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
(7021, 'Pseudolaric acid B ', '', 'Terpenoids', 'Diterpenoids', 'Sphenolobanes', '[H][C@@:9]13[CH2:8][CH2:7][C@:6]2([CH2:5][CH:4]=[C:3]([C:11](=O)O[CH3:11001])[CH2:2][CH2:1][C@:10]12O)[C:12](=O)O[C@:13]3([CH3:14])[CH:15]=[CH:16][CH:17]=[C:18]([CH3:19])[C:20](=O)O', '[H][C@@]13CC[C@]2(CC=C(C(=O)OC)CC[C@]12O)C(=O)O[C@]3(C)C=CC=C(C)C(=O)O', '[H][C@@:54]13[CH2:24][CH2:35][C@:55]2([CH2:27][CH:143]=[C:134]([C:169](=O)O[CH3:52])[CH2:19][CH2:33][C@:79]12O)[C:170](=O)O[C@:84]3([CH3:28])[CH:144]=[CH:121][CH:137]=[C:128]([CH3:12])[C:175](=O)O', '29 31 H 16.70 -11.36 C:11001 9.45 -14.56 C:19 21.75 -8.44 C:14 19.38 -11.25 O 21.74 -5.65 O 10.79 -12.11 O 17.22 -16.60 O 19.34 -5.65 O 15.65 -11.27 C:16 19.34 -9.83 C:17 19.34 -8.45 C:4 13.38 -14.49 C:15 18.12 -10.60 C:2 13.38 -12.13 C:5 14.65 -14.76 C:1 14.65 -11.85 C:8 17.65 -13.31 C:7 16.90 -14.38 O 10.85 -14.56 O 18.83 -13.53 C:18 20.54 -7.74 C:20 20.54 -6.35 C:11 11.49 -13.31 C:12 17.22 -15.19 C:3 12.81 -13.31 C:13 18.12 -11.89 C:9 16.90 -12.26 C:10 15.65 -12.66 C:6 15.65 -13.97 27 1 -1 2 19 1 3 21 1 26 4 -2 5 22 2 6 23 2 7 24 2 8 22 1 28 9 -1 10 11 1 10 13 2 11 21 2 12 15 1 12 25 2 26 13 -1 14 16 1 14 25 1 15 29 1 16 28 1 17 18 1 17 27 1 18 29 1 19 23 1 20 24 1 20 26 1 21 22 1 23 25 1 29 24 -2 26 27 1 27 28 1 28 29 1', '29 31 H 16.70 -11.36 C 9.45 -14.56 C 21.75 -8.44 C 19.38 -11.25 O 21.74 -5.65 O 10.79 -12.11 O 17.22 -16.60 O 19.34 -5.65 O 15.65 -11.27 C 19.34 -9.83 C 19.34 -8.45 C 13.38 -14.49 C 18.12 -10.60 C 13.38 -12.13 C 14.65 -14.76 C 14.65 -11.85 C 17.65 -13.31 C 16.90 -14.38 O 10.85 -14.56 O 18.83 -13.53 C 20.54 -7.74 C 20.54 -6.35 C 11.49 -13.31 C 17.22 -15.19 C 12.81 -13.31 C 18.12 -11.89 C 16.90 -12.26 C 15.65 -12.66 C 15.65 -13.97 27 1 -1 2 19 1 3 21 1 26 4 -2 5 22 2 6 23 2 7 24 2 8 22 1 28 9 -1 10 11 1 10 13 2 11 21 2 12 15 1 12 25 2 26 13 -1 14 16 1 14 25 1 15 29 1 16 28 1 17 18 1 17 27 1 18 29 1 19 23 1 20 24 1 20 26 1 21 22 1 23 25 1 29 24 -2 26 27 1 27 28 1 28 29 1', '29 31 H 16.70 -11.36 C:52 9.45 -14.56 C:12 21.75 -8.44 C:28 19.38 -11.25 O 21.74 -5.65 O 10.79 -12.11 O 17.22 -16.60 O 19.34 -5.65 O 15.65 -11.27 C:121 19.34 -9.83 C:137 19.34 -8.45 C:143 13.38 -14.49 C:144 18.12 -10.60 C:19 13.38 -12.13 C:27 14.65 -14.76 C:33 14.65 -11.85 C:24 17.65 -13.31 C:35 16.90 -14.38 O 10.85 -14.56 O 18.83 -13.53 C:128 20.54 -7.74 C:175 20.54 -6.35 C:169 11.49 -13.31 C:170 17.22 -15.19 C:134 12.81 -13.31 C:84 18.12 -11.89 C:54 16.90 -12.26 C:79 15.65 -12.66 C:55 15.65 -13.97 27 1 -1 2 19 1 3 21 1 26 4 -2 5 22 2 6 23 2 7 24 2 8 22 1 28 9 -1 10 11 1 10 13 2 11 21 2 12 15 1 12 25 2 26 13 -1 14 16 1 14 25 1 15 29 1 16 28 1 17 18 1 17 27 1 18 29 1 19 23 1 20 24 1 20 26 1 21 22 1 23 25 1 29 24 -2 26 27 1 27 28 1 28 29 1', 'C21H26O7', 390.228, 'C', 'np95_57_6', 1286, '', '', '1', 1, NULL, NULL),
(7022, '', '3alpha,4alpha-Epoxy-18-hydroxysphenoloba-13E(15),16E-diene', 'Terpenoids', 'Diterpenoids', 'Sphenolobanes', '[H][C@@:10]23[CH2:1][CH2:2][C@@:3]1([CH3:11])O[C@H:4]1[CH2:5][C@@:6]2([CH3:12])[CH2:7][CH2:8][C@H:9]3[C:13]([CH3:14])=[CH:15][CH:16]=[CH:17][C:18]([CH3:19])([CH3:20])O', '[H][C@@]23CC[C@@]1(C)O[C@H]1C[C@@]2(C)CC[C@H]3C(C)=CC=CC(C)(C)O', '[H][C@@:58]23[CH2:23][CH2:36][C@@:60]1([CH3:23])O[C@H:61]1[CH2:41][C@@:44]2([CH3:18])[CH2:40][CH2:26][C@H:53]3[C:140]([CH3:13])=[CH:125][CH:123]=[CH:139][C:71]([CH3:30])([CH3:30])O', '23 25 H 14.36 -11.94 C:14 15.21 -10.11 C:19 18.74 -6.90 C:20 21.12 -7.58 C:11 9.99 -13.05 C:12 14.36 -15.80 O 20.16 -6.54 C:16 17.97 -9.53 C:15 17.54 -10.87 C:17 19.33 -9.23 C:8 16.55 -13.67 C:7 15.72 -14.83 C:2 11.87 -12.39 C:1 13.27 -12.07 C:5 13.27 -15.27 O 10.47 -14.84 C:13 16.16 -11.16 C:4 11.87 -14.96 C:9 15.72 -12.53 C:18 19.75 -7.88 C:3 11.25 -13.67 C:6 14.36 -14.38 C:10 14.36 -12.96 23 1 -2 2 17 1 3 20 1 4 20 1 21 5 -1 22 6 -1 7 20 1 8 9 1 8 10 2 9 17 2 10 20 1 11 12 1 11 19 1 12 22 1 13 14 1 13 21 1 14 23 1 15 18 1 15 22 1 18 16 -2 21 16 -2 19 17 -2 18 21 1 19 23 1 22 23 1', '23 25 H 14.36 -11.94 C 15.21 -10.11 C 18.74 -6.90 C 21.12 -7.58 C 9.99 -13.05 C 14.36 -15.80 O 20.16 -6.54 C 17.97 -9.53 C 17.54 -10.87 C 19.33 -9.23 C 16.55 -13.67 C 15.72 -14.83 C 11.87 -12.39 C 13.27 -12.07 C 13.27 -15.27 O 10.47 -14.84 C 16.16 -11.16 C 11.87 -14.96 C 15.72 -12.53 C 19.75 -7.88 C 11.25 -13.67 C 14.36 -14.38 C 14.36 -12.96 23 1 -2 2 17 1 3 20 1 4 20 1 21 5 -1 22 6 -1 7 20 1 8 9 1 8 10 2 9 17 2 10 20 1 11 12 1 11 19 1 12 22 1 13 14 1 13 21 1 14 23 1 15 18 1 15 22 1 18 16 -2 21 16 -2 19 17 -2 18 21 1 19 23 1 22 23 1', '23 25 H 14.36 -11.94 C:13 15.21 -10.11 C:30 18.74 -6.90 C:30 21.12 -7.58 C:23 9.99 -13.05 C:18 14.36 -15.80 O 20.16 -6.54 C:123 17.97 -9.53 C:125 17.54 -10.87 C:139 19.33 -9.23 C:26 16.55 -13.67 C:40 15.72 -14.83 C:36 11.87 -12.39 C:23 13.27 -12.07 C:41 13.27 -15.27 O 10.47 -14.84 C:140 16.16 -11.16 C:61 11.87 -14.96 C:53 15.72 -12.53 C:71 19.75 -7.88 C:60 11.25 -13.67 C:44 14.36 -14.38 C:58 14.36 -12.96 23 1 -2 2 17 1 3 20 1 4 20 1 21 5 -1 22 6 -1 7 20 1 8 9 1 8 10 2 9 17 2 10 20 1 11 12 1 11 19 1 12 22 1 13 14 1 13 21 1 14 23 1 15 18 1 15 22 1 18 16 -2 21 16 -2 19 17 -2 18 21 1 19 23 1 22 23 1', 'C20H32O2', 304.221, 'C', 'ph37_787_1', 2020, '', '', '1', 1, NULL, NULL),
(7023, '', '3alpha,4alpha-Epoxy-18-hydroxysphenoloba-13Z(15),16E-diene', 'Terpenoids', 'Diterpenoids', 'Sphenolobanes', '[H][C@@:10]23[CH2:1][CH2:2][C@@:3]1([CH3:11])O[C@H:4]1[CH2:5][C@@:6]2([CH3:12])[CH2:7][CH2:8][C@H:9]3[C:13]([CH3:14])=[CH:15][CH:16]=[CH:17][C:18]([CH3:20])([CH3:19])O', '[H][C@@]23CC[C@@]1(C)O[C@H]1C[C@@]2(C)CC[C@H]3C(C)=CC=CC(C)(C)O', '[H][C@@:58]23[CH2:23][CH2:36][C@@:60]1([CH3:23])O[C@H:61]1[CH2:41][C@@:44]2([CH3:18])[CH2:40][CH2:26][C@H:44]3[C:140]([CH3:19])=[CH:127][CH:122]=[CH:139][C:71]([CH3:30])([CH3:30])O', '23 25 H 13.81 -10.11 C:14 14.65 -8.29 C:20 21.67 -10.57 C:19 19.83 -12.21 C:11 9.44 -11.21 C:12 13.81 -13.96 O 21.26 -11.85 C:16 17.94 -10.10 C:15 16.98 -9.05 C:17 19.32 -9.81 C:8 15.99 -11.83 C:7 15.16 -12.99 C:2 11.32 -10.56 C:1 12.72 -10.24 C:5 12.72 -13.43 O 9.92 -13.00 C:13 15.60 -9.34 C:4 11.32 -13.12 C:9 15.16 -10.69 C:18 20.28 -10.86 C:3 10.70 -11.83 C:6 13.81 -12.54 C:10 13.81 -11.12 23 1 -2 2 17 1 3 20 1 4 20 1 21 5 -1 22 6 -1 7 20 1 8 9 1 8 10 2 9 17 2 10 20 1 11 12 1 11 19 1 12 22 1 13 14 1 13 21 1 14 23 1 15 18 1 15 22 1 18 16 -2 21 16 -2 19 17 -2 18 21 1 19 23 1 22 23 1', '23 25 H 13.81 -10.11 C 14.65 -8.29 C 21.67 -10.57 C 19.83 -12.21 C 9.44 -11.21 C 13.81 -13.96 O 21.26 -11.85 C 17.94 -10.10 C 16.98 -9.05 C 19.32 -9.81 C 15.99 -11.83 C 15.16 -12.99 C 11.32 -10.56 C 12.72 -10.24 C 12.72 -13.43 O 9.92 -13.00 C 15.60 -9.34 C 11.32 -13.12 C 15.16 -10.69 C 20.28 -10.86 C 10.70 -11.83 C 13.81 -12.54 C 13.81 -11.12 23 1 -2 2 17 1 3 20 1 4 20 1 21 5 -1 22 6 -1 7 20 1 8 9 1 8 10 2 9 17 2 10 20 1 11 12 1 11 19 1 12 22 1 13 14 1 13 21 1 14 23 1 15 18 1 15 22 1 18 16 -2 21 16 -2 19 17 -2 18 21 1 19 23 1 22 23 1', '23 25 H 13.81 -10.11 C:19 14.65 -8.29 C:30 21.67 -10.57 C:30 19.83 -12.21 C:23 9.44 -11.21 C:18 13.81 -13.96 O 21.26 -11.85 C:122 17.94 -10.10 C:127 16.98 -9.05 C:139 19.32 -9.81 C:26 15.99 -11.83 C:40 15.16 -12.99 C:36 11.32 -10.56 C:23 12.72 -10.24 C:41 12.72 -13.43 O 9.92 -13.00 C:140 15.60 -9.34 C:61 11.32 -13.12 C:44 15.16 -10.69 C:71 20.28 -10.86 C:60 10.70 -11.83 C:44 13.81 -12.54 C:58 13.81 -11.12 23 1 -2 2 17 1 3 20 1 4 20 1 21 5 -1 22 6 -1 7 20 1 8 9 1 8 10 2 9 17 2 10 20 1 11 12 1 11 19 1 12 22 1 13 14 1 13 21 1 14 23 1 15 18 1 15 22 1 18 16 -2 21 16 -2 19 17 -2 18 21 1 19 23 1 22 23 1', 'C20H32O2', 304.221, 'C+C', 'ph37_787_3', 2020, '', '', '1', 1, NULL, NULL),
(7024, '', '3alpha,4alpha-Epoxy-sphenoloba-l3E(l5),16E,18-triene', 'Terpenoids', 'Diterpenoids', 'Sphenolobanes', '[H][C@@:10]23[CH2:1][CH2:2][C@@:3]1([CH3:11])O[C@H:4]1[CH2:5][C@@:6]2([CH3:12])[CH2:7][CH2:8][C@H:9]3[C:13]([CH3:14])=[CH:15][CH:16]=[CH:17][C:18](=[CH2:20])[CH3:19]', '[H][C@@]23CC[C@@]1(C)O[C@H]1C[C@@]2(C)CC[C@H]3C(C)=CC=CC(=C)C', '[H][C@@:58]23[CH2:23][CH2:36][C@@:60]1([CH3:24])O[C@H:61]1[CH2:42][C@@:44]2([CH3:18])[CH2:40][CH2:26][C@H:53]3[C:41]([CH3:13])=[CH:126][CH:126]=[CH:134][C:142](=[CH2:116])[CH3:19]', '22 24 H 14.36 -11.94 C:20 21.12 -7.58 C:19 18.74 -6.90 C:14 15.21 -10.11 C:11 9.99 -13.05 C:12 14.36 -15.80 C:16 17.97 -9.53 C:17 19.33 -9.23 C:15 17.54 -10.87 C:8 16.55 -13.67 C:1 13.27 -12.07 C:7 15.72 -14.83 C:2 11.87 -12.39 C:5 13.27 -15.27 O 10.47 -14.84 C:18 19.75 -7.88 C:13 16.16 -11.16 C:4 11.87 -14.96 C:9 15.72 -12.53 C:10 14.36 -12.96 C:3 11.25 -13.67 C:6 14.36 -14.38 20 1 -2 2 16 2 3 16 1 4 17 1 21 5 -1 22 6 -1 7 8 2 7 9 1 8 16 1 9 17 2 10 12 1 10 19 1 11 13 1 11 20 1 12 22 1 13 21 1 14 18 1 14 22 1 18 15 -2 21 15 -2 19 17 -2 18 21 1 19 20 1 20 22 1', '22 24 H 14.36 -11.94 C 21.12 -7.58 C 18.74 -6.90 C 15.21 -10.11 C 9.99 -13.05 C 14.36 -15.80 C 17.97 -9.53 C 19.33 -9.23 C 17.54 -10.87 C 16.55 -13.67 C 13.27 -12.07 C 15.72 -14.83 C 11.87 -12.39 C 13.27 -15.27 O 10.47 -14.84 C 19.75 -7.88 C 16.16 -11.16 C 11.87 -14.96 C 15.72 -12.53 C 14.36 -12.96 C 11.25 -13.67 C 14.36 -14.38 20 1 -2 2 16 2 3 16 1 4 17 1 21 5 -1 22 6 -1 7 8 2 7 9 1 8 16 1 9 17 2 10 12 1 10 19 1 11 13 1 11 20 1 12 22 1 13 21 1 14 18 1 14 22 1 18 15 -2 21 15 -2 19 17 -2 18 21 1 19 20 1 20 22 1', '22 24 H 14.36 -11.94 C:116 21.12 -7.58 C:19 18.74 -6.90 C:13 15.21 -10.11 C:24 9.99 -13.05 C:18 14.36 -15.80 C:126 17.97 -9.53 C:134 19.33 -9.23 C:126 17.54 -10.87 C:26 16.55 -13.67 C:23 13.27 -12.07 C:40 15.72 -14.83 C:36 11.87 -12.39 C:42 13.27 -15.27 O 10.47 -14.84 C:142 19.75 -7.88 C:41 16.16 -11.16 C:61 11.87 -14.96 C:53 15.72 -12.53 C:58 14.36 -12.96 C:60 11.25 -13.67 C:44 14.36 -14.38 20 1 -2 2 16 2 3 16 1 4 17 1 21 5 -1 22 6 -1 7 8 2 7 9 1 8 16 1 9 17 2 10 12 1 10 19 1 11 13 1 11 20 1 12 22 1 13 21 1 14 18 1 14 22 1 18 15 -2 21 15 -2 19 17 -2 18 21 1 19 20 1 20 22 1', 'C20H30O', 286.221, 'C', 'ph37_787_5', 2020, '', '', '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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C:55 16.84 -11.56 50 1 -2 51 2 -1 3 36 2 4 26 1 5 36 1 6 37 1 7 38 1 44 8 -1 52 9 -1 10 37 2 11 38 2 12 39 2 13 40 2 14 41 2 15 16 2 15 45 1 16 46 1 17 18 1 17 19 2 18 22 2 19 23 1 20 21 2 20 24 1 21 29 1 22 42 1 23 42 2 24 43 2 25 29 2 25 43 1 26 39 1 27 30 1 54 27 -2 28 44 1 28 53 1 52 30 -2 31 37 1 48 31 -2 32 40 1 45 32 -1 33 39 1 47 33 -1 34 41 1 49 34 -1 35 38 1 53 35 -1 46 36 -1 40 42 1 41 43 1 44 47 1 45 54 1 46 51 1 47 50 1 48 50 1 48 54 1 49 52 1 49 53 1 50 53 1 51 52 1 51 54 1', 'C40H45NO11', 715.444, 'C', 'ph_40_1743_4', 1014, '', '', '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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(7060, '', '3-O-Propionyl-5,10,15-tri-O-acetyl-8,14-di-O-nicotinoyl-cyclomyrsinol', 'Terpenoids', 'Diterpenoids', 'Cyclomyrsinanes', '[H][C@@:9]13[CH2:18][C@:10]([CH3:19])(O[C:10001]([CH3:10002])=O)[C@:11]1([H])[C@@:12]2([H])[C@@:13]6([CH3:20])O[CH2:17][C@:6]2([C:7](=O)[C@@H:8]3O[C:8001](=O)[c:8002]4[cH:8006][cH:8005][cH:8004]n[cH:8003]4)[C@H:5](O[C:5001]([CH3:5002])=O)[C@@:4]5([H])[C@@H:3](O[C:3001](=O)[CH2:3002][CH3:3003])[C@@H:2]([CH3:16])[CH2:1][C@:15]5(O[C:15001]([CH3:15002])=O)[C@H:14]6O[C:14001](=O)[c:14002]7[cH:14006][cH:14005][cH:14004]n[cH:14003]7', '[H][C@@]13C[C@](C)(OC(C)=O)[C@]1([H])[C@@]2([H])[C@@]6(C)OC[C@]2(C(=O)[C@@H]3OC(=O)c4cccnc4)[C@H](OC(C)=O)[C@@]5([H])[C@@H](OC(=O)CC)[C@@H](C)C[C@]5(OC(C)=O)[C@H]6OC(=O)c7cccnc7', '[H][C@@:31]13[CH2:36][C@:78]([CH3:24])(O[C:170]([CH3:23])=O)[C@:42]1([H])[C@@:42]2([H])[C@@:90]6([CH3:22])O[CH2:68][C@:62]2([C:204](=O)[C@@H:74]3O[C:166](=O)[c:126]4[cH:138][cH:123][cH:154]n[cH:151]4)[C@H:68](O[C:169]([CH3:21])=O)[C@@:52]5([H])[C@@H:77](O[C:174](=O)[CH2:27][CH3:9])[C@@H:36]([CH3:14])[CH2:43][C@:90]5(O[C:168]([CH3:22])=O)[C@H:84]6O[C:165](=O)[c:126]7[cH:138][cH:123][cH:154]n[cH:151]7', '61 67 H 17.92 -11.31 H 12.19 -13.85 H 15.04 -9.43 H 14.40 -9.77 C:3003 8.30 -18.21 C:5002 13.33 -17.07 C:10002 18.92 -6.09 C:15002 8.77 -8.49 C:16 8.09 -13.91 C:19 15.41 -7.92 C:20 13.55 -8.49 O 11.44 -15.64 O 19.10 -8.59 O 8.25 -10.80 O 8.30 -15.43 O 19.41 -10.95 O 13.13 -7.28 O 15.64 -14.50 C:8005 21.85 -15.15 C:14005 10.86 -4.13 C:8004 23.06 -14.45 C:14004 9.46 -4.23 C:8006 20.64 -14.45 C:14006 11.64 -5.30 C:8003 21.85 -12.35 C:14003 9.63 -6.66 C:3002 9.52 -17.51 C:17 12.87 -12.13 C:1 9.65 -11.80 C:18 17.68 -9.62 N 23.06 -13.05 N 8.85 -5.50 O 12.53 -11.08 O 13.53 -14.64 O 18.20 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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
(7069, '', '(25S)-Spirost-5-en-3b-yl O-a-L-rhamnopyranosyl-(1-->2)-O-[O-b-D-glucopyranosyl-(1-->4)-a-L-rhamnopyranosyl-(1-->3)]-b-D-glucopyranoside', 'Steroids', 'Spirostanes', '', '[H][C@:16]8%10[CH2:15][C@@:14]7([H])[C@:8]6([H])[CH2:7][CH:6]=[C:5]5[CH2:4][C@@H:3](O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O[C@@H:301]2O[C@@H:305]([CH3:306])[C@H:304](O[C@@H:401]1O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]1O)[C@@H:303](O)[C@H:302]2O)[C@H:102]3O[C@@H:201]4O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]4O)[CH2:2][CH2:1][C@:10]5([CH3:19])[C@@:9]6([H])[CH2:11][CH2:12][C@:13]7([CH3:18])[C@@:17]8([H])[C@H:20]([CH3:21])[C@@:22]9([CH2:23][CH2:24][C@H:25]([CH3:27])[CH2:26]O9)O%10', 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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
(7078, 'Dinklagin A', '(-)-6-(3,3-Dimethylallyl)-7-hydroxy-6'''''',6''''''-dimethylchromeno-(4'',3'',2'''''',3'''''')-flavanone', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:6004][C:6003]([CH3:6301])=[CH:6002][CH2:6001][c:6]4[cH:5][c:10]3[C:4](=O)[CH2:3][C@@H:2]([c:101]2[cH:106][cH:105][c:104]1O[C:103003]([CH3:103004])([CH3:103005])[CH:103002]=[CH:103001][c:103]1[cH:102]2)O[c:9]3[cH:8][c:7]4O', 'CC(C)=CCc4cc3C(=O)C[C@@H](c2ccc1OC(C)(C)C=Cc1c2)Oc3cc4O', '[CH3:26][C:136]([CH3:18])=[CH:122][CH2:29][c:122]4[cH:129][c:115]3[C:192](=O)[CH2:45][C@@H:80]([c:131]2[cH:128][cH:117][c:154]1O[C:78]([CH3:29])([CH3:29])[CH:132]=[CH:122][c:122]1[cH:125]2)O[c:163]3[cH:104][c:162]4O', '29 32 C:6004 7.09 -12.52 C:6301 8.29 -14.62 C:103004 22.86 -7.63 C:103005 24.07 -9.73 O 15.57 -14.63 O 10.73 -10.43 C:103001 21.64 -11.13 C:103002 22.86 -10.43 C:6002 9.52 -12.53 C:106 18.00 -9.03 C:105 19.21 -8.33 C:8 13.16 -10.43 C:102 19.21 -11.13 C:5 13.16 -13.23 C:6001 10.73 -13.23 C:3 16.78 -12.53 O 15.57 -10.43 O 21.64 -8.33 C:6003 8.30 -13.22 C:4 15.57 -13.23 C:7 11.94 -11.13 C:103 20.42 -10.43 C:6 11.94 -12.53 C:101 18.00 -10.43 C:104 20.42 -9.03 C:9 14.36 -11.13 C:10 14.36 -12.53 C:2 16.78 -11.13 C:103003 22.86 -9.03 1 19 1 2 19 1 3 29 1 4 29 1 5 20 2 6 21 1 7 8 2 7 22 1 8 29 1 9 15 1 9 19 2 10 11 2 10 24 1 11 25 1 12 21 1 12 26 2 13 22 1 13 24 2 14 23 1 14 27 2 15 23 1 16 20 1 16 28 1 17 26 1 17 28 1 18 25 1 18 29 1 20 27 1 21 23 2 22 25 2 28 24 -2 26 27 1', '29 32 C 7.09 -12.52 C 8.29 -14.62 C 22.86 -7.63 C 24.07 -9.73 O 15.57 -14.63 O 10.73 -10.43 C 21.64 -11.13 C 22.86 -10.43 C 9.52 -12.53 C 18.00 -9.03 C 19.21 -8.33 C 13.16 -10.43 C 19.21 -11.13 C 13.16 -13.23 C 10.73 -13.23 C 16.78 -12.53 O 15.57 -10.43 O 21.64 -8.33 C 8.30 -13.22 C 15.57 -13.23 C 11.94 -11.13 C 20.42 -10.43 C 11.94 -12.53 C 18.00 -10.43 C 20.42 -9.03 C 14.36 -11.13 C 14.36 -12.53 C 16.78 -11.13 C 22.86 -9.03 1 19 1 2 19 1 3 29 1 4 29 1 5 20 2 6 21 1 7 8 2 7 22 1 8 29 1 9 15 1 9 19 2 10 11 2 10 24 1 11 25 1 12 21 1 12 26 2 13 22 1 13 24 2 14 23 1 14 27 2 15 23 1 16 20 1 16 28 1 17 26 1 17 28 1 18 25 1 18 29 1 20 27 1 21 23 2 22 25 2 28 24 -2 26 27 1', '29 32 C:26 7.09 -12.52 C:18 8.29 -14.62 C:29 22.86 -7.63 C:29 24.07 -9.73 O 15.57 -14.63 O 10.73 -10.43 C:122 21.64 -11.13 C:132 22.86 -10.43 C:122 9.52 -12.53 C:128 18.00 -9.03 C:117 19.21 -8.33 C:104 13.16 -10.43 C:125 19.21 -11.13 C:129 13.16 -13.23 C:29 10.73 -13.23 C:45 16.78 -12.53 O 15.57 -10.43 O 21.64 -8.33 C:136 8.30 -13.22 C:192 15.57 -13.23 C:162 11.94 -11.13 C:122 20.42 -10.43 C:122 11.94 -12.53 C:131 18.00 -10.43 C:154 20.42 -9.03 C:163 14.36 -11.13 C:115 14.36 -12.53 C:80 16.78 -11.13 C:78 22.86 -9.03 1 19 1 2 19 1 3 29 1 4 29 1 5 20 2 6 21 1 7 8 2 7 22 1 8 29 1 9 15 1 9 19 2 10 11 2 10 24 1 11 25 1 12 21 1 12 26 2 13 22 1 13 24 2 14 23 1 14 27 2 15 23 1 16 20 1 16 28 1 17 26 1 17 28 1 18 25 1 18 29 1 20 27 1 21 23 2 22 25 2 28 24 -2 26 27 1', 'C25H26O4', 390.265, 'C', 'ph_61_99_1', 1629, '', '', '1', 1, NULL, NULL),
(7079, 'Dinklagin B', '(+)-5,4'',5''''e-Trihydroxy-6'''',6''''-dimethylchromano-(7,6,2'''',3'''')-flavone', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:6301][C:6003]4([CH3:6302])O[c:7]3[cH:8][c:9]2o[c:2]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[cH:3][c:4](=O)[c:10]2[c:5](O)[c:6]3[CH2:6001][CH:6002]4O', 'CC4(C)Oc3cc2oc(c1ccc(O)cc1)cc(=O)c2c(O)c3CC4O', '[CH3:25][C:79]4([CH3:26])O[c:161]3[cH:95][c:156]2o[c:165]([c:123]1[cH:129][cH:116][c:160](O)[cH:116][cH:129]1)[cH:103][c:183](=O)[c:104]2[c:160](O)[c:105]3[CH2:21][CH:68]4O', '26 29 C:6301 9.83 -9.45 C:6302 8.84 -11.16 O 16.25 -14.30 O 22.31 -7.99 O 13.84 -14.30 O 8.98 -12.90 C:103 19.90 -7.99 C:105 21.10 -10.10 C:102 18.69 -8.68 C:106 19.90 -10.80 C:3 17.46 -12.20 C:8 13.83 -10.10 C:6001 11.40 -12.90 O 11.40 -10.10 O 16.25 -10.10 C:104 21.10 -8.68 C:101 18.69 -10.10 C:7 12.61 -10.80 C:2 17.46 -10.80 C:5 13.83 -12.90 C:6 12.61 -12.20 C:4 16.25 -12.90 C:9 15.03 -10.80 C:10 15.03 -12.20 C:6002 10.19 -12.20 C:6003 10.19 -10.80 1 26 1 2 26 1 3 22 2 4 16 1 5 20 1 6 25 1 7 9 2 7 16 1 8 10 1 8 16 2 9 17 1 10 17 2 11 19 2 11 22 1 12 18 1 12 23 2 13 21 1 13 25 1 14 18 1 14 26 1 15 19 1 15 23 1 17 19 1 18 21 2 20 21 1 20 24 2 22 24 1 23 24 1 25 26 1', '26 29 C 9.83 -9.45 C 8.84 -11.16 O 16.25 -14.30 O 22.31 -7.99 O 13.84 -14.30 O 8.98 -12.90 C 19.90 -7.99 C 21.10 -10.10 C 18.69 -8.68 C 19.90 -10.80 C 17.46 -12.20 C 13.83 -10.10 C 11.40 -12.90 O 11.40 -10.10 O 16.25 -10.10 C 21.10 -8.68 C 18.69 -10.10 C 12.61 -10.80 C 17.46 -10.80 C 13.83 -12.90 C 12.61 -12.20 C 16.25 -12.90 C 15.03 -10.80 C 15.03 -12.20 C 10.19 -12.20 C 10.19 -10.80 1 26 1 2 26 1 3 22 2 4 16 1 5 20 1 6 25 1 7 9 2 7 16 1 8 10 1 8 16 2 9 17 1 10 17 2 11 19 2 11 22 1 12 18 1 12 23 2 13 21 1 13 25 1 14 18 1 14 26 1 15 19 1 15 23 1 17 19 1 18 21 2 20 21 1 20 24 2 22 24 1 23 24 1 25 26 1', '26 29 C:25 9.83 -9.45 C:26 8.84 -11.16 O 16.25 -14.30 O 22.31 -7.99 O 13.84 -14.30 O 8.98 -12.90 C:116 19.90 -7.99 C:116 21.10 -10.10 C:129 18.69 -8.68 C:129 19.90 -10.80 C:103 17.46 -12.20 C:95 13.83 -10.10 C:21 11.40 -12.90 O 11.40 -10.10 O 16.25 -10.10 C:160 21.10 -8.68 C:123 18.69 -10.10 C:161 12.61 -10.80 C:165 17.46 -10.80 C:160 13.83 -12.90 C:105 12.61 -12.20 C:183 16.25 -12.90 C:156 15.03 -10.80 C:104 15.03 -12.20 C:68 10.19 -12.20 C:79 10.19 -10.80 1 26 1 2 26 1 3 22 2 4 16 1 5 20 1 6 25 1 7 9 2 7 16 1 8 10 1 8 16 2 9 17 1 10 17 2 11 19 2 11 22 1 12 18 1 12 23 2 13 21 1 13 25 1 14 18 1 14 26 1 15 19 1 15 23 1 17 19 1 18 21 2 20 21 1 20 24 2 22 24 1 23 24 1 25 26 1', 'C20H18O6', 354.21, 'A', 'ph_61_99_2', 1629, '', '', '1', 1, NULL, NULL),
(7080, 'Dinklagin C', '(+)6-(2e-Hydroxy-3-methyl-3-butenyl)-5,7,4''-trihydroxyflavone', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH2:6004]=[C:6003]([CH3:6301])[CH:6002](O)[CH2:6001][c:6]3[c:7](O)[cH:8][c:9]2o[c:2]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[cH:3][c:4](=O)[c:10]2[c:5]3O', 'C=C(C)C(O)Cc3c(O)cc2oc(c1ccc(O)cc1)cc(=O)c2c3O', '[CH2:110]=[C:148]([CH3:17])[CH:76](O)[CH2:29][c:110]3[c:164](O)[cH:94][c:157]2o[c:165]([c:122]1[cH:128][cH:116][c:162](O)[cH:116][cH:128]1)[cH:103][c:183](=O)[c:104]2[c:160]3O', '26 28 C:6004 8.31 -12.17 C:6301 9.51 -14.27 O 16.80 -14.28 O 22.87 -7.98 O 11.95 -10.08 O 14.39 -14.28 O 10.75 -10.78 C:103 20.44 -7.98 C:105 21.65 -10.08 C:102 19.23 -8.68 C:106 20.44 -10.78 C:3 18.01 -12.18 C:8 14.38 -10.08 C:6001 11.95 -12.88 O 16.80 -10.08 C:6003 9.52 -12.87 C:104 21.65 -8.68 C:7 13.16 -10.78 C:101 19.23 -10.08 C:2 18.01 -10.78 C:5 14.38 -12.88 C:6 13.16 -12.18 C:4 16.80 -12.88 C:9 15.59 -10.78 C:10 15.59 -12.18 C:6002 10.74 -12.18 1 16 2 2 16 1 3 23 2 4 17 1 5 18 1 6 21 1 7 26 1 8 10 2 8 17 1 9 11 1 9 17 2 10 19 1 11 19 2 12 20 2 12 23 1 13 18 1 13 24 2 14 22 1 14 26 1 15 20 1 15 24 1 16 26 1 18 22 2 19 20 1 21 22 1 21 25 2 23 25 1 24 25 1', '26 28 C 8.31 -12.17 C 9.51 -14.27 O 16.80 -14.28 O 22.87 -7.98 O 11.95 -10.08 O 14.39 -14.28 O 10.75 -10.78 C 20.44 -7.98 C 21.65 -10.08 C 19.23 -8.68 C 20.44 -10.78 C 18.01 -12.18 C 14.38 -10.08 C 11.95 -12.88 O 16.80 -10.08 C 9.52 -12.87 C 21.65 -8.68 C 13.16 -10.78 C 19.23 -10.08 C 18.01 -10.78 C 14.38 -12.88 C 13.16 -12.18 C 16.80 -12.88 C 15.59 -10.78 C 15.59 -12.18 C 10.74 -12.18 1 16 2 2 16 1 3 23 2 4 17 1 5 18 1 6 21 1 7 26 1 8 10 2 8 17 1 9 11 1 9 17 2 10 19 1 11 19 2 12 20 2 12 23 1 13 18 1 13 24 2 14 22 1 14 26 1 15 20 1 15 24 1 16 26 1 18 22 2 19 20 1 21 22 1 21 25 2 23 25 1 24 25 1', '26 28 C:110 8.31 -12.17 C:17 9.51 -14.27 O 16.80 -14.28 O 22.87 -7.98 O 11.95 -10.08 O 14.39 -14.28 O 10.75 -10.78 C:116 20.44 -7.98 C:116 21.65 -10.08 C:128 19.23 -8.68 C:128 20.44 -10.78 C:103 18.01 -12.18 C:94 14.38 -10.08 C:29 11.95 -12.88 O 16.80 -10.08 C:148 9.52 -12.87 C:162 21.65 -8.68 C:164 13.16 -10.78 C:122 19.23 -10.08 C:165 18.01 -10.78 C:160 14.38 -12.88 C:110 13.16 -12.18 C:183 16.80 -12.88 C:157 15.59 -10.78 C:104 15.59 -12.18 C:76 10.74 -12.18 1 16 2 2 16 1 3 23 2 4 17 1 5 18 1 6 21 1 7 26 1 8 10 2 8 17 1 9 11 1 9 17 2 10 19 1 11 19 2 12 20 2 12 23 1 13 18 1 13 24 2 14 22 1 14 26 1 15 20 1 15 24 1 16 26 1 18 22 2 19 20 1 21 22 1 21 25 2 23 25 1 24 25 1', 'C20H18O6', 354.21, 'M', 'ph_61_99_3', 1629, '', '', '1', 1, NULL, NULL),
(7081, 'Globulixanthone C', '1,7,8-Trihydroxy-2,2-dimethylpyrano[5'',6'':3,4]xanthone', 'Aromatics', 'Xanthones', '', '[CH3:106][C:102]4([CH3:105])[CH:103]=[CH:104][c:4]2[c:3]([cH:2][c:1](O)[c:9001]3[c:9](=O)[c:8001]1[c:8](O)[c:7](O)[cH:6][cH:5][c:10001]1o[c:4001]23)O4', 'CC4(C)C=Cc2c(cc(O)c3c(=O)c1c(O)c(O)ccc1oc23)O4', '[CH3:28][C:79]4([CH3:28])[CH:129]=[CH:114][c:104]2[c:156]([cH:95][c:161](O)[c:102]3[c:184](=O)[c:129]1[c:144](O)[c:137](O)[cH:124][cH:110][c:152]1o[c:156]23)O4', '24 27 C:106 19.82 -14.62 C:105 21.04 -12.52 O 14.97 -7.62 O 10.12 -9.02 O 17.40 -7.62 O 12.55 -7.62 C:104 17.40 -13.22 C:103 18.61 -13.92 C:6 11.34 -11.12 C:5 12.55 -11.82 C:2 18.61 -9.72 O 19.82 -11.82 O 14.97 -11.82 C:7 11.34 -9.72 C:1 17.40 -9.02 C:3 18.61 -11.12 C:8 12.55 -9.02 C:4 17.40 -11.82 C:9 14.97 -9.02 C:10001 13.76 -11.12 C:4001 16.19 -11.12 C:9001 16.19 -9.72 C:8001 13.76 -9.72 C:102 19.82 -13.22 1 24 1 2 24 1 3 19 2 4 14 1 5 15 1 6 17 1 7 8 2 7 18 1 8 24 1 9 10 1 9 14 2 10 20 2 11 15 2 11 16 1 12 16 1 12 24 1 13 20 1 13 21 1 14 17 1 15 22 1 16 18 2 17 23 2 18 21 1 19 22 1 19 23 1 20 23 1 21 22 2', '24 27 C 19.82 -14.62 C 21.04 -12.52 O 14.97 -7.62 O 10.12 -9.02 O 17.40 -7.62 O 12.55 -7.62 C 17.40 -13.22 C 18.61 -13.92 C 11.34 -11.12 C 12.55 -11.82 C 18.61 -9.72 O 19.82 -11.82 O 14.97 -11.82 C 11.34 -9.72 C 17.40 -9.02 C 18.61 -11.12 C 12.55 -9.02 C 17.40 -11.82 C 14.97 -9.02 C 13.76 -11.12 C 16.19 -11.12 C 16.19 -9.72 C 13.76 -9.72 C 19.82 -13.22 1 24 1 2 24 1 3 19 2 4 14 1 5 15 1 6 17 1 7 8 2 7 18 1 8 24 1 9 10 1 9 14 2 10 20 2 11 15 2 11 16 1 12 16 1 12 24 1 13 20 1 13 21 1 14 17 1 15 22 1 16 18 2 17 23 2 18 21 1 19 22 1 19 23 1 20 23 1 21 22 2', '24 27 C:28 19.82 -14.62 C:28 21.04 -12.52 O 14.97 -7.62 O 10.12 -9.02 O 17.40 -7.62 O 12.55 -7.62 C:114 17.40 -13.22 C:129 18.61 -13.92 C:124 11.34 -11.12 C:110 12.55 -11.82 C:95 18.61 -9.72 O 19.82 -11.82 O 14.97 -11.82 C:137 11.34 -9.72 C:161 17.40 -9.02 C:156 18.61 -11.12 C:144 12.55 -9.02 C:104 17.40 -11.82 C:184 14.97 -9.02 C:152 13.76 -11.12 C:156 16.19 -11.12 C:102 16.19 -9.72 C:129 13.76 -9.72 C:79 19.82 -13.22 1 24 1 2 24 1 3 19 2 4 14 1 5 15 1 6 17 1 7 8 2 7 18 1 8 24 1 9 10 1 9 14 2 10 20 2 11 15 2 11 16 1 12 16 1 12 24 1 13 20 1 13 21 1 14 17 1 15 22 1 16 18 2 17 23 2 18 21 1 19 22 1 19 23 1 20 23 1 21 22 2', 'C18H14O6', 326.189, 'D', 'ph_61_181_1', 1661, '', '', '1', 1, NULL, NULL),
(7082, 'Globulixanthone D ', '1,6-Dihydroxy-5-methoxy-7-(3-methylbut-2-enyl)xanthone', 'Aromatics', 'Xanthones', '', '[CH3:5001]O[c:5]2[c:6](O)[c:7]([CH2:101][CH:102]=[C:103]([CH3:104])[CH3:105])[cH:8][c:8001]3[c:9](=O)[c:9001]1[c:1](O)[cH:2][cH:3][cH:4][c:4001]1o[c:10001]23', 'COc2c(O)c(CC=C(C)C)cc3c(=O)c1c(O)cccc1oc23', '[CH3:62]O[c:134]2[c:153](O)[c:126]([CH2:28][CH:121]=[C:133]([CH3:26])[CH3:18])[cH:121][c:126]3[c:180](=O)[c:109]1[c:162](O)[cH:111][cH:136][cH:107][c:157]1o[c:155]23', '24 26 C:5001 13.74 -15.32 C:104 11.33 -6.92 C:105 10.11 -9.02 O 17.37 -9.02 O 19.82 -9.02 O 12.53 -13.22 C:102 12.54 -9.02 C:3 21.02 -12.52 C:2 21.02 -11.12 C:4 19.82 -13.22 C:8 14.96 -10.42 C:101 12.54 -10.42 O 14.96 -14.62 O 17.38 -13.22 C:103 11.32 -8.32 C:1 19.82 -10.42 C:7 13.75 -11.12 C:6 13.75 -12.52 C:5 14.96 -13.22 C:9 17.38 -10.42 C:4001 18.60 -12.52 C:8001 16.17 -11.12 C:10001 16.17 -12.52 C:9001 18.60 -11.12 1 13 1 2 15 1 3 15 1 4 20 2 5 16 1 6 18 1 7 12 1 7 15 2 8 9 1 8 10 2 9 16 2 10 21 1 11 17 1 11 22 2 12 17 1 13 19 1 14 21 1 14 23 1 16 24 1 17 18 2 18 19 1 19 23 2 20 22 1 20 24 1 21 24 2 22 23 1', '24 26 C 13.74 -15.32 C 11.33 -6.92 C 10.11 -9.02 O 17.37 -9.02 O 19.82 -9.02 O 12.53 -13.22 C 12.54 -9.02 C 21.02 -12.52 C 21.02 -11.12 C 19.82 -13.22 C 14.96 -10.42 C 12.54 -10.42 O 14.96 -14.62 O 17.38 -13.22 C 11.32 -8.32 C 19.82 -10.42 C 13.75 -11.12 C 13.75 -12.52 C 14.96 -13.22 C 17.38 -10.42 C 18.60 -12.52 C 16.17 -11.12 C 16.17 -12.52 C 18.60 -11.12 1 13 1 2 15 1 3 15 1 4 20 2 5 16 1 6 18 1 7 12 1 7 15 2 8 9 1 8 10 2 9 16 2 10 21 1 11 17 1 11 22 2 12 17 1 13 19 1 14 21 1 14 23 1 16 24 1 17 18 2 18 19 1 19 23 2 20 22 1 20 24 1 21 24 2 22 23 1', '24 26 C:62 13.74 -15.32 C:26 11.33 -6.92 C:18 10.11 -9.02 O 17.37 -9.02 O 19.82 -9.02 O 12.53 -13.22 C:121 12.54 -9.02 C:136 21.02 -12.52 C:111 21.02 -11.12 C:107 19.82 -13.22 C:121 14.96 -10.42 C:28 12.54 -10.42 O 14.96 -14.62 O 17.38 -13.22 C:133 11.32 -8.32 C:162 19.82 -10.42 C:126 13.75 -11.12 C:153 13.75 -12.52 C:134 14.96 -13.22 C:180 17.38 -10.42 C:157 18.60 -12.52 C:126 16.17 -11.12 C:155 16.17 -12.52 C:109 18.60 -11.12 1 13 1 2 15 1 3 15 1 4 20 2 5 16 1 6 18 1 7 12 1 7 15 2 8 9 1 8 10 2 9 16 2 10 21 1 11 17 1 11 22 2 12 17 1 13 19 1 14 21 1 14 23 1 16 24 1 17 18 2 18 19 1 19 23 2 20 22 1 20 24 1 21 24 2 22 23 1', 'C19H18O5', 326.2, 'C', 'ph_61_181_2', 1661, '', '', '1', 1, NULL, NULL),
(7083, 'Globulixanthone E', '', 'Aromatics', 'Xanthones', '', '[CH3:6001]O[c:6]3[c:7](O)[c:8](O)[c:8001]2[c:9](=O)[c:9001]1[c:1](O)[cH:2][cH:3][cH:4][c:4001]1o[c:10001]2[c:5]3[c:108]6[cH:107][cH:106][c:105]([CH2:301][CH:302]=[C:303]([CH3:304])[CH3:305])[c:110001]7o[c:104001]5[cH:104][c:103]4[CH:204]=[CH:203][C:202]([CH3:205])([CH3:206])O[c:102]4[cH:101][c:109001]5[c:109](=O)[c:108001]67', 'COc3c(O)c(O)c2c(=O)c1c(O)cccc1oc2c3c6ccc(CC=C(C)C)c7oc5cc4C=CC(C)(C)Oc4cc5c(=O)c67', '[CH3:62]O[c:153]3[c:155](O)[c:154](O)[c:105]2[c:181](=O)[c:109]1[c:163](O)[cH:112][cH:137][cH:108][c:158]1o[c:158]2[c:124]3[c:111]6[cH:112][cH:126][c:116]([CH2:23][CH:123]=[C:133]([CH3:18])[CH3:26])[c:154]7o[c:154]5[cH:97][c:108]4[CH:117]=[CH:129][C:78]([CH3:28])([CH3:28])O[c:159]4[cH:117][c:125]5[c:182](=O)[c:130]67', '46 52 C:6001 8.96 -7.73 C:304 12.56 -18.03 C:305 14.93 -18.03 C:205 21.20 -10.49 C:206 22.21 -12.19 O 14.92 -9.75 O 14.92 -4.30 O 17.28 -4.30 O 10.16 -5.67 O 12.54 -4.30 C:204 19.67 -13.91 C:203 20.85 -13.22 C:302 13.74 -15.98 C:3 18.47 -7.73 C:2 18.47 -6.36 C:106 11.37 -13.23 C:107 11.37 -11.85 C:4 17.28 -8.41 C:104 17.28 -13.92 C:101 17.28 -11.16 C:301 12.56 -15.30 O 10.16 -8.41 O 19.66 -11.16 O 14.92 -8.41 O 14.92 -13.92 C:303 13.74 -17.35 C:1 17.28 -5.67 C:103 18.48 -13.22 C:7 11.37 -6.36 C:105 12.55 -13.92 C:8 12.54 -5.67 C:102 18.47 -11.84 C:108 12.55 -11.16 C:6 11.37 -7.73 C:5 12.54 -8.41 C:109 14.92 -11.16 C:9 14.92 -5.67 C:4001 16.10 -7.73 C:104001 16.10 -13.23 C:109001 16.10 -11.85 C:110001 13.74 -13.23 C:10001 13.72 -7.73 C:9001 16.10 -6.36 C:8001 13.72 -6.36 C:108001 13.73 -11.85 C:202 20.85 -11.84 1 22 1 2 26 1 3 26 1 4 46 1 5 46 1 6 36 2 7 37 2 8 27 1 9 29 1 10 31 1 11 12 2 11 28 1 12 46 1 13 21 1 13 26 2 14 15 2 14 18 1 15 27 1 16 17 1 16 30 2 17 33 2 18 38 2 19 28 2 19 39 1 20 32 2 20 40 1 21 30 1 22 34 1 23 32 1 23 46 1 24 38 1 24 42 1 25 39 1 25 41 1 27 43 2 28 32 1 29 31 1 29 34 2 30 41 1 31 44 2 33 35 1 33 45 1 34 35 1 35 42 2 36 40 1 36 45 1 37 43 1 37 44 1 38 43 1 39 40 2 41 45 2 42 44 1', '46 52 C 8.96 -7.73 C 12.56 -18.03 C 14.93 -18.03 C 21.20 -10.49 C 22.21 -12.19 O 14.92 -9.75 O 14.92 -4.30 O 17.28 -4.30 O 10.16 -5.67 O 12.54 -4.30 C 19.67 -13.91 C 20.85 -13.22 C 13.74 -15.98 C 18.47 -7.73 C 18.47 -6.36 C 11.37 -13.23 C 11.37 -11.85 C 17.28 -8.41 C 17.28 -13.92 C 17.28 -11.16 C 12.56 -15.30 O 10.16 -8.41 O 19.66 -11.16 O 14.92 -8.41 O 14.92 -13.92 C 13.74 -17.35 C 17.28 -5.67 C 18.48 -13.22 C 11.37 -6.36 C 12.55 -13.92 C 12.54 -5.67 C 18.47 -11.84 C 12.55 -11.16 C 11.37 -7.73 C 12.54 -8.41 C 14.92 -11.16 C 14.92 -5.67 C 16.10 -7.73 C 16.10 -13.23 C 16.10 -11.85 C 13.74 -13.23 C 13.72 -7.73 C 16.10 -6.36 C 13.72 -6.36 C 13.73 -11.85 C 20.85 -11.84 1 22 1 2 26 1 3 26 1 4 46 1 5 46 1 6 36 2 7 37 2 8 27 1 9 29 1 10 31 1 11 12 2 11 28 1 12 46 1 13 21 1 13 26 2 14 15 2 14 18 1 15 27 1 16 17 1 16 30 2 17 33 2 18 38 2 19 28 2 19 39 1 20 32 2 20 40 1 21 30 1 22 34 1 23 32 1 23 46 1 24 38 1 24 42 1 25 39 1 25 41 1 27 43 2 28 32 1 29 31 1 29 34 2 30 41 1 31 44 2 33 35 1 33 45 1 34 35 1 35 42 2 36 40 1 36 45 1 37 43 1 37 44 1 38 43 1 39 40 2 41 45 2 42 44 1', '46 52 C:62 8.96 -7.73 C:18 12.56 -18.03 C:26 14.93 -18.03 C:28 21.20 -10.49 C:28 22.21 -12.19 O 14.92 -9.75 O 14.92 -4.30 O 17.28 -4.30 O 10.16 -5.67 O 12.54 -4.30 C:117 19.67 -13.91 C:129 20.85 -13.22 C:123 13.74 -15.98 C:137 18.47 -7.73 C:112 18.47 -6.36 C:126 11.37 -13.23 C:112 11.37 -11.85 C:108 17.28 -8.41 C:97 17.28 -13.92 C:117 17.28 -11.16 C:23 12.56 -15.30 O 10.16 -8.41 O 19.66 -11.16 O 14.92 -8.41 O 14.92 -13.92 C:133 13.74 -17.35 C:163 17.28 -5.67 C:108 18.48 -13.22 C:155 11.37 -6.36 C:116 12.55 -13.92 C:154 12.54 -5.67 C:159 18.47 -11.84 C:111 12.55 -11.16 C:153 11.37 -7.73 C:124 12.54 -8.41 C:182 14.92 -11.16 C:181 14.92 -5.67 C:158 16.10 -7.73 C:154 16.10 -13.23 C:125 16.10 -11.85 C:154 13.74 -13.23 C:158 13.72 -7.73 C:109 16.10 -6.36 C:105 13.72 -6.36 C:130 13.73 -11.85 C:78 20.85 -11.84 1 22 1 2 26 1 3 26 1 4 46 1 5 46 1 6 36 2 7 37 2 8 27 1 9 29 1 10 31 1 11 12 2 11 28 1 12 46 1 13 21 1 13 26 2 14 15 2 14 18 1 15 27 1 16 17 1 16 30 2 17 33 2 18 38 2 19 28 2 19 39 1 20 32 2 20 40 1 21 30 1 22 34 1 23 32 1 23 46 1 24 38 1 24 42 1 25 39 1 25 41 1 27 43 2 28 32 1 29 31 1 29 34 2 30 41 1 31 44 2 33 35 1 33 45 1 34 35 1 35 42 2 36 40 1 36 45 1 37 43 1 37 44 1 38 43 1 39 40 2 41 45 2 42 44 1', 'C37H30O9', 618.391, 'A', 'ph_61_181_3', 1661, '', '', '1', 1, NULL, NULL),
(7084, 'Isocrytoporic acid H', '3-Carboxy-2-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-naphthalen-1-ylmethoxy)-pentanedioic acid', 'Terpenoids', 'Sesquiterpenoids', 'Drimanes', '[H][C@@:5]12[CH2:6][CH:7]=[C:8]([CH3:12])[C@H:9]([CH2:11]O[C@@H:11001]([C:11101](=O)O)[C@H:11002]([CH2:11003][C:11301](=O)O)[C:11201](=O)O)[C@@:10]1([CH3:15])[CH2:1][CH2:2][CH2:3][C@@:4]2([CH3:14])[CH3:13]', '[H][C@@]12CC=C(C)[C@H](CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)[C@@]1(C)CCC[C@@]2(C)C', '[H][C@@:51]12[CH2:24][CH:123]=[C:134]([CH3:22])[C@H:55]([CH2:70]O[C@@H:80]([C:174](=O)O)[C@H:45]([CH2:33][C:175](=O)O)[C:174](=O)O)[C@@:36]1([CH3:15])[CH2:40][CH2:19][CH2:43][C@@:33]2([CH3:22])[CH3:34]', '29 30 H 13.18 -15.44 C:12 16.89 -12.27 C:14 11.04 -16.17 C:13 12.68 -16.31 C:15 13.18 -11.56 O 19.26 -6.66 O 15.64 -5.96 O 14.42 -6.66 O 20.48 -8.76 O 18.06 -5.96 O 13.20 -8.76 C:7 15.66 -14.41 C:2 10.70 -13.00 C:6 14.43 -15.12 C:3 10.70 -14.41 C:1 11.94 -12.27 C:11 14.43 -10.86 C:11003 18.06 -8.76 O 15.64 -10.17 C:11301 19.27 -8.06 C:8 15.66 -13.00 C:11201 16.85 -6.66 C:11101 14.42 -8.06 C:11002 16.85 -8.06 C:9 14.43 -12.27 C:11001 15.64 -8.76 C:4 11.94 -15.12 C:5 13.18 -14.41 C:10 13.18 -13.00 28 1 -2 2 21 1 27 3 -1 27 4 -2 29 5 -1 6 20 2 7 22 2 8 23 2 9 20 1 10 22 1 11 23 1 12 14 1 12 21 2 13 15 1 13 16 1 14 28 1 15 27 1 16 29 1 17 19 1 25 17 -1 18 20 1 18 24 1 19 26 1 21 25 1 24 22 -1 26 23 -1 24 26 1 25 29 1 27 28 1 28 29 1', '29 30 H 13.18 -15.44 C 16.89 -12.27 C 11.04 -16.17 C 12.68 -16.31 C 13.18 -11.56 O 19.26 -6.66 O 15.64 -5.96 O 14.42 -6.66 O 20.48 -8.76 O 18.06 -5.96 O 13.20 -8.76 C 15.66 -14.41 C 10.70 -13.00 C 14.43 -15.12 C 10.70 -14.41 C 11.94 -12.27 C 14.43 -10.86 C 18.06 -8.76 O 15.64 -10.17 C 19.27 -8.06 C 15.66 -13.00 C 16.85 -6.66 C 14.42 -8.06 C 16.85 -8.06 C 14.43 -12.27 C 15.64 -8.76 C 11.94 -15.12 C 13.18 -14.41 C 13.18 -13.00 28 1 -2 2 21 1 27 3 -1 27 4 -2 29 5 -1 6 20 2 7 22 2 8 23 2 9 20 1 10 22 1 11 23 1 12 14 1 12 21 2 13 15 1 13 16 1 14 28 1 15 27 1 16 29 1 17 19 1 25 17 -1 18 20 1 18 24 1 19 26 1 21 25 1 24 22 -1 26 23 -1 24 26 1 25 29 1 27 28 1 28 29 1', '29 30 H 13.18 -15.44 C:22 16.89 -12.27 C:22 11.04 -16.17 C:34 12.68 -16.31 C:15 13.18 -11.56 O 19.26 -6.66 O 15.64 -5.96 O 14.42 -6.66 O 20.48 -8.76 O 18.06 -5.96 O 13.20 -8.76 C:123 15.66 -14.41 C:19 10.70 -13.00 C:24 14.43 -15.12 C:43 10.70 -14.41 C:40 11.94 -12.27 C:70 14.43 -10.86 C:33 18.06 -8.76 O 15.64 -10.17 C:175 19.27 -8.06 C:134 15.66 -13.00 C:174 16.85 -6.66 C:174 14.42 -8.06 C:45 16.85 -8.06 C:55 14.43 -12.27 C:80 15.64 -8.76 C:33 11.94 -15.12 C:51 13.18 -14.41 C:36 13.18 -13.00 28 1 -2 2 21 1 27 3 -1 27 4 -2 29 5 -1 6 20 2 7 22 2 8 23 2 9 20 1 10 22 1 11 23 1 12 14 1 12 21 2 13 15 1 13 16 1 14 28 1 15 27 1 16 29 1 17 19 1 25 17 -1 18 20 1 18 24 1 19 26 1 21 25 1 24 22 -1 26 23 -1 24 26 1 25 29 1 27 28 1 28 29 1', 'C21H32O7', 396.228, 'C+M', 'ph_61_189_1', 282, '', '', '1', 1, NULL, NULL),
(7085, '', '3-Carboxy-2-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-naphthalen-1-ylmethoxy)-pentanedioic acid', 'Terpenoids', 'Sesquiterpenoids', 'Drimanes', '[H][C@@:5]12[CH2:6][CH:7]=[C:8]([CH3:12])[C@H:9]([CH2:11]O[C@@H:11001]([C:11101](=O)O)[C@H:11002]([CH2:11003][C:11301](=O)O)[C:11201](=O)O)[C@@:10]1([CH3:15])[CH2:1][CH2:2][C@H:3](O)[C@:4]2([CH3:13])[CH3:14]', '[H][C@@]12CC=C(C)[C@H](CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)[C@@]1(C)CC[C@H](O)[C@]2(C)C', '[H][C@@:51]12[CH2:24][CH:124]=[C:135]([CH3:22])[C@H:56]([CH2:71]O[C@@H:80]([C:174](=O)O)[C@H:46]([CH2:33][C:175](=O)O)[C:174](=O)O)[C@@:37]1([CH3:15])[CH2:39][CH2:28][C@H:80](O)[C@:40]2([CH3:29])[CH3:16]', '30 31 H 13.74 -15.45 C:12 17.45 -12.28 C:13 13.24 -16.32 C:14 11.60 -16.18 C:15 13.74 -11.57 O 19.84 -6.66 O 16.20 -5.96 O 14.98 -6.66 O 21.05 -8.75 O 18.62 -5.96 O 13.76 -8.75 O 10.04 -15.11 C:7 16.22 -14.42 C:2 11.26 -13.01 C:6 14.99 -15.13 C:1 12.50 -12.28 C:11 14.99 -10.87 C:11003 18.62 -8.75 O 16.20 -10.17 C:11301 19.84 -8.05 C:8 16.22 -13.01 C:11201 17.41 -6.66 C:11101 14.98 -8.05 C:3 11.26 -14.42 C:11002 17.41 -8.05 C:9 14.99 -12.28 C:11001 16.20 -8.75 C:4 12.50 -15.13 C:5 13.74 -14.42 C:10 13.74 -13.01 29 1 -2 2 21 1 28 3 -2 28 4 -1 30 5 -1 6 20 2 7 22 2 8 23 2 9 20 1 10 22 1 11 23 1 24 12 -1 13 15 1 13 21 2 14 16 1 14 24 1 15 29 1 16 30 1 17 19 1 26 17 -1 18 20 1 18 25 1 19 27 1 21 26 1 25 22 -1 27 23 -1 24 28 1 25 27 1 26 30 1 28 29 1 29 30 1', '30 31 H 13.74 -15.45 C 17.45 -12.28 C 13.24 -16.32 C 11.60 -16.18 C 13.74 -11.57 O 19.84 -6.66 O 16.20 -5.96 O 14.98 -6.66 O 21.05 -8.75 O 18.62 -5.96 O 13.76 -8.75 O 10.04 -15.11 C 16.22 -14.42 C 11.26 -13.01 C 14.99 -15.13 C 12.50 -12.28 C 14.99 -10.87 C 18.62 -8.75 O 16.20 -10.17 C 19.84 -8.05 C 16.22 -13.01 C 17.41 -6.66 C 14.98 -8.05 C 11.26 -14.42 C 17.41 -8.05 C 14.99 -12.28 C 16.20 -8.75 C 12.50 -15.13 C 13.74 -14.42 C 13.74 -13.01 29 1 -2 2 21 1 28 3 -2 28 4 -1 30 5 -1 6 20 2 7 22 2 8 23 2 9 20 1 10 22 1 11 23 1 24 12 -1 13 15 1 13 21 2 14 16 1 14 24 1 15 29 1 16 30 1 17 19 1 26 17 -1 18 20 1 18 25 1 19 27 1 21 26 1 25 22 -1 27 23 -1 24 28 1 25 27 1 26 30 1 28 29 1 29 30 1', '30 31 H 13.74 -15.45 C:22 17.45 -12.28 C:29 13.24 -16.32 C:16 11.60 -16.18 C:15 13.74 -11.57 O 19.84 -6.66 O 16.20 -5.96 O 14.98 -6.66 O 21.05 -8.75 O 18.62 -5.96 O 13.76 -8.75 O 10.04 -15.11 C:124 16.22 -14.42 C:28 11.26 -13.01 C:24 14.99 -15.13 C:39 12.50 -12.28 C:71 14.99 -10.87 C:33 18.62 -8.75 O 16.20 -10.17 C:175 19.84 -8.05 C:135 16.22 -13.01 C:174 17.41 -6.66 C:174 14.98 -8.05 C:80 11.26 -14.42 C:46 17.41 -8.05 C:56 14.99 -12.28 C:80 16.20 -8.75 C:40 12.50 -15.13 C:51 13.74 -14.42 C:37 13.74 -13.01 29 1 -2 2 21 1 28 3 -2 28 4 -1 30 5 -1 6 20 2 7 22 2 8 23 2 9 20 1 10 22 1 11 23 1 24 12 -1 13 15 1 13 21 2 14 16 1 14 24 1 15 29 1 16 30 1 17 19 1 26 17 -1 18 20 1 18 25 1 19 27 1 21 26 1 25 22 -1 27 23 -1 24 28 1 25 27 1 26 30 1 28 29 1 29 30 1', 'C21H32O8', 412.228, 'M', 'ph_61_189_2', 282, '', '', '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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10.27 -10.38 C:107 6.59 -6.87 C:83 12.73 -17.49 C:83 11.49 -12.50 C:83 9.04 -8.25 C:83 7.81 -8.96 C:55 25.15 -14.92 C:38 22.56 -17.49 C:40 20.08 -17.49 C:50 21.31 -16.76 C:84 23.80 -16.76 C:54 23.80 -15.36 66 1 -2 67 2 -1 69 3 -2 4 32 1 5 33 1 6 34 1 7 44 1 45 8 -1 46 9 -1 47 10 -2 68 11 -1 71 12 -1 13 23 1 44 14 -1 49 15 -1 50 16 -2 51 17 -2 52 18 -1 55 19 -2 56 20 -1 70 21 -1 22 24 1 22 43 2 57 23 -1 24 67 1 25 26 1 25 48 1 26 68 1 27 28 1 27 66 1 28 70 1 29 43 1 29 48 1 30 53 1 30 58 1 31 54 1 31 59 1 58 32 -2 59 33 -2 64 34 -1 35 45 1 35 53 1 36 46 1 36 54 1 48 37 -1 53 37 -1 38 47 1 38 60 1 54 39 -1 62 39 -2 40 57 1 40 61 1 60 41 -2 63 41 -2 61 42 -1 65 42 -1 43 68 1 44 66 1 45 62 1 46 63 1 47 65 1 49 50 1 49 51 1 50 57 1 51 61 1 52 60 1 52 64 1 55 56 1 55 69 1 56 71 1 58 62 1 59 63 1 64 65 1 66 71 1 67 69 1 67 70 1 68 69 1 70 71 1', 'C48H80O20', 976.525, 'P', 'ph_61_383_1', 1960, '', '', '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
(7104, 'Volubiloside B', 'Drevogenin D-3-O-b-D-glucopyranosyl(1?4)-6-deoxy-3-O-methyl-b-D-allopyranosyl-(1?4)-b-D-cymaropyranosyl-(1?4)-b-D-digitoxopyranoside', 'Steroids', 'Pregnanes', '', '[H][C@:17]7([C@@H:20]([CH3:21])O)[CH2:16][CH2:15][C@:14]8(O)[C@:8]6([H])[CH2:7][CH:6]=[C:5]5[CH2:4][C@@H:3](O[C@H:101]4[CH2:102][C@H:103](O)[C@H:104](O[C@H:201]3[CH2:202][C@H:203](O[CH3:203002])[C@H:204](O[C@@H:301]2O[C@H:305]([CH3:306])[C@@H:304](O[C@@H:401]1O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]1O)[C@@H:303](O[CH3:303002])[C@H:302]2O)[C@@H:205]([CH3:206])O3)[C@@H:105]([CH3:106])O4)[CH2:2][CH2:1][C@:10]5([CH3:19])[C@@:9]6([H])[C@H:11](O)[C@@H:12](O)[C@:13]78[CH3:18]', '[H][C@]7([C@@H](C)O)CC[C@]8(O)[C@]6([H])CC=C5C[C@@H](O[C@H]4C[C@H](O)[C@H](O[C@H]3C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](OC)[C@H]2O)[C@@H](C)O3)[C@@H](C)O4)CC[C@]5(C)[C@@]6([H])[C@H](O)[C@@H](O)[C@]78C', '[H][C@:55]7([C@@H:71]([CH3:24])O)[CH2:27][CH2:34][C@:84]8(O)[C@:38]6([H])[CH2:28][CH:122]=[C:141]5[CH2:40][C@@H:78](O[C@H:96]4[CH2:37][C@H:68](O)[C@H:83](O[C@H:100]3[CH2:39][C@H:78](O[CH3:59])[C@H:84](O[C@@H:104]2O[C@H:69]([CH3:18])[C@@H:83](O[C@@H:107]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]1O)[C@@H:83](O[CH3:62])[C@H:72]2O)[C@@H:69]([CH3:19])O3)[C@@H:69]([CH3:19])O4)[CH2:31][CH2:40][C@:40]5([CH3:19])[C@@:50]6([H])[C@H:72](O)[C@@H:81](O)[C@:54]78[CH3:12]', '70 77 H 25.04 -15.83 H 22.57 -16.41 H 21.38 -17.80 C:203002 7.86 -13.24 C:303002 10.25 -6.15 C:21 24.65 -12.50 C:106 13.95 -15.36 C:206 13.96 -12.50 C:306 6.59 -11.05 C:19 20.09 -16.07 C:18 23.81 -13.91 O 10.21 -4.74 O 27.00 -13.26 O 11.49 -19.62 O 4.15 -4.09 O 6.58 -2.67 O 4.18 -6.89 O 11.49 -8.29 O 20.09 -14.64 O 22.57 -13.21 O 23.81 -18.19 C:6 21.32 -19.62 C:406 8.99 -4.05 C:7 22.57 -18.90 C:2 17.64 -17.50 C:1 18.87 -16.76 C:16 25.99 -16.07 C:15 25.16 -17.23 C:4 18.87 -19.62 C:102 13.95 -19.62 C:202 10.27 -14.64 O 9.05 -12.52 O 9.04 -6.85 O 15.17 -17.50 O 12.73 -14.64 O 16.39 -19.62 O 9.04 -11.10 O 11.49 -16.76 O 7.79 -6.16 O 11.49 -11.10 O 6.60 -8.27 C:5 20.09 -18.90 C:20 25.60 -13.55 C:105 13.95 -16.76 C:205 12.73 -13.21 C:305 7.81 -10.37 C:103 12.73 -18.90 C:3 17.64 -18.90 C:403 5.38 -4.78 C:404 6.58 -4.07 C:402 5.38 -6.18 C:302 10.27 -8.97 C:101 15.17 -18.90 C:201 11.49 -15.36 C:11 21.32 -15.36 C:12 22.57 -14.64 C:405 7.79 -4.76 C:203 10.27 -13.21 C:301 10.27 -10.38 C:401 6.59 -6.87 C:104 12.73 -17.50 C:204 11.49 -12.50 C:304 7.81 -8.96 C:303 9.04 -8.25 C:17 25.16 -14.92 C:8 22.57 -17.50 C:10 20.09 -17.50 C:9 21.32 -16.76 C:14 23.81 -16.76 C:13 23.81 -15.36 65 1 -2 66 2 -1 68 3 -2 4 32 1 5 33 1 6 43 1 44 7 -1 45 8 -1 46 9 -2 67 10 -1 70 11 -1 12 23 1 43 13 -1 47 14 -2 49 15 -1 50 16 -2 51 17 -2 52 18 -1 55 19 -2 56 20 -1 69 21 -1 22 24 1 22 42 2 57 23 -1 24 66 1 25 26 1 25 48 1 26 67 1 27 28 1 27 65 1 28 69 1 29 42 1 29 48 1 30 47 1 30 53 1 31 54 1 31 58 1 58 32 -2 64 33 -1 34 44 1 34 53 1 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-18.90 C 5.38 -4.78 C 6.58 -4.07 C 5.38 -6.18 C 10.27 -8.97 C 15.17 -18.90 C 11.49 -15.36 C 21.32 -15.36 C 22.57 -14.64 C 7.79 -4.76 C 10.27 -13.21 C 10.27 -10.38 C 6.59 -6.87 C 12.73 -17.50 C 11.49 -12.50 C 7.81 -8.96 C 9.04 -8.25 C 25.16 -14.92 C 22.57 -17.50 C 20.09 -17.50 C 21.32 -16.76 C 23.81 -16.76 C 23.81 -15.36 65 1 -2 66 2 -1 68 3 -2 4 32 1 5 33 1 6 43 1 44 7 -1 45 8 -1 46 9 -2 67 10 -1 70 11 -1 12 23 1 43 13 -1 47 14 -2 49 15 -1 50 16 -2 51 17 -2 52 18 -1 55 19 -2 56 20 -1 69 21 -1 22 24 1 22 42 2 57 23 -1 24 66 1 25 26 1 25 48 1 26 67 1 27 28 1 27 65 1 28 69 1 29 42 1 29 48 1 30 47 1 30 53 1 31 54 1 31 58 1 58 32 -2 64 33 -1 34 44 1 34 53 1 35 45 1 35 54 1 48 36 -1 53 36 -1 37 46 1 37 59 1 54 38 -1 61 38 -2 39 57 1 39 60 1 59 40 -2 62 40 -2 60 41 -1 63 41 -1 42 67 1 43 65 1 44 61 1 45 62 1 46 63 1 47 61 1 49 50 1 49 51 1 50 57 1 51 60 1 52 59 1 52 64 1 55 56 1 55 68 1 56 70 1 58 62 1 63 64 1 65 70 1 66 68 1 66 69 1 67 68 1 69 70 1', '70 77 H 25.04 -15.83 H 22.57 -16.41 H 21.38 -17.80 C:59 7.86 -13.24 C:62 10.25 -6.15 C:24 24.65 -12.50 C:19 13.95 -15.36 C:19 13.96 -12.50 C:18 6.59 -11.05 C:19 20.09 -16.07 C:12 23.81 -13.91 O 10.21 -4.74 O 27.00 -13.26 O 11.49 -19.62 O 4.15 -4.09 O 6.58 -2.67 O 4.18 -6.89 O 11.49 -8.29 O 20.09 -14.64 O 22.57 -13.21 O 23.81 -18.19 C:122 21.32 -19.62 C:63 8.99 -4.05 C:28 22.57 -18.90 C:31 17.64 -17.50 C:40 18.87 -16.76 C:27 25.99 -16.07 C:34 25.16 -17.23 C:40 18.87 -19.62 C:37 13.95 -19.62 C:39 10.27 -14.64 O 9.05 -12.52 O 9.04 -6.85 O 15.17 -17.50 O 12.73 -14.64 O 16.39 -19.62 O 9.04 -11.10 O 11.49 -16.76 O 7.79 -6.16 O 11.49 -11.10 O 6.60 -8.27 C:141 20.09 -18.90 C:71 25.60 -13.55 C:69 13.95 -16.76 C:69 12.73 -13.21 C:69 7.81 -10.37 C:68 12.73 -18.90 C:78 17.64 -18.90 C:78 5.38 -4.78 C:72 6.58 -4.07 C:76 5.38 -6.18 C:72 10.27 -8.97 C:96 15.17 -18.90 C:100 11.49 -15.36 C:72 21.32 -15.36 C:81 22.57 -14.64 C:78 7.79 -4.76 C:78 10.27 -13.21 C:104 10.27 -10.38 C:107 6.59 -6.87 C:83 12.73 -17.50 C:84 11.49 -12.50 C:83 7.81 -8.96 C:83 9.04 -8.25 C:55 25.16 -14.92 C:38 22.57 -17.50 C:40 20.09 -17.50 C:50 21.32 -16.76 C:84 23.81 -16.76 C:54 23.81 -15.36 65 1 -2 66 2 -1 68 3 -2 4 32 1 5 33 1 6 43 1 44 7 -1 45 8 -1 46 9 -2 67 10 -1 70 11 -1 12 23 1 43 13 -1 47 14 -2 49 15 -1 50 16 -2 51 17 -2 52 18 -1 55 19 -2 56 20 -1 69 21 -1 22 24 1 22 42 2 57 23 -1 24 66 1 25 26 1 25 48 1 26 67 1 27 28 1 27 65 1 28 69 1 29 42 1 29 48 1 30 47 1 30 53 1 31 54 1 31 58 1 58 32 -2 64 33 -1 34 44 1 34 53 1 35 45 1 35 54 1 48 36 -1 53 36 -1 37 46 1 37 59 1 54 38 -1 61 38 -2 39 57 1 39 60 1 59 40 -2 62 40 -2 60 41 -1 63 41 -1 42 67 1 43 65 1 44 61 1 45 62 1 46 63 1 47 61 1 49 50 1 49 51 1 50 57 1 51 60 1 52 59 1 52 64 1 55 56 1 55 68 1 56 70 1 58 62 1 63 64 1 65 70 1 66 68 1 66 69 1 67 68 1 69 70 1', 'C47H78O20', 962.515, 'P', 'ph_61_383_2', 1960, '', '', '1', 1, NULL, NULL),
(7105, 'Volubiloside C', 'Drevogenin P-3-O-b-D-glucopyranosyl(1?4)-6-deoxy-3-O-methyl-b-D-allopyranosyl-(1?4)-b-D-cymaropyranosyl-(1?4)-b-D-cymaropyranoside', 'Steroids', 'Pregnanes', '', '[H][C@:17]7([C:20]([CH3:21])=O)[CH2:16][CH2:15][C@:14]8(O)[C@:8]6([H])[CH2:7][CH:6]=[C:5]5[CH2:4][C@@H:3](O[C@H:101]4[CH2:102][C@H:103](O[CH3:103002])[C@H:104](O[C@H:201]3[CH2:202][C@H:203](O[CH3:203002])[C@H:204](O[C@@H:301]2O[C@H:305]([CH3:306])[C@@H:304](O[C@@H:401]1O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]1O)[C@@H:303](O[CH3:303002])[C@H:302]2O)[C@@H:205]([CH3:206])O3)[C@@H:105]([CH3:106])O4)[CH2:2][CH2:1][C@:10]5([CH3:19])[C@@:9]6([H])[C@H:11](O)[C@@H:12](O)[C@:13]78[CH3:18]', '[H][C@]7(C(C)=O)CC[C@]8(O)[C@]6([H])CC=C5C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]3C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](OC)[C@H]2O)[C@@H](C)O3)[C@@H](C)O4)CC[C@]5(C)[C@@]6([H])[C@H](O)[C@@H](O)[C@]78C', '[H][C@:59]7([C:217]([CH3:33])=O)[CH2:25][CH2:35][C@:85]8(O)[C@:38]6([H])[CH2:28][CH:122]=[C:141]5[CH2:40][C@@H:78](O[C@H:96]4[CH2:37][C@H:78](O[CH3:59])[C@H:84](O[C@H:101]3[CH2:38][C@H:78](O[CH3:59])[C@H:84](O[C@@H:104]2O[C@H:69]([CH3:19])[C@@H:83](O[C@@H:107]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]1O)[C@@H:83](O[CH3:62])[C@H:73]2O)[C@@H:69]([CH3:18])O3)[C@@H:69]([CH3:19])O4)[CH2:31][CH2:40][C@:40]5([CH3:19])[C@@:50]6([H])[C@H:72](O)[C@@H:79](O)[C@:56]78[CH3:11]', '71 78 H 25.03 -15.82 H 22.56 -16.40 H 21.37 -17.79 C:103002 10.27 -18.91 C:203002 7.86 -13.23 C:303002 10.24 -6.15 C:21 24.64 -12.49 C:106 13.94 -15.35 C:206 13.95 -12.49 C:306 6.59 -11.04 C:19 20.08 -16.06 C:18 23.80 -13.90 O 26.99 -13.25 O 10.20 -4.74 O 4.15 -4.09 O 6.58 -2.67 O 4.18 -6.89 O 11.48 -8.29 O 20.08 -14.63 O 22.56 -13.20 O 23.80 -18.18 C:6 21.31 -19.61 C:406 8.99 -4.05 C:2 17.63 -17.49 C:7 22.56 -18.89 C:1 18.86 -16.75 C:16 25.98 -16.06 C:15 25.15 -17.22 C:4 18.86 -19.61 C:102 13.94 -19.61 C:202 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(7117, 'Hispidulin', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:6001]O[c:6]3[c:7](O)[cH:8][c:9]2o[c:2]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[cH:3][c:4](=O)[c:10]2[c:5]3O', 'COc3c(O)cc2oc(c1ccc(O)cc1)cc(=O)c2c3O', '[CH3:61]O[c:132]3[c:158](O)[cH:95][c:153]2o[c:164]([c:122]1[cH:129][cH:116][c:161](O)[cH:116][cH:129]1)[cH:103][c:182](=O)[c:104]2[c:153]3O', '22 24 O 18.94 -13.17 O 25.00 -6.87 O 16.53 -13.17 C:105 23.80 -8.97 C:103 22.58 -6.87 C:106 22.58 -9.67 C:102 21.37 -7.57 C:3 20.15 -11.07 C:8 16.52 -8.97 O 14.09 -11.77 O 14.09 -8.97 O 18.94 -8.97 C:104 23.80 -7.57 C:101 21.37 -8.97 C:5 16.52 -11.77 C:7 15.30 -9.67 C:2 20.15 -9.67 C:6 15.30 -11.07 C:4 18.94 -11.77 C:9 17.73 -9.67 C:10 17.73 -11.07 C:6001 12.88 -11.08 1 19 2 2 13 1 3 15 1 4 6 1 4 13 2 5 7 2 5 13 1 6 14 2 7 14 1 8 17 2 8 19 1 9 16 1 9 20 2 10 18 1 11 16 1 12 17 1 12 20 1 14 17 1 15 18 1 15 21 2 16 18 2 19 21 1 20 21 1 10 22 1', '22 24 O 18.94 -13.17 O 25.00 -6.87 O 16.53 -13.17 C 23.80 -8.97 C 22.58 -6.87 C 22.58 -9.67 C 21.37 -7.57 C 20.15 -11.07 C 16.52 -8.97 O 14.09 -11.77 O 14.09 -8.97 O 18.94 -8.97 C 23.80 -7.57 C 21.37 -8.97 C 16.52 -11.77 C 15.30 -9.67 C 20.15 -9.67 C 15.30 -11.07 C 18.94 -11.77 C 17.73 -9.67 C 17.73 -11.07 C 12.88 -11.08 1 19 2 2 13 1 3 15 1 4 6 1 4 13 2 5 7 2 5 13 1 6 14 2 7 14 1 8 17 2 8 19 1 9 16 1 9 20 2 10 18 1 11 16 1 12 17 1 12 20 1 14 17 1 15 18 1 15 21 2 16 18 2 19 21 1 20 21 1 10 22 1', '22 24 O 18.94 -13.17 O 25.00 -6.87 O 16.53 -13.17 C:116 23.80 -8.97 C:116 22.58 -6.87 C:129 22.58 -9.67 C:129 21.37 -7.57 C:103 20.15 -11.07 C:95 16.52 -8.97 O 14.09 -11.77 O 14.09 -8.97 O 18.94 -8.97 C:161 23.80 -7.57 C:122 21.37 -8.97 C:153 16.52 -11.77 C:158 15.30 -9.67 C:164 20.15 -9.67 C:132 15.30 -11.07 C:182 18.94 -11.77 C:153 17.73 -9.67 C:104 17.73 -11.07 C:61 12.88 -11.08 1 19 2 2 13 1 3 15 1 4 6 1 4 13 2 5 7 2 5 13 1 6 14 2 7 14 1 8 17 2 8 19 1 9 16 1 9 20 2 10 18 1 11 16 1 12 17 1 12 20 1 14 17 1 15 18 1 15 21 2 16 18 2 19 21 1 20 21 1 10 22 1', 'C16H12O6', 300.168, 'D', 'ph_61_405_3', 889, '', '', '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
(7118, 'Hispidulin 7-O-glucoside', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:6001]O[c:6]4[c:7](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[cH:8][c:9]3o[c:2]([c:101]2[cH:106][cH:105][c:104](O)[cH:103][cH:102]2)[cH:3][c:4](=O)[c:10]3[c:5]4O', 'COc4c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc3oc(c2ccc(O)cc2)cc(=O)c3c4O', '[CH3:60]O[c:133]4[c:157](O[C@@H:100]1O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:73]1O)[cH:94][c:152]3o[c:164]([c:121]2[cH:129][cH:116][c:161](O)[cH:116][cH:129]2)[cH:103][c:182](=O)[c:106]3[c:153]4O', '33 36 C:6001 10.14 -13.92 O 16.20 -16.03 O 14.99 -8.33 O 22.26 -9.73 O 13.79 -16.03 O 11.35 -6.23 O 8.93 -7.63 O 8.92 -10.43 C:105 21.05 -11.83 C:103 19.84 -9.73 C:106 19.84 -12.53 C:102 18.63 -10.43 C:3 17.41 -13.93 C:8 13.78 -11.83 C:206 13.77 -7.63 O 11.35 -14.63 O 11.35 -11.83 O 12.56 -9.73 O 16.20 -11.83 C:104 21.05 -10.43 C:101 18.63 -11.83 C:7 12.56 -12.53 C:2 17.41 -12.53 C:5 13.78 -14.63 C:6 12.56 -13.93 C:4 16.20 -14.63 C:9 14.99 -12.53 C:10 14.99 -13.93 C:205 12.56 -8.33 C:204 11.35 -7.63 C:203 10.14 -8.33 C:202 10.14 -9.73 C:201 11.35 -10.43 1 16 1 2 26 2 3 15 1 4 20 1 5 24 1 30 6 -2 31 7 -1 32 8 -2 9 11 1 9 20 2 10 12 2 10 20 1 11 21 2 12 21 1 13 23 2 13 26 1 14 22 1 14 27 2 29 15 -1 16 25 1 17 22 1 33 17 -1 18 29 1 18 33 1 19 23 1 19 27 1 21 23 1 22 25 2 24 25 1 24 28 2 26 28 1 27 28 1 29 30 1 30 31 1 31 32 1 32 33 1', '33 36 C 10.14 -13.92 O 16.20 -16.03 O 14.99 -8.33 O 22.26 -9.73 O 13.79 -16.03 O 11.35 -6.23 O 8.93 -7.63 O 8.92 -10.43 C 21.05 -11.83 C 19.84 -9.73 C 19.84 -12.53 C 18.63 -10.43 C 17.41 -13.93 C 13.78 -11.83 C 13.77 -7.63 O 11.35 -14.63 O 11.35 -11.83 O 12.56 -9.73 O 16.20 -11.83 C 21.05 -10.43 C 18.63 -11.83 C 12.56 -12.53 C 17.41 -12.53 C 13.78 -14.63 C 12.56 -13.93 C 16.20 -14.63 C 14.99 -12.53 C 14.99 -13.93 C 12.56 -8.33 C 11.35 -7.63 C 10.14 -8.33 C 10.14 -9.73 C 11.35 -10.43 1 16 1 2 26 2 3 15 1 4 20 1 5 24 1 30 6 -2 31 7 -1 32 8 -2 9 11 1 9 20 2 10 12 2 10 20 1 11 21 2 12 21 1 13 23 2 13 26 1 14 22 1 14 27 2 29 15 -1 16 25 1 17 22 1 33 17 -1 18 29 1 18 33 1 19 23 1 19 27 1 21 23 1 22 25 2 24 25 1 24 28 2 26 28 1 27 28 1 29 30 1 30 31 1 31 32 1 32 33 1', '33 36 C:60 10.14 -13.92 O 16.20 -16.03 O 14.99 -8.33 O 22.26 -9.73 O 13.79 -16.03 O 11.35 -6.23 O 8.93 -7.63 O 8.92 -10.43 C:116 21.05 -11.83 C:116 19.84 -9.73 C:129 19.84 -12.53 C:129 18.63 -10.43 C:103 17.41 -13.93 C:94 13.78 -11.83 C:61 13.77 -7.63 O 11.35 -14.63 O 11.35 -11.83 O 12.56 -9.73 O 16.20 -11.83 C:161 21.05 -10.43 C:121 18.63 -11.83 C:157 12.56 -12.53 C:164 17.41 -12.53 C:153 13.78 -14.63 C:133 12.56 -13.93 C:182 16.20 -14.63 C:152 14.99 -12.53 C:106 14.99 -13.93 C:77 12.56 -8.33 C:70 11.35 -7.63 C:77 10.14 -8.33 C:73 10.14 -9.73 C:100 11.35 -10.43 1 16 1 2 26 2 3 15 1 4 20 1 5 24 1 30 6 -2 31 7 -1 32 8 -2 9 11 1 9 20 2 10 12 2 10 20 1 11 21 2 12 21 1 13 23 2 13 26 1 14 22 1 14 27 2 29 15 -1 16 25 1 17 22 1 33 17 -1 18 29 1 18 33 1 19 23 1 19 27 1 21 23 1 22 25 2 24 25 1 24 28 2 26 28 1 27 28 1 29 30 1 30 31 1 31 32 1 32 33 1', 'C22H22O11', 462.229, 'D', 'ph_61_405_4', 889, '', '', '1', 1, NULL, NULL),
(7119, 'Cimiracemate A', '2''-oxo-3''-(3,4-dihydroxyphenyl)-propoxyl-3-(3-hydroxy-4-methoxyphenyl)-2E-propenoate', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:7001]O[c:7]2[cH:8][cH:9][c:4]([CH:3]=[CH:2][C:1](=O)O[CH2:101][C:102](=O)[CH2:103][c:104]1[cH:109][cH:108][c:107](O)[c:106](O)[cH:105]1)[cH:5][c:6]2O', 'COc2ccc(C=CC(=O)OCC(=O)Cc1ccc(O)c(O)c1)cc2O', '[CH3:56]O[c:152]2[cH:113][cH:123][c:129]([CH:147]=[CH:115][C:168](=O)O[CH2:69][C:205](=O)[CH2:46][c:126]1[cH:122][cH:117][c:146](O)[c:147](O)[cH:118]1)[cH:115][c:148]2O', '26 27 C:7001 6.50 -11.85 O 14.98 -8.35 O 18.62 -11.85 O 24.68 -12.54 O 22.25 -13.94 O 10.14 -13.94 C:2 13.77 -10.45 C:3 12.55 -9.75 C:9 10.14 -9.75 C:108 23.47 -10.45 C:109 22.25 -9.75 C:8 8.93 -10.45 C:5 11.35 -11.85 C:105 21.04 -11.85 C:101 17.40 -9.75 C:103 19.83 -9.75 O 7.72 -12.54 O 16.19 -10.45 C:1 14.98 -9.75 C:102 18.62 -10.45 C:4 11.35 -10.45 C:107 23.47 -11.85 C:106 22.25 -12.54 C:6 10.14 -12.54 C:104 21.04 -10.45 C:7 8.93 -11.85 1 17 1 2 19 2 3 20 2 4 22 1 5 23 1 6 24 1 7 8 2 7 19 1 8 21 1 9 12 1 9 21 2 10 11 2 10 22 1 11 25 1 12 26 2 13 21 1 13 24 2 14 23 1 14 25 2 15 18 1 15 20 1 16 20 1 16 25 1 17 26 1 18 19 1 22 23 2 24 26 1', '26 27 C 6.50 -11.85 O 14.98 -8.35 O 18.62 -11.85 O 24.68 -12.54 O 22.25 -13.94 O 10.14 -13.94 C 13.77 -10.45 C 12.55 -9.75 C 10.14 -9.75 C 23.47 -10.45 C 22.25 -9.75 C 8.93 -10.45 C 11.35 -11.85 C 21.04 -11.85 C 17.40 -9.75 C 19.83 -9.75 O 7.72 -12.54 O 16.19 -10.45 C 14.98 -9.75 C 18.62 -10.45 C 11.35 -10.45 C 23.47 -11.85 C 22.25 -12.54 C 10.14 -12.54 C 21.04 -10.45 C 8.93 -11.85 1 17 1 2 19 2 3 20 2 4 22 1 5 23 1 6 24 1 7 8 2 7 19 1 8 21 1 9 12 1 9 21 2 10 11 2 10 22 1 11 25 1 12 26 2 13 21 1 13 24 2 14 23 1 14 25 2 15 18 1 15 20 1 16 20 1 16 25 1 17 26 1 18 19 1 22 23 2 24 26 1', '26 27 C:56 6.50 -11.85 O 14.98 -8.35 O 18.62 -11.85 O 24.68 -12.54 O 22.25 -13.94 O 10.14 -13.94 C:115 13.77 -10.45 C:147 12.55 -9.75 C:123 10.14 -9.75 C:117 23.47 -10.45 C:122 22.25 -9.75 C:113 8.93 -10.45 C:115 11.35 -11.85 C:118 21.04 -11.85 C:69 17.40 -9.75 C:46 19.83 -9.75 O 7.72 -12.54 O 16.19 -10.45 C:168 14.98 -9.75 C:205 18.62 -10.45 C:129 11.35 -10.45 C:146 23.47 -11.85 C:147 22.25 -12.54 C:148 10.14 -12.54 C:126 21.04 -10.45 C:152 8.93 -11.85 1 17 1 2 19 2 3 20 2 4 22 1 5 23 1 6 24 1 7 8 2 7 19 1 8 21 1 9 12 1 9 21 2 10 11 2 10 22 1 11 25 1 12 26 2 13 21 1 13 24 2 14 23 1 14 25 2 15 18 1 15 20 1 16 20 1 16 25 1 17 26 1 18 19 1 22 23 2 24 26 1', 'C19H18O7', 358.199, 'M', 'ph_61_409_1', 357, '', '', '1', 1, NULL, NULL),
(7120, 'Cimiracemate B', '2''-oxo-3''-(3,4-dihydroxyphenyl)-propoxyl-3-(4-hydroxy-3-methoxyphenyl)-2E-propenoate', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:6001]O[c:6]2[cH:5][c:4]([CH:3]=[CH:2][C:1](=O)O[CH2:101][C:102](=O)[CH2:103][c:104]1[cH:109][cH:108][c:107](O)[c:106](O)[cH:105]1)[cH:9][cH:8][c:7]2O', 'COc2cc(C=CC(=O)OCC(=O)Cc1ccc(O)c(O)c1)ccc2O', '[CH3:56]O[c:151]2[cH:117][c:128]([CH:147]=[CH:115][C:168](=O)O[CH2:69][C:205](=O)[CH2:46][c:126]1[cH:122][cH:117][c:146](O)[c:147](O)[cH:118]1)[cH:124][cH:112][c:149]2O', '26 27 C:6001 8.31 -14.31 O 14.37 -8.02 O 18.01 -11.52 O 24.07 -12.21 O 7.11 -12.21 O 21.64 -13.61 C:2 13.16 -10.11 C:3 11.94 -9.41 C:9 9.53 -9.41 C:8 8.32 -10.11 C:108 22.86 -10.11 C:109 21.64 -9.41 C:105 20.43 -11.52 C:5 10.74 -11.52 C:101 16.79 -9.41 C:103 19.22 -9.41 O 9.53 -13.61 O 15.58 -10.11 C:1 14.37 -9.41 C:102 18.01 -10.11 C:4 10.74 -10.11 C:107 22.86 -11.52 C:7 8.32 -11.52 C:106 21.64 -12.21 C:104 20.43 -10.11 C:6 9.53 -12.21 1 17 1 2 19 2 3 20 2 4 22 1 5 23 1 6 24 1 7 8 2 7 19 1 8 21 1 9 10 1 9 21 2 10 23 2 11 12 2 11 22 1 12 25 1 13 24 1 13 25 2 14 21 1 14 26 2 15 18 1 15 20 1 16 20 1 16 25 1 17 26 1 18 19 1 22 24 2 23 26 1', '26 27 C 8.31 -14.31 O 14.37 -8.02 O 18.01 -11.52 O 24.07 -12.21 O 7.11 -12.21 O 21.64 -13.61 C 13.16 -10.11 C 11.94 -9.41 C 9.53 -9.41 C 8.32 -10.11 C 22.86 -10.11 C 21.64 -9.41 C 20.43 -11.52 C 10.74 -11.52 C 16.79 -9.41 C 19.22 -9.41 O 9.53 -13.61 O 15.58 -10.11 C 14.37 -9.41 C 18.01 -10.11 C 10.74 -10.11 C 22.86 -11.52 C 8.32 -11.52 C 21.64 -12.21 C 20.43 -10.11 C 9.53 -12.21 1 17 1 2 19 2 3 20 2 4 22 1 5 23 1 6 24 1 7 8 2 7 19 1 8 21 1 9 10 1 9 21 2 10 23 2 11 12 2 11 22 1 12 25 1 13 24 1 13 25 2 14 21 1 14 26 2 15 18 1 15 20 1 16 20 1 16 25 1 17 26 1 18 19 1 22 24 2 23 26 1', '26 27 C:56 8.31 -14.31 O 14.37 -8.02 O 18.01 -11.52 O 24.07 -12.21 O 7.11 -12.21 O 21.64 -13.61 C:115 13.16 -10.11 C:147 11.94 -9.41 C:124 9.53 -9.41 C:112 8.32 -10.11 C:117 22.86 -10.11 C:122 21.64 -9.41 C:118 20.43 -11.52 C:117 10.74 -11.52 C:69 16.79 -9.41 C:46 19.22 -9.41 O 9.53 -13.61 O 15.58 -10.11 C:168 14.37 -9.41 C:205 18.01 -10.11 C:128 10.74 -10.11 C:146 22.86 -11.52 C:149 8.32 -11.52 C:147 21.64 -12.21 C:126 20.43 -10.11 C:151 9.53 -12.21 1 17 1 2 19 2 3 20 2 4 22 1 5 23 1 6 24 1 7 8 2 7 19 1 8 21 1 9 10 1 9 21 2 10 23 2 11 12 2 11 22 1 12 25 1 13 24 1 13 25 2 14 21 1 14 26 2 15 18 1 15 20 1 16 20 1 16 25 1 17 26 1 18 19 1 22 24 2 23 26 1', 'C19H18O7', 358.199, 'M', 'ph61_409_2', 357, '', '', '1', 1, NULL, NULL),
(7121, 'Cimiracemate C', '2''-oxo-3''-methoxyl-3''-(3,4-dihydroxyphenyl)-propoxyl-3-(3-hydroxy-4-methoxyphenyl)-2E-propenoate', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:7001]O[c:7]2[cH:8][cH:9][c:4]([CH:3]=[CH:2][C:1](=O)O[CH2:101][C:102](=O)[CH:103](O[CH3:103001])[c:104]1[cH:109][cH:108][c:107](O)[c:106](O)[cH:105]1)[cH:5][c:6]2O', 'COc2ccc(C=CC(=O)OCC(=O)C(OC)c1ccc(O)c(O)c1)cc2O', '[CH3:56]O[c:152]2[cH:113][cH:123][c:129]([CH:147]=[CH:115][C:168](=O)O[CH2:67][C:204](=O)[CH:88](O[CH3:57])[c:128]1[cH:121][cH:117][c:147](O)[c:147](O)[cH:116]1)[cH:115][c:148]2O', '28 29 C:7001 6.45 -12.20 C:103001 21.02 -8.00 O 14.95 -8.70 O 18.59 -12.20 O 24.66 -12.89 O 22.23 -14.29 O 10.09 -14.29 C:2 13.74 -10.80 C:3 12.52 -10.10 C:9 10.09 -10.10 C:108 23.45 -10.80 C:109 22.23 -10.10 C:8 8.88 -10.80 C:5 11.31 -12.20 C:105 21.02 -12.20 C:101 17.37 -10.10 O 7.67 -12.89 O 19.81 -8.70 O 16.16 -10.80 C:1 14.95 -10.10 C:102 18.59 -10.80 C:4 11.31 -10.80 C:107 23.45 -12.20 C:106 22.23 -12.89 C:6 10.09 -12.89 C:104 21.02 -10.80 C:7 8.88 -12.20 C:103 19.81 -10.10 1 17 1 2 18 1 3 20 2 4 21 2 5 23 1 6 24 1 7 25 1 8 9 2 8 20 1 9 22 1 10 13 1 10 22 2 11 12 2 11 23 1 12 26 1 13 27 2 14 22 1 14 25 2 15 24 1 15 26 2 16 19 1 16 21 1 17 27 1 18 28 1 19 20 1 21 28 1 23 24 2 25 27 1 26 28 1', '28 29 C 6.45 -12.20 C 21.02 -8.00 O 14.95 -8.70 O 18.59 -12.20 O 24.66 -12.89 O 22.23 -14.29 O 10.09 -14.29 C 13.74 -10.80 C 12.52 -10.10 C 10.09 -10.10 C 23.45 -10.80 C 22.23 -10.10 C 8.88 -10.80 C 11.31 -12.20 C 21.02 -12.20 C 17.37 -10.10 O 7.67 -12.89 O 19.81 -8.70 O 16.16 -10.80 C 14.95 -10.10 C 18.59 -10.80 C 11.31 -10.80 C 23.45 -12.20 C 22.23 -12.89 C 10.09 -12.89 C 21.02 -10.80 C 8.88 -12.20 C 19.81 -10.10 1 17 1 2 18 1 3 20 2 4 21 2 5 23 1 6 24 1 7 25 1 8 9 2 8 20 1 9 22 1 10 13 1 10 22 2 11 12 2 11 23 1 12 26 1 13 27 2 14 22 1 14 25 2 15 24 1 15 26 2 16 19 1 16 21 1 17 27 1 18 28 1 19 20 1 21 28 1 23 24 2 25 27 1 26 28 1', '28 29 C:56 6.45 -12.20 C:57 21.02 -8.00 O 14.95 -8.70 O 18.59 -12.20 O 24.66 -12.89 O 22.23 -14.29 O 10.09 -14.29 C:115 13.74 -10.80 C:147 12.52 -10.10 C:123 10.09 -10.10 C:117 23.45 -10.80 C:121 22.23 -10.10 C:113 8.88 -10.80 C:115 11.31 -12.20 C:116 21.02 -12.20 C:67 17.37 -10.10 O 7.67 -12.89 O 19.81 -8.70 O 16.16 -10.80 C:168 14.95 -10.10 C:204 18.59 -10.80 C:129 11.31 -10.80 C:147 23.45 -12.20 C:147 22.23 -12.89 C:148 10.09 -12.89 C:128 21.02 -10.80 C:152 8.88 -12.20 C:88 19.81 -10.10 1 17 1 2 18 1 3 20 2 4 21 2 5 23 1 6 24 1 7 25 1 8 9 2 8 20 1 9 22 1 10 13 1 10 22 2 11 12 2 11 23 1 12 26 1 13 27 2 14 22 1 14 25 2 15 24 1 15 26 2 16 19 1 16 21 1 17 27 1 18 28 1 19 20 1 21 28 1 23 24 2 25 27 1 26 28 1', 'C20H20O8', 388.209, 'M', 'ph61_409_3', 357, '', '', '1', 1, NULL, NULL),
(7122, 'Cimiracemate D', '2''-oxo-3''-methoxyl-3''-(3,4-dihydroxyphenyl)-propoxyl-3-(4-hydroxy-3-methoxyphenyl)-2E-propenoate', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:6001]O[c:6]2[cH:5][c:4]([CH:3]=[CH:2][C:1](=O)O[CH2:101][C:102](=O)[CH:103](O[CH3:103001])[c:104]1[cH:109][cH:108][c:107](O)[c:106](O)[cH:105]1)[cH:9][cH:8][c:7]2O', 'COc2cc(C=CC(=O)OCC(=O)C(OC)c1ccc(O)c(O)c1)ccc2O', '[CH3:57]O[c:151]2[cH:117][c:128]([CH:148]=[CH:115][C:169](=O)O[CH2:67][C:204](=O)[CH:88](O[CH3:57])[c:128]1[cH:120][cH:117][c:145](O)[c:147](O)[cH:116]1)[cH:124][cH:112][c:149]2O', '28 29 C:6001 8.27 -14.66 C:103001 20.42 -7.67 O 14.34 -8.37 O 17.99 -11.87 O 24.06 -12.56 O 7.06 -12.56 O 21.63 -13.96 C:2 13.13 -10.47 C:3 11.91 -9.77 C:9 9.48 -9.77 C:8 8.27 -10.47 C:108 22.85 -10.47 C:109 21.63 -9.77 C:105 20.42 -11.87 C:5 10.70 -11.87 C:101 16.76 -9.77 O 9.48 -13.96 O 19.21 -8.37 O 15.55 -10.47 C:1 14.34 -9.77 C:102 17.99 -10.47 C:4 10.70 -10.47 C:107 22.85 -11.87 C:7 8.27 -11.87 C:106 21.63 -12.56 C:104 20.42 -10.47 C:6 9.48 -12.56 C:103 19.21 -9.77 1 17 1 2 18 1 3 20 2 4 21 2 5 23 1 6 24 1 7 25 1 8 9 2 8 20 1 9 22 1 10 11 1 10 22 2 11 24 2 12 13 2 12 23 1 13 26 1 14 25 1 14 26 2 15 22 1 15 27 2 16 19 1 16 21 1 17 27 1 18 28 1 19 20 1 21 28 1 23 25 2 24 27 1 26 28 1', '28 29 C 8.27 -14.66 C 20.42 -7.67 O 14.34 -8.37 O 17.99 -11.87 O 24.06 -12.56 O 7.06 -12.56 O 21.63 -13.96 C 13.13 -10.47 C 11.91 -9.77 C 9.48 -9.77 C 8.27 -10.47 C 22.85 -10.47 C 21.63 -9.77 C 20.42 -11.87 C 10.70 -11.87 C 16.76 -9.77 O 9.48 -13.96 O 19.21 -8.37 O 15.55 -10.47 C 14.34 -9.77 C 17.99 -10.47 C 10.70 -10.47 C 22.85 -11.87 C 8.27 -11.87 C 21.63 -12.56 C 20.42 -10.47 C 9.48 -12.56 C 19.21 -9.77 1 17 1 2 18 1 3 20 2 4 21 2 5 23 1 6 24 1 7 25 1 8 9 2 8 20 1 9 22 1 10 11 1 10 22 2 11 24 2 12 13 2 12 23 1 13 26 1 14 25 1 14 26 2 15 22 1 15 27 2 16 19 1 16 21 1 17 27 1 18 28 1 19 20 1 21 28 1 23 25 2 24 27 1 26 28 1', '28 29 C:57 8.27 -14.66 C:57 20.42 -7.67 O 14.34 -8.37 O 17.99 -11.87 O 24.06 -12.56 O 7.06 -12.56 O 21.63 -13.96 C:115 13.13 -10.47 C:148 11.91 -9.77 C:124 9.48 -9.77 C:112 8.27 -10.47 C:117 22.85 -10.47 C:120 21.63 -9.77 C:116 20.42 -11.87 C:117 10.70 -11.87 C:67 16.76 -9.77 O 9.48 -13.96 O 19.21 -8.37 O 15.55 -10.47 C:169 14.34 -9.77 C:204 17.99 -10.47 C:128 10.70 -10.47 C:145 22.85 -11.87 C:149 8.27 -11.87 C:147 21.63 -12.56 C:128 20.42 -10.47 C:151 9.48 -12.56 C:88 19.21 -9.77 1 17 1 2 18 1 3 20 2 4 21 2 5 23 1 6 24 1 7 25 1 8 9 2 8 20 1 9 22 1 10 11 1 10 22 2 11 24 2 12 13 2 12 23 1 13 26 1 14 25 1 14 26 2 15 22 1 15 27 2 16 19 1 16 21 1 17 27 1 18 28 1 19 20 1 21 28 1 23 25 2 24 27 1 26 28 1', 'C20H20O8', 388.209, 'M', 'ph61_409_4', 357, '', '', '1', 1, NULL, NULL),
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