.48 -9.23 O 13.33 -6.83 C:170 20.29 -10.01 C:170 19.30 -15.66 C:202 10.69 -12.11 C:146 15.59 -13.57 C:197 16.83 -14.29 C:127 15.20 -8.14 C:40 18.07 -12.13 C:74 16.08 -9.26 C:98 17.93 -10.56 C:77 18.07 -13.57 C:49 15.59 -12.13 C:54 16.83 -11.43 33 1 -1 2 26 2 3 23 1 4 24 1 29 5 -2 6 14 1 7 23 2 8 24 2 9 25 2 10 27 2 11 12 2 11 22 1 12 28 1 13 22 1 13 28 2 14 25 1 15 16 1 15 17 1 16 25 1 17 33 1 18 30 1 34 18 -1 19 23 1 31 19 -1 20 24 1 32 20 -2 21 30 1 21 31 1 26 27 1 26 33 1 27 32 1 30 28 -1 29 32 1 29 34 1 34 31 -2 33 34 1', 'C24H31NO8', 461.267, 'C', 'np96_367_3', 1569, '', 'Clerodanes', '1', 1, NULL, NULL),
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