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
(16519, 'Rhusemialins B', '', 'Lignans', 'Lignans', 'Cyclolignans', '[CH3:303001]O[c:303]5[cH:302][c:301]([CH:307]=[CH:308][C:309](=O)O[CH2:206][C@H:205]4O[C@@H:201](O[c:4]3[c:5](O[CH3:5001])[cH:6][c:1]2[CH2:7][C@@H:8]([CH2:9]O)[C@H:108]([CH2:109]O)[C@@H:107]([c:101]1[cH:106][c:105](O[CH3:105001])[c:104](O)[c:103](O[CH3:103001])[cH:102]1)[c:2]2[c:3]3O[CH3:3001])[C@H:202](O)[C@@H:203](O)[C@@H:204]4O)[cH:306][cH:305][c:304]5O', 'COc5cc(C=CC(=O)OC[C@H]4O[C@@H](Oc3c(OC)cc2C[C@@H](CO)[C@H](CO)[C@@H](c1cc(OC)c(O)c(OC)c1)c2c3OC)[C@H](O)[C@@H](O)[C@@H]4O)ccc5O', '[CH3:57]O[c:149]5[cH:111][c:127]([CH:147]=[CH:115][C:167](=O)O[CH2:64][C@H:76]4O[C@@H:105](O[c:138]3[c:152](O[CH3:57])[cH:109][c:136]2[CH2:34][C@@H:41]([CH2:66]O)[C@H:49]([CH2:64]O)[C@@H:43]([c:134]1[cH:107][c:148](O[CH3:57])[c:139](O)[c:148](O[CH3:57])[cH:107]1)[c:127]2[c:152]3O[CH3:61])[C@H:74](O)[C@@H:77](O)[C@@H:71]4O)[cH:124][cH:116][c:150]5O', '54 58 C:303001 11.81 -1.93 C:105001 19.07 -18.75 C:103001 25.15 -20.87 C:5001 17.86 -11.08 C:3001 19.07 -17.39 O 15.46 -8.25 O 26.35 -13.15 O 26.35 -14.58 O 8.19 -4.03 O 22.71 -20.87 O 13.03 -15.23 O 13.03 -12.43 O 15.46 -16.65 C:308 13.03 -8.25 C:307 13.03 -6.85 C:306 10.62 -6.85 C:305 9.40 -6.14 C:302 11.81 -4.75 C:6 20.31 -12.48 C:106 21.53 -17.35 C:102 23.93 -17.35 C:9 25.15 -12.46 C:109 25.15 -15.27 C:206 15.46 -11.05 C:7 22.71 -12.48 O 10.62 -2.65 O 20.31 -19.45 O 25.15 -19.45 O 17.86 -12.47 O 20.33 -16.68 O 14.25 -10.35 O 17.86 -15.27 O 16.66 -13.16 C:309 14.25 -8.95 C:301 11.81 -6.15 C:304 9.40 -4.74 C:104 22.71 -19.45 C:1 21.53 -13.17 C:101 22.71 -16.67 C:303 10.62 -4.05 C:105 21.53 -18.75 C:103 23.93 -18.75 C:5 19.07 -13.17 C:4 19.07 -14.58 C:3 20.31 -15.27 C:2 21.53 -14.58 C:203 14.25 -14.54 C:204 14.25 -13.14 C:202 15.46 -15.25 C:8 23.93 -13.17 C:205 15.46 -12.45 C:201 16.66 -14.56 C:108 23.93 -14.58 C:107 22.71 -15.27 1 26 1 2 27 1 3 28 1 4 29 1 5 30 1 6 34 2 7 22 1 8 23 1 9 36 1 10 37 1 47 11 -1 48 12 -2 49 13 -2 14 15 2 14 34 1 15 35 1 16 17 2 16 35 1 17 36 1 18 35 2 18 40 1 19 38 2 19 43 1 20 39 2 20 41 1 21 39 1 21 42 2 50 22 -1 53 23 -2 24 31 1 51 24 -1 25 38 1 25 50 1 26 40 1 27 41 1 28 42 1 29 43 1 30 45 1 31 34 1 32 44 1 52 32 -1 33 51 1 33 52 1 36 40 2 37 41 2 37 42 1 38 46 1 54 39 -1 43 44 2 44 45 1 45 46 2 46 54 1 47 48 1 47 49 1 48 51 1 49 52 1 50 53 1 53 54 1', '54 58 C 11.81 -1.93 C 19.07 -18.75 C 25.15 -20.87 C 17.86 -11.08 C 19.07 -17.39 O 15.46 -8.25 O 26.35 -13.15 O 26.35 -14.58 O 8.19 -4.03 O 22.71 -20.87 O 13.03 -15.23 O 13.03 -12.43 O 15.46 -16.65 C 13.03 -8.25 C 13.03 -6.85 C 10.62 -6.85 C 9.40 -6.14 C 11.81 -4.75 C 20.31 -12.48 C 21.53 -17.35 C 23.93 -17.35 C 25.15 -12.46 C 25.15 -15.27 C 15.46 -11.05 C 22.71 -12.48 O 10.62 -2.65 O 20.31 -19.45 O 25.15 -19.45 O 17.86 -12.47 O 20.33 -16.68 O 14.25 -10.35 O 17.86 -15.27 O 16.66 -13.16 C 14.25 -8.95 C 11.81 -6.15 C 9.40 -4.74 C 22.71 -19.45 C 21.53 -13.17 C 22.71 -16.67 C 10.62 -4.05 C 21.53 -18.75 C 23.93 -18.75 C 19.07 -13.17 C 19.07 -14.58 C 20.31 -15.27 C 21.53 -14.58 C 14.25 -14.54 C 14.25 -13.14 C 15.46 -15.25 C 23.93 -13.17 C 15.46 -12.45 C 16.66 -14.56 C 23.93 -14.58 C 22.71 -15.27 1 26 1 2 27 1 3 28 1 4 29 1 5 30 1 6 34 2 7 22 1 8 23 1 9 36 1 10 37 1 47 11 -1 48 12 -2 49 13 -2 14 15 2 14 34 1 15 35 1 16 17 2 16 35 1 17 36 1 18 35 2 18 40 1 19 38 2 19 43 1 20 39 2 20 41 1 21 39 1 21 42 2 50 22 -1 53 23 -2 24 31 1 51 24 -1 25 38 1 25 50 1 26 40 1 27 41 1 28 42 1 29 43 1 30 45 1 31 34 1 32 44 1 52 32 -1 33 51 1 33 52 1 36 40 2 37 41 2 37 42 1 38 46 1 54 39 -1 43 44 2 44 45 1 45 46 2 46 54 1 47 48 1 47 49 1 48 51 1 49 52 1 50 53 1 53 54 1', '54 58 C:57 11.81 -1.93 C:57 19.07 -18.75 C:57 25.15 -20.87 C:57 17.86 -11.08 C:61 19.07 -17.39 O 15.46 -8.25 O 26.35 -13.15 O 26.35 -14.58 O 8.19 -4.03 O 22.71 -20.87 O 13.03 -15.23 O 13.03 -12.43 O 15.46 -16.65 C:115 13.03 -8.25 C:147 13.03 -6.85 C:124 10.62 -6.85 C:116 9.40 -6.14 C:111 11.81 -4.75 C:109 20.31 -12.48 C:107 21.53 -17.35 C:107 23.93 -17.35 C:66 25.15 -12.46 C:64 25.15 -15.27 C:64 15.46 -11.05 C:34 22.71 -12.48 O 10.62 -2.65 O 20.31 -19.45 O 25.15 -19.45 O 17.86 -12.47 O 20.33 -16.68 O 14.25 -10.35 O 17.86 -15.27 O 16.66 -13.16 C:167 14.25 -8.95 C:127 11.81 -6.15 C:150 9.40 -4.74 C:139 22.71 -19.45 C:136 21.53 -13.17 C:134 22.71 -16.67 C:149 10.62 -4.05 C:148 21.53 -18.75 C:148 23.93 -18.75 C:152 19.07 -13.17 C:138 19.07 -14.58 C:152 20.31 -15.27 C:127 21.53 -14.58 C:77 14.25 -14.54 C:71 14.25 -13.14 C:74 15.46 -15.25 C:41 23.93 -13.17 C:76 15.46 -12.45 C:105 16.66 -14.56 C:49 23.93 -14.58 C:43 22.71 -15.27 1 26 1 2 27 1 3 28 1 4 29 1 5 30 1 6 34 2 7 22 1 8 23 1 9 36 1 10 37 1 47 11 -1 48 12 -2 49 13 -2 14 15 2 14 34 1 15 35 1 16 17 2 16 35 1 17 36 1 18 35 2 18 40 1 19 38 2 19 43 1 20 39 2 20 41 1 21 39 1 21 42 2 50 22 -1 53 23 -2 24 31 1 51 24 -1 25 38 1 25 50 1 26 40 1 27 41 1 28 42 1 29 43 1 30 45 1 31 34 1 32 44 1 52 32 -1 33 51 1 33 52 1 36 40 2 37 41 2 37 42 1 38 46 1 54 39 -1 43 44 2 44 45 1 45 46 2 46 54 1 47 48 1 47 49 1 48 51 1 49 52 1 50 53 1 53 54 1', 'C38H46O16', 758.397, 'A', 'cpb07_804_2', 4136, '', '', '1', 1, NULL, NULL),
(16520, 'Rhusemialin C', '', 'Lignans', 'Lignans', 'Cyclolignans', '[CH3:303001]O[c:303]6[cH:302][c:301]([CH:307]=[CH:308][C:309](=O)O[CH2:206][C@H:205]4O[C@@H:201](O[c:4]3[c:5](O[CH3:5001])[cH:6][c:1]2[CH2:7][C@@H:8]([CH2:9]O)[C@H:108]([CH2:109]O)[C@@H:107]([c:101]1[cH:106][c:105](O[CH3:105001])[c:104](O)[c:103](O[CH3:103001])[cH:102]1)[c:2]2[c:3]3O[CH3:3001])[C@H:202](O)[C@@H:203](O)[C@@H:204]4O[C:409](=O)[CH:408]=[CH:407][c:401]5[cH:406][cH:405][c:404](O)[c:403](O[CH3:403001])[cH:402]5)[cH:306][cH:305][c:304]6O', 'COc6cc(C=CC(=O)OC[C@H]4O[C@@H](Oc3c(OC)cc2C[C@@H](CO)[C@H](CO)[C@@H](c1cc(OC)c(O)c(OC)c1)c2c3OC)[C@H](O)[C@@H](O)[C@@H]4OC(=O)C=Cc5ccc(O)c(OC)c5)ccc6O', '[CH3:56]O[c:149]6[cH:111][c:127]([CH:146]=[CH:115][C:167](=O)O[CH2:64][C@H:73]4O[C@@H:105](O[c:138]3[c:152](O[CH3:57])[cH:109][c:136]2[CH2:34][C@@H:41]([CH2:66]O)[C@H:49]([CH2:64]O)[C@@H:43]([c:135]1[cH:107][c:148](O[CH3:57])[c:139](O)[c:148](O[CH3:57])[cH:107]1)[c:127]2[c:152]3O[CH3:61])[C@H:76](O)[C@@H:75](O)[C@@H:72]4O[C:167](=O)[CH:115]=[CH:146][c:127]5[cH:124][cH:116][c:150](O)[c:149](O[CH3:56])[cH:111]5)[cH:124][cH:116][c:150]6O', '67 72 C:303001 14.22 -1.93 C:403001 5.75 -12.37 C:105001 21.49 -18.76 C:103001 27.56 -20.88 C:5001 20.28 -11.08 C:3001 21.49 -17.40 O 17.87 -8.25 O 14.22 -14.52 O 28.76 -13.15 O 28.76 -14.58 O 10.60 -4.03 O 6.97 -10.27 O 25.12 -20.88 O 17.87 -16.65 O 15.44 -15.23 C:308 15.44 -8.25 C:408 13.03 -12.41 C:307 15.44 -6.85 C:407 11.81 -13.11 C:306 13.03 -6.85 C:406 10.60 -11.00 C:305 11.81 -6.14 C:405 9.38 -10.29 C:302 14.22 -4.75 C:402 9.38 -13.09 C:6 22.72 -12.48 C:106 23.94 -17.36 C:102 26.34 -17.36 C:9 27.56 -12.46 C:109 27.56 -15.27 C:206 17.87 -11.05 C:7 25.12 -12.48 O 13.03 -2.65 O 6.97 -13.08 O 22.72 -19.46 O 27.56 -19.46 O 20.28 -12.47 O 22.74 -16.68 O 16.66 -10.35 O 15.44 -12.43 O 20.28 -15.27 O 19.07 -13.16 C:309 16.66 -8.95 C:409 14.22 -13.12 C:301 14.22 -6.15 C:401 10.60 -12.40 C:304 11.81 -4.74 C:404 8.18 -10.98 C:104 25.12 -19.46 C:1 23.94 -13.17 C:101 25.12 -16.67 C:303 13.03 -4.05 C:403 8.18 -12.38 C:105 23.94 -18.76 C:103 26.34 -18.76 C:5 21.49 -13.17 C:3 22.72 -15.27 C:4 21.49 -14.58 C:2 23.94 -14.58 C:202 17.87 -15.25 C:203 16.66 -14.54 C:8 26.34 -13.17 C:205 17.87 -12.45 C:201 19.07 -14.56 C:108 26.34 -14.58 C:204 16.66 -13.14 C:107 25.12 -15.27 1 33 1 2 34 1 3 35 1 4 36 1 5 37 1 6 38 1 7 43 2 8 44 2 9 29 1 10 30 1 11 47 1 12 48 1 13 49 1 60 14 -2 61 15 -1 16 18 2 16 43 1 17 19 2 17 44 1 18 45 1 19 46 1 20 22 2 20 45 1 21 23 1 21 46 2 22 47 1 23 48 2 24 45 2 24 52 1 25 46 1 25 53 2 26 50 2 26 56 1 27 51 2 27 54 1 28 51 1 28 55 2 62 29 -1 65 30 -2 31 39 1 63 31 -1 32 50 1 32 62 1 33 52 1 34 53 1 35 54 1 36 55 1 37 56 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O 15.44 -15.23 C:115 15.44 -8.25 C:115 13.03 -12.41 C:146 15.44 -6.85 C:146 11.81 -13.11 C:124 13.03 -6.85 C:124 10.60 -11.00 C:116 11.81 -6.14 C:116 9.38 -10.29 C:111 14.22 -4.75 C:111 9.38 -13.09 C:109 22.72 -12.48 C:107 23.94 -17.36 C:107 26.34 -17.36 C:66 27.56 -12.46 C:64 27.56 -15.27 C:64 17.87 -11.05 C:34 25.12 -12.48 O 13.03 -2.65 O 6.97 -13.08 O 22.72 -19.46 O 27.56 -19.46 O 20.28 -12.47 O 22.74 -16.68 O 16.66 -10.35 O 15.44 -12.43 O 20.28 -15.27 O 19.07 -13.16 C:167 16.66 -8.95 C:167 14.22 -13.12 C:127 14.22 -6.15 C:127 10.60 -12.40 C:150 11.81 -4.74 C:150 8.18 -10.98 C:139 25.12 -19.46 C:136 23.94 -13.17 C:135 25.12 -16.67 C:149 13.03 -4.05 C:149 8.18 -12.38 C:148 23.94 -18.76 C:148 26.34 -18.76 C:152 21.49 -13.17 C:152 22.72 -15.27 C:138 21.49 -14.58 C:127 23.94 -14.58 C:76 17.87 -15.25 C:75 16.66 -14.54 C:41 26.34 -13.17 C:73 17.87 -12.45 C:105 19.07 -14.56 C:49 26.34 -14.58 C:72 16.66 -13.14 C:43 25.12 -15.27 1 33 1 2 34 1 3 35 1 4 36 1 5 37 1 6 38 1 7 43 2 8 44 2 9 29 1 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(16535, '2-Bromospironippol', '', 'Terpenoids', 'Sesquiterpenoids', 'Chamigranes', '[CH3:14][C:7]1=[CH:8][CH2:9][C@H:10]([CH3:13])[C@@:11]2([CH3:12])O[C@:3]3([CH3:15])[CH2:4][CH2:5][C@:6]12[CH2:1][C@H:2]3Br', 'CC1=CC[C@H](C)[C@@]2(C)O[C@]3(C)CC[C@]12C[C@H]3Br', '[CH3:18][C:137]1=[CH:123][CH2:33][C@H:33]([CH3:14])[C@@:78]2([CH3:17])O[C@:71]3([CH3:27])[CH2:32][CH2:25][C@:40]12[CH2:44][C@H:57]3Br', '17 19 C:14 19.00 -14.10 C:13 19.00 -8.75 C:15 14.37 -14.10 C:12 16.70 -10.08 Br 14.37 -11.46 C:8 20.17 -12.11 C:9 20.17 -10.76 C:4 16.70 -14.10 C:5 17.85 -13.44 C:1 16.70 -11.46 O 16.89 -13.04 C:7 19.00 -12.78 C:10 19.00 -10.08 C:2 15.53 -12.11 C:3 15.53 -13.44 C:11 17.85 -10.76 C:6 17.85 -12.11 1 12 1 13 2 -1 15 3 -1 16 4 -1 14 5 -2 6 7 1 6 12 2 7 13 1 8 9 1 8 15 1 17 9 -1 10 14 1 17 10 -2 11 15 1 11 16 1 12 17 1 13 16 1 14 15 1 16 17 1', '17 19 C 19.00 -14.10 C 19.00 -8.75 C 14.37 -14.10 C 16.70 -10.08 Br 14.37 -11.46 C 20.17 -12.11 C 20.17 -10.76 C 16.70 -14.10 C 17.85 -13.44 C 16.70 -11.46 O 16.89 -13.04 C 19.00 -12.78 C 19.00 -10.08 C 15.53 -12.11 C 15.53 -13.44 C 17.85 -10.76 C 17.85 -12.11 1 12 1 13 2 -1 15 3 -1 16 4 -1 14 5 -2 6 7 1 6 12 2 7 13 1 8 9 1 8 15 1 17 9 -1 10 14 1 17 10 -2 11 15 1 11 16 1 12 17 1 13 16 1 14 15 1 16 17 1', '17 19 C:18 19.00 -14.10 C:14 19.00 -8.75 C:27 14.37 -14.10 C:17 16.70 -10.08 Br 14.37 -11.46 C:123 20.17 -12.11 C:33 20.17 -10.76 C:32 16.70 -14.10 C:25 17.85 -13.44 C:44 16.70 -11.46 O 16.89 -13.04 C:137 19.00 -12.78 C:33 19.00 -10.08 C:57 15.53 -12.11 C:71 15.53 -13.44 C:78 17.85 -10.76 C:40 17.85 -12.11 1 12 1 13 2 -1 15 3 -1 16 4 -1 14 5 -2 6 7 1 6 12 2 7 13 1 8 9 1 8 15 1 17 9 -1 10 14 1 17 10 -2 11 15 1 11 16 1 12 17 1 13 16 1 14 15 1 16 17 1', 'C15H23BrO', 299.064, 'C', 'bse08_938_1', 4142, '', '', '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
(16536, 'Laurencomposidiene', '', 'Terpenoids', 'Sesquiterpenoids', 'Chamigranes', '[CH3:14][C:7]1=[CH:8][CH2:9][C:10]([CH3:13])=[C:11]([CH3:12])[C@@:6]12[CH2:5][CH2:4][C@@:3]([CH3:15])(Cl)[C@H:2](Br)[CH2:1]2', 'CC1=CCC(C)=C(C)[C@@]12CC[C@@](C)(Cl)[C@H](Br)C2', '[CH3:26][C:140]1=[CH:123][CH2:34][C:128]([CH3:20])=[C:130]([CH3:15])[C@@:45]12[CH2:31][CH2:41][C@@:72]([CH3:24])(Cl)[C@H:63](Br)[CH2:44]2', '17 18 C:14 19.20 -13.93 C:13 19.20 -8.34 C:12 16.81 -9.73 C:15 14.86 -14.50 Cl 14.13 -13.23 Br 14.38 -11.16 C:8 20.42 -11.84 C:9 20.42 -10.43 C:4 16.81 -13.93 C:5 18.00 -13.23 C:1 16.81 -11.16 C:7 19.20 -12.54 C:10 19.20 -9.73 C:11 18.00 -10.43 C:2 15.59 -11.84 C:3 15.59 -13.23 C:6 18.00 -11.84 1 12 1 2 13 1 3 14 1 16 4 -2 16 5 -1 15 6 -2 7 8 1 7 12 2 8 13 1 9 10 1 9 16 1 17 10 -2 11 15 1 17 11 -1 12 17 1 13 14 2 14 17 1 15 16 1', '17 18 C 19.20 -13.93 C 19.20 -8.34 C 16.81 -9.73 C 14.86 -14.50 Cl 14.13 -13.23 Br 14.38 -11.16 C 20.42 -11.84 C 20.42 -10.43 C 16.81 -13.93 C 18.00 -13.23 C 16.81 -11.16 C 19.20 -12.54 C 19.20 -9.73 C 18.00 -10.43 C 15.59 -11.84 C 15.59 -13.23 C 18.00 -11.84 1 12 1 2 13 1 3 14 1 16 4 -2 16 5 -1 15 6 -2 7 8 1 7 12 2 8 13 1 9 10 1 9 16 1 17 10 -2 11 15 1 17 11 -1 12 17 1 13 14 2 14 17 1 15 16 1', '17 18 C:26 19.20 -13.93 C:20 19.20 -8.34 C:15 16.81 -9.73 C:24 14.86 -14.50 Cl 14.13 -13.23 Br 14.38 -11.16 C:123 20.42 -11.84 C:34 20.42 -10.43 C:41 16.81 -13.93 C:31 18.00 -13.23 C:44 16.81 -11.16 C:140 19.20 -12.54 C:128 19.20 -9.73 C:130 18.00 -10.43 C:63 15.59 -11.84 C:72 15.59 -13.23 C:45 18.00 -11.84 1 12 1 2 13 1 3 14 1 16 4 -2 16 5 -1 15 6 -2 7 8 1 7 12 2 8 13 1 9 10 1 9 16 1 17 10 -2 11 15 1 17 11 -1 12 17 1 13 14 2 14 17 1 15 16 1', 'C15H22BrCl', 317.517, 'C', 'bse08_938_2', 4142, '', '', '1', 1, NULL, NULL),
(16537, '8α-O-(4-Hydroxy-2-methylenebutanoyloxy)melitensin', '', 'Terpenoids', 'Sesquiterpenoids', 'Elemanes', '[H][C@:6]12O[C:12](=O)[C@@H:11]([CH3:13])[C@:7]1([H])[C@@H:8](O[C:8001](=O)[C:8002](=[CH2:8201])[CH2:8003][CH2:8004]O)[CH2:9][C@@:10]([CH3:14])([CH:1]=[CH2:2])[C@:5]2([H])[C:4](=[CH2:3])[CH2:15]O', '[H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@@H](OC(=O)C(=C)CCO)C[C@@](C)(C=C)[C@]2([H])C(=C)CO', '[H][C@:78]12O[C:178](=O)[C@@H:41]([CH3:14])[C@:56]1([H])[C@@H:70](O[C:166](=O)[C:137](=[CH2:128])[CH2:35][CH2:61]O)[CH2:45][C@@:41]([CH3:19])([CH:146]=[CH2:113])[C@:50]2([H])[C:144](=[CH2:115])[CH2:67]O', '29 30 H 14.87 -11.03 H 13.61 -12.48 H 16.12 -12.48 C:2 11.06 -9.97 C:8201 19.76 -7.85 C:3 11.06 -11.43 C:13 18.59 -12.16 C:14 13.61 -8.52 O 18.59 -11.35 O 17.33 -14.96 O 23.40 -9.97 O 11.13 -14.33 C:1 12.35 -9.25 C:8004 22.19 -9.25 C:15 12.35 -13.63 C:8003 20.98 -9.97 C:9 14.87 -9.25 O 17.33 -9.25 O 15.18 -13.56 C:8002 19.76 -9.25 C:4 12.35 -12.16 C:8001 18.59 -9.97 C:12 16.61 -13.71 C:11 17.20 -12.39 C:8 16.12 -9.97 C:10 13.61 -9.97 C:6 14.87 -12.16 C:5 13.61 -11.43 C:7 16.12 -11.43 27 1 -1 28 2 -2 29 3 -2 4 13 2 5 20 2 6 21 2 24 7 -2 26 8 -1 9 22 2 10 23 2 11 14 1 12 15 1 13 26 1 14 16 1 15 21 1 16 20 1 17 25 1 17 26 1 18 22 1 25 18 -2 19 23 1 19 27 1 20 22 1 21 28 1 23 24 1 24 29 1 25 29 1 26 28 1 27 28 1 27 29 1', '29 30 H 14.87 -11.03 H 13.61 -12.48 H 16.12 -12.48 C 11.06 -9.97 C 19.76 -7.85 C 11.06 -11.43 C 18.59 -12.16 C 13.61 -8.52 O 18.59 -11.35 O 17.33 -14.96 O 23.40 -9.97 O 11.13 -14.33 C 12.35 -9.25 C 22.19 -9.25 C 12.35 -13.63 C 20.98 -9.97 C 14.87 -9.25 O 17.33 -9.25 O 15.18 -13.56 C 19.76 -9.25 C 12.35 -12.16 C 18.59 -9.97 C 16.61 -13.71 C 17.20 -12.39 C 16.12 -9.97 C 13.61 -9.97 C 14.87 -12.16 C 13.61 -11.43 C 16.12 -11.43 27 1 -1 28 2 -2 29 3 -2 4 13 2 5 20 2 6 21 2 24 7 -2 26 8 -1 9 22 2 10 23 2 11 14 1 12 15 1 13 26 1 14 16 1 15 21 1 16 20 1 17 25 1 17 26 1 18 22 1 25 18 -2 19 23 1 19 27 1 20 22 1 21 28 1 23 24 1 24 29 1 25 29 1 26 28 1 27 28 1 27 29 1', '29 30 H 14.87 -11.03 H 13.61 -12.48 H 16.12 -12.48 C:113 11.06 -9.97 C:128 19.76 -7.85 C:115 11.06 -11.43 C:14 18.59 -12.16 C:19 13.61 -8.52 O 18.59 -11.35 O 17.33 -14.96 O 23.40 -9.97 O 11.13 -14.33 C:146 12.35 -9.25 C:61 22.19 -9.25 C:67 12.35 -13.63 C:35 20.98 -9.97 C:45 14.87 -9.25 O 17.33 -9.25 O 15.18 -13.56 C:137 19.76 -9.25 C:144 12.35 -12.16 C:166 18.59 -9.97 C:178 16.61 -13.71 C:41 17.20 -12.39 C:70 16.12 -9.97 C:41 13.61 -9.97 C:78 14.87 -12.16 C:50 13.61 -11.43 C:56 16.12 -11.43 27 1 -1 28 2 -2 29 3 -2 4 13 2 5 20 2 6 21 2 24 7 -2 26 8 -1 9 22 2 10 23 2 11 14 1 12 15 1 13 26 1 14 16 1 15 21 1 16 20 1 17 25 1 17 26 1 18 22 1 25 18 -2 19 23 1 19 27 1 20 22 1 21 28 1 23 24 1 24 29 1 25 29 1 26 28 1 27 28 1 27 29 1', 'C20H28O6', 364.234, 'C', 'bmc08_3725_6', 4143, '', '', '1', 1, NULL, NULL),
(16538, 'Physanoside A', '6R,9S)-3-Oxo-α-ionyl-9-O-β-D-glucopyranosyl-(1''''-6'')-β-d-glucopyranoside or (1-6)(2S,3E)-4-[(1R)-2,6,6-Trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl 6-O-β-d-Glucopyranosyl-β-D-glucopyranoside', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:13][C:5]1=[CH:4][C:3](=O)[CH2:2][C@@:1]([CH3:12])([CH3:11])[C@H:6]1[CH:7]=[CH:8][C@H:9]([CH3:10])O[C@@H:101]3O[C@H:105]([CH2:106]O[C@@H:201]2O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', 'CC1=CC(=O)C[C@@](C)(C)[C@H]1C=C[C@H](C)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O', '[CH3:23][C:162]1=[CH:125][C:198](=O)[CH2:47][C@@:36]([CH3:27])([CH3:28])[C@H:55]1[CH:129]=[CH:135][C@H:73]([CH3:22])O[C@@H:100]3O[C@H:77]([CH2:68]O[C@@H:103]2O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:74]2O)[C@@H:70](O)[C@H:76](O)[C@H:73]3O', '37 39 C:13 15.44 -18.77 C:10 19.08 -16.68 C:12 14.04 -15.00 C:11 12.06 -15.00 O 10.61 -18.77 O 17.94 -6.13 O 23.94 -5.43 O 22.72 -14.59 O 21.52 -4.03 O 22.72 -11.78 O 23.94 -8.27 O 20.29 -15.98 C:8 16.65 -16.68 C:7 15.44 -15.98 C:4 13.04 -18.77 C:206 19.15 -5.43 C:106 20.29 -10.36 C:2 11.82 -16.68 O 21.52 -9.67 O 17.86 -14.59 O 20.29 -7.55 O 19.08 -12.48 C:3 11.82 -18.08 C:5 14.24 -18.08 C:9 17.86 -15.98 C:203 22.72 -6.13 C:103 21.52 -13.89 C:204 21.52 -5.43 C:104 21.52 -12.48 C:202 22.72 -7.55 C:102 20.29 -14.59 C:205 20.29 -6.13 C:105 20.29 -11.78 C:6 14.24 -16.68 C:201 21.52 -8.27 C:101 19.08 -13.89 C:1 13.04 -15.98 1 24 1 2 25 1 37 3 -2 37 4 -1 5 23 2 6 16 1 26 7 -2 27 8 -2 28 9 -1 29 10 -1 30 11 -1 31 12 -1 13 14 2 13 25 1 34 14 -1 15 23 1 15 24 2 32 16 -2 17 19 1 33 17 -2 18 23 1 18 37 1 35 19 -2 25 20 -1 36 20 -2 21 32 1 21 35 1 22 33 1 22 36 1 24 34 1 26 28 1 26 30 1 27 29 1 27 31 1 28 32 1 29 33 1 30 35 1 31 36 1 34 37 1', '37 39 C 15.44 -18.77 C 19.08 -16.68 C 14.04 -15.00 C 12.06 -15.00 O 10.61 -18.77 O 17.94 -6.13 O 23.94 -5.43 O 22.72 -14.59 O 21.52 -4.03 O 22.72 -11.78 O 23.94 -8.27 O 20.29 -15.98 C 16.65 -16.68 C 15.44 -15.98 C 13.04 -18.77 C 19.15 -5.43 C 20.29 -10.36 C 11.82 -16.68 O 21.52 -9.67 O 17.86 -14.59 O 20.29 -7.55 O 19.08 -12.48 C 11.82 -18.08 C 14.24 -18.08 C 17.86 -15.98 C 22.72 -6.13 C 21.52 -13.89 C 21.52 -5.43 C 21.52 -12.48 C 22.72 -7.55 C 20.29 -14.59 C 20.29 -6.13 C 20.29 -11.78 C 14.24 -16.68 C 21.52 -8.27 C 19.08 -13.89 C 13.04 -15.98 1 24 1 2 25 1 37 3 -2 37 4 -1 5 23 2 6 16 1 26 7 -2 27 8 -2 28 9 -1 29 10 -1 30 11 -1 31 12 -1 13 14 2 13 25 1 34 14 -1 15 23 1 15 24 2 32 16 -2 17 19 1 33 17 -2 18 23 1 18 37 1 35 19 -2 25 20 -1 36 20 -2 21 32 1 21 35 1 22 33 1 22 36 1 24 34 1 26 28 1 26 30 1 27 29 1 27 31 1 28 32 1 29 33 1 30 35 1 31 36 1 34 37 1', '37 39 C:23 15.44 -18.77 C:22 19.08 -16.68 C:27 14.04 -15.00 C:28 12.06 -15.00 O 10.61 -18.77 O 17.94 -6.13 O 23.94 -5.43 O 22.72 -14.59 O 21.52 -4.03 O 22.72 -11.78 O 23.94 -8.27 O 20.29 -15.98 C:135 16.65 -16.68 C:129 15.44 -15.98 C:125 13.04 -18.77 C:61 19.15 -5.43 C:68 20.29 -10.36 C:47 11.82 -16.68 O 21.52 -9.67 O 17.86 -14.59 O 20.29 -7.55 O 19.08 -12.48 C:198 11.82 -18.08 C:162 14.24 -18.08 C:73 17.86 -15.98 C:77 22.72 -6.13 C:76 21.52 -13.89 C:70 21.52 -5.43 C:70 21.52 -12.48 C:74 22.72 -7.55 C:73 20.29 -14.59 C:77 20.29 -6.13 C:77 20.29 -11.78 C:55 14.24 -16.68 C:103 21.52 -8.27 C:100 19.08 -13.89 C:36 13.04 -15.98 1 24 1 2 25 1 37 3 -2 37 4 -1 5 23 2 6 16 1 26 7 -2 27 8 -2 28 9 -1 29 10 -1 30 11 -1 31 12 -1 13 14 2 13 25 1 34 14 -1 15 23 1 15 24 2 32 16 -2 17 19 1 33 17 -2 18 23 1 18 37 1 35 19 -2 25 20 -1 36 20 -2 21 32 1 21 35 1 22 33 1 22 36 1 24 34 1 26 28 1 26 30 1 27 29 1 27 31 1 28 32 1 29 33 1 30 35 1 31 36 1 34 37 1', 'C25H40O12', 532.26, 'D', 'cb08_758_1', 4144, '', '', '1', 1, NULL, NULL),
(16539, 'Physanoside B', '(6S,9S)-3-Oxo-α-ionyl-9-O-β-d-glucopyranosyl-(1’’-6’)-β-d-glucopyranoside or (2S,3E)-4-[(1S)-2,6,6-Trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl 6-O-β-d-Glucopyranosyl-β-d-glucopyranoside', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:13][C:5]1=[CH:4][C:3](=O)[CH2:2][C@:1]([CH3:11])([CH3:12])[C@@H:6]1[CH:7]=[CH:8][C@H:9]([CH3:10])O[C@@H:101]3O[C@H:105]([CH2:106]O[C@@H:201]2O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', 'CC1=CC(=O)C[C@](C)(C)[C@@H]1C=C[C@H](C)O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O', '[CH3:23][C:162]1=[CH:125][C:198](=O)[CH2:48][C@:36]([CH3:28])([CH3:27])[C@@H:55]1[CH:130]=[CH:135][C@H:73]([CH3:22])O[C@@H:100]3O[C@H:77]([CH2:68]O[C@@H:103]2O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:74]2O)[C@@H:70](O)[C@H:76](O)[C@H:73]3O', '37 39 C:13 15.44 -18.77 C:10 19.08 -16.68 C:11 12.06 -15.00 C:12 14.04 -15.00 O 10.61 -18.77 O 17.94 -6.13 O 23.94 -5.43 O 22.72 -14.59 O 21.52 -4.03 O 22.72 -11.78 O 23.94 -8.27 O 20.29 -15.98 C:8 16.65 -16.68 C:7 15.44 -15.98 C:4 13.04 -18.77 C:206 19.15 -5.43 C:106 20.29 -10.36 C:2 11.82 -16.68 O 21.52 -9.67 O 17.86 -14.59 O 20.29 -7.55 O 19.08 -12.48 C:3 11.82 -18.08 C:5 14.24 -18.08 C:9 17.86 -15.98 C:203 22.72 -6.13 C:103 21.52 -13.89 C:204 21.52 -5.43 C:104 21.52 -12.48 C:202 22.72 -7.55 C:102 20.29 -14.59 C:205 20.29 -6.13 C:105 20.29 -11.78 C:6 14.24 -16.68 C:201 21.52 -8.27 C:101 19.08 -13.89 C:1 13.04 -15.98 1 24 1 2 25 1 37 3 -1 37 4 -2 5 23 2 6 16 1 26 7 -2 27 8 -2 28 9 -1 29 10 -1 30 11 -1 31 12 -1 13 14 2 13 25 1 34 14 -2 15 23 1 15 24 2 32 16 -2 17 19 1 33 17 -2 18 23 1 18 37 1 35 19 -2 25 20 -1 36 20 -2 21 32 1 21 35 1 22 33 1 22 36 1 24 34 1 26 28 1 26 30 1 27 29 1 27 31 1 28 32 1 29 33 1 30 35 1 31 36 1 34 37 1', '37 39 C 15.44 -18.77 C 19.08 -16.68 C 12.06 -15.00 C 14.04 -15.00 O 10.61 -18.77 O 17.94 -6.13 O 23.94 -5.43 O 22.72 -14.59 O 21.52 -4.03 O 22.72 -11.78 O 23.94 -8.27 O 20.29 -15.98 C 16.65 -16.68 C 15.44 -15.98 C 13.04 -18.77 C 19.15 -5.43 C 20.29 -10.36 C 11.82 -16.68 O 21.52 -9.67 O 17.86 -14.59 O 20.29 -7.55 O 19.08 -12.48 C 11.82 -18.08 C 14.24 -18.08 C 17.86 -15.98 C 22.72 -6.13 C 21.52 -13.89 C 21.52 -5.43 C 21.52 -12.48 C 22.72 -7.55 C 20.29 -14.59 C 20.29 -6.13 C 20.29 -11.78 C 14.24 -16.68 C 21.52 -8.27 C 19.08 -13.89 C 13.04 -15.98 1 24 1 2 25 1 37 3 -1 37 4 -2 5 23 2 6 16 1 26 7 -2 27 8 -2 28 9 -1 29 10 -1 30 11 -1 31 12 -1 13 14 2 13 25 1 34 14 -2 15 23 1 15 24 2 32 16 -2 17 19 1 33 17 -2 18 23 1 18 37 1 35 19 -2 25 20 -1 36 20 -2 21 32 1 21 35 1 22 33 1 22 36 1 24 34 1 26 28 1 26 30 1 27 29 1 27 31 1 28 32 1 29 33 1 30 35 1 31 36 1 34 37 1', '37 39 C:23 15.44 -18.77 C:22 19.08 -16.68 C:28 12.06 -15.00 C:27 14.04 -15.00 O 10.61 -18.77 O 17.94 -6.13 O 23.94 -5.43 O 22.72 -14.59 O 21.52 -4.03 O 22.72 -11.78 O 23.94 -8.27 O 20.29 -15.98 C:135 16.65 -16.68 C:130 15.44 -15.98 C:125 13.04 -18.77 C:61 19.15 -5.43 C:68 20.29 -10.36 C:48 11.82 -16.68 O 21.52 -9.67 O 17.86 -14.59 O 20.29 -7.55 O 19.08 -12.48 C:198 11.82 -18.08 C:162 14.24 -18.08 C:73 17.86 -15.98 C:77 22.72 -6.13 C:76 21.52 -13.89 C:70 21.52 -5.43 C:70 21.52 -12.48 C:74 22.72 -7.55 C:73 20.29 -14.59 C:77 20.29 -6.13 C:77 20.29 -11.78 C:55 14.24 -16.68 C:103 21.52 -8.27 C:100 19.08 -13.89 C:36 13.04 -15.98 1 24 1 2 25 1 37 3 -1 37 4 -2 5 23 2 6 16 1 26 7 -2 27 8 -2 28 9 -1 29 10 -1 30 11 -1 31 12 -1 13 14 2 13 25 1 34 14 -2 15 23 1 15 24 2 32 16 -2 17 19 1 33 17 -2 18 23 1 18 37 1 35 19 -2 25 20 -1 36 20 -2 21 32 1 21 35 1 22 33 1 22 36 1 24 34 1 26 28 1 26 30 1 27 29 1 27 31 1 28 32 1 29 33 1 30 35 1 31 36 1 34 37 1', 'C25H40O12', 532.26, 'D', 'cb08_758_2', 4144, '', '', '1', 1, NULL, NULL),
(16540, 'Yinxiancaoside A', '(4aα,5aα,6aα,6bβ,7ab)-5-(-β-Glucopyranosyl)oxy]methyl}-4a,5,5a,6,6a,6-b,7,7a-octahydro-5α-hydroxy-3,6β-dimethylcycloprop[2,3]indeno[5,6-β]furan-2(4H)-one', 'Terpenoids', 'Sesquiterpenoids', 'Cycloeudesmanes', '[H][C@:8]45[CH2:9][C@@:10]3([CH3:14])[C@:1]1([H])[CH2:2][C@:3]1([H])[C@:4](O)([CH2:15]O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[C@:5]3([H])[CH2:6][C:7]4=[C:11]([CH3:13])[C:12](=O)O5', '[H][C@]45C[C@@]3(C)[C@]1([H])C[C@]1([H])[C@](O)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]3([H])CC4=C(C)C(=O)O5', '[H][C@:82]45[CH2:49][C@@:40]3([CH3:19])[C@:28]1([H])[CH2:12][C@:31]1([H])[C@:80](O)([CH2:73]O[C@@H:104]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O)[C@:69]3([H])[CH2:25][C:166]4=[C:122]([CH3:8])[C:177](=O)O5', '34 38 H 18.27 -6.54 H 14.50 -5.82 H 15.82 -10.00 H 12.56 -9.49 C:13 20.09 -10.82 C:14 15.82 -6.16 O 21.95 -8.27 O 19.41 -13.34 O 14.50 -16.99 O 17.23 -16.99 O 13.10 -14.54 O 13.86 -10.90 C:106 18.70 -14.54 C:15 15.27 -10.90 C:6 17.02 -9.71 C:9 17.02 -6.86 C:2 13.37 -7.58 O 14.50 -12.11 O 16.57 -13.34 O 19.64 -7.11 C:11 19.64 -9.49 C:12 20.49 -8.27 C:7 18.27 -8.99 C:103 15.19 -15.76 C:104 16.57 -15.76 C:102 14.50 -14.54 C:105 17.29 -14.54 C:101 15.19 -13.34 C:8 18.27 -7.58 C:1 14.58 -6.86 C:5 15.82 -8.99 C:3 13.37 -8.99 C:10 15.82 -7.58 C:4 14.50 -9.71 29 1 -1 30 2 -2 31 3 -2 32 4 -2 5 21 1 33 6 -1 7 22 2 8 13 1 24 9 -2 25 10 -1 26 11 -1 34 12 -2 27 13 -2 14 18 1 34 14 -1 15 23 1 15 31 1 16 29 1 16 33 1 17 30 1 17 32 1 28 18 -2 19 27 1 19 28 1 20 22 1 20 29 1 21 22 1 21 23 2 23 29 1 24 25 1 24 26 1 25 27 1 26 28 1 30 32 1 30 33 1 31 33 1 31 34 1 32 34 1', '34 38 H 18.27 -6.54 H 14.50 -5.82 H 15.82 -10.00 H 12.56 -9.49 C 20.09 -10.82 C 15.82 -6.16 O 21.95 -8.27 O 19.41 -13.34 O 14.50 -16.99 O 17.23 -16.99 O 13.10 -14.54 O 13.86 -10.90 C 18.70 -14.54 C 15.27 -10.90 C 17.02 -9.71 C 17.02 -6.86 C 13.37 -7.58 O 14.50 -12.11 O 16.57 -13.34 O 19.64 -7.11 C 19.64 -9.49 C 20.49 -8.27 C 18.27 -8.99 C 15.19 -15.76 C 16.57 -15.76 C 14.50 -14.54 C 17.29 -14.54 C 15.19 -13.34 C 18.27 -7.58 C 14.58 -6.86 C 15.82 -8.99 C 13.37 -8.99 C 15.82 -7.58 C 14.50 -9.71 29 1 -1 30 2 -2 31 3 -2 32 4 -2 5 21 1 33 6 -1 7 22 2 8 13 1 24 9 -2 25 10 -1 26 11 -1 34 12 -2 27 13 -2 14 18 1 34 14 -1 15 23 1 15 31 1 16 29 1 16 33 1 17 30 1 17 32 1 28 18 -2 19 27 1 19 28 1 20 22 1 20 29 1 21 22 1 21 23 2 23 29 1 24 25 1 24 26 1 25 27 1 26 28 1 30 32 1 30 33 1 31 33 1 31 34 1 32 34 1', '34 38 H 18.27 -6.54 H 14.50 -5.82 H 15.82 -10.00 H 12.56 -9.49 C:8 20.09 -10.82 C:19 15.82 -6.16 O 21.95 -8.27 O 19.41 -13.34 O 14.50 -16.99 O 17.23 -16.99 O 13.10 -14.54 O 13.86 -10.90 C:63 18.70 -14.54 C:73 15.27 -10.90 C:25 17.02 -9.71 C:49 17.02 -6.86 C:12 13.37 -7.58 O 14.50 -12.11 O 16.57 -13.34 O 19.64 -7.11 C:122 19.64 -9.49 C:177 20.49 -8.27 C:166 18.27 -8.99 C:78 15.19 -15.76 C:72 16.57 -15.76 C:75 14.50 -14.54 C:78 17.29 -14.54 C:104 15.19 -13.34 C:82 18.27 -7.58 C:28 14.58 -6.86 C:69 15.82 -8.99 C:31 13.37 -8.99 C:40 15.82 -7.58 C:80 14.50 -9.71 29 1 -1 30 2 -2 31 3 -2 32 4 -2 5 21 1 33 6 -1 7 22 2 8 13 1 24 9 -2 25 10 -1 26 11 -1 34 12 -2 27 13 -2 14 18 1 34 14 -1 15 23 1 15 31 1 16 29 1 16 33 1 17 30 1 17 32 1 28 18 -2 19 27 1 19 28 1 20 22 1 20 29 1 21 22 1 21 23 2 23 29 1 24 25 1 24 26 1 25 27 1 26 28 1 30 32 1 30 33 1 31 33 1 31 34 1 32 34 1', 'C21H30O9', 426.251, 'C', 'cb08_1736_1', 4145, '', '', '1', 1, NULL, NULL),
(16541, 'Yinxiancaoside B', '(1β,2α,4β)-4β-[(Glucopyranosyl)oxy]-1-([(E)-3-glucopyranosyl]oxy}but-1-enyl)-2,6,6-trimethylcyclohexane-1,2-diol', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:10][C@H:9]([CH:8]=[CH:7][C@@:6]2(O)[C@:1]([CH3:12])([CH3:11])[CH2:2][C@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:4][C@@:5]2([CH3:13])O)O[C@H:201]3O[C@@H:205]([CH2:206]O)[C@H:204](O)[C@@H:203](O)[C@@H:202]3O', 'C[C@H](C=C[C@@]2(O)[C@](C)(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@@]2(C)O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O', '[CH3:22][C@H:79]([CH:135]=[CH:133][C@@:79]2(O)[C@:41]([CH3:28])([CH3:26])[CH2:44][C@H:73](O[C@@H:102]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)[CH2:42][C@@:78]2([CH3:28])O)O[C@H:103]3O[C@@H:78]([CH2:63]O)[C@H:72](O)[C@@H:78](O)[C@@H:75]3O', '39 41 C:10 20.88 -10.71 C:12 15.52 -8.80 C:11 14.13 -8.80 C:13 16.73 -13.33 O 24.52 -10.01 O 16.03 -16.29 O 22.09 -4.41 O 9.95 -16.97 O 24.52 -5.81 O 12.37 -18.39 O 19.67 -5.81 O 9.95 -14.18 O 17.43 -12.11 O 16.03 -9.31 C:8 18.45 -10.71 C:7 17.24 -10.01 C:206 24.52 -8.61 C:106 14.81 -16.97 C:2 13.60 -10.71 C:4 14.81 -12.81 O 19.67 -8.61 O 12.37 -12.81 O 22.09 -8.61 O 13.60 -14.89 C:9 19.67 -10.01 C:203 22.09 -5.81 C:103 11.17 -16.29 C:204 23.31 -6.51 C:104 12.37 -16.97 C:202 20.88 -6.51 C:102 11.17 -14.89 C:3 13.60 -12.11 C:205 23.31 -7.91 C:105 13.60 -16.29 C:201 20.88 -7.91 C:101 12.37 -14.18 C:1 14.81 -10.01 C:5 16.03 -12.11 C:6 16.03 -10.71 1 25 1 37 2 -2 37 3 -1 38 4 -1 5 17 1 6 18 1 26 7 -2 27 8 -2 28 9 -1 29 10 -1 30 11 -1 31 12 -1 38 13 -2 39 14 -1 15 16 2 15 25 1 39 16 -2 33 17 -2 34 18 -2 19 32 1 19 37 1 20 32 1 20 38 1 25 21 -2 35 21 -2 32 22 -1 36 22 -2 23 33 1 23 35 1 24 34 1 24 36 1 26 28 1 26 30 1 27 29 1 27 31 1 28 33 1 29 34 1 30 35 1 31 36 1 37 39 1 38 39 1', '39 41 C 20.88 -10.71 C 15.52 -8.80 C 14.13 -8.80 C 16.73 -13.33 O 24.52 -10.01 O 16.03 -16.29 O 22.09 -4.41 O 9.95 -16.97 O 24.52 -5.81 O 12.37 -18.39 O 19.67 -5.81 O 9.95 -14.18 O 17.43 -12.11 O 16.03 -9.31 C 18.45 -10.71 C 17.24 -10.01 C 24.52 -8.61 C 14.81 -16.97 C 13.60 -10.71 C 14.81 -12.81 O 19.67 -8.61 O 12.37 -12.81 O 22.09 -8.61 O 13.60 -14.89 C 19.67 -10.01 C 22.09 -5.81 C 11.17 -16.29 C 23.31 -6.51 C 12.37 -16.97 C 20.88 -6.51 C 11.17 -14.89 C 13.60 -12.11 C 23.31 -7.91 C 13.60 -16.29 C 20.88 -7.91 C 12.37 -14.18 C 14.81 -10.01 C 16.03 -12.11 C 16.03 -10.71 1 25 1 37 2 -2 37 3 -1 38 4 -1 5 17 1 6 18 1 26 7 -2 27 8 -2 28 9 -1 29 10 -1 30 11 -1 31 12 -1 38 13 -2 39 14 -1 15 16 2 15 25 1 39 16 -2 33 17 -2 34 18 -2 19 32 1 19 37 1 20 32 1 20 38 1 25 21 -2 35 21 -2 32 22 -1 36 22 -2 23 33 1 23 35 1 24 34 1 24 36 1 26 28 1 26 30 1 27 29 1 27 31 1 28 33 1 29 34 1 30 35 1 31 36 1 37 39 1 38 39 1', '39 41 C:22 20.88 -10.71 C:28 15.52 -8.80 C:26 14.13 -8.80 C:28 16.73 -13.33 O 24.52 -10.01 O 16.03 -16.29 O 22.09 -4.41 O 9.95 -16.97 O 24.52 -5.81 O 12.37 -18.39 O 19.67 -5.81 O 9.95 -14.18 O 17.43 -12.11 O 16.03 -9.31 C:135 18.45 -10.71 C:133 17.24 -10.01 C:63 24.52 -8.61 C:63 14.81 -16.97 C:44 13.60 -10.71 C:42 14.81 -12.81 O 19.67 -8.61 O 12.37 -12.81 O 22.09 -8.61 O 13.60 -14.89 C:79 19.67 -10.01 C:78 22.09 -5.81 C:78 11.17 -16.29 C:72 23.31 -6.51 C:72 12.37 -16.97 C:75 20.88 -6.51 C:75 11.17 -14.89 C:73 13.60 -12.11 C:78 23.31 -7.91 C:78 13.60 -16.29 C:103 20.88 -7.91 C:102 12.37 -14.18 C:41 14.81 -10.01 C:78 16.03 -12.11 C:79 16.03 -10.71 1 25 1 37 2 -2 37 3 -1 38 4 -1 5 17 1 6 18 1 26 7 -2 27 8 -2 28 9 -1 29 10 -1 30 11 -1 31 12 -1 38 13 -2 39 14 -1 15 16 2 15 25 1 39 16 -2 33 17 -2 34 18 -2 19 32 1 19 37 1 20 32 1 20 38 1 25 21 -2 35 21 -2 32 22 -1 36 22 -2 23 33 1 23 35 1 24 34 1 24 36 1 26 28 1 26 30 1 27 29 1 27 31 1 28 33 1 29 34 1 30 35 1 31 36 1 37 39 1 38 39 1', 'C25H44O14', 568.259, 'C', 'cb08_1736_5', 4145, '', '', '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
(16551, 'Thoreliamide A', 'rac-(2R,3S)-2,3-Dihydro-2-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-((1E)-3-{[2-(4-hydroxyphenyl)ethyl]amino}-3-oxoprop-1-en-1-yl)-7-methoxybenzofuran-3-carboxamide', 'Lignans', 'Neolignans', 'Benzofurans', '[CH3:3001]O[c:3]5[cH:4][c:5](O)[cH:6][c:1]([CH:7]3O[c:104]2[c:105](O[CH3:105001])[cH:106][c:101]([CH:107]=[CH:108][C:109](=O)N[CH2:308][CH2:307][c:301]1[cH:306][cH:305][c:304](O)[cH:303][cH:302]1)[cH:102][c:103]2[CH:8]3[C:9](=O)N[CH2:208][CH2:207][c:201]4[cH:206][cH:205][c:204](O)[cH:203][cH:202]4)[cH:2]5', 'COc5cc(O)cc(C3Oc2c(OC)cc(C=CC(=O)NCCc1ccc(O)cc1)cc2C3C(=O)NCCc4ccc(O)cc4)c5', '[CH3:56]O[c:150]5[cH:116][c:147](O)[cH:120][c:132]([CH:89]3O[c:150]2[c:145](O[CH3:56])[cH:111][c:129]([CH:141]=[CH:119][C:167](=O)N[CH2:42][CH2:35][c:130]1[cH:130][cH:116][c:157](O)[cH:116][cH:130]1)[cH:119][c:129]2[CH:57]3[C:170](=O)N[CH2:41][CH2:34][c:130]4[cH:130][cH:116][c:156](O)[cH:116][cH:130]4)[cH:110]5', '46 50 C:3001 7.92 -17.74 C:105001 15.71 -18.72 O 21.75 -12.44 O 12.47 -12.55 O 26.57 -5.40 O 13.15 -4.09 O 9.32 -12.90 C:108 19.32 -12.44 C:107 19.32 -13.81 C:305 25.35 -7.51 C:303 24.14 -5.40 C:205 15.02 -5.62 C:203 12.75 -6.48 C:306 24.14 -8.22 C:302 22.92 -6.11 C:206 15.52 -6.93 C:202 13.25 -7.79 C:4 9.32 -15.32 C:6 11.43 -14.11 C:106 18.08 -15.91 C:102 16.91 -13.81 C:2 11.43 -16.53 C:308 21.75 -9.62 C:208 14.24 -10.41 C:307 21.75 -8.22 C:207 15.13 -9.32 N 20.53 -10.33 N 14.74 -11.72 O 9.32 -17.74 O 16.91 -18.00 O 14.35 -16.38 C:109 20.53 -11.72 C:9 13.85 -12.79 C:304 25.35 -6.11 C:204 13.64 -5.40 C:5 10.02 -14.11 C:101 18.08 -14.50 C:301 22.92 -7.51 C:201 14.63 -8.02 C:3 10.02 -16.53 C:1 12.09 -15.26 C:105 16.91 -16.60 C:103 15.71 -14.50 C:104 15.71 -15.91 C:7 13.49 -15.26 C:8 14.35 -14.11 1 29 1 2 30 1 3 32 2 4 33 2 5 34 1 6 35 1 7 36 1 8 9 2 8 32 1 9 37 1 10 14 1 10 34 2 11 15 2 11 34 1 12 16 2 12 35 1 13 17 1 13 35 2 14 38 2 15 38 1 16 39 1 17 39 2 18 36 2 18 40 1 19 36 1 19 41 2 20 37 1 20 42 2 21 37 2 21 43 1 22 40 2 22 41 1 23 25 1 23 27 1 24 26 1 24 28 1 25 38 1 26 39 1 27 32 1 28 33 1 29 40 1 30 42 1 31 44 1 31 45 1 33 46 1 41 45 1 42 44 1 43 44 2 43 46 1 45 46 1', '46 50 C 7.92 -17.74 C 15.71 -18.72 O 21.75 -12.44 O 12.47 -12.55 O 26.57 -5.40 O 13.15 -4.09 O 9.32 -12.90 C 19.32 -12.44 C 19.32 -13.81 C 25.35 -7.51 C 24.14 -5.40 C 15.02 -5.62 C 12.75 -6.48 C 24.14 -8.22 C 22.92 -6.11 C 15.52 -6.93 C 13.25 -7.79 C 9.32 -15.32 C 11.43 -14.11 C 18.08 -15.91 C 16.91 -13.81 C 11.43 -16.53 C 21.75 -9.62 C 14.24 -10.41 C 21.75 -8.22 C 15.13 -9.32 N 20.53 -10.33 N 14.74 -11.72 O 9.32 -17.74 O 16.91 -18.00 O 14.35 -16.38 C 20.53 -11.72 C 13.85 -12.79 C 25.35 -6.11 C 13.64 -5.40 C 10.02 -14.11 C 18.08 -14.50 C 22.92 -7.51 C 14.63 -8.02 C 10.02 -16.53 C 12.09 -15.26 C 16.91 -16.60 C 15.71 -14.50 C 15.71 -15.91 C 13.49 -15.26 C 14.35 -14.11 1 29 1 2 30 1 3 32 2 4 33 2 5 34 1 6 35 1 7 36 1 8 9 2 8 32 1 9 37 1 10 14 1 10 34 2 11 15 2 11 34 1 12 16 2 12 35 1 13 17 1 13 35 2 14 38 2 15 38 1 16 39 1 17 39 2 18 36 2 18 40 1 19 36 1 19 41 2 20 37 1 20 42 2 21 37 2 21 43 1 22 40 2 22 41 1 23 25 1 23 27 1 24 26 1 24 28 1 25 38 1 26 39 1 27 32 1 28 33 1 29 40 1 30 42 1 31 44 1 31 45 1 33 46 1 41 45 1 42 44 1 43 44 2 43 46 1 45 46 1', '46 50 C:56 7.92 -17.74 C:56 15.71 -18.72 O 21.75 -12.44 O 12.47 -12.55 O 26.57 -5.40 O 13.15 -4.09 O 9.32 -12.90 C:119 19.32 -12.44 C:141 19.32 -13.81 C:116 25.35 -7.51 C:116 24.14 -5.40 C:116 15.02 -5.62 C:116 12.75 -6.48 C:130 24.14 -8.22 C:130 22.92 -6.11 C:130 15.52 -6.93 C:130 13.25 -7.79 C:116 9.32 -15.32 C:120 11.43 -14.11 C:111 18.08 -15.91 C:119 16.91 -13.81 C:110 11.43 -16.53 C:42 21.75 -9.62 C:41 14.24 -10.41 C:35 21.75 -8.22 C:34 15.13 -9.32 N 20.53 -10.33 N 14.74 -11.72 O 9.32 -17.74 O 16.91 -18.00 O 14.35 -16.38 C:167 20.53 -11.72 C:170 13.85 -12.79 C:157 25.35 -6.11 C:156 13.64 -5.40 C:147 10.02 -14.11 C:129 18.08 -14.50 C:130 22.92 -7.51 C:130 14.63 -8.02 C:150 10.02 -16.53 C:132 12.09 -15.26 C:145 16.91 -16.60 C:129 15.71 -14.50 C:150 15.71 -15.91 C:89 13.49 -15.26 C:57 14.35 -14.11 1 29 1 2 30 1 3 32 2 4 33 2 5 34 1 6 35 1 7 36 1 8 9 2 8 32 1 9 37 1 10 14 1 10 34 2 11 15 2 11 34 1 12 16 2 12 35 1 13 17 1 13 35 2 14 38 2 15 38 1 16 39 1 17 39 2 18 36 2 18 40 1 19 36 1 19 41 2 20 37 1 20 42 2 21 37 2 21 43 1 22 40 2 22 41 1 23 25 1 23 27 1 24 26 1 24 28 1 25 38 1 26 39 1 27 32 1 28 33 1 29 40 1 30 42 1 31 44 1 31 45 1 33 46 1 41 45 1 42 44 1 43 44 2 43 46 1 45 46 1', 'C36H36N2O8', 624.394, 'D', 'hca08_1023_1', 4147, '', '', '1', 1, NULL, NULL),
(16552, 'Thoreliamide B', '(=(2E)-3-[2,3-Dihydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide', 'Lignans', 'Neolignans', 'Oxyneolignans', '[CH3:3001]O[c:3]4[cH:2][c:1]([CH:7]3O[c:104]2[cH:105][cH:106][c:101]([CH:107]=[CH:108][C:109](=O)N[CH2:208][CH2:207][c:201]1[cH:206][cH:205][c:204](O)[cH:203][cH:202]1)[cH:102][c:103]2O[CH:8]3[CH2:9]O)[cH:6][c:5](O[CH3:5001])[c:4]4O', 'COc4cc(C3Oc2ccc(C=CC(=O)NCCc1ccc(O)cc1)cc2OC3CO)cc(OC)c4O', '[CH3:57]O[c:149]4[cH:106][c:128]([CH:78]3O[c:146]2[cH:118][cH:122][c:130]([CH:140]=[CH:121][C:166](=O)N[CH2:42][CH2:36][c:131]1[cH:131][cH:116][c:157](O)[cH:116][cH:131]1)[cH:117][c:145]2O[CH:80]3[CH2:62]O)[cH:106][c:149](O[CH3:57])[c:138]4O', '37 40 C:3001 9.35 -19.13 C:5001 8.15 -12.83 O 21.48 -10.73 O 11.78 -10.73 O 26.33 -3.72 O 8.15 -17.03 C:108 19.07 -10.73 C:107 19.07 -12.13 C:205 23.91 -3.72 C:203 25.12 -5.82 C:106 17.85 -14.23 C:206 22.70 -4.42 C:202 23.91 -6.52 C:105 16.63 -14.93 C:102 16.63 -12.13 C:2 11.78 -16.33 C:6 10.57 -14.23 C:9 11.78 -12.13 C:208 21.48 -7.93 C:207 21.48 -6.52 N 20.28 -8.63 O 10.57 -18.43 O 8.15 -14.23 O 14.21 -12.13 O 14.21 -14.93 C:109 20.28 -10.03 C:204 25.12 -4.42 C:101 17.85 -12.83 C:201 22.70 -5.82 C:1 11.78 -14.93 C:4 9.35 -16.33 C:104 15.43 -14.23 C:3 10.57 -17.03 C:5 9.35 -14.93 C:103 15.43 -12.83 C:8 13.00 -12.83 C:7 13.00 -14.23 1 22 1 2 23 1 3 26 2 4 18 1 5 27 1 6 31 1 7 8 2 7 26 1 8 28 1 9 12 1 9 27 2 10 13 2 10 27 1 11 14 2 11 28 1 12 29 2 13 29 1 14 32 1 15 28 2 15 35 1 16 30 1 16 33 2 17 30 2 17 34 1 18 36 1 19 20 1 19 21 1 20 29 1 21 26 1 22 33 1 23 34 1 24 35 1 24 36 1 25 32 1 25 37 1 30 37 1 31 33 1 31 34 2 32 35 2 36 37 1', '37 40 C 9.35 -19.13 C 8.15 -12.83 O 21.48 -10.73 O 11.78 -10.73 O 26.33 -3.72 O 8.15 -17.03 C 19.07 -10.73 C 19.07 -12.13 C 23.91 -3.72 C 25.12 -5.82 C 17.85 -14.23 C 22.70 -4.42 C 23.91 -6.52 C 16.63 -14.93 C 16.63 -12.13 C 11.78 -16.33 C 10.57 -14.23 C 11.78 -12.13 C 21.48 -7.93 C 21.48 -6.52 N 20.28 -8.63 O 10.57 -18.43 O 8.15 -14.23 O 14.21 -12.13 O 14.21 -14.93 C 20.28 -10.03 C 25.12 -4.42 C 17.85 -12.83 C 22.70 -5.82 C 11.78 -14.93 C 9.35 -16.33 C 15.43 -14.23 C 10.57 -17.03 C 9.35 -14.93 C 15.43 -12.83 C 13.00 -12.83 C 13.00 -14.23 1 22 1 2 23 1 3 26 2 4 18 1 5 27 1 6 31 1 7 8 2 7 26 1 8 28 1 9 12 1 9 27 2 10 13 2 10 27 1 11 14 2 11 28 1 12 29 2 13 29 1 14 32 1 15 28 2 15 35 1 16 30 1 16 33 2 17 30 2 17 34 1 18 36 1 19 20 1 19 21 1 20 29 1 21 26 1 22 33 1 23 34 1 24 35 1 24 36 1 25 32 1 25 37 1 30 37 1 31 33 1 31 34 2 32 35 2 36 37 1', '37 40 C:57 9.35 -19.13 C:57 8.15 -12.83 O 21.48 -10.73 O 11.78 -10.73 O 26.33 -3.72 O 8.15 -17.03 C:121 19.07 -10.73 C:140 19.07 -12.13 C:116 23.91 -3.72 C:116 25.12 -5.82 C:122 17.85 -14.23 C:131 22.70 -4.42 C:131 23.91 -6.52 C:118 16.63 -14.93 C:117 16.63 -12.13 C:106 11.78 -16.33 C:106 10.57 -14.23 C:62 11.78 -12.13 C:42 21.48 -7.93 C:36 21.48 -6.52 N 20.28 -8.63 O 10.57 -18.43 O 8.15 -14.23 O 14.21 -12.13 O 14.21 -14.93 C:166 20.28 -10.03 C:157 25.12 -4.42 C:130 17.85 -12.83 C:131 22.70 -5.82 C:128 11.78 -14.93 C:138 9.35 -16.33 C:146 15.43 -14.23 C:149 10.57 -17.03 C:149 9.35 -14.93 C:145 15.43 -12.83 C:80 13.00 -12.83 C:78 13.00 -14.23 1 22 1 2 23 1 3 26 2 4 18 1 5 27 1 6 31 1 7 8 2 7 26 1 8 28 1 9 12 1 9 27 2 10 13 2 10 27 1 11 14 2 11 28 1 12 29 2 13 29 1 14 32 1 15 28 2 15 35 1 16 30 1 16 33 2 17 30 2 17 34 1 18 36 1 19 20 1 19 21 1 20 29 1 21 26 1 22 33 1 23 34 1 24 35 1 24 36 1 25 32 1 25 37 1 30 37 1 31 33 1 31 34 2 32 35 2 36 37 1', 'C28H29NO8', 507.302, 'D', 'hca08_1023_2', 4147, '', '', '1', 1, NULL, NULL),
(16553, 'Thorelinin', '(=( 3-Hydroxy-4,5-dimethoxyphenyl 6-O-{(2E,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-1-oxopenta-2,4-dien-1-yl}-a-l-glucopyranoside', 'Terpenoids', 'Sesquiterpenoids', 'Cyclofarnesanes', '[CH3:205001]O[c:205]4[cH:206][c:201](O[C@@H:101]3O[C@H:105]([CH2:106]O[C:11](=O)[CH:10]=[C:9]([CH3:15])[CH:8]=[CH:7][C@:5]1(O)[C@@:4]2([CH3:13])[CH2:12]O[C@@:6]1([CH3:14])[CH2:1][C@@H:2](O)[CH2:3]2)[C@@H:104](O)[C@H:103](O)[C@H:102]3O)[cH:202][c:203](O)[c:204]4O[CH3:204001]', 'COc4cc(O[C@@H]3O[C@H](COC(=O)C=C(C)C=C[C@]1(O)[C@@]2(C)CO[C@@]1(C)C[C@@H](O)C2)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c4OC', '[CH3:57]O[c:155]4[cH:96][c:156](O[C@@H:103]3O[C@H:76]([CH2:65]O[C:168](=O)[CH:119]=[C:153]([CH3:22])[CH:132]=[CH:136][C@:84]1(O)[C@@:50]2([CH3:17])[CH2:78]O[C@@:88]1([CH3:20])[CH2:47][C@@H:67](O)[CH2:45]2)[C@@H:72](O)[C@H:78](O)[C@H:75]3O)[cH:99][c:152](O)[c:134]4O[CH3:62]', '42 45 C:205001 25.65 -16.73 C:204001 26.85 -13.24 C:15 14.99 -10.31 C:13 10.06 -10.31 C:14 12.54 -6.09 O 18.62 -8.19 O 23.30 -11.15 O 7.60 -6.09 O 16.09 -15.15 O 16.09 -12.40 O 18.42 -16.58 O 12.54 -7.51 C:8 13.75 -8.19 C:7 12.54 -8.90 C:10 16.22 -8.19 C:202 22.07 -13.15 C:206 23.26 -15.24 C:106 18.53 -11.03 C:12 9.40 -7.31 C:3 8.86 -8.19 C:1 10.06 -6.09 O 25.65 -15.35 O 25.65 -12.52 O 17.41 -10.31 O 10.60 -7.99 O 20.86 -15.24 O 19.66 -13.15 C:9 14.99 -8.90 C:11 17.41 -8.90 C:203 23.30 -12.52 C:201 22.07 -14.52 C:205 24.45 -14.61 C:204 24.45 -13.24 C:2 8.86 -6.82 C:103 17.28 -14.46 C:104 17.28 -13.09 C:102 18.42 -15.15 C:105 18.53 -12.40 C:101 19.66 -14.52 C:4 10.06 -8.90 C:6 11.30 -6.82 C:5 11.30 -8.19 1 22 1 2 23 1 3 28 1 40 4 -1 41 5 -2 6 29 2 7 30 1 34 8 -2 35 9 -1 36 10 -2 37 11 -2 42 12 -1 13 14 2 13 28 1 42 14 -2 15 28 2 15 29 1 16 30 1 16 31 2 17 31 1 17 32 2 18 24 1 38 18 -1 19 25 1 19 40 1 20 34 1 20 40 1 21 34 1 21 41 1 22 32 1 23 33 1 24 29 1 25 41 1 26 31 1 39 26 -1 27 38 1 27 39 1 30 33 2 32 33 1 35 36 1 35 37 1 36 38 1 37 39 1 40 42 1 41 42 1', '42 45 C 25.65 -16.73 C 26.85 -13.24 C 14.99 -10.31 C 10.06 -10.31 C 12.54 -6.09 O 18.62 -8.19 O 23.30 -11.15 O 7.60 -6.09 O 16.09 -15.15 O 16.09 -12.40 O 18.42 -16.58 O 12.54 -7.51 C 13.75 -8.19 C 12.54 -8.90 C 16.22 -8.19 C 22.07 -13.15 C 23.26 -15.24 C 18.53 -11.03 C 9.40 -7.31 C 8.86 -8.19 C 10.06 -6.09 O 25.65 -15.35 O 25.65 -12.52 O 17.41 -10.31 O 10.60 -7.99 O 20.86 -15.24 O 19.66 -13.15 C 14.99 -8.90 C 17.41 -8.90 C 23.30 -12.52 C 22.07 -14.52 C 24.45 -14.61 C 24.45 -13.24 C 8.86 -6.82 C 17.28 -14.46 C 17.28 -13.09 C 18.42 -15.15 C 18.53 -12.40 C 19.66 -14.52 C 10.06 -8.90 C 11.30 -6.82 C 11.30 -8.19 1 22 1 2 23 1 3 28 1 40 4 -1 41 5 -2 6 29 2 7 30 1 34 8 -2 35 9 -1 36 10 -2 37 11 -2 42 12 -1 13 14 2 13 28 1 42 14 -2 15 28 2 15 29 1 16 30 1 16 31 2 17 31 1 17 32 2 18 24 1 38 18 -1 19 25 1 19 40 1 20 34 1 20 40 1 21 34 1 21 41 1 22 32 1 23 33 1 24 29 1 25 41 1 26 31 1 39 26 -1 27 38 1 27 39 1 30 33 2 32 33 1 35 36 1 35 37 1 36 38 1 37 39 1 40 42 1 41 42 1', '42 45 C:57 25.65 -16.73 C:62 26.85 -13.24 C:22 14.99 -10.31 C:17 10.06 -10.31 C:20 12.54 -6.09 O 18.62 -8.19 O 23.30 -11.15 O 7.60 -6.09 O 16.09 -15.15 O 16.09 -12.40 O 18.42 -16.58 O 12.54 -7.51 C:132 13.75 -8.19 C:136 12.54 -8.90 C:119 16.22 -8.19 C:99 22.07 -13.15 C:96 23.26 -15.24 C:65 18.53 -11.03 C:78 9.40 -7.31 C:45 8.86 -8.19 C:47 10.06 -6.09 O 25.65 -15.35 O 25.65 -12.52 O 17.41 -10.31 O 10.60 -7.99 O 20.86 -15.24 O 19.66 -13.15 C:153 14.99 -8.90 C:168 17.41 -8.90 C:152 23.30 -12.52 C:156 22.07 -14.52 C:155 24.45 -14.61 C:134 24.45 -13.24 C:67 8.86 -6.82 C:78 17.28 -14.46 C:72 17.28 -13.09 C:75 18.42 -15.15 C:76 18.53 -12.40 C:103 19.66 -14.52 C:50 10.06 -8.90 C:88 11.30 -6.82 C:84 11.30 -8.19 1 22 1 2 23 1 3 28 1 40 4 -1 41 5 -2 6 29 2 7 30 1 34 8 -2 35 9 -1 36 10 -2 37 11 -2 42 12 -1 13 14 2 13 28 1 42 14 -2 15 28 2 15 29 1 16 30 1 16 31 2 17 31 1 17 32 2 18 24 1 38 18 -1 19 25 1 19 40 1 20 34 1 20 40 1 21 34 1 21 41 1 22 32 1 23 33 1 24 29 1 25 41 1 26 31 1 39 26 -1 27 38 1 27 39 1 30 33 2 32 33 1 35 36 1 35 37 1 36 38 1 37 39 1 40 42 1 41 42 1', 'C29H40O13', 596.302, 'M', 'hca08_1023_4', 4147, '', '2', '1', 1, NULL, NULL),
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(16565, 'Tectoionol A', '(3R,5R,6S,9R)-6,9-epoxiionane-3,5-diol', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:10][C@@H:9]1[CH2:8][CH2:7][C@:6]2(O1)[C@@:1]([CH3:12])([CH3:11])[CH2:2][C@@H:3](O)[CH2:4][C@@:5]2([CH3:13])O', 'C[C@@H]1CC[C@]2(O1)[C@@](C)(C)C[C@@H](O)C[C@@]2(C)O', '[CH3:21][C@@H:77]1[CH2:36][CH2:28][C@:90]2(O1)[C@@:41]([CH3:28])([CH3:25])[CH2:48][C@@H:64](O)[CH2:47][C@@:78]2([CH3:28])O', '16 17 C:10 20.85 -10.73 C:12 16.74 -9.15 C:11 15.33 -9.15 C:13 18.64 -12.46 O 13.60 -13.16 O 17.94 -13.67 C:8 18.75 -9.37 C:7 17.39 -9.67 C:2 14.82 -11.06 C:4 16.04 -13.16 O 18.52 -11.63 C:9 19.45 -10.59 C:3 14.82 -12.46 C:1 16.04 -10.36 C:5 17.25 -12.46 C:6 17.25 -11.06 12 1 -1 14 2 -1 14 3 -2 15 4 -1 13 5 -2 15 6 -2 7 8 1 7 12 1 8 16 1 9 13 1 9 14 1 10 13 1 10 15 1 11 12 1 16 11 -2 14 16 1 15 16 1', '16 17 C 20.85 -10.73 C 16.74 -9.15 C 15.33 -9.15 C 18.64 -12.46 O 13.60 -13.16 O 17.94 -13.67 C 18.75 -9.37 C 17.39 -9.67 C 14.82 -11.06 C 16.04 -13.16 O 18.52 -11.63 C 19.45 -10.59 C 14.82 -12.46 C 16.04 -10.36 C 17.25 -12.46 C 17.25 -11.06 12 1 -1 14 2 -1 14 3 -2 15 4 -1 13 5 -2 15 6 -2 7 8 1 7 12 1 8 16 1 9 13 1 9 14 1 10 13 1 10 15 1 11 12 1 16 11 -2 14 16 1 15 16 1', '16 17 C:21 20.85 -10.73 C:28 16.74 -9.15 C:25 15.33 -9.15 C:28 18.64 -12.46 O 13.60 -13.16 O 17.94 -13.67 C:36 18.75 -9.37 C:28 17.39 -9.67 C:48 14.82 -11.06 C:47 16.04 -13.16 O 18.52 -11.63 C:77 19.45 -10.59 C:64 14.82 -12.46 C:41 16.04 -10.36 C:78 17.25 -12.46 C:90 17.25 -11.06 12 1 -1 14 2 -1 14 3 -2 15 4 -1 13 5 -2 15 6 -2 7 8 1 7 12 1 8 16 1 9 13 1 9 14 1 10 13 1 10 15 1 11 12 1 16 11 -2 14 16 1 15 16 1', 'C13H24O3', 228.137, 'M', 'ph08_2708_7', 4150, '', '', '1', 1, NULL, NULL),
(16566, 'Tectoionol B', '[(2-hydroxy-7,8-dihydro-b-ionol', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:13][C:5]1=[C:6]([CH2:7][CH2:8][C@H:9]([CH3:10])O)[C@@:1]([CH3:11])([CH3:12])[C@H:2](O)[CH2:3][CH2:4]1', 'CC1=C(CC[C@H](C)O)[C@@](C)(C)[C@H](O)CC1', '[CH3:20][C:126]1=[C:135]([CH2:25][CH2:40][C@H:69]([CH3:23])O)[C@@:40]([CH3:22])([CH3:26])[C@H:76](O)[CH2:27][CH2:30]1', '15 15 C:13 17.83 -13.55 C:10 21.47 -11.45 C:11 14.70 -9.54 C:12 16.10 -9.54 O 20.26 -9.35 O 12.98 -10.75 C:4 15.40 -13.55 C:7 17.83 -10.75 C:8 19.04 -11.45 C:3 14.19 -12.85 C:5 16.61 -12.85 C:6 16.61 -11.45 C:9 20.26 -10.75 C:2 14.19 -11.45 C:1 15.40 -10.75 1 11 1 2 13 1 15 3 -1 15 4 -2 13 5 -1 14 6 -1 7 10 1 7 11 1 8 9 1 8 12 1 9 13 1 10 14 1 11 12 2 12 15 1 14 15 1', '15 15 C 17.83 -13.55 C 21.47 -11.45 C 14.70 -9.54 C 16.10 -9.54 O 20.26 -9.35 O 12.98 -10.75 C 15.40 -13.55 C 17.83 -10.75 C 19.04 -11.45 C 14.19 -12.85 C 16.61 -12.85 C 16.61 -11.45 C 20.26 -10.75 C 14.19 -11.45 C 15.40 -10.75 1 11 1 2 13 1 15 3 -1 15 4 -2 13 5 -1 14 6 -1 7 10 1 7 11 1 8 9 1 8 12 1 9 13 1 10 14 1 11 12 2 12 15 1 14 15 1', '15 15 C:20 17.83 -13.55 C:23 21.47 -11.45 C:22 14.70 -9.54 C:26 16.10 -9.54 O 20.26 -9.35 O 12.98 -10.75 C:30 15.40 -13.55 C:25 17.83 -10.75 C:40 19.04 -11.45 C:27 14.19 -12.85 C:126 16.61 -12.85 C:135 16.61 -11.45 C:69 20.26 -10.75 C:76 14.19 -11.45 C:40 15.40 -10.75 1 11 1 2 13 1 15 3 -1 15 4 -2 13 5 -1 14 6 -1 7 10 1 7 11 1 8 9 1 8 12 1 9 13 1 10 14 1 11 12 2 12 15 1 14 15 1', 'C13H24O2', 212.138, 'M', 'ph08_2708_8', 4150, '', '', '1', 1, NULL, NULL),
(16567, '(14R)-β-Oplopenol', '', 'Terpenoids', 'Sesquiterpenoids', 'Oplopanes', '[H][C@:1]12[CH2:2][CH2:3][C@@:5]([H])([C@@H:4]([CH3:15])O)[C@:6]1([H])[C@@H:7]([CH:11]([CH3:13])[CH3:12])[CH2:8][CH2:9][C:10]2=[CH2:14]', '[H][C@]12CC[C@@]([H])([C@@H](C)O)[C@]1([H])[C@@H](C(C)C)CCC2=C', '[H][C@:52]12[CH2:28][CH2:23][C@@:49]([H])([C@@H:69]([CH3:23])O)[C@:50]1([H])[C@@H:50]([CH:29]([CH3:16])[CH3:22])[CH2:27][CH2:35][C:152]2=[CH2:103]', '19 20 H 16.70 -9.28 H 17.56 -13.19 H 16.70 -12.84 C:14 15.41 -8.16 C:13 16.64 -14.70 C:12 14.20 -14.70 C:15 20.42 -13.19 O 18.64 -14.70 C:9 14.09 -10.33 C:8 14.09 -11.82 C:2 18.12 -9.87 C:3 19.02 -11.07 C:10 15.41 -9.58 C:11 15.41 -14.00 C:4 19.02 -13.38 C:7 15.41 -12.57 C:1 16.70 -10.33 C:5 18.12 -12.28 C:6 16.70 -11.82 17 1 -2 18 2 -2 19 3 -1 4 13 2 5 14 1 6 14 1 7 15 1 15 8 -1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 17 1 16 14 -1 15 18 1 16 19 1 17 19 1 18 19 1', '19 20 H 16.70 -9.28 H 17.56 -13.19 H 16.70 -12.84 C 15.41 -8.16 C 16.64 -14.70 C 14.20 -14.70 C 20.42 -13.19 O 18.64 -14.70 C 14.09 -10.33 C 14.09 -11.82 C 18.12 -9.87 C 19.02 -11.07 C 15.41 -9.58 C 15.41 -14.00 C 19.02 -13.38 C 15.41 -12.57 C 16.70 -10.33 C 18.12 -12.28 C 16.70 -11.82 17 1 -2 18 2 -2 19 3 -1 4 13 2 5 14 1 6 14 1 7 15 1 15 8 -1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 17 1 16 14 -1 15 18 1 16 19 1 17 19 1 18 19 1', '19 20 H 16.70 -9.28 H 17.56 -13.19 H 16.70 -12.84 C:103 15.41 -8.16 C:16 16.64 -14.70 C:22 14.20 -14.70 C:23 20.42 -13.19 O 18.64 -14.70 C:35 14.09 -10.33 C:27 14.09 -11.82 C:28 18.12 -9.87 C:23 19.02 -11.07 C:152 15.41 -9.58 C:29 15.41 -14.00 C:69 19.02 -13.38 C:50 15.41 -12.57 C:52 16.70 -10.33 C:49 18.12 -12.28 C:50 16.70 -11.82 17 1 -2 18 2 -2 19 3 -1 4 13 2 5 14 1 6 14 1 7 15 1 15 8 -1 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 17 1 16 14 -1 15 18 1 16 19 1 17 19 1 18 19 1', 'C15H26O', 222.184, 'C', 'mo08_1004_1', 4151, '', '9', '1', 1, NULL, NULL),
(16568, '(14S)-β-Oplopenol', '', 'Terpenoids', 'Sesquiterpenoids', 'Oplopanes', '[H][C@:1]12[CH2:2][CH2:3][C@@:5]([H])([C@H:4]([CH3:15])O)[C@:6]1([H])[C@@H:7]([CH:11]([CH3:12])[CH3:13])[CH2:8][CH2:9][C:10]2=[CH2:14]', '[H][C@]12CC[C@@]([H])([C@H](C)O)[C@]1([H])[C@@H](C(C)C)CCC2=C', '[H][C@:53]12[CH2:28][CH2:23][C@@:49]([H])([C@H:70]([CH3:17])O)[C@:52]1([H])[C@@H:50]([CH:29]([CH3:22])[CH3:16])[CH2:27][CH2:35][C:152]2=[CH2:103]', '19 20 H 16.70 -9.28 H 17.56 -13.19 H 16.70 -12.84 C:14 15.41 -8.16 C:12 14.20 -14.70 C:13 16.64 -14.70 C:15 20.42 -13.19 O 18.64 -14.70 C:9 14.09 -10.33 C:8 14.09 -11.82 C:2 18.12 -9.87 C:3 19.02 -11.07 C:10 15.41 -9.58 C:11 15.41 -14.00 C:4 19.02 -13.38 C:7 15.41 -12.57 C:1 16.70 -10.33 C:5 18.12 -12.28 C:6 16.70 -11.82 17 1 -2 18 2 -2 19 3 -1 4 13 2 5 14 1 6 14 1 7 15 1 15 8 -2 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 17 1 16 14 -1 15 18 1 16 19 1 17 19 1 18 19 1', '19 20 H 16.70 -9.28 H 17.56 -13.19 H 16.70 -12.84 C 15.41 -8.16 C 14.20 -14.70 C 16.64 -14.70 C 20.42 -13.19 O 18.64 -14.70 C 14.09 -10.33 C 14.09 -11.82 C 18.12 -9.87 C 19.02 -11.07 C 15.41 -9.58 C 15.41 -14.00 C 19.02 -13.38 C 15.41 -12.57 C 16.70 -10.33 C 18.12 -12.28 C 16.70 -11.82 17 1 -2 18 2 -2 19 3 -1 4 13 2 5 14 1 6 14 1 7 15 1 15 8 -2 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 17 1 16 14 -1 15 18 1 16 19 1 17 19 1 18 19 1', '19 20 H 16.70 -9.28 H 17.56 -13.19 H 16.70 -12.84 C:103 15.41 -8.16 C:22 14.20 -14.70 C:16 16.64 -14.70 C:17 20.42 -13.19 O 18.64 -14.70 C:35 14.09 -10.33 C:27 14.09 -11.82 C:28 18.12 -9.87 C:23 19.02 -11.07 C:152 15.41 -9.58 C:29 15.41 -14.00 C:70 19.02 -13.38 C:50 15.41 -12.57 C:53 16.70 -10.33 C:49 18.12 -12.28 C:52 16.70 -11.82 17 1 -2 18 2 -2 19 3 -1 4 13 2 5 14 1 6 14 1 7 15 1 15 8 -2 9 10 1 9 13 1 10 16 1 11 12 1 11 17 1 12 18 1 13 17 1 16 14 -1 15 18 1 16 19 1 17 19 1 18 19 1', 'C15H26O', 222.184, 'C', 'mo08_1004_2', 4151, '', '9', '1', 1, NULL, NULL),
(16569, 'β-Oplopenone', '', 'Terpenoids', 'Sesquiterpenoids', 'Oplopanes', '[H][C@:1]12[CH2:2][CH2:3][C@@H:5]([C:4]([CH3:15])=O)[C@:6]1([H])[C@@H:7]([CH:11]([CH3:12])[CH3:13])[CH2:8][CH2:9][C:10]2=[CH2:14]', '[H][C@]12CC[C@@H](C(C)=O)[C@]1([H])[C@@H](C(C)C)CCC2=C', '[H][C@:52]12[CH2:27][CH2:28][C@@H:56]([C:212]([CH3:29])=O)[C@:52]1([H])[C@@H:49]([CH:30]([CH3:22])[CH3:16])[CH2:27][CH2:35][C:151]2=[CH2:104]', '18 19 H 16.72 -9.28 H 16.72 -12.79 C:14 15.44 -8.17 C:15 20.39 -13.14 C:12 14.25 -14.63 C:13 16.66 -14.63 O 18.63 -14.63 C:9 14.14 -10.31 C:8 14.14 -11.79 C:3 19.01 -11.04 C:2 18.12 -9.86 C:4 19.01 -13.33 C:10 15.44 -9.57 C:11 15.44 -13.94 C:5 18.12 -12.24 C:7 15.44 -12.53 C:1 16.72 -10.31 C:6 16.72 -11.79 17 1 -2 18 2 -1 3 13 2 4 12 1 5 14 1 6 14 1 7 12 2 8 9 1 8 13 1 9 16 1 10 11 1 10 15 1 11 17 1 15 12 -1 13 17 1 16 14 -1 15 18 1 16 18 1 17 18 1', '18 19 H 16.72 -9.28 H 16.72 -12.79 C 15.44 -8.17 C 20.39 -13.14 C 14.25 -14.63 C 16.66 -14.63 O 18.63 -14.63 C 14.14 -10.31 C 14.14 -11.79 C 19.01 -11.04 C 18.12 -9.86 C 19.01 -13.33 C 15.44 -9.57 C 15.44 -13.94 C 18.12 -12.24 C 15.44 -12.53 C 16.72 -10.31 C 16.72 -11.79 17 1 -2 18 2 -1 3 13 2 4 12 1 5 14 1 6 14 1 7 12 2 8 9 1 8 13 1 9 16 1 10 11 1 10 15 1 11 17 1 15 12 -1 13 17 1 16 14 -1 15 18 1 16 18 1 17 18 1', '18 19 H 16.72 -9.28 H 16.72 -12.79 C:104 15.44 -8.17 C:29 20.39 -13.14 C:22 14.25 -14.63 C:16 16.66 -14.63 O 18.63 -14.63 C:35 14.14 -10.31 C:27 14.14 -11.79 C:28 19.01 -11.04 C:27 18.12 -9.86 C:212 19.01 -13.33 C:151 15.44 -9.57 C:30 15.44 -13.94 C:56 18.12 -12.24 C:49 15.44 -12.53 C:52 16.72 -10.31 C:52 16.72 -11.79 17 1 -2 18 2 -1 3 13 2 4 12 1 5 14 1 6 14 1 7 12 2 8 9 1 8 13 1 9 16 1 10 11 1 10 15 1 11 17 1 15 12 -1 13 17 1 16 14 -1 15 18 1 16 18 1 17 18 1', 'C15H24O', 220.176, 'C', 'mo08_1004_3', 4151, '', '9', '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
(16570, 'Dendronobilin K', '', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@:6]12[CH2:11][CH2:12][C@@:13]3([CH2:14]O)[C:15](=O)[C@H:5]1[C@H:4]([C:8]([CH3:9])([CH3:10])O)[CH2:3][C@@H:2](O)[C@:1]23[CH3:7]', '[H][C@]12CC[C@@]3(CO)C(=O)[C@H]1[C@H](C(C)(C)O)C[C@@H](O)[C@]23C', '[H][C@:45]12[CH2:25][CH2:29][C@@:64]3([CH2:58]O)[C:223](=O)[C@H:56]1[C@H:47]([C:73]([CH3:30])([CH3:29])O)[CH2:31][C@@H:73](O)[C@:55]23[CH3:15]', '20 22 H 18.02 -12.59 C:9 13.48 -11.71 C:10 14.58 -13.72 C:7 18.02 -9.06 O 17.91 -14.53 O 20.96 -8.45 O 16.87 -8.35 O 13.48 -13.07 C:14 19.69 -8.72 C:11 19.28 -12.14 C:12 20.04 -11.05 C:3 15.71 -10.39 C:15 17.91 -13.13 C:2 16.87 -9.74 C:4 15.71 -11.71 C:5 16.87 -12.41 C:8 14.58 -12.41 C:6 18.02 -11.71 C:1 18.02 -10.39 C:13 19.28 -9.98 18 1 -2 2 17 1 3 17 1 19 4 -2 5 13 2 6 9 1 14 7 -1 8 17 1 20 9 -2 10 11 1 10 18 1 11 20 1 12 14 1 12 15 1 16 13 -1 13 20 1 14 19 1 15 16 1 15 17 -2 16 18 1 18 19 1 19 20 1', '20 22 H 18.02 -12.59 C 13.48 -11.71 C 14.58 -13.72 C 18.02 -9.06 O 17.91 -14.53 O 20.96 -8.45 O 16.87 -8.35 O 13.48 -13.07 C 19.69 -8.72 C 19.28 -12.14 C 20.04 -11.05 C 15.71 -10.39 C 17.91 -13.13 C 16.87 -9.74 C 15.71 -11.71 C 16.87 -12.41 C 14.58 -12.41 C 18.02 -11.71 C 18.02 -10.39 C 19.28 -9.98 18 1 -2 2 17 1 3 17 1 19 4 -2 5 13 2 6 9 1 14 7 -1 8 17 1 20 9 -2 10 11 1 10 18 1 11 20 1 12 14 1 12 15 1 16 13 -1 13 20 1 14 19 1 15 16 1 15 17 -2 16 18 1 18 19 1 19 20 1', '20 22 H 18.02 -12.59 C:30 13.48 -11.71 C:29 14.58 -13.72 C:15 18.02 -9.06 O 17.91 -14.53 O 20.96 -8.45 O 16.87 -8.35 O 13.48 -13.07 C:58 19.69 -8.72 C:25 19.28 -12.14 C:29 20.04 -11.05 C:31 15.71 -10.39 C:223 17.91 -13.13 C:73 16.87 -9.74 C:47 15.71 -11.71 C:56 16.87 -12.41 C:73 14.58 -12.41 C:45 18.02 -11.71 C:55 18.02 -10.39 C:64 19.28 -9.98 18 1 -2 2 17 1 3 17 1 19 4 -2 5 13 2 6 9 1 14 7 -1 8 17 1 20 9 -2 10 11 1 10 18 1 11 20 1 12 14 1 12 15 1 16 13 -1 13 20 1 14 19 1 15 16 1 15 17 -2 16 18 1 18 19 1 19 20 1', 'C15H24O4', 268.166, 'M', 'cpb08_854_1', 4152, '', '', '1', 1, NULL, NULL),
(16571, 'Dendronobilin L', '(2β ,3β ,4β ,5β )-2,4,11,12-Tetrahydroxypicrotoxan-3(15)-olactone', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@@:6]12[CH2:11][CH2:12][C@@H:13]([CH2:14]O)[C@:1]1([CH3:7])[C@H:2](O)[C@@H:3]3O[C:15](=O)[C@H:5]2[C@@:4]3(O)[C:8]([CH3:9])([CH3:10])O', '[H][C@@]12CC[C@@H](CO)[C@]1(C)[C@H](O)[C@@H]3OC(=O)[C@H]2[C@@]3(O)C(C)(C)O', '[H][C@@:48]12[CH2:26][CH2:28][C@@H:47]([CH2:64]O)[C@:50]1([CH3:22])[C@H:75](O)[C@@H:90]3O[C:181](=O)[C@H:56]2[C@@:83]3(O)[C:74]([CH3:27])([CH3:27])O', '22 24 H 18.30 -12.80 C:9 13.05 -11.90 C:10 14.33 -13.98 C:7 18.30 -9.12 O 15.82 -14.40 O 21.43 -8.47 O 17.11 -8.42 O 13.05 -13.16 O 17.19 -11.34 C:14 20.06 -8.76 C:12 20.43 -11.21 C:11 19.63 -12.33 O 14.93 -11.45 C:15 15.82 -13.03 C:13 19.63 -10.08 C:2 17.11 -9.82 C:3 15.91 -10.51 C:5 17.11 -12.60 C:8 14.33 -12.60 C:6 18.30 -11.90 C:1 18.30 -10.51 C:4 15.91 -11.90 20 1 -2 2 19 1 3 19 1 21 4 -2 5 14 2 6 10 1 16 7 -1 8 19 1 22 9 -1 15 10 -2 11 12 1 11 15 1 12 20 1 13 14 1 17 13 -1 18 14 -1 15 21 1 16 17 1 16 21 1 17 22 1 18 20 1 18 22 1 22 19 -2 20 21 1', '22 24 H 18.30 -12.80 C 13.05 -11.90 C 14.33 -13.98 C 18.30 -9.12 O 15.82 -14.40 O 21.43 -8.47 O 17.11 -8.42 O 13.05 -13.16 O 17.19 -11.34 C 20.06 -8.76 C 20.43 -11.21 C 19.63 -12.33 O 14.93 -11.45 C 15.82 -13.03 C 19.63 -10.08 C 17.11 -9.82 C 15.91 -10.51 C 17.11 -12.60 C 14.33 -12.60 C 18.30 -11.90 C 18.30 -10.51 C 15.91 -11.90 20 1 -2 2 19 1 3 19 1 21 4 -2 5 14 2 6 10 1 16 7 -1 8 19 1 22 9 -1 15 10 -2 11 12 1 11 15 1 12 20 1 13 14 1 17 13 -1 18 14 -1 15 21 1 16 17 1 16 21 1 17 22 1 18 20 1 18 22 1 22 19 -2 20 21 1', '22 24 H 18.30 -12.80 C:27 13.05 -11.90 C:27 14.33 -13.98 C:22 18.30 -9.12 O 15.82 -14.40 O 21.43 -8.47 O 17.11 -8.42 O 13.05 -13.16 O 17.19 -11.34 C:64 20.06 -8.76 C:28 20.43 -11.21 C:26 19.63 -12.33 O 14.93 -11.45 C:181 15.82 -13.03 C:47 19.63 -10.08 C:75 17.11 -9.82 C:90 15.91 -10.51 C:56 17.11 -12.60 C:74 14.33 -12.60 C:48 18.30 -11.90 C:50 18.30 -10.51 C:83 15.91 -11.90 20 1 -2 2 19 1 3 19 1 21 4 -2 5 14 2 6 10 1 16 7 -1 8 19 1 22 9 -1 15 10 -2 11 12 1 11 15 1 12 20 1 13 14 1 17 13 -1 18 14 -1 15 21 1 16 17 1 16 21 1 17 22 1 18 20 1 18 22 1 22 19 -2 20 21 1', 'C15H24O6', 300.165, 'M', 'cpb08_854_2', 4152, '', '', '1', 1, NULL, NULL),
(16572, 'Dendronobilin M', '(2β ,3β ,5β)-2,11,12,13-Tetrahydroxypicrotoxan-3(15)-olactone', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@@:6]12[CH2:11][CH2:12][C@@H:13]([CH2:14]O)[C@:1]1([CH3:7])[C@H:2](O)[C@@H:3]3O[C:15](=O)[C@H:5]2[C@@H:4]3[C:8]([CH3:10])(O)[CH2:9]O', '[H][C@@]12CC[C@@H](CO)[C@]1(C)[C@H](O)[C@@H]3OC(=O)[C@H]2[C@@H]3C(C)(O)CO', '[H][C@@:47]12[CH2:26][CH2:28][C@@H:47]([CH2:64]O)[C@:51]1([CH3:22])[C@H:73](O)[C@@H:86]3O[C:182](=O)[C@H:47]2[C@@H:50]3[C:73]([CH3:25])(O)[CH2:70]O', '22 24 H 18.31 -12.79 C:10 14.32 -13.98 C:7 18.31 -9.11 O 15.81 -14.40 O 21.41 -8.47 O 13.04 -10.49 O 17.11 -8.42 O 13.04 -13.16 C:14 20.05 -8.76 C:9 13.04 -11.89 C:12 20.42 -11.20 C:11 19.62 -12.32 O 14.92 -11.44 C:15 15.81 -13.03 C:13 19.62 -10.07 C:2 17.11 -9.81 C:3 15.90 -10.49 C:5 17.11 -12.59 C:4 15.90 -11.89 C:8 14.32 -12.59 C:6 18.31 -11.89 C:1 18.31 -10.49 21 1 -2 2 20 1 22 3 -2 4 14 2 5 9 1 6 10 1 16 7 -1 8 20 1 15 9 -2 10 20 1 11 12 1 11 15 1 12 21 1 13 14 1 17 13 -1 18 14 -1 15 22 1 16 17 1 16 22 1 17 19 1 18 19 1 18 21 1 19 20 -2 21 22 1', '22 24 H 18.31 -12.79 C 14.32 -13.98 C 18.31 -9.11 O 15.81 -14.40 O 21.41 -8.47 O 13.04 -10.49 O 17.11 -8.42 O 13.04 -13.16 C 20.05 -8.76 C 13.04 -11.89 C 20.42 -11.20 C 19.62 -12.32 O 14.92 -11.44 C 15.81 -13.03 C 19.62 -10.07 C 17.11 -9.81 C 15.90 -10.49 C 17.11 -12.59 C 15.90 -11.89 C 14.32 -12.59 C 18.31 -11.89 C 18.31 -10.49 21 1 -2 2 20 1 22 3 -2 4 14 2 5 9 1 6 10 1 16 7 -1 8 20 1 15 9 -2 10 20 1 11 12 1 11 15 1 12 21 1 13 14 1 17 13 -1 18 14 -1 15 22 1 16 17 1 16 22 1 17 19 1 18 19 1 18 21 1 19 20 -2 21 22 1', '22 24 H 18.31 -12.79 C:25 14.32 -13.98 C:22 18.31 -9.11 O 15.81 -14.40 O 21.41 -8.47 O 13.04 -10.49 O 17.11 -8.42 O 13.04 -13.16 C:64 20.05 -8.76 C:70 13.04 -11.89 C:28 20.42 -11.20 C:26 19.62 -12.32 O 14.92 -11.44 C:182 15.81 -13.03 C:47 19.62 -10.07 C:73 17.11 -9.81 C:86 15.90 -10.49 C:47 17.11 -12.59 C:50 15.90 -11.89 C:73 14.32 -12.59 C:47 18.31 -11.89 C:51 18.31 -10.49 21 1 -2 2 20 1 22 3 -2 4 14 2 5 9 1 6 10 1 16 7 -1 8 20 1 15 9 -2 10 20 1 11 12 1 11 15 1 12 21 1 13 14 1 17 13 -1 18 14 -1 15 22 1 16 17 1 16 22 1 17 19 1 18 19 1 18 21 1 19 20 -2 21 22 1', 'C15H24O6', 300.165, 'M', 'cpb08_854_3', 4152, '', '', '1', 1, NULL, NULL),
(16573, 'Dendronobilin N', '(5β ,8β)-Cyclocopacamphane-5,8,12,15-tetrol', 'Terpenoids', 'Sesquiterpenoids', 'Cyclocamphanes', '[H][C@:1]12[C@H:10]([CH:11]([CH3:13])[CH2:12]O)[CH2:9][C@@H:8](O)[C@@:7]4([CH3:14])[C@@:6]1([H])[C@@H:5](O)[CH:4]3[CH:2]2[C:3]34[CH2:15]O', '[H][C@]12[C@H](C(C)CO)C[C@@H](O)[C@@]4(C)[C@@]1([H])[C@@H](O)C3C2C34CO', '[H][C@:43]12[C@H:38]([CH:40]([CH3:15])[CH2:66]O)[CH2:33][C@@H:75](O)[C@@:51]4([CH3:16])[C@@:51]1([H])[C@@H:78](O)[CH:25]3[CH:21]2[C:31]34[CH2:61]O', '21 24 H 16.41 -12.27 H 19.00 -11.02 C:13 13.66 -11.44 C:14 19.43 -9.65 O 13.71 -14.21 O 18.71 -14.68 O 17.14 -8.19 O 20.84 -12.46 C:12 14.88 -13.53 C:15 17.49 -13.98 C:9 16.09 -10.21 C:11 14.88 -12.13 C:8 17.14 -9.60 C:5 19.43 -12.41 C:10 16.09 -11.44 C:4 18.65 -13.33 C:2 16.25 -13.33 C:1 17.14 -12.02 C:6 18.18 -11.44 C:7 18.18 -10.21 C:3 17.49 -12.58 18 1 -2 19 2 -2 3 12 1 20 4 -2 5 9 1 6 10 1 13 7 -1 14 8 -1 9 12 1 10 21 1 11 13 1 11 15 1 15 12 -2 13 20 1 14 16 1 14 19 1 15 18 1 16 17 1 16 21 1 17 18 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 24 H 16.41 -12.27 H 19.00 -11.02 C 13.66 -11.44 C 19.43 -9.65 O 13.71 -14.21 O 18.71 -14.68 O 17.14 -8.19 O 20.84 -12.46 C 14.88 -13.53 C 17.49 -13.98 C 16.09 -10.21 C 14.88 -12.13 C 17.14 -9.60 C 19.43 -12.41 C 16.09 -11.44 C 18.65 -13.33 C 16.25 -13.33 C 17.14 -12.02 C 18.18 -11.44 C 18.18 -10.21 C 17.49 -12.58 18 1 -2 19 2 -2 3 12 1 20 4 -2 5 9 1 6 10 1 13 7 -1 14 8 -1 9 12 1 10 21 1 11 13 1 11 15 1 15 12 -2 13 20 1 14 16 1 14 19 1 15 18 1 16 17 1 16 21 1 17 18 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 24 H 16.41 -12.27 H 19.00 -11.02 C:15 13.66 -11.44 C:16 19.43 -9.65 O 13.71 -14.21 O 18.71 -14.68 O 17.14 -8.19 O 20.84 -12.46 C:66 14.88 -13.53 C:61 17.49 -13.98 C:33 16.09 -10.21 C:40 14.88 -12.13 C:75 17.14 -9.60 C:78 19.43 -12.41 C:38 16.09 -11.44 C:25 18.65 -13.33 C:21 16.25 -13.33 C:43 17.14 -12.02 C:51 18.18 -11.44 C:51 18.18 -10.21 C:31 17.49 -12.58 18 1 -2 19 2 -2 3 12 1 20 4 -2 5 9 1 6 10 1 13 7 -1 14 8 -1 9 12 1 10 21 1 11 13 1 11 15 1 15 12 -2 13 20 1 14 16 1 14 19 1 15 18 1 16 17 1 16 21 1 17 18 1 17 21 1 18 19 1 19 20 1 20 21 1', 'C15H24O4', 268.174, 'M', 'cpb08_854_4', 4152, '', '', '1', 1, NULL, NULL),
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(16584, 'Jaspic Acid', '', 'Terpenoids', 'Sesterterpenoids', 'Bicarbocyclics', '[H][C@@:5]23[CH2:6][CH:7]=[C:8]([CH3:22])[C@H:9]([CH2:11][c:12]1[cH:17][c:16]([C:18](=O)O)[cH:15][cH:14][c:13]1O)[C@@:10]2([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:23])[CH2:24][CH2:24001][CH:24002]=[C:24003]([CH3:24301])[CH3:24004]', '[H][C@@]23CC=C(C)[C@H](Cc1cc(C(=O)O)ccc1O)[C@@]2(C)CCC[C@]3(C)CCC=C(C)C', '[H][C@@:53]23[CH2:23][CH:123]=[C:135]([CH3:22])[C@H:54]([CH2:26][c:130]1[cH:132][c:122]([C:172](=O)O)[cH:129][cH:115][c:158]1O)[C@@:37]2([CH3:15])[CH2:40][CH2:19][CH2:37][C@:36]3([CH3:29])[CH2:33][CH2:23][CH:126]=[C:131]([CH3:26])[CH3:18]', '31 33 H 15.19 -12.31 C:24301 11.94 -17.84 C:24004 14.26 -17.13 C:22 18.88 -9.23 C:23 14.91 -13.12 C:25 15.19 -8.52 O 21.30 -9.23 O 22.51 -7.10 O 16.42 -4.97 C:24002 12.48 -15.49 C:7 17.66 -11.37 C:14 18.88 -4.97 C:15 20.07 -5.68 C:17 18.88 -7.80 C:24001 13.43 -14.46 C:2 12.73 -9.95 C:6 16.42 -12.07 C:24 13.01 -13.12 C:3 12.73 -11.37 C:1 13.96 -9.23 C:11 16.42 -7.80 C:24003 12.89 -16.82 C:18 21.30 -7.80 C:8 17.66 -9.95 C:13 17.66 -5.68 C:16 20.07 -7.10 C:12 17.66 -7.10 C:9 16.42 -9.23 C:4 13.96 -12.07 C:5 15.19 -11.37 C:10 15.19 -9.95 30 1 -2 2 22 1 3 22 1 4 24 1 29 5 -2 31 6 -1 7 23 2 8 23 1 9 25 1 10 15 1 10 22 2 11 17 1 11 24 2 12 13 2 12 25 1 13 26 1 14 26 2 14 27 1 15 18 1 16 19 1 16 20 1 17 30 1 29 18 -1 19 29 1 20 31 1 21 27 1 28 21 -1 23 26 1 24 28 1 25 27 2 28 31 1 29 30 1 30 31 1', '31 33 H 15.19 -12.31 C 11.94 -17.84 C 14.26 -17.13 C 18.88 -9.23 C 14.91 -13.12 C 15.19 -8.52 O 21.30 -9.23 O 22.51 -7.10 O 16.42 -4.97 C 12.48 -15.49 C 17.66 -11.37 C 18.88 -4.97 C 20.07 -5.68 C 18.88 -7.80 C 13.43 -14.46 C 12.73 -9.95 C 16.42 -12.07 C 13.01 -13.12 C 12.73 -11.37 C 13.96 -9.23 C 16.42 -7.80 C 12.89 -16.82 C 21.30 -7.80 C 17.66 -9.95 C 17.66 -5.68 C 20.07 -7.10 C 17.66 -7.10 C 16.42 -9.23 C 13.96 -12.07 C 15.19 -11.37 C 15.19 -9.95 30 1 -2 2 22 1 3 22 1 4 24 1 29 5 -2 31 6 -1 7 23 2 8 23 1 9 25 1 10 15 1 10 22 2 11 17 1 11 24 2 12 13 2 12 25 1 13 26 1 14 26 2 14 27 1 15 18 1 16 19 1 16 20 1 17 30 1 29 18 -1 19 29 1 20 31 1 21 27 1 28 21 -1 23 26 1 24 28 1 25 27 2 28 31 1 29 30 1 30 31 1', '31 33 H 15.19 -12.31 C:26 11.94 -17.84 C:18 14.26 -17.13 C:22 18.88 -9.23 C:29 14.91 -13.12 C:15 15.19 -8.52 O 21.30 -9.23 O 22.51 -7.10 O 16.42 -4.97 C:126 12.48 -15.49 C:123 17.66 -11.37 C:115 18.88 -4.97 C:129 20.07 -5.68 C:132 18.88 -7.80 C:23 13.43 -14.46 C:19 12.73 -9.95 C:23 16.42 -12.07 C:33 13.01 -13.12 C:37 12.73 -11.37 C:40 13.96 -9.23 C:26 16.42 -7.80 C:131 12.89 -16.82 C:172 21.30 -7.80 C:135 17.66 -9.95 C:158 17.66 -5.68 C:122 20.07 -7.10 C:130 17.66 -7.10 C:54 16.42 -9.23 C:36 13.96 -12.07 C:53 15.19 -11.37 C:37 15.19 -9.95 30 1 -2 2 22 1 3 22 1 4 24 1 29 5 -2 31 6 -1 7 23 2 8 23 1 9 25 1 10 15 1 10 22 2 11 17 1 11 24 2 12 13 2 12 25 1 13 26 1 14 26 2 14 27 1 15 18 1 16 19 1 16 20 1 17 30 1 29 18 -1 19 29 1 20 31 1 21 27 1 28 21 -1 23 26 1 24 28 1 25 27 2 28 31 1 29 30 1 30 31 1', 'C27H38O3', 410.295, 'C', 'joc97_5638_2', 4157, '', '', '1', 47, NULL, NULL),
(16585, '', '', 'Terpenoids', 'Sesterterpenoids', 'Monocarbocyclics', '[CH3:23][C:11](=[CH:10][CH2:9][CH2:8][C:7]([CH3:24])=[CH:6][CH2:5][c:4]1[cH:3][c:2](O)[cH:1][cH:25001][c:25]1O)[CH2:12][CH2:13][C:14]2=[C:15]([CH3:22])[CH2:16][CH2:17][CH2:18][C@@:19]2([CH3:21])[CH3:20]', 'CC(=CCCC(C)=CCc1cc(O)ccc1O)CCC2=C(C)CCC[C@@]2(C)C', '[CH3:16][C:137](=[CH:123][CH2:26][CH2:40][C:139]([CH3:16])=[CH:121][CH2:30][c:128]1[cH:117][c:149](O)[cH:114][cH:117][c:148]1O)[CH2:40][CH2:28][C:137]2=[C:127]([CH3:20])[CH2:33][CH2:20][CH2:40][C@@:35]2([CH3:29])[CH3:29]', '28 29 C:23 14.26 -13.55 C:24 19.13 -13.55 C:22 11.83 -9.33 C:21 8.49 -13.14 C:20 10.27 -13.14 O 26.36 -12.17 O 21.53 -9.33 C:10 15.46 -11.46 C:6 20.33 -11.46 C:1 25.16 -10.03 C:25001 23.97 -9.33 C:3 23.97 -12.17 C:9 16.68 -12.17 C:5 21.53 -12.17 C:17 8.17 -10.03 C:8 17.89 -11.46 C:16 9.39 -9.33 C:12 13.04 -11.46 C:13 11.83 -12.17 C:18 8.17 -11.46 C:11 14.26 -12.17 C:7 19.13 -12.17 C:15 10.60 -10.03 C:14 10.60 -11.46 C:2 25.16 -11.46 C:25 22.73 -10.03 C:4 22.73 -11.46 C:19 9.39 -12.17 1 21 1 2 22 1 3 23 1 28 4 -1 28 5 -2 6 25 1 7 26 1 8 13 1 8 21 2 9 14 1 9 22 2 10 11 1 10 25 2 11 26 2 12 25 1 12 27 2 13 16 1 14 27 1 15 17 1 15 20 1 16 22 1 17 23 1 18 19 1 18 21 1 19 24 1 20 28 1 23 24 2 24 28 1 26 27 1', '28 29 C 14.26 -13.55 C 19.13 -13.55 C 11.83 -9.33 C 8.49 -13.14 C 10.27 -13.14 O 26.36 -12.17 O 21.53 -9.33 C 15.46 -11.46 C 20.33 -11.46 C 25.16 -10.03 C 23.97 -9.33 C 23.97 -12.17 C 16.68 -12.17 C 21.53 -12.17 C 8.17 -10.03 C 17.89 -11.46 C 9.39 -9.33 C 13.04 -11.46 C 11.83 -12.17 C 8.17 -11.46 C 14.26 -12.17 C 19.13 -12.17 C 10.60 -10.03 C 10.60 -11.46 C 25.16 -11.46 C 22.73 -10.03 C 22.73 -11.46 C 9.39 -12.17 1 21 1 2 22 1 3 23 1 28 4 -1 28 5 -2 6 25 1 7 26 1 8 13 1 8 21 2 9 14 1 9 22 2 10 11 1 10 25 2 11 26 2 12 25 1 12 27 2 13 16 1 14 27 1 15 17 1 15 20 1 16 22 1 17 23 1 18 19 1 18 21 1 19 24 1 20 28 1 23 24 2 24 28 1 26 27 1', '28 29 C:16 14.26 -13.55 C:16 19.13 -13.55 C:20 11.83 -9.33 C:29 8.49 -13.14 C:29 10.27 -13.14 O 26.36 -12.17 O 21.53 -9.33 C:123 15.46 -11.46 C:121 20.33 -11.46 C:114 25.16 -10.03 C:117 23.97 -9.33 C:117 23.97 -12.17 C:26 16.68 -12.17 C:30 21.53 -12.17 C:20 8.17 -10.03 C:40 17.89 -11.46 C:33 9.39 -9.33 C:40 13.04 -11.46 C:28 11.83 -12.17 C:40 8.17 -11.46 C:137 14.26 -12.17 C:139 19.13 -12.17 C:127 10.60 -10.03 C:137 10.60 -11.46 C:149 25.16 -11.46 C:148 22.73 -10.03 C:128 22.73 -11.46 C:35 9.39 -12.17 1 21 1 2 22 1 3 23 1 28 4 -1 28 5 -2 6 25 1 7 26 1 8 13 1 8 21 2 9 14 1 9 22 2 10 11 1 10 25 2 11 26 2 12 25 1 12 27 2 13 16 1 14 27 1 15 17 1 15 20 1 16 22 1 17 23 1 18 19 1 18 21 1 19 24 1 20 28 1 23 24 2 24 28 1 26 27 1', 'C26H38O2', 382.277, 'C', 'joc97_5638_3', 4157, '', '19', '1', 47, 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
(16586, 'Dactylosponol', '', 'Terpenoids', 'Sesterterpenoids', 'Bicarbocyclics', '[H][C@@:5]23[CH2:6][CH:7]=[C:8]([CH3:22])[C@H:9]([CH2:11][c:12]1[cH:17][c:16]([C:18](=O)O[CH3:18001])[cH:15][cH:14][c:13]1O)[C@@:10]2([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:24])[CH3:23]', '[H][C@@]23CC=C(C)[C@H](Cc1cc(C(=O)OC)ccc1O)[C@@]2(C)CCC[C@@]3(C)C', '[H][C@@:50]23[CH2:24][CH:123]=[C:135]([CH3:22])[C@H:54]([CH2:26][c:130]1[cH:132][c:122]([C:170](=O)O[CH3:9999])[cH:129][cH:115][c:157]1O)[C@@:37]2([CH3:14])[CH2:39][CH2:19][CH2:42][C@@:33]3([CH3:22])[CH3:33]', '27 29 H 14.24 -14.66 C:18001 22.76 -10.15 C:22 17.93 -11.58 C:24 12.06 -15.47 C:23 13.96 -15.47 C:25 14.24 -10.87 O 20.34 -11.58 O 15.47 -7.32 C:7 16.71 -13.72 C:14 17.93 -7.32 C:15 19.12 -8.03 C:17 17.93 -10.15 C:2 11.78 -12.30 C:6 15.47 -14.42 C:3 11.78 -13.72 C:1 13.01 -11.58 C:11 15.47 -10.15 O 21.55 -9.45 C:8 16.71 -12.30 C:18 20.34 -10.15 C:13 16.71 -8.03 C:16 19.12 -9.45 C:12 16.71 -9.45 C:9 15.47 -11.58 C:4 13.01 -14.42 C:5 14.24 -13.72 C:10 14.24 -12.30 26 1 -2 2 18 1 3 19 1 25 4 -1 25 5 -2 27 6 -1 7 20 2 8 21 1 9 14 1 9 19 2 10 11 2 10 21 1 11 22 1 12 22 2 12 23 1 13 15 1 13 16 1 14 26 1 15 25 1 16 27 1 17 23 1 24 17 -1 18 20 1 19 24 1 20 22 1 21 23 2 24 27 1 25 26 1 26 27 1', '27 29 H 14.24 -14.66 C 22.76 -10.15 C 17.93 -11.58 C 12.06 -15.47 C 13.96 -15.47 C 14.24 -10.87 O 20.34 -11.58 O 15.47 -7.32 C 16.71 -13.72 C 17.93 -7.32 C 19.12 -8.03 C 17.93 -10.15 C 11.78 -12.30 C 15.47 -14.42 C 11.78 -13.72 C 13.01 -11.58 C 15.47 -10.15 O 21.55 -9.45 C 16.71 -12.30 C 20.34 -10.15 C 16.71 -8.03 C 19.12 -9.45 C 16.71 -9.45 C 15.47 -11.58 C 13.01 -14.42 C 14.24 -13.72 C 14.24 -12.30 26 1 -2 2 18 1 3 19 1 25 4 -1 25 5 -2 27 6 -1 7 20 2 8 21 1 9 14 1 9 19 2 10 11 2 10 21 1 11 22 1 12 22 2 12 23 1 13 15 1 13 16 1 14 26 1 15 25 1 16 27 1 17 23 1 24 17 -1 18 20 1 19 24 1 20 22 1 21 23 2 24 27 1 25 26 1 26 27 1', '27 29 H 14.24 -14.66 C 22.76 -10.15 C:22 17.93 -11.58 C:22 12.06 -15.47 C:33 13.96 -15.47 C:14 14.24 -10.87 O 20.34 -11.58 O 15.47 -7.32 C:123 16.71 -13.72 C:115 17.93 -7.32 C:129 19.12 -8.03 C:132 17.93 -10.15 C:19 11.78 -12.30 C:24 15.47 -14.42 C:42 11.78 -13.72 C:39 13.01 -11.58 C:26 15.47 -10.15 O 21.55 -9.45 C:135 16.71 -12.30 C:170 20.34 -10.15 C:157 16.71 -8.03 C:122 19.12 -9.45 C:130 16.71 -9.45 C:54 15.47 -11.58 C:33 13.01 -14.42 C:50 14.24 -13.72 C:37 14.24 -12.30 26 1 -2 2 18 1 3 19 1 25 4 -1 25 5 -2 27 6 -1 7 20 2 8 21 1 9 14 1 9 19 2 10 11 2 10 21 1 11 22 1 12 22 2 12 23 1 13 15 1 13 16 1 14 26 1 15 25 1 16 27 1 17 23 1 24 17 -1 18 20 1 19 24 1 20 22 1 21 23 2 24 27 1 25 26 1 26 27 1', 'C23H32O3', 356.252, 'C', 'joc97_5638_4', 4157, 'C-16  added', '', '1', 47, NULL, NULL),
(16587, 'Dehydroluffariellolide Diacid', '', 'Terpenoids', 'Sesterterpenoids', 'Monocarbocyclics', '[CH3:24][C:7](=[CH:6][CH2:5][CH2:4][C:3](=[CH:2][C:1](=O)O)[C:25](=O)O)[CH2:8][CH2:9][CH:10]=[C:11]([CH3:23])[CH2:12][CH2:13][C:14]1=[C:15]([CH3:22])[CH2:16][CH2:17][CH2:18][C@@:19]1([CH3:20])[CH3:21]', 'CC(=CCCC(=CC(=O)O)C(=O)O)CCC=C(C)CCC1=C(C)CCC[C@@]1(C)C', '[CH3:16][C:137](=[CH:123][CH2:28][CH2:9999][C:9999](=[CH:9999][C:9999](=O)O)[C:9999](=O)O)[CH2:40][CH2:26][CH:121]=[C:137]([CH3:16])[CH2:40][CH2:25][C:138]1=[C:127]([CH3:20])[CH2:33][CH2:20][CH2:40][C@@:35]1([CH3:29])[CH3:29]', '29 29 C:24 18.48 -13.20 C:23 13.60 -13.20 C:22 11.16 -8.99 C:20 9.60 -12.79 C:21 7.82 -12.79 O 26.99 -11.11 O 22.13 -13.90 O 25.78 -13.20 O 24.58 -13.90 C:10 14.81 -11.11 C:6 19.68 -11.11 C:2 24.58 -11.11 C:9 16.03 -11.82 C:5 20.89 -11.82 C:17 7.50 -9.69 C:8 17.24 -11.11 C:4 22.13 -11.11 C:16 8.72 -8.99 C:12 12.37 -11.11 C:13 11.16 -11.82 C:18 7.50 -11.11 C:1 25.78 -11.82 C:7 18.48 -11.82 C:11 13.60 -11.82 C:25 23.36 -13.20 C:15 9.93 -9.69 C:3 23.36 -11.82 C:14 9.93 -11.11 C:19 8.72 -11.82 1 23 1 2 24 1 3 26 1 29 4 -1 29 5 -2 6 22 2 7 25 2 8 22 1 9 25 1 10 13 1 10 24 2 11 14 1 11 23 2 12 22 1 12 27 2 13 16 1 14 17 1 15 18 1 15 21 1 16 23 1 17 27 1 18 26 1 19 20 1 19 24 1 20 28 1 21 29 1 25 27 1 26 28 2 28 29 1', '29 29 C 18.48 -13.20 C 13.60 -13.20 C 11.16 -8.99 C 9.60 -12.79 C 7.82 -12.79 O 26.99 -11.11 O 22.13 -13.90 O 25.78 -13.20 O 24.58 -13.90 C 14.81 -11.11 C 19.68 -11.11 C 24.58 -11.11 C 16.03 -11.82 C 20.89 -11.82 C 7.50 -9.69 C 17.24 -11.11 C 22.13 -11.11 C 8.72 -8.99 C 12.37 -11.11 C 11.16 -11.82 C 7.50 -11.11 C 25.78 -11.82 C 18.48 -11.82 C 13.60 -11.82 C 23.36 -13.20 C 9.93 -9.69 C 23.36 -11.82 C 9.93 -11.11 C 8.72 -11.82 1 23 1 2 24 1 3 26 1 29 4 -1 29 5 -2 6 22 2 7 25 2 8 22 1 9 25 1 10 13 1 10 24 2 11 14 1 11 23 2 12 22 1 12 27 2 13 16 1 14 17 1 15 18 1 15 21 1 16 23 1 17 27 1 18 26 1 19 20 1 19 24 1 20 28 1 21 29 1 25 27 1 26 28 2 28 29 1', '29 29 C:16 18.48 -13.20 C:16 13.60 -13.20 C:20 11.16 -8.99 C:29 9.60 -12.79 C:29 7.82 -12.79 O 26.99 -11.11 O 22.13 -13.90 O 25.78 -13.20 O 24.58 -13.90 C:121 14.81 -11.11 C:123 19.68 -11.11 C 24.58 -11.11 C:26 16.03 -11.82 C:28 20.89 -11.82 C:20 7.50 -9.69 C:40 17.24 -11.11 C 22.13 -11.11 C:33 8.72 -8.99 C:40 12.37 -11.11 C:25 11.16 -11.82 C:40 7.50 -11.11 C 25.78 -11.82 C:137 18.48 -11.82 C:137 13.60 -11.82 C 23.36 -13.20 C:127 9.93 -9.69 C 23.36 -11.82 C:138 9.93 -11.11 C:35 8.72 -11.82 1 23 1 2 24 1 3 26 1 29 4 -1 29 5 -2 6 22 2 7 25 2 8 22 1 9 25 1 10 13 1 10 24 2 11 14 1 11 23 2 12 22 1 12 27 2 13 16 1 14 17 1 15 18 1 15 21 1 16 23 1 17 27 1 18 26 1 19 20 1 19 24 1 20 28 1 21 29 1 25 27 1 26 28 2 28 29 1', 'C25H38O4', 402.265, 'C', 'joc97_5638_5', 4157, '', '19', '1', 47, NULL, NULL),
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(16600, '', '', 'Terpenoids', 'Sesterterpenoids', 'Bicarbocyclics', '[H][C@@:16]3([C@H:17]([CH3:20])[C:18](=O)O[CH3:18001])[CH2:15][CH2:14][C@@:13]([CH3:21])([CH2:12][CH2:11][C@H:9]1[C:8]([CH3:22])=[CH:7][CH2:6][C@@:5]2([H])[C@@:4]([CH3:23])([CH3:24])[CH2:3][CH2:2][CH2:1][C@:10]12[CH3:25])OO3', '[H][C@@]3([C@H](C)C(=O)OC)CC[C@@](C)(CC[C@H]1C(C)=CC[C@@]2([H])[C@@](C)(C)CCC[C@]12C)OO3', '[H][C@@:82]3([C@H:43]([CH3:13])[C:175](=O)O[CH3:52])[CH2:23][CH2:32][C@@:81]([CH3:20])([CH2:42][CH2:20][C@H:55]1[C:135]([CH3:22])=[CH:122][CH2:24][C@@:50]2([H])[C@@:33]([CH3:33])([CH3:22])[CH2:42][CH2:19][CH2:39][C@:37]12[CH3:14])OO3', '31 33 H 17.67 -8.00 H 16.00 -17.96 C:18001 20.93 -4.11 C:22 19.72 -14.85 C:20 17.24 -6.27 C:23 15.71 -18.77 C:24 13.79 -18.77 C:21 17.24 -11.95 C:25 16.00 -14.13 O 20.93 -6.97 C:7 18.48 -17.01 C:2 13.52 -15.57 C:6 17.24 -17.73 C:11 17.24 -13.38 C:3 13.52 -17.01 C:1 14.75 -14.85 C:12 18.48 -12.69 C:14 17.24 -10.52 C:15 17.24 -9.11 O 19.72 -4.82 O 19.72 -10.52 O 19.72 -9.11 C:8 18.48 -15.57 C:18 19.72 -6.27 C:17 18.48 -6.97 C:9 17.24 -14.85 C:4 14.75 -17.73 C:13 18.48 -11.24 C:16 18.48 -8.40 C:5 16.00 -17.01 C:10 16.00 -15.57 29 1 -2 30 2 -2 3 20 1 4 23 1 25 5 -2 27 6 -2 27 7 -1 28 8 -1 31 9 -1 10 24 2 11 13 1 11 23 2 12 15 1 12 16 1 13 30 1 14 17 1 26 14 -1 15 27 1 16 31 1 17 28 1 18 19 1 18 28 1 19 29 1 20 24 1 21 22 1 21 28 1 22 29 1 23 26 1 24 25 1 25 29 1 26 31 1 27 30 1 30 31 1', '31 33 H 17.67 -8.00 H 16.00 -17.96 C 20.93 -4.11 C 19.72 -14.85 C 17.24 -6.27 C 15.71 -18.77 C 13.79 -18.77 C 17.24 -11.95 C 16.00 -14.13 O 20.93 -6.97 C 18.48 -17.01 C 13.52 -15.57 C 17.24 -17.73 C 17.24 -13.38 C 13.52 -17.01 C 14.75 -14.85 C 18.48 -12.69 C 17.24 -10.52 C 17.24 -9.11 O 19.72 -4.82 O 19.72 -10.52 O 19.72 -9.11 C 18.48 -15.57 C 19.72 -6.27 C 18.48 -6.97 C 17.24 -14.85 C 14.75 -17.73 C 18.48 -11.24 C 18.48 -8.40 C 16.00 -17.01 C 16.00 -15.57 29 1 -2 30 2 -2 3 20 1 4 23 1 25 5 -2 27 6 -2 27 7 -1 28 8 -1 31 9 -1 10 24 2 11 13 1 11 23 2 12 15 1 12 16 1 13 30 1 14 17 1 26 14 -1 15 27 1 16 31 1 17 28 1 18 19 1 18 28 1 19 29 1 20 24 1 21 22 1 21 28 1 22 29 1 23 26 1 24 25 1 25 29 1 26 31 1 27 30 1 30 31 1', '31 33 H 17.67 -8.00 H 16.00 -17.96 C:52 20.93 -4.11 C:22 19.72 -14.85 C:13 17.24 -6.27 C:33 15.71 -18.77 C:22 13.79 -18.77 C:20 17.24 -11.95 C:14 16.00 -14.13 O 20.93 -6.97 C:122 18.48 -17.01 C:19 13.52 -15.57 C:24 17.24 -17.73 C:20 17.24 -13.38 C:42 13.52 -17.01 C:39 14.75 -14.85 C:42 18.48 -12.69 C:32 17.24 -10.52 C:23 17.24 -9.11 O 19.72 -4.82 O 19.72 -10.52 O 19.72 -9.11 C:135 18.48 -15.57 C:175 19.72 -6.27 C:43 18.48 -6.97 C:55 17.24 -14.85 C:33 14.75 -17.73 C:81 18.48 -11.24 C:82 18.48 -8.40 C:50 16.00 -17.01 C:37 16.00 -15.57 29 1 -2 30 2 -2 3 20 1 4 23 1 25 5 -2 27 6 -2 27 7 -1 28 8 -1 31 9 -1 10 24 2 11 13 1 11 23 2 12 15 1 12 16 1 13 30 1 14 17 1 26 14 -1 15 27 1 16 31 1 17 28 1 18 19 1 18 28 1 19 29 1 20 24 1 21 22 1 21 28 1 22 29 1 23 26 1 24 25 1 25 29 1 26 31 1 27 30 1 30 31 1', 'C25H42O4', 406.281, 'C', 'np03_289_6', 4161, '', '17', '1', 47, 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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(16602, 'Halisulfate 8', '', 'Terpenoids', 'Sesterterpenoids', 'Bicarbocyclics', '[H][C@:5]23[CH2:6][CH2:7][C@H:8]([CH3:22])[C@:9]([CH3:23])([CH2:11][CH2:12][CH:13]([CH2:14][CH2:15][CH2:16][c:17]1[cH:18][cH:19]o[cH:25]1)[CH2:24]OS(=O)(=O)O)[C:10]2=[CH:1][C:2](=O)[CH2:3][C@@:4]3([CH3:20])[CH3:21]', '[H][C@]23CC[C@H](C)[C@](C)(CCC(CCCc1ccoc1)COS(=O)(=O)O)C2=CC(=O)C[C@@]3(C)C', '[H][C@:47]23[CH2:31][CH2:32][C@H:48]([CH3:16])[C@:46]([CH3:23])([CH2:30][CH2:27][CH:40]([CH2:32][CH2:28][CH2:26][c:126]1[cH:112][cH:144]o[cH:140]1)[CH2:71]OS(=O)(=O)O)[C:178]2=[CH:122][C:203](=O)[CH2:48][C@@:35]3([CH3:29])[CH3:28]', '33 35 H 17.26 -17.48 C:22 20.94 -14.32 C:20 16.69 -18.36 C:21 15.30 -18.36 C:23 19.55 -13.37 O 13.61 -14.32 O 14.09 -9.28 O 15.45 -6.83 O 13.56 -7.38 C:1 16.02 -14.30 C:19 20.42 -4.48 C:18 20.85 -5.82 C:25 18.59 -5.82 C:15 18.48 -8.73 C:16 19.73 -8.06 C:14 18.48 -10.13 C:7 19.73 -16.46 C:12 17.26 -12.20 C:6 18.48 -17.17 C:11 18.48 -12.89 C:24 16.02 -10.13 C:3 14.81 -16.46 O 16.02 -8.73 O 19.03 -4.48 C:2 14.81 -15.03 C:10 17.26 -15.03 C:17 19.73 -6.63 C:8 19.73 -15.03 C:13 17.26 -10.82 C:4 16.02 -17.17 C:5 17.26 -16.46 C:9 18.48 -14.32 S 14.77 -8.06 31 1 -1 28 2 -1 30 3 -1 30 4 -2 32 5 -2 6 25 2 7 33 2 8 33 2 9 33 1 10 25 1 10 26 2 11 12 2 11 24 1 12 27 1 13 24 1 13 27 2 14 15 1 14 16 1 15 27 1 16 29 1 17 19 1 17 28 1 18 20 1 18 29 1 19 31 1 32 20 -1 21 23 1 21 29 1 22 25 1 22 30 1 23 33 1 26 31 1 26 32 1 28 32 1 30 31 1', '33 35 H 17.26 -17.48 C 20.94 -14.32 C 16.69 -18.36 C 15.30 -18.36 C 19.55 -13.37 O 13.61 -14.32 O 14.09 -9.28 O 15.45 -6.83 O 13.56 -7.38 C 16.02 -14.30 C 20.42 -4.48 C 20.85 -5.82 C 18.59 -5.82 C 18.48 -8.73 C 19.73 -8.06 C 18.48 -10.13 C 19.73 -16.46 C 17.26 -12.20 C 18.48 -17.17 C 18.48 -12.89 C 16.02 -10.13 C 14.81 -16.46 O 16.02 -8.73 O 19.03 -4.48 C 14.81 -15.03 C 17.26 -15.03 C 19.73 -6.63 C 19.73 -15.03 C 17.26 -10.82 C 16.02 -17.17 C 17.26 -16.46 C 18.48 -14.32 S 14.77 -8.06 31 1 -1 28 2 -1 30 3 -1 30 4 -2 32 5 -2 6 25 2 7 33 2 8 33 2 9 33 1 10 25 1 10 26 2 11 12 2 11 24 1 12 27 1 13 24 1 13 27 2 14 15 1 14 16 1 15 27 1 16 29 1 17 19 1 17 28 1 18 20 1 18 29 1 19 31 1 32 20 -1 21 23 1 21 29 1 22 25 1 22 30 1 23 33 1 26 31 1 26 32 1 28 32 1 30 31 1', '33 35 H 17.26 -17.48 C:16 20.94 -14.32 C:29 16.69 -18.36 C:28 15.30 -18.36 C:23 19.55 -13.37 O 13.61 -14.32 O 14.09 -9.28 O 15.45 -6.83 O 13.56 -7.38 C:122 16.02 -14.30 C:144 20.42 -4.48 C:112 20.85 -5.82 C:140 18.59 -5.82 C:28 18.48 -8.73 C:26 19.73 -8.06 C:32 18.48 -10.13 C:32 19.73 -16.46 C:27 17.26 -12.20 C:31 18.48 -17.17 C:30 18.48 -12.89 C:71 16.02 -10.13 C:48 14.81 -16.46 O 16.02 -8.73 O 19.03 -4.48 C:203 14.81 -15.03 C:178 17.26 -15.03 C:126 19.73 -6.63 C:48 19.73 -15.03 C:40 17.26 -10.82 C:35 16.02 -17.17 C:47 17.26 -16.46 C:46 18.48 -14.32 S 14.77 -8.06 31 1 -1 28 2 -1 30 3 -1 30 4 -2 32 5 -2 6 25 2 7 33 2 8 33 2 9 33 1 10 25 1 10 26 2 11 12 2 11 24 1 12 27 1 13 24 1 13 27 2 14 15 1 14 16 1 15 27 1 16 29 1 17 19 1 17 28 1 18 20 1 18 29 1 19 31 1 32 20 -1 21 23 1 21 29 1 22 25 1 22 30 1 23 33 1 26 31 1 26 32 1 28 32 1 30 31 1', 'C25H38O6S', 466.338, 'M', 'np03_1010_1', 4162, '', '', '1', 47, 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
(16617, 'Cacospongionolide F', '', 'Terpenoids', 'Sesterterpenoids', 'Bicarbocyclics', '[H][C@:10]12[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:21])([CH3:20])[C:5]1=[CH:6][CH2:7][C@H:8]([CH3:22])[C@:9]2([CH3:23])[CH2:11][CH2:12][C:13]4=[CH:14][CH2:15][C@H:16]([C:17]3=[CH:18][C:19](=O)O[C@@H:25]3O)O[CH2:24]4', '[H][C@]12CCC[C@@](C)(C)C1=CC[C@H](C)[C@]2(C)CCC4=CC[C@H](C3=CC(=O)O[C@@H]3O)OC4', '[H][C@:41]12[CH2:31][CH2:23][CH2:42][C@@:37]([CH3:29])([CH3:22])[C:146]1=[CH:114][CH2:29][C@H:33]([CH3:15])[C@:36]2([CH3:22])[CH2:27][CH2:27][C:138]4=[CH:116][CH2:29][C@H:70]([C:168]3=[CH:117][C:171](=O)O[C@@H:97]3O)O[CH2:68]4', '30 33 H 16.60 -14.57 C:22 20.29 -14.87 C:21 14.65 -18.95 C:20 16.05 -18.95 C:23 18.89 -13.93 O 15.02 -3.89 O 19.00 -6.78 C:14 17.80 -10.70 C:6 17.80 -17.75 C:18 15.37 -6.35 C:2 14.16 -15.60 C:12 16.60 -12.76 C:7 19.07 -17.04 C:15 17.80 -9.30 C:24 15.37 -10.70 C:3 14.16 -17.04 C:1 15.37 -14.87 C:11 17.80 -13.45 O 15.37 -9.30 O 17.24 -5.02 C:19 15.84 -5.02 C:13 16.60 -11.39 C:17 16.54 -7.17 C:5 16.60 -17.04 C:8 19.07 -15.60 C:25 17.67 -6.35 C:16 16.54 -8.58 C:4 15.37 -17.75 C:10 16.60 -15.60 C:9 17.80 -14.87 29 1 -1 25 2 -1 28 3 -1 28 4 -2 30 5 -2 6 21 2 26 7 -2 8 14 1 8 22 2 9 13 1 9 24 2 10 21 1 10 23 2 11 16 1 11 17 1 12 18 1 12 22 1 13 25 1 14 27 1 15 19 1 15 22 1 16 28 1 17 29 1 30 18 -1 19 27 1 20 21 1 20 26 1 23 26 1 27 23 -1 24 28 1 24 29 1 25 30 1 29 30 1', '30 33 H 16.60 -14.57 C 20.29 -14.87 C 14.65 -18.95 C 16.05 -18.95 C 18.89 -13.93 O 15.02 -3.89 O 19.00 -6.78 C 17.80 -10.70 C 17.80 -17.75 C 15.37 -6.35 C 14.16 -15.60 C 16.60 -12.76 C 19.07 -17.04 C 17.80 -9.30 C 15.37 -10.70 C 14.16 -17.04 C 15.37 -14.87 C 17.80 -13.45 O 15.37 -9.30 O 17.24 -5.02 C 15.84 -5.02 C 16.60 -11.39 C 16.54 -7.17 C 16.60 -17.04 C 19.07 -15.60 C 17.67 -6.35 C 16.54 -8.58 C 15.37 -17.75 C 16.60 -15.60 C 17.80 -14.87 29 1 -1 25 2 -1 28 3 -1 28 4 -2 30 5 -2 6 21 2 26 7 -2 8 14 1 8 22 2 9 13 1 9 24 2 10 21 1 10 23 2 11 16 1 11 17 1 12 18 1 12 22 1 13 25 1 14 27 1 15 19 1 15 22 1 16 28 1 17 29 1 30 18 -1 19 27 1 20 21 1 20 26 1 23 26 1 27 23 -1 24 28 1 24 29 1 25 30 1 29 30 1', '30 33 H 16.60 -14.57 C:15 20.29 -14.87 C:29 14.65 -18.95 C:22 16.05 -18.95 C:22 18.89 -13.93 O 15.02 -3.89 O 19.00 -6.78 C:116 17.80 -10.70 C:114 17.80 -17.75 C:117 15.37 -6.35 C:23 14.16 -15.60 C:27 16.60 -12.76 C:29 19.07 -17.04 C:29 17.80 -9.30 C:68 15.37 -10.70 C:42 14.16 -17.04 C:31 15.37 -14.87 C:27 17.80 -13.45 O 15.37 -9.30 O 17.24 -5.02 C:171 15.84 -5.02 C:138 16.60 -11.39 C:168 16.54 -7.17 C:146 16.60 -17.04 C:33 19.07 -15.60 C:97 17.67 -6.35 C:70 16.54 -8.58 C:37 15.37 -17.75 C:41 16.60 -15.60 C:36 17.80 -14.87 29 1 -1 25 2 -1 28 3 -1 28 4 -2 30 5 -2 6 21 2 26 7 -2 8 14 1 8 22 2 9 13 1 9 24 2 10 21 1 10 23 2 11 16 1 11 17 1 12 18 1 12 22 1 13 25 1 14 27 1 15 19 1 15 22 1 16 28 1 17 29 1 30 18 -1 19 27 1 20 21 1 20 26 1 23 26 1 27 23 -1 24 28 1 24 29 1 25 30 1 29 30 1', 'C25H36O4', 400.273, 'C', 'np99_1316_4a', 4167, '', '', '1', 47, NULL, NULL),
(16618, 'Cacospongionolide F', '', 'Terpenoids', 'Sesterterpenoids', 'Bicarbocyclics', '[H][C@:10]12[CH2:1][CH2:2][CH2:3][C@:4]([CH3:20])([CH3:21])[C:5]1=[CH:6][CH2:7][C@H:8]([CH3:22])[C@:9]2([CH3:23])[CH2:11][CH2:12][C:13]4=[CH:14][CH2:15][C@H:16]([C:17]3=[CH:18][C:19](=O)O[C@@H:25]3O[C:25001]([CH3:25002])=O)O[CH2:24]4', '[H][C@]12CCC[C@](C)(C)C1=CC[C@H](C)[C@]2(C)CCC4=CC[C@H](C3=CC(=O)O[C@@H]3OC(C)=O)OC4', '[H][C@:41]12[CH2:31][CH2:23][CH2:42][C@:37]([CH3:22])([CH3:29])[C:147]1=[CH:114][CH2:29][C@H:33]([CH3:15])[C@:36]2([CH3:22])[CH2:27][CH2:27][C:139]4=[CH:116][CH2:30][C@H:70]([C:166]3=[CH:118][C:169](=O)O[C@@H:92]3O[C:169]([CH3:21])=O)O[CH2:68]4', '33 36 H 16.09 -14.57 C:25002 20.86 -6.27 C:22 19.78 -14.87 C:20 15.54 -18.95 C:21 14.14 -18.95 C:23 18.38 -13.93 O 19.24 -4.47 O 14.51 -3.89 C:14 17.29 -10.70 C:6 17.29 -17.75 C:18 14.86 -6.35 C:2 13.65 -15.60 C:7 18.56 -17.04 C:15 17.29 -9.30 C:12 16.09 -12.76 C:24 14.86 -10.70 C:3 13.65 -17.04 C:1 14.86 -14.87 C:11 17.29 -13.45 O 14.86 -9.30 O 18.49 -6.78 O 16.73 -5.02 C:25001 19.53 -5.84 C:19 15.33 -5.02 C:13 16.09 -11.39 C:17 16.03 -7.17 C:5 16.09 -17.04 C:8 18.56 -15.60 C:16 16.03 -8.58 C:25 17.16 -6.35 C:4 14.86 -17.75 C:10 16.09 -15.60 C:9 17.29 -14.87 32 1 -1 2 23 1 28 3 -1 31 4 -2 31 5 -1 33 6 -2 7 23 2 8 24 2 9 14 1 9 25 2 10 13 1 10 27 2 11 24 1 11 26 2 12 17 1 12 18 1 13 28 1 14 29 1 15 19 1 15 25 1 16 20 1 16 25 1 17 31 1 18 32 1 33 19 -1 20 29 1 21 23 1 30 21 -2 22 24 1 22 30 1 29 26 -1 26 30 1 27 31 1 27 32 1 28 33 1 32 33 1', '33 36 H 16.09 -14.57 C 20.86 -6.27 C 19.78 -14.87 C 15.54 -18.95 C 14.14 -18.95 C 18.38 -13.93 O 19.24 -4.47 O 14.51 -3.89 C 17.29 -10.70 C 17.29 -17.75 C 14.86 -6.35 C 13.65 -15.60 C 18.56 -17.04 C 17.29 -9.30 C 16.09 -12.76 C 14.86 -10.70 C 13.65 -17.04 C 14.86 -14.87 C 17.29 -13.45 O 14.86 -9.30 O 18.49 -6.78 O 16.73 -5.02 C 19.53 -5.84 C 15.33 -5.02 C 16.09 -11.39 C 16.03 -7.17 C 16.09 -17.04 C 18.56 -15.60 C 16.03 -8.58 C 17.16 -6.35 C 14.86 -17.75 C 16.09 -15.60 C 17.29 -14.87 32 1 -1 2 23 1 28 3 -1 31 4 -2 31 5 -1 33 6 -2 7 23 2 8 24 2 9 14 1 9 25 2 10 13 1 10 27 2 11 24 1 11 26 2 12 17 1 12 18 1 13 28 1 14 29 1 15 19 1 15 25 1 16 20 1 16 25 1 17 31 1 18 32 1 33 19 -1 20 29 1 21 23 1 30 21 -2 22 24 1 22 30 1 29 26 -1 26 30 1 27 31 1 27 32 1 28 33 1 32 33 1', '33 36 H 16.09 -14.57 C:21 20.86 -6.27 C:15 19.78 -14.87 C:22 15.54 -18.95 C:29 14.14 -18.95 C:22 18.38 -13.93 O 19.24 -4.47 O 14.51 -3.89 C:116 17.29 -10.70 C:114 17.29 -17.75 C:118 14.86 -6.35 C:23 13.65 -15.60 C:29 18.56 -17.04 C:30 17.29 -9.30 C:27 16.09 -12.76 C:68 14.86 -10.70 C:42 13.65 -17.04 C:31 14.86 -14.87 C:27 17.29 -13.45 O 14.86 -9.30 O 18.49 -6.78 O 16.73 -5.02 C:169 19.53 -5.84 C:169 15.33 -5.02 C:139 16.09 -11.39 C:166 16.03 -7.17 C:147 16.09 -17.04 C:33 18.56 -15.60 C:70 16.03 -8.58 C:92 17.16 -6.35 C:37 14.86 -17.75 C:41 16.09 -15.60 C:36 17.29 -14.87 32 1 -1 2 23 1 28 3 -1 31 4 -2 31 5 -1 33 6 -2 7 23 2 8 24 2 9 14 1 9 25 2 10 13 1 10 27 2 11 24 1 11 26 2 12 17 1 12 18 1 13 28 1 14 29 1 15 19 1 15 25 1 16 20 1 16 25 1 17 31 1 18 32 1 33 19 -1 20 29 1 21 23 1 30 21 -2 22 24 1 22 30 1 29 26 -1 26 30 1 27 31 1 27 32 1 28 33 1 32 33 1', 'C27H38O5', 442.294, 'C', 'np99_1316_4b', 4167, '', '', '1', 47, NULL, NULL),
(16620, '', '15-(w-Hydroxy fatty acid) ester (3) of (-)-labda-7,13-diene-3,15-diol', '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][CH2:15]O[C:15001](=O)[CH2:15002][CH2:15003][CH2:15004][CH2:15005][CH2:15006][CH2:15007][CH2:15008][CH2:15009][CH2:15010][CH2:15011][CH2:15012][CH2:15013][CH2:15014][CH2:15015][CH2:15016][CH2:15017][CH2:15018][CH2:15019][CH2:15020][CH2:15021][CH2:15022][CH2:15023][CH2:15024][CH2:15025]O)[C@:10]1([CH3:20])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]2([CH3:18])[CH3:19]', '[H][C@]12CC=C(C)[C@@H](CCC(C)=CCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCO)[C@]1(C)CC[C@@H](O)[C@@]2(C)C', '[H][C@:50]12[CH2:23][CH:122]=[C:135]([CH3:22])[C@@H:54]([CH2:25][CH2:42][C:142]([CH3:16])=[CH:119][CH2:61]O[C:174](=O)[CH2:25][CH2:26][CH2:29][CH2:29][CH2:29][CH2:29][CH2:9999][CH2:9999][CH2:9999][CH2:9999][CH2:9999][CH2:9999][CH2:9999][CH2:9999][CH2:9999][CH2:9999][CH2:9999][CH2:9999][CH2:9999][CH2:30][CH2:30][CH2:33][CH2:34][CH2:63]O)[C@:39]1([CH3:14])[CH2:37][CH2:27][C@@H:79](O)[C@@:37]2([CH3:28])[CH3:15]', '50 51 H 17.83 -19.97 C:16 19.07 -12.61 C:17 21.52 -16.84 C:18 17.55 -20.76 C:19 15.64 -20.76 C:20 17.83 -16.14 O 21.52 -8.41 O 8.14 -10.51 O 14.16 -19.72 C:14 21.52 -12.61 C:7 20.30 -19.01 C:15025 8.14 -9.11 C:15024 9.35 -8.41 C:15023 9.35 -7.01 C:15022 10.56 -6.31 C:15021 10.56 -4.91 C:15020 11.79 -4.21 C:15019 11.79 -2.81 C:15018 13.00 -2.12 C:15017 14.22 -2.81 C:15016 15.44 -2.12 C:15015 16.65 -2.81 C:15014 17.83 -2.12 C:15013 19.07 -2.81 C:15012 20.30 -2.12 C:15011 21.52 -2.81 C:15010 22.73 -2.12 C:15009 23.92 -2.81 C:15008 25.15 -2.12 C:15007 26.35 -2.81 C:15006 26.35 -4.21 C:15005 25.15 -4.91 C:15004 25.15 -6.36 C:15003 23.92 -7.07 C:15 21.52 -11.21 C:15002 23.92 -8.41 C:12 20.30 -14.74 C:11 19.07 -15.44 C:2 15.36 -17.59 C:6 19.07 -19.72 C:1 16.58 -16.84 O 22.73 -10.51 C:13 20.30 -13.31 C:8 20.30 -17.59 C:15001 22.73 -9.11 C:3 15.36 -19.01 C:9 19.07 -16.84 C:4 16.58 -19.72 C:5 17.83 -19.01 C:10 17.83 -17.59 49 1 -1 2 43 1 3 44 1 48 4 -1 48 5 -2 50 6 -2 7 45 2 8 12 1 46 9 -2 10 35 1 10 43 2 11 40 1 11 44 2 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 22 1 22 23 1 23 24 1 24 25 1 25 26 1 26 27 1 27 28 1 28 29 1 29 30 1 30 31 1 31 32 1 32 33 1 33 34 1 34 36 1 35 42 1 36 45 1 37 38 1 37 43 1 47 38 -2 39 41 1 39 46 1 40 49 1 41 50 1 42 45 1 44 47 1 46 48 1 47 50 1 48 49 1 49 50 1', '50 51 H 17.83 -19.97 C 19.07 -12.61 C 21.52 -16.84 C 17.55 -20.76 C 15.64 -20.76 C 17.83 -16.14 O 21.52 -8.41 O 8.14 -10.51 O 14.16 -19.72 C 21.52 -12.61 C 20.30 -19.01 C 8.14 -9.11 C 9.35 -8.41 C 9.35 -7.01 C 10.56 -6.31 C 10.56 -4.91 C 11.79 -4.21 C 11.79 -2.81 C 13.00 -2.12 C 14.22 -2.81 C 15.44 -2.12 C 16.65 -2.81 C 17.83 -2.12 C 19.07 -2.81 C 20.30 -2.12 C 21.52 -2.81 C 22.73 -2.12 C 23.92 -2.81 C 25.15 -2.12 C 26.35 -2.81 C 26.35 -4.21 C 25.15 -4.91 C 25.15 -6.36 C 23.92 -7.07 C 21.52 -11.21 C 23.92 -8.41 C 20.30 -14.74 C 19.07 -15.44 C 15.36 -17.59 C 19.07 -19.72 C 16.58 -16.84 O 22.73 -10.51 C 20.30 -13.31 C 20.30 -17.59 C 22.73 -9.11 C 15.36 -19.01 C 19.07 -16.84 C 16.58 -19.72 C 17.83 -19.01 C 17.83 -17.59 49 1 -1 2 43 1 3 44 1 48 4 -1 48 5 -2 50 6 -2 7 45 2 8 12 1 46 9 -2 10 35 1 10 43 2 11 40 1 11 44 2 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 22 1 22 23 1 23 24 1 24 25 1 25 26 1 26 27 1 27 28 1 28 29 1 29 30 1 30 31 1 31 32 1 32 33 1 33 34 1 34 36 1 35 42 1 36 45 1 37 38 1 37 43 1 47 38 -2 39 41 1 39 46 1 40 49 1 41 50 1 42 45 1 44 47 1 46 48 1 47 50 1 48 49 1 49 50 1', '50 51 H 17.83 -19.97 C:16 19.07 -12.61 C:22 21.52 -16.84 C:28 17.55 -20.76 C:15 15.64 -20.76 C:14 17.83 -16.14 O 21.52 -8.41 O 8.14 -10.51 O 14.16 -19.72 C:119 21.52 -12.61 C:122 20.30 -19.01 C:63 8.14 -9.11 C:34 9.35 -8.41 C:33 9.35 -7.01 C:30 10.56 -6.31 C:30 10.56 -4.91 C 11.79 -4.21 C 11.79 -2.81 C 13.00 -2.12 C 14.22 -2.81 C 15.44 -2.12 C 16.65 -2.81 C 17.83 -2.12 C 19.07 -2.81 C 20.30 -2.12 C 21.52 -2.81 C 22.73 -2.12 C 23.92 -2.81 C 25.15 -2.12 C:29 26.35 -2.81 C:29 26.35 -4.21 C:29 25.15 -4.91 C:29 25.15 -6.36 C:26 23.92 -7.07 C:61 21.52 -11.21 C:25 23.92 -8.41 C:42 20.30 -14.74 C:25 19.07 -15.44 C:27 15.36 -17.59 C:23 19.07 -19.72 C:37 16.58 -16.84 O 22.73 -10.51 C:142 20.30 -13.31 C:135 20.30 -17.59 C:174 22.73 -9.11 C:79 15.36 -19.01 C:54 19.07 -16.84 C:37 16.58 -19.72 C:50 17.83 -19.01 C:39 17.83 -17.59 49 1 -1 2 43 1 3 44 1 48 4 -1 48 5 -2 50 6 -2 7 45 2 8 12 1 46 9 -2 10 35 1 10 43 2 11 40 1 11 44 2 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 22 1 22 23 1 23 24 1 24 25 1 25 26 1 26 27 1 27 28 1 28 29 1 29 30 1 30 31 1 31 32 1 32 33 1 33 34 1 34 36 1 35 42 1 36 45 1 37 38 1 37 43 1 47 38 -2 39 41 1 39 46 1 40 49 1 41 50 1 42 45 1 44 47 1 46 48 1 47 50 1 48 49 1 49 50 1', 'C45H82O4', 686.487, 'C', 'np99_1504_3', 2273, '', '', '1', 47, NULL, NULL),
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(16633, 'Acetyllimbinol', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:19][C:4]([CH3:18])=[CH:3][CH:2](O[C:2001]([CH3:2002])=O)[C:1](=O)[c:10]1[c:5]([CH3:20])[cH:6][cH:7][c:8]2[cH:14][c:13]([CH:15]([CH3:16])[CH3:17])[c:12](O)[cH:11][c:9]12', 'CC(C)=CC(OC(C)=O)C(=O)c1c(C)ccc2cc(C(C)C)c(O)cc12', '[CH3:27][C:126]([CH3:18])=[CH:125][CH:65](O[C:170]([CH3:23])=O)[C:196](=O)[c:125]1[c:145]([CH3:20])[cH:136][cH:130][c:136]2[cH:126][c:125]([CH:27]([CH3:20])[CH3:20])[c:136](O)[cH:127][c:131]12', '26 27 C:19 11.18 -11.07 C:18 12.36 -13.15 C:2002 16.01 -15.27 C:20 16.01 -13.89 C:16 22.08 -7.58 C:17 23.30 -9.63 O 13.58 -15.27 O 16.01 -9.67 O 19.65 -7.58 C:3 13.58 -11.07 C:6 18.44 -13.89 C:7 19.65 -13.15 C:11 18.44 -9.63 C:14 20.88 -11.07 O 14.80 -13.15 C:4 12.36 -11.77 C:2001 14.80 -14.57 C:1 16.01 -11.07 C:5 17.21 -13.15 C:12 19.65 -8.98 C:13 20.88 -9.63 C:10 17.21 -11.77 C:8 19.65 -11.77 C:9 18.44 -11.07 C:15 22.08 -8.98 C:2 14.80 -11.77 1 16 1 2 16 1 3 17 1 4 19 1 5 25 1 6 25 1 7 17 2 8 18 2 9 20 1 10 16 2 10 26 1 11 12 2 11 19 1 12 23 1 13 20 2 13 24 1 14 21 2 14 23 1 15 17 1 15 26 1 18 22 1 18 26 1 19 22 2 20 21 1 21 25 1 22 24 1 23 24 2', '26 27 C 11.18 -11.07 C 12.36 -13.15 C 16.01 -15.27 C 16.01 -13.89 C 22.08 -7.58 C 23.30 -9.63 O 13.58 -15.27 O 16.01 -9.67 O 19.65 -7.58 C 13.58 -11.07 C 18.44 -13.89 C 19.65 -13.15 C 18.44 -9.63 C 20.88 -11.07 O 14.80 -13.15 C 12.36 -11.77 C 14.80 -14.57 C 16.01 -11.07 C 17.21 -13.15 C 19.65 -8.98 C 20.88 -9.63 C 17.21 -11.77 C 19.65 -11.77 C 18.44 -11.07 C 22.08 -8.98 C 14.80 -11.77 1 16 1 2 16 1 3 17 1 4 19 1 5 25 1 6 25 1 7 17 2 8 18 2 9 20 1 10 16 2 10 26 1 11 12 2 11 19 1 12 23 1 13 20 2 13 24 1 14 21 2 14 23 1 15 17 1 15 26 1 18 22 1 18 26 1 19 22 2 20 21 1 21 25 1 22 24 1 23 24 2', '26 27 C:27 11.18 -11.07 C:18 12.36 -13.15 C:23 16.01 -15.27 C:20 16.01 -13.89 C:20 22.08 -7.58 C:20 23.30 -9.63 O 13.58 -15.27 O 16.01 -9.67 O 19.65 -7.58 C:125 13.58 -11.07 C:136 18.44 -13.89 C:130 19.65 -13.15 C:127 18.44 -9.63 C:126 20.88 -11.07 O 14.80 -13.15 C:126 12.36 -11.77 C:170 14.80 -14.57 C:196 16.01 -11.07 C:145 17.21 -13.15 C:136 19.65 -8.98 C:125 20.88 -9.63 C:125 17.21 -11.77 C:136 19.65 -11.77 C:131 18.44 -11.07 C:27 22.08 -8.98 C:65 14.80 -11.77 1 16 1 2 16 1 3 17 1 4 19 1 5 25 1 6 25 1 7 17 2 8 18 2 9 20 1 10 16 2 10 26 1 11 12 2 11 19 1 12 23 1 13 20 2 13 24 1 14 21 2 14 23 1 15 17 1 15 26 1 18 22 1 18 26 1 19 22 2 20 21 1 21 25 1 22 24 1 23 24 2', 'C22H26O4', 354.233, 'C', 'ph43_431_4', 4171, '', '', '1', 47, 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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(16635, '8a-Hydroxyleucosceptrine', '', 'Terpenoids', 'Sesterterpenoids', 'Bicarbocyclics', '[H][C@:17]4([CH2:16][CH2:15][C@H:14]([CH3:24])[C:13](=O)[C@:12]3(O)[C@@:11]1([H])[C@H:10]([CH3:23])[CH2:9][C@@H:8](O)[C@:7]1([H])[C@@H:6]([CH3:22])[C@@:5]2(O)O[CH2:1][C:2]([CH3:21])=[CH:3][C@:4]23O)O[C:20](=O)[CH:19]=[C:18]4[CH3:25]', '[H][C@]4(CC[C@H](C)C(=O)[C@]3(O)[C@@]1([H])[C@H](C)C[C@@H](O)[C@]1([H])[C@@H](C)[C@@]2(O)OCC(C)=C[C@]23O)OC(=O)C=C4C', '[H][C@:84]4([CH2:27][CH2:29][C@H:39]([CH3:14])[C:221](=O)[C@:82]3(O)[C@@:52]1([H])[C@H:37]([CH3:18])[CH2:39][C@@H:72](O)[C@:43]1([H])[C@@H:42]([CH3:11])[C@@:97]2(O)O[CH2:65][C:137]([CH3:15])=[CH:121][C@:73]23O)O[C:182](=O)[CH:117]=[C:168]4[CH3:13]', '36 39 H 18.16 -8.50 H 15.24 -17.10 H 15.24 -13.62 C:21 21.45 -13.90 C:25 21.45 -8.00 C:24 18.99 -12.46 C:23 13.45 -12.83 C:22 16.48 -18.25 O 17.83 -4.64 O 15.24 -11.73 O 13.45 -17.86 O 17.75 -13.18 O 17.75 -17.51 O 15.42 -12.96 C:19 19.95 -6.04 C:3 18.99 -13.90 C:15 17.75 -10.28 C:1 20.22 -16.08 C:16 18.99 -9.55 C:9 13.01 -15.36 O 18.99 -16.81 O 17.94 -7.17 C:2 20.22 -14.64 C:20 18.54 -5.87 C:18 20.22 -7.43 C:13 16.48 -12.46 C:14 17.75 -11.73 C:10 13.87 -14.19 C:6 16.48 -16.81 C:8 13.87 -16.51 C:17 18.99 -8.12 C:7 15.24 -16.08 C:11 15.24 -14.64 C:4 17.75 -14.64 C:5 17.75 -16.08 C:12 16.48 -13.90 31 1 -2 32 2 -2 33 3 -1 4 23 1 5 25 1 27 6 -2 28 7 -1 29 8 -2 9 24 2 10 26 2 30 11 -2 34 12 -1 35 13 -1 36 14 -2 15 24 1 15 25 2 16 23 2 16 34 1 17 19 1 17 27 1 18 21 1 18 23 1 19 31 1 20 28 1 20 30 1 21 35 1 22 24 1 22 31 1 25 31 1 26 27 1 36 26 -1 28 33 1 29 32 1 29 35 1 30 32 1 32 33 1 33 36 1 34 35 1 34 36 1', '36 39 H 18.16 -8.50 H 15.24 -17.10 H 15.24 -13.62 C 21.45 -13.90 C 21.45 -8.00 C 18.99 -12.46 C 13.45 -12.83 C 16.48 -18.25 O 17.83 -4.64 O 15.24 -11.73 O 13.45 -17.86 O 17.75 -13.18 O 17.75 -17.51 O 15.42 -12.96 C 19.95 -6.04 C 18.99 -13.90 C 17.75 -10.28 C 20.22 -16.08 C 18.99 -9.55 C 13.01 -15.36 O 18.99 -16.81 O 17.94 -7.17 C 20.22 -14.64 C 18.54 -5.87 C 20.22 -7.43 C 16.48 -12.46 C 17.75 -11.73 C 13.87 -14.19 C 16.48 -16.81 C 13.87 -16.51 C 18.99 -8.12 C 15.24 -16.08 C 15.24 -14.64 C 17.75 -14.64 C 17.75 -16.08 C 16.48 -13.90 31 1 -2 32 2 -2 33 3 -1 4 23 1 5 25 1 27 6 -2 28 7 -1 29 8 -2 9 24 2 10 26 2 30 11 -2 34 12 -1 35 13 -1 36 14 -2 15 24 1 15 25 2 16 23 2 16 34 1 17 19 1 17 27 1 18 21 1 18 23 1 19 31 1 20 28 1 20 30 1 21 35 1 22 24 1 22 31 1 25 31 1 26 27 1 36 26 -1 28 33 1 29 32 1 29 35 1 30 32 1 32 33 1 33 36 1 34 35 1 34 36 1', '36 39 H 18.16 -8.50 H 15.24 -17.10 H 15.24 -13.62 C:15 21.45 -13.90 C:13 21.45 -8.00 C:14 18.99 -12.46 C:18 13.45 -12.83 C:11 16.48 -18.25 O 17.83 -4.64 O 15.24 -11.73 O 13.45 -17.86 O 17.75 -13.18 O 17.75 -17.51 O 15.42 -12.96 C:117 19.95 -6.04 C:121 18.99 -13.90 C:29 17.75 -10.28 C:65 20.22 -16.08 C:27 18.99 -9.55 C:39 13.01 -15.36 O 18.99 -16.81 O 17.94 -7.17 C:137 20.22 -14.64 C:182 18.54 -5.87 C:168 20.22 -7.43 C:221 16.48 -12.46 C:39 17.75 -11.73 C:37 13.87 -14.19 C:42 16.48 -16.81 C:72 13.87 -16.51 C:84 18.99 -8.12 C:43 15.24 -16.08 C:52 15.24 -14.64 C:73 17.75 -14.64 C:97 17.75 -16.08 C:82 16.48 -13.90 31 1 -2 32 2 -2 33 3 -1 4 23 1 5 25 1 27 6 -2 28 7 -1 29 8 -2 9 24 2 10 26 2 30 11 -2 34 12 -1 35 13 -1 36 14 -2 15 24 1 15 25 2 16 23 2 16 34 1 17 19 1 17 27 1 18 21 1 18 23 1 19 31 1 20 28 1 20 30 1 21 35 1 22 24 1 22 31 1 25 31 1 26 27 1 36 26 -1 28 33 1 29 32 1 29 35 1 30 32 1 32 33 1 33 36 1 34 35 1 34 36 1', 'C25H36O8', 464.287, 'C', 'ph67_439_3', 4172, '', '', '1', 47, NULL, NULL),
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(16649, '', 'Jaspiferal D', 'Terpenoids', 'Sesterterpenoids', 'Isomalabaricanes', '[H][C@@:9]12[CH2:11][C:12](=O)[C:13](=[C:14]([CH3:18])[CH:15]=[CH:16][CH:17]=[C:20]([CH3:21])[CH:22]=O)[C@@:8]1([CH3:30])[CH2:7][CH2:6][C@:5]3([H])[C@:10]2([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@:4]3([CH3:28])[C:29](=O)O', '[H][C@@]12CC(=O)C(=C(C)C=CC=C(C)C=O)[C@@]1(C)CC[C@]3([H])[C@]2(C)CC[C@@H](O)[C@]3(C)C(=O)O', '[H][C@@:49]12[CH2:37][C:208](=O)[C:150](=[C:140]([CH3:14])[CH:141]=[CH:131][CH:148]=[C:139]([CH3:10])[CH:195]=O)[C@@:45]1([CH3:26])[CH2:38][CH2:20][C@:40]3([H])[C@:36]2([CH3:20])[CH2:29][CH2:27][C@@H:70](O)[C@:48]3([CH3:24])[C:181](=O)O', '32 34 H 15.12 -11.10 H 13.88 -13.37 C:21 23.34 -12.21 C:18 19.70 -9.01 C:30 16.39 -9.47 C:19 13.88 -9.35 C:28 13.47 -14.18 O 24.24 -14.88 O 10.33 -14.02 O 17.51 -7.32 O 12.10 -15.52 O 10.20 -12.90 C:22 22.87 -14.61 C:16 20.62 -11.67 C:17 21.06 -13.00 C:15 19.24 -11.40 C:2 11.40 -10.78 C:1 12.65 -10.06 C:6 15.12 -12.90 C:7 16.39 -12.21 C:11 15.42 -8.70 C:20 22.43 -13.28 C:14 18.79 -10.06 C:29 11.70 -14.18 C:12 16.82 -8.53 C:13 17.41 -9.81 C:3 11.40 -12.21 C:9 15.12 -10.06 C:5 13.88 -12.21 C:8 16.39 -10.78 C:10 13.88 -10.78 C:4 12.65 -12.90 28 1 -1 29 2 -2 3 22 1 4 23 1 30 5 -2 31 6 -1 32 7 -2 8 13 2 9 24 2 10 25 2 11 24 1 27 12 -2 13 22 1 14 15 1 14 16 2 15 22 2 16 23 1 17 18 1 17 27 1 18 31 1 19 20 1 19 29 1 20 30 1 21 25 1 21 28 1 23 26 2 32 24 -1 25 26 1 26 30 1 27 32 1 28 30 1 28 31 1 29 31 1 29 32 1', '32 34 H 15.12 -11.10 H 13.88 -13.37 C 23.34 -12.21 C 19.70 -9.01 C 16.39 -9.47 C 13.88 -9.35 C 13.47 -14.18 O 24.24 -14.88 O 10.33 -14.02 O 17.51 -7.32 O 12.10 -15.52 O 10.20 -12.90 C 22.87 -14.61 C 20.62 -11.67 C 21.06 -13.00 C 19.24 -11.40 C 11.40 -10.78 C 12.65 -10.06 C 15.12 -12.90 C 16.39 -12.21 C 15.42 -8.70 C 22.43 -13.28 C 18.79 -10.06 C 11.70 -14.18 C 16.82 -8.53 C 17.41 -9.81 C 11.40 -12.21 C 15.12 -10.06 C 13.88 -12.21 C 16.39 -10.78 C 13.88 -10.78 C 12.65 -12.90 28 1 -1 29 2 -2 3 22 1 4 23 1 30 5 -2 31 6 -1 32 7 -2 8 13 2 9 24 2 10 25 2 11 24 1 27 12 -2 13 22 1 14 15 1 14 16 2 15 22 2 16 23 1 17 18 1 17 27 1 18 31 1 19 20 1 19 29 1 20 30 1 21 25 1 21 28 1 23 26 2 32 24 -1 25 26 1 26 30 1 27 32 1 28 30 1 28 31 1 29 31 1 29 32 1', '32 34 H 15.12 -11.10 H 13.88 -13.37 C:10 23.34 -12.21 C:14 19.70 -9.01 C:26 16.39 -9.47 C:20 13.88 -9.35 C:24 13.47 -14.18 O 24.24 -14.88 O 10.33 -14.02 O 17.51 -7.32 O 12.10 -15.52 O 10.20 -12.90 C:195 22.87 -14.61 C:131 20.62 -11.67 C:148 21.06 -13.00 C:141 19.24 -11.40 C:27 11.40 -10.78 C:29 12.65 -10.06 C:20 15.12 -12.90 C:38 16.39 -12.21 C:37 15.42 -8.70 C:139 22.43 -13.28 C:140 18.79 -10.06 C:181 11.70 -14.18 C:208 16.82 -8.53 C:150 17.41 -9.81 C:70 11.40 -12.21 C:49 15.12 -10.06 C:40 13.88 -12.21 C:45 16.39 -10.78 C:36 13.88 -10.78 C:48 12.65 -12.90 28 1 -1 29 2 -2 3 22 1 4 23 1 30 5 -2 31 6 -1 32 7 -2 8 13 2 9 24 2 10 25 2 11 24 1 27 12 -2 13 22 1 14 15 1 14 16 2 15 22 2 16 23 1 17 18 1 17 27 1 18 31 1 19 20 1 19 29 1 20 30 1 21 25 1 21 28 1 23 26 2 32 24 -1 25 26 1 26 30 1 27 32 1 28 30 1 28 31 1 29 31 1 29 32 1', 'C25H34O5', 414.28, 'C+C', 'tt96_5745_4', 4178, '', '', '1', 47, 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
(16650, '', 'Jaspiferal E', 'Terpenoids', 'Sesterterpenoids', 'Isomalabaricanes', '[H][C@@:9]12[CH2:11][C:12](=O)[C:13](=[C:14]([CH3:18])[CH:15]=[CH:16][CH:17]=O)[C@@:8]1([CH3:30])[CH2:7][CH2:6][C@:5]3([H])[C@:10]2([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@:4]3([CH3:28])[C:29](=O)O', '[H][C@@]12CC(=O)C(=C(C)C=CC=O)[C@@]1(C)CC[C@]3([H])[C@]2(C)CC[C@@H](O)[C@]3(C)C(=O)O', '[H][C@@:49]12[CH2:37][C:207](=O)[C:153](=[C:137]([CH3:16])[CH:152]=[CH:132][CH:195]=O)[C@@:45]1([CH3:24])[CH2:38][CH2:20][C@:40]3([H])[C@:36]2([CH3:20])[CH2:29][CH2:27][C@@H:70](O)[C@:48]3([CH3:24])[C:180](=O)O', '29 31 H 15.62 -11.09 H 14.39 -13.36 C:18 19.74 -11.39 C:30 16.89 -9.46 C:19 14.39 -9.35 C:28 13.97 -14.17 O 23.87 -8.53 O 10.82 -14.02 O 17.99 -7.32 O 12.63 -15.51 O 10.68 -12.88 C:17 22.50 -8.21 C:16 21.57 -9.28 C:15 20.20 -9.01 C:2 11.89 -10.78 C:1 13.15 -10.06 C:6 15.62 -12.88 C:7 16.89 -12.19 C:11 15.92 -8.70 C:14 19.28 -10.06 C:29 12.21 -14.17 C:12 17.31 -8.53 C:13 17.90 -9.81 C:3 11.89 -12.19 C:9 15.62 -10.06 C:5 14.39 -12.19 C:8 16.89 -10.78 C:10 14.39 -10.78 C:4 13.15 -12.88 25 1 -1 26 2 -2 3 20 1 27 4 -2 28 5 -1 29 6 -2 7 12 2 8 21 2 9 22 2 10 21 1 24 11 -2 12 13 1 13 14 2 14 20 1 15 16 1 15 24 1 16 28 1 17 18 1 17 26 1 18 27 1 19 22 1 19 25 1 20 23 2 29 21 -1 22 23 1 23 27 1 24 29 1 25 27 1 25 28 1 26 28 1 26 29 1', '29 31 H 15.62 -11.09 H 14.39 -13.36 C 19.74 -11.39 C 16.89 -9.46 C 14.39 -9.35 C 13.97 -14.17 O 23.87 -8.53 O 10.82 -14.02 O 17.99 -7.32 O 12.63 -15.51 O 10.68 -12.88 C 22.50 -8.21 C 21.57 -9.28 C 20.20 -9.01 C 11.89 -10.78 C 13.15 -10.06 C 15.62 -12.88 C 16.89 -12.19 C 15.92 -8.70 C 19.28 -10.06 C 12.21 -14.17 C 17.31 -8.53 C 17.90 -9.81 C 11.89 -12.19 C 15.62 -10.06 C 14.39 -12.19 C 16.89 -10.78 C 14.39 -10.78 C 13.15 -12.88 25 1 -1 26 2 -2 3 20 1 27 4 -2 28 5 -1 29 6 -2 7 12 2 8 21 2 9 22 2 10 21 1 24 11 -2 12 13 1 13 14 2 14 20 1 15 16 1 15 24 1 16 28 1 17 18 1 17 26 1 18 27 1 19 22 1 19 25 1 20 23 2 29 21 -1 22 23 1 23 27 1 24 29 1 25 27 1 25 28 1 26 28 1 26 29 1', '29 31 H 15.62 -11.09 H 14.39 -13.36 C:16 19.74 -11.39 C:24 16.89 -9.46 C:20 14.39 -9.35 C:24 13.97 -14.17 O 23.87 -8.53 O 10.82 -14.02 O 17.99 -7.32 O 12.63 -15.51 O 10.68 -12.88 C:195 22.50 -8.21 C:132 21.57 -9.28 C:152 20.20 -9.01 C:27 11.89 -10.78 C:29 13.15 -10.06 C:20 15.62 -12.88 C:38 16.89 -12.19 C:37 15.92 -8.70 C:137 19.28 -10.06 C:180 12.21 -14.17 C:207 17.31 -8.53 C:153 17.90 -9.81 C:70 11.89 -12.19 C:49 15.62 -10.06 C:40 14.39 -12.19 C:45 16.89 -10.78 C:36 14.39 -10.78 C:48 13.15 -12.88 25 1 -1 26 2 -2 3 20 1 27 4 -2 28 5 -1 29 6 -2 7 12 2 8 21 2 9 22 2 10 21 1 24 11 -2 12 13 1 13 14 2 14 20 1 15 16 1 15 24 1 16 28 1 17 18 1 17 26 1 18 27 1 19 22 1 19 25 1 20 23 2 29 21 -1 22 23 1 23 27 1 24 29 1 25 27 1 25 28 1 26 28 1 26 29 1', 'C22H30O5', 374.248, 'C', 'tt96_5745_5', 4178, '', '', '1', 47, NULL, NULL),
(16651, '', 'Jaspiferal F', 'Terpenoids', 'Sesterterpenoids', 'Isomalabaricanes', '[H][C@@:9]12[CH2:11][C:12](=O)[C:13](=[C:14]([CH3:18])[CH:15]=[CH:16][CH:17]=O)[C@@:8]1([CH3:30])[CH2:7][CH2:6][C@:5]3([H])[C@:10]2([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@:4]3([CH3:28])[C:29](=O)O', '[H][C@@]12CC(=O)C(=C(C)C=CC=O)[C@@]1(C)CC[C@]3([H])[C@]2(C)CC[C@@H](O)[C@]3(C)C(=O)O', '[H][C@@:49]12[CH2:36][C:208](=O)[C:154](=[C:138]([CH3:14])[CH:152]=[CH:133][CH:194]=O)[C@@:45]1([CH3:26])[CH2:42][CH2:20][C@:40]3([H])[C@:36]2([CH3:20])[CH2:29][CH2:27][C@@H:70](O)[C@:48]3([CH3:24])[C:180](=O)O', '29 31 H 16.07 -11.10 H 14.83 -13.37 C:18 20.65 -9.01 C:30 17.34 -9.47 C:19 14.83 -9.35 C:28 14.42 -14.18 O 23.39 -13.28 O 11.28 -14.02 O 18.46 -7.32 O 13.05 -15.52 O 11.15 -12.90 C:17 22.01 -13.00 C:16 21.57 -11.67 C:15 20.19 -11.40 C:2 12.35 -10.78 C:1 13.60 -10.06 C:6 16.07 -12.90 C:7 17.34 -12.21 C:11 16.37 -8.70 C:14 19.74 -10.06 C:29 12.65 -14.18 C:12 17.77 -8.53 C:13 18.36 -9.81 C:3 12.35 -12.21 C:9 16.07 -10.06 C:5 14.83 -12.21 C:8 17.34 -10.78 C:10 14.83 -10.78 C:4 13.60 -12.90 25 1 -1 26 2 -2 3 20 1 27 4 -2 28 5 -1 29 6 -2 7 12 2 8 21 2 9 22 2 10 21 1 24 11 -2 12 13 1 13 14 2 14 20 1 15 16 1 15 24 1 16 28 1 17 18 1 17 26 1 18 27 1 19 22 1 19 25 1 20 23 2 29 21 -1 22 23 1 23 27 1 24 29 1 25 27 1 25 28 1 26 28 1 26 29 1', '29 31 H 16.07 -11.10 H 14.83 -13.37 C 20.65 -9.01 C 17.34 -9.47 C 14.83 -9.35 C 14.42 -14.18 O 23.39 -13.28 O 11.28 -14.02 O 18.46 -7.32 O 13.05 -15.52 O 11.15 -12.90 C 22.01 -13.00 C 21.57 -11.67 C 20.19 -11.40 C 12.35 -10.78 C 13.60 -10.06 C 16.07 -12.90 C 17.34 -12.21 C 16.37 -8.70 C 19.74 -10.06 C 12.65 -14.18 C 17.77 -8.53 C 18.36 -9.81 C 12.35 -12.21 C 16.07 -10.06 C 14.83 -12.21 C 17.34 -10.78 C 14.83 -10.78 C 13.60 -12.90 25 1 -1 26 2 -2 3 20 1 27 4 -2 28 5 -1 29 6 -2 7 12 2 8 21 2 9 22 2 10 21 1 24 11 -2 12 13 1 13 14 2 14 20 1 15 16 1 15 24 1 16 28 1 17 18 1 17 26 1 18 27 1 19 22 1 19 25 1 20 23 2 29 21 -1 22 23 1 23 27 1 24 29 1 25 27 1 25 28 1 26 28 1 26 29 1', '29 31 H 16.07 -11.10 H 14.83 -13.37 C:14 20.65 -9.01 C:26 17.34 -9.47 C:20 14.83 -9.35 C:24 14.42 -14.18 O 23.39 -13.28 O 11.28 -14.02 O 18.46 -7.32 O 13.05 -15.52 O 11.15 -12.90 C:194 22.01 -13.00 C:133 21.57 -11.67 C:152 20.19 -11.40 C:27 12.35 -10.78 C:29 13.60 -10.06 C:20 16.07 -12.90 C:42 17.34 -12.21 C:36 16.37 -8.70 C:138 19.74 -10.06 C:180 12.65 -14.18 C:208 17.77 -8.53 C:154 18.36 -9.81 C:70 12.35 -12.21 C:49 16.07 -10.06 C:40 14.83 -12.21 C:45 17.34 -10.78 C:36 14.83 -10.78 C:48 13.60 -12.90 25 1 -1 26 2 -2 3 20 1 27 4 -2 28 5 -1 29 6 -2 7 12 2 8 21 2 9 22 2 10 21 1 24 11 -2 12 13 1 13 14 2 14 20 1 15 16 1 15 24 1 16 28 1 17 18 1 17 26 1 18 27 1 19 22 1 19 25 1 20 23 2 29 21 -1 22 23 1 23 27 1 24 29 1 25 27 1 25 28 1 26 28 1 26 29 1', 'C22H30O5', 374.248, 'C+C', 'tt96_5745_6', 4178, '', '', '1', 47, NULL, NULL),
(16652, '', 'Jaspiferal G', 'Terpenoids', 'Sesterterpenoids', 'Isomalabaricanes', '[H][C@@:9]12[CH2:11][C:12](=O)[C:13](=[C:14]([CH3:18])[CH:15]=O)[C@@:8]1([CH3:30])[CH2:7][CH2:6][C@:5]3([H])[C@:10]2([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@:4]3([CH3:28])[C:29](=O)O', '[H][C@@]12CC(=O)C(=C(C)C=O)[C@@]1(C)CC[C@]3([H])[C@]2(C)CC[C@@H](O)[C@]3(C)C(=O)O', '[H][C@@:50]12[CH2:35][C:209](=O)[C:159](=[C:137]([CH3:11])[CH:195]=O)[C@@:45]1([CH3:28])[CH2:43][CH2:21][C@:41]3([H])[C@:36]2([CH3:20])[CH2:29][CH2:27][C@@H:70](O)[C@:48]3([CH3:24])[C:180](=O)O', '27 29 H 16.97 -11.10 H 15.73 -13.37 C:18 21.55 -9.01 C:30 18.24 -9.47 C:19 15.73 -9.35 C:28 15.32 -14.18 O 22.47 -11.67 O 12.18 -14.02 O 19.36 -7.32 O 13.95 -15.52 O 12.05 -12.90 C:15 21.09 -11.40 C:2 13.25 -10.78 C:1 14.50 -10.06 C:6 16.97 -12.90 C:7 18.24 -12.21 C:11 17.27 -8.70 C:14 20.64 -10.06 C:29 13.55 -14.18 C:12 18.67 -8.53 C:13 19.26 -9.81 C:3 13.25 -12.21 C:9 16.97 -10.06 C:5 15.73 -12.21 C:8 18.24 -10.78 C:10 15.73 -10.78 C:4 14.50 -12.90 23 1 -1 24 2 -2 3 18 1 25 4 -2 26 5 -1 27 6 -2 7 12 2 8 19 2 9 20 2 10 19 1 22 11 -2 12 18 1 13 14 1 13 22 1 14 26 1 15 16 1 15 24 1 16 25 1 17 20 1 17 23 1 18 21 2 27 19 -1 20 21 1 21 25 1 22 27 1 23 25 1 23 26 1 24 26 1 24 27 1', '27 29 H 16.97 -11.10 H 15.73 -13.37 C 21.55 -9.01 C 18.24 -9.47 C 15.73 -9.35 C 15.32 -14.18 O 22.47 -11.67 O 12.18 -14.02 O 19.36 -7.32 O 13.95 -15.52 O 12.05 -12.90 C 21.09 -11.40 C 13.25 -10.78 C 14.50 -10.06 C 16.97 -12.90 C 18.24 -12.21 C 17.27 -8.70 C 20.64 -10.06 C 13.55 -14.18 C 18.67 -8.53 C 19.26 -9.81 C 13.25 -12.21 C 16.97 -10.06 C 15.73 -12.21 C 18.24 -10.78 C 15.73 -10.78 C 14.50 -12.90 23 1 -1 24 2 -2 3 18 1 25 4 -2 26 5 -1 27 6 -2 7 12 2 8 19 2 9 20 2 10 19 1 22 11 -2 12 18 1 13 14 1 13 22 1 14 26 1 15 16 1 15 24 1 16 25 1 17 20 1 17 23 1 18 21 2 27 19 -1 20 21 1 21 25 1 22 27 1 23 25 1 23 26 1 24 26 1 24 27 1', '27 29 H 16.97 -11.10 H 15.73 -13.37 C:11 21.55 -9.01 C:28 18.24 -9.47 C:20 15.73 -9.35 C:24 15.32 -14.18 O 22.47 -11.67 O 12.18 -14.02 O 19.36 -7.32 O 13.95 -15.52 O 12.05 -12.90 C:195 21.09 -11.40 C:27 13.25 -10.78 C:29 14.50 -10.06 C:21 16.97 -12.90 C:43 18.24 -12.21 C:35 17.27 -8.70 C:137 20.64 -10.06 C:180 13.55 -14.18 C:209 18.67 -8.53 C:159 19.26 -9.81 C:70 13.25 -12.21 C:50 16.97 -10.06 C:41 15.73 -12.21 C:45 18.24 -10.78 C:36 15.73 -10.78 C:48 14.50 -12.90 23 1 -1 24 2 -2 3 18 1 25 4 -2 26 5 -1 27 6 -2 7 12 2 8 19 2 9 20 2 10 19 1 22 11 -2 12 18 1 13 14 1 13 22 1 14 26 1 15 16 1 15 24 1 16 25 1 17 20 1 17 23 1 18 21 2 27 19 -1 20 21 1 21 25 1 22 27 1 23 25 1 23 26 1 24 26 1 24 27 1', 'C20H28O5', 348.227, 'C', 'tt96_5745_7', 4178, '', '', '1', 47, NULL, NULL),
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