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
(4349, '', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([c:2]3[cH:3][c:4](=O)[c:10]2[cH:5][cH:6][c:7]1[cH:7001][cH:7002][cH:7003][cH:7004][c:8]1[c:9]2o3)[cH:102][c:103]4O[CH3:103001]', 'COc4ccc(c3cc(=O)c2ccc1ccccc1c2o3)cc4OC', '[CH3:56]O[c:152]4[cH:111][cH:112][c:124]([c:162]3[cH:107][c:178](=O)[c:124]2[cH:121][cH:129][c:136]1[cH:128][cH:127][cH:125][cH:122][c:120]1[c:153]2o3)[cH:109][c:149]4O[CH3:56]', '25 28 C:104001 19.40 -7.80 C:103001 16.97 -5.00 O 12.11 -13.41 C:106 15.76 -9.90 C:105 16.97 -9.21 C:6 8.47 -11.30 C:102 14.55 -7.81 C:3 13.33 -11.30 C:8 9.69 -9.21 O 18.18 -7.10 O 15.76 -5.70 O 12.11 -9.21 C:7 8.47 -9.90 C:5 9.69 -12.00 C:101 14.55 -9.21 C:104 16.97 -7.81 C:103 15.76 -7.10 C:2 13.33 -9.90 C:4 12.11 -12.00 C:9 10.90 -9.90 C:10 10.90 -11.30 C:7004 9.70 -7.81 C:7003 8.50 -7.10 C:7002 7.28 -7.79 C:7001 7.27 -9.19 1 10 1 2 11 1 3 19 2 4 5 1 4 15 2 5 16 2 6 13 1 6 14 2 7 15 1 7 17 2 8 18 2 8 19 1 9 13 2 9 20 1 10 16 1 11 17 1 12 18 1 12 20 1 14 21 1 15 18 1 16 17 1 19 21 1 20 21 2 22 23 2 23 24 1 24 25 2 13 25 1 9 22 1', '25 28 C 19.40 -7.80 C 16.97 -5.00 O 12.11 -13.41 C 15.76 -9.90 C 16.97 -9.21 C 8.47 -11.30 C 14.55 -7.81 C 13.33 -11.30 C 9.69 -9.21 O 18.18 -7.10 O 15.76 -5.70 O 12.11 -9.21 C 8.47 -9.90 C 9.69 -12.00 C 14.55 -9.21 C 16.97 -7.81 C 15.76 -7.10 C 13.33 -9.90 C 12.11 -12.00 C 10.90 -9.90 C 10.90 -11.30 C 9.70 -7.81 C 8.50 -7.10 C 7.28 -7.79 C 7.27 -9.19 1 10 1 2 11 1 3 19 2 4 5 1 4 15 2 5 16 2 6 13 1 6 14 2 7 15 1 7 17 2 8 18 2 8 19 1 9 13 2 9 20 1 10 16 1 11 17 1 12 18 1 12 20 1 14 21 1 15 18 1 16 17 1 19 21 1 20 21 2 22 23 2 23 24 1 24 25 2 13 25 1 9 22 1', '25 28 C:56 19.40 -7.80 C:56 16.97 -5.00 O 12.11 -13.41 C:112 15.76 -9.90 C:111 16.97 -9.21 C:129 8.47 -11.30 C:109 14.55 -7.81 C:107 13.33 -11.30 C:120 9.69 -9.21 O 18.18 -7.10 O 15.76 -5.70 O 12.11 -9.21 C:136 8.47 -9.90 C:121 9.69 -12.00 C:124 14.55 -9.21 C:152 16.97 -7.81 C:149 15.76 -7.10 C:162 13.33 -9.90 C:178 12.11 -12.00 C:153 10.90 -9.90 C:124 10.90 -11.30 C:122 9.70 -7.81 C:125 8.50 -7.10 C:127 7.28 -7.79 C:128 7.27 -9.19 1 10 1 2 11 1 3 19 2 4 5 1 4 15 2 5 16 2 6 13 1 6 14 2 7 15 1 7 17 2 8 18 2 8 19 1 9 13 2 9 20 1 10 16 1 11 17 1 12 18 1 12 20 1 14 21 1 15 18 1 16 17 1 19 21 1 20 21 2 22 23 2 23 24 1 24 25 2 13 25 1 9 22 1', 'C21H16O4', 332.222, 'C', 'Fv-3.278', 1740, '', '', '3', 1, NULL, NULL),
(4350, '', '', 'Flavonoids', 'Flavonoids', 'Flavones', 'O=[c:4]2[cH:3][c:2]([c:101]1[cH:106][c:105](O)[c:104](O)[c:103](O)[cH:102]1)o[c:9]3[cH:8][c:7](O)[cH:6][cH:5][c:10]23', 'O=c2cc(c1cc(O)c(O)c(O)c1)oc3cc(O)ccc23', 'O=[c:177]2[cH:105][c:163]([c:121]1[cH:106][c:147](O)[c:138](O)[c:147](O)[cH:106]1)o[c:158]3[cH:103][c:163](O)[cH:115][cH:127][c:116]23', '21 23 O 12.11 -13.41 O 7.26 -9.21 O 15.75 -5.70 C:106 15.75 -9.90 C:105 16.96 -9.21 C:6 8.47 -11.30 C:102 14.55 -7.81 C:3 13.33 -11.30 C:8 9.69 -9.21 O 18.17 -7.10 O 12.11 -9.21 C:7 8.47 -9.90 C:103 15.75 -7.10 C:5 9.69 -12.00 C:101 14.55 -9.21 C:104 16.96 -7.81 C:2 13.33 -9.90 C:4 12.11 -12.00 C:9 10.90 -9.90 C:10 10.90 -11.30 O 18.17 -9.92 1 18 2 2 12 1 3 13 1 4 5 1 4 15 2 5 16 2 6 12 2 6 14 1 7 13 2 7 15 1 8 17 2 8 18 1 9 12 1 9 19 2 10 16 1 11 17 1 11 19 1 13 16 1 14 20 2 15 17 1 18 20 1 19 20 1 5 21 1', '21 23 O 12.11 -13.41 O 7.26 -9.21 O 15.75 -5.70 C 15.75 -9.90 C 16.96 -9.21 C 8.47 -11.30 C 14.55 -7.81 C 13.33 -11.30 C 9.69 -9.21 O 18.17 -7.10 O 12.11 -9.21 C 8.47 -9.90 C 15.75 -7.10 C 9.69 -12.00 C 14.55 -9.21 C 16.96 -7.81 C 13.33 -9.90 C 12.11 -12.00 C 10.90 -9.90 C 10.90 -11.30 O 18.17 -9.92 1 18 2 2 12 1 3 13 1 4 5 1 4 15 2 5 16 2 6 12 2 6 14 1 7 13 2 7 15 1 8 17 2 8 18 1 9 12 1 9 19 2 10 16 1 11 17 1 11 19 1 13 16 1 14 20 2 15 17 1 18 20 1 19 20 1 5 21 1', '21 23 O 12.11 -13.41 O 7.26 -9.21 O 15.75 -5.70 C:106 15.75 -9.90 C:147 16.96 -9.21 C:115 8.47 -11.30 C:106 14.55 -7.81 C:105 13.33 -11.30 C:103 9.69 -9.21 O 18.17 -7.10 O 12.11 -9.21 C:163 8.47 -9.90 C:147 15.75 -7.10 C:127 9.69 -12.00 C:121 14.55 -9.21 C:138 16.96 -7.81 C:163 13.33 -9.90 C:177 12.11 -12.00 C:158 10.90 -9.90 C:116 10.90 -11.30 O 18.17 -9.92 1 18 2 2 12 1 3 13 1 4 5 1 4 15 2 5 16 2 6 12 2 6 14 1 7 13 2 7 15 1 8 17 2 8 18 1 9 12 1 9 19 2 10 16 1 11 17 1 11 19 1 13 16 1 14 20 2 15 17 1 18 20 1 19 20 1 5 21 1', 'C15H10O6', 286.157, 'D', 'Fv-3.279', 562, '', '', '3', 1, NULL, NULL),
(4351, '', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:105001]O[c:105]3[cH:106][c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[cH:5][cH:6][c:7](O)[cH:8][c:9]1o2)[cH:102][c:103](O[CH3:103001])[c:104]3O[CH3:104001]', 'COc3cc(c2cc(=O)c1ccc(O)cc1o2)cc(OC)c3OC', '[CH3:60]O[c:153]3[cH:104][c:127]([c:162]2[cH:107][c:177](=O)[c:116]1[cH:127][cH:115][c:163](O)[cH:104][c:158]1o2)[cH:104][c:153](O[CH3:60])[c:141]3O[CH3:56]', '24 26 C:104001 19.40 -7.80 O 12.11 -13.41 O 7.26 -9.21 O 15.76 -5.70 C:106 15.76 -9.90 C:105 16.97 -9.21 C:6 8.47 -11.30 C:102 14.56 -7.81 C:3 13.33 -11.30 C:8 9.69 -9.21 O 18.18 -7.10 O 12.11 -9.21 C:7 8.47 -9.90 C:103 15.76 -7.10 C:5 9.69 -12.00 C:101 14.56 -9.21 C:104 16.97 -7.81 C:2 13.33 -9.90 C:4 12.11 -12.00 C:9 10.90 -9.90 C:10 10.90 -11.30 C:103001 16.97 -5.00 O 18.18 -9.92 C:105001 18.17 -11.32 1 11 1 2 19 2 3 13 1 4 14 1 5 6 1 5 16 2 6 17 2 7 13 2 7 15 1 8 14 2 8 16 1 9 18 2 9 19 1 10 13 1 10 20 2 11 17 1 12 18 1 12 20 1 14 17 1 15 21 2 16 18 1 19 21 1 20 21 1 4 22 1 6 23 1 23 24 1', '24 26 C 19.40 -7.80 O 12.11 -13.41 O 7.26 -9.21 O 15.76 -5.70 C 15.76 -9.90 C 16.97 -9.21 C 8.47 -11.30 C 14.56 -7.81 C 13.33 -11.30 C 9.69 -9.21 O 18.18 -7.10 O 12.11 -9.21 C 8.47 -9.90 C 15.76 -7.10 C 9.69 -12.00 C 14.56 -9.21 C 16.97 -7.81 C 13.33 -9.90 C 12.11 -12.00 C 10.90 -9.90 C 10.90 -11.30 C 16.97 -5.00 O 18.18 -9.92 C 18.17 -11.32 1 11 1 2 19 2 3 13 1 4 14 1 5 6 1 5 16 2 6 17 2 7 13 2 7 15 1 8 14 2 8 16 1 9 18 2 9 19 1 10 13 1 10 20 2 11 17 1 12 18 1 12 20 1 14 17 1 15 21 2 16 18 1 19 21 1 20 21 1 4 22 1 6 23 1 23 24 1', '24 26 C:56 19.40 -7.80 O 12.11 -13.41 O 7.26 -9.21 O 15.76 -5.70 C:104 15.76 -9.90 C:153 16.97 -9.21 C:115 8.47 -11.30 C:104 14.56 -7.81 C:107 13.33 -11.30 C:104 9.69 -9.21 O 18.18 -7.10 O 12.11 -9.21 C:163 8.47 -9.90 C:153 15.76 -7.10 C:127 9.69 -12.00 C:127 14.56 -9.21 C:141 16.97 -7.81 C:162 13.33 -9.90 C:177 12.11 -12.00 C:158 10.90 -9.90 C:116 10.90 -11.30 C:60 16.97 -5.00 O 18.18 -9.92 C:60 18.17 -11.32 1 11 1 2 19 2 3 13 1 4 14 1 5 6 1 5 16 2 6 17 2 7 13 2 7 15 1 8 14 2 8 16 1 9 18 2 9 19 1 10 13 1 10 20 2 11 17 1 12 18 1 12 20 1 14 17 1 15 21 2 16 18 1 19 21 1 20 21 1 4 22 1 6 23 1 23 24 1', 'C18H16O6', 328.189, 'D', 'Fv-3.280', 562, '', '', '3', 1, NULL, NULL),
(4352, '', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:103001]O[c:103]3[cH:104][c:105](O[CH3:105001])[c:106](O[CH3:106001])[c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[cH:5][cH:6][c:7](O)[cH:8][c:9]1o2)[c:102]3O[CH3:102001]', 'COc3cc(OC)c(OC)c(c2cc(=O)c1ccc(O)cc1o2)c3OC', '[CH3:61]O[c:149]3[cH:113][c:141](O[CH3:9999])[c:140](O[CH3:9999])[c:102]([c:160]2[cH:113][c:176](=O)[c:123]1[cH:125][cH:125][c:134](O)[cH:118][c:156]1o2)[c:140]3O[CH3:56]', '26 28 C:103001 19.83 -6.96 C:105001 21.03 -13.28 C:102001 16.20 -7.67 C:106001 17.39 -13.95 O 14.97 -15.37 O 10.12 -11.17 C:6 11.33 -13.26 C:5 12.55 -13.96 C:104 19.83 -9.77 C:3 16.19 -13.26 C:8 12.55 -11.17 O 18.62 -7.66 O 21.04 -11.88 O 16.20 -9.07 O 18.62 -13.26 O 14.97 -11.17 C:7 11.33 -11.86 C:103 18.62 -9.06 C:105 19.83 -11.17 C:2 16.19 -11.86 C:102 17.42 -9.77 C:106 18.62 -11.86 C:101 17.42 -11.17 C:4 14.97 -13.96 C:9 13.76 -11.86 C:10 13.76 -13.26 1 12 1 2 13 1 3 14 1 4 15 1 5 24 2 6 17 1 7 8 1 7 17 2 8 26 2 9 18 1 9 19 2 10 20 2 10 24 1 11 17 1 11 25 2 12 18 1 13 19 1 14 21 1 15 22 1 16 20 1 16 25 1 18 21 2 19 22 1 20 23 1 21 23 1 22 23 2 24 26 1 25 26 1', '26 28 C 19.83 -6.96 C 21.03 -13.28 C 16.20 -7.67 C 17.39 -13.95 O 14.97 -15.37 O 10.12 -11.17 C 11.33 -13.26 C 12.55 -13.96 C 19.83 -9.77 C 16.19 -13.26 C 12.55 -11.17 O 18.62 -7.66 O 21.04 -11.88 O 16.20 -9.07 O 18.62 -13.26 O 14.97 -11.17 C 11.33 -11.86 C 18.62 -9.06 C 19.83 -11.17 C 16.19 -11.86 C 17.42 -9.77 C 18.62 -11.86 C 17.42 -11.17 C 14.97 -13.96 C 13.76 -11.86 C 13.76 -13.26 1 12 1 2 13 1 3 14 1 4 15 1 5 24 2 6 17 1 7 8 1 7 17 2 8 26 2 9 18 1 9 19 2 10 20 2 10 24 1 11 17 1 11 25 2 12 18 1 13 19 1 14 21 1 15 22 1 16 20 1 16 25 1 18 21 2 19 22 1 20 23 1 21 23 1 22 23 2 24 26 1 25 26 1', '26 28 C:61 19.83 -6.96 C 21.03 -13.28 C:56 16.20 -7.67 C 17.39 -13.95 O 14.97 -15.37 O 10.12 -11.17 C:125 11.33 -13.26 C:125 12.55 -13.96 C:113 19.83 -9.77 C:113 16.19 -13.26 C:118 12.55 -11.17 O 18.62 -7.66 O 21.04 -11.88 O 16.20 -9.07 O 18.62 -13.26 O 14.97 -11.17 C:134 11.33 -11.86 C:149 18.62 -9.06 C:141 19.83 -11.17 C:160 16.19 -11.86 C:140 17.42 -9.77 C:140 18.62 -11.86 C:102 17.42 -11.17 C:176 14.97 -13.96 C:156 13.76 -11.86 C:123 13.76 -13.26 1 12 1 2 13 1 3 14 1 4 15 1 5 24 2 6 17 1 7 8 1 7 17 2 8 26 2 9 18 1 9 19 2 10 20 2 10 24 1 11 17 1 11 25 2 12 18 1 13 19 1 14 21 1 15 22 1 16 20 1 16 25 1 18 21 2 19 22 1 20 23 1 21 23 1 22 23 2 24 26 1 25 26 1', 'C19H18O7', 358.199, 'D', 'Fv-3.281', 1383, '', '', '3', 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
(4367, '', 'Peonidin-3-O-sambubioside', 'Flavonoids', 'Anthocyanidins', '', '[CH3:103001]O[c:103]5[cH:102][c:101]([c:2]2[o+][c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[cH:4][c:3]2O[C@@H:201]3O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]3O[C@@H:301]4O[CH2:305][C@@H:304](O)[C@H:303](O)[C@H:302]4O)[cH:106][cH:105][c:104]5O', 'COc5cc(c2oc1cc(O)cc(O)c1cc2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)ccc5O', '[CH3:57]O[c:150]5[cH:115][c:121]([c:164]2[o+][c:158]1[cH:95][c:171](O)[cH:103][c:159](O)[c:113]1[cH:137][c:145]2O[C@@H:102]3O[C@H:79]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:82]3O[C@@H:105]4O[CH2:67][C@@H:71](O)[C@H:78](O)[C@H:76]4O)[cH:130][cH:118][c:157]5O', '42 46 C:103001 17.28 -1.75 O 11.22 -12.25 O 7.58 -5.95 O 10.03 -10.16 O 18.49 -3.85 O 22.14 -12.95 O 22.14 -10.16 O 14.85 -14.35 O 19.71 -8.76 O 17.28 -12.95 C:6 8.79 -8.06 C:106 16.07 -6.65 C:102 14.86 -4.55 C:8 10.02 -5.95 C:4 12.44 -8.76 C:206 12.44 -12.95 C:305 19.71 -12.95 O 16.07 -2.45 O 18.49 -12.26 O 14.85 -8.76 O 13.65 -10.86 O 17.28 -10.16 O+ 12.44 -5.95 C:7 8.79 -6.65 C:105 17.28 -5.95 C:5 10.02 -8.76 C:101 14.86 -5.95 C:104 17.28 -4.55 C:103 16.07 -3.85 C:3 13.65 -8.06 C:2 13.65 -6.65 C:9 11.23 -6.65 C:10 11.23 -8.06 C:304 20.92 -12.26 C:303 20.93 -10.86 C:204 14.85 -12.95 C:302 19.71 -10.16 C:203 16.06 -12.26 C:205 13.65 -12.26 C:301 18.49 -10.86 C:201 14.85 -10.16 C:202 16.07 -10.86 1 18 1 2 16 1 3 24 1 4 26 1 5 28 1 34 6 -2 35 7 -1 36 8 -2 37 9 -2 38 10 -1 11 24 2 11 26 1 12 25 1 12 27 2 13 27 1 13 29 2 14 24 1 14 32 2 15 30 2 15 33 1 39 16 -1 17 19 1 17 34 1 18 29 1 19 40 1 20 30 1 41 20 -1 21 39 1 21 41 1 40 22 -1 42 22 -2 23 31 2 23 32 1 25 28 2 26 33 2 27 31 1 28 29 1 30 31 1 32 33 1 34 35 1 35 37 1 36 38 1 36 39 1 37 40 1 38 42 1 41 42 1', '42 46 C 17.28 -1.75 O 11.22 -12.25 O 7.58 -5.95 O 10.03 -10.16 O 18.49 -3.85 O 22.14 -12.95 O 22.14 -10.16 O 14.85 -14.35 O 19.71 -8.76 O 17.28 -12.95 C 8.79 -8.06 C 16.07 -6.65 C 14.86 -4.55 C 10.02 -5.95 C 12.44 -8.76 C 12.44 -12.95 C 19.71 -12.95 O 16.07 -2.45 O 18.49 -12.26 O 14.85 -8.76 O 13.65 -10.86 O 17.28 -10.16 O+ 12.44 -5.95 C 8.79 -6.65 C 17.28 -5.95 C 10.02 -8.76 C 14.86 -5.95 C 17.28 -4.55 C 16.07 -3.85 C 13.65 -8.06 C 13.65 -6.65 C 11.23 -6.65 C 11.23 -8.06 C 20.92 -12.26 C 20.93 -10.86 C 14.85 -12.95 C 19.71 -10.16 C 16.06 -12.26 C 13.65 -12.26 C 18.49 -10.86 C 14.85 -10.16 C 16.07 -10.86 1 18 1 2 16 1 3 24 1 4 26 1 5 28 1 34 6 -2 35 7 -1 36 8 -2 37 9 -2 38 10 -1 11 24 2 11 26 1 12 25 1 12 27 2 13 27 1 13 29 2 14 24 1 14 32 2 15 30 2 15 33 1 39 16 -1 17 19 1 17 34 1 18 29 1 19 40 1 20 30 1 41 20 -1 21 39 1 21 41 1 40 22 -1 42 22 -2 23 31 2 23 32 1 25 28 2 26 33 2 27 31 1 28 29 1 30 31 1 32 33 1 34 35 1 35 37 1 36 38 1 36 39 1 37 40 1 38 42 1 41 42 1', '42 46 C:57 17.28 -1.75 O 11.22 -12.25 O 7.58 -5.95 O 10.03 -10.16 O 18.49 -3.85 O 22.14 -12.95 O 22.14 -10.16 O 14.85 -14.35 O 19.71 -8.76 O 17.28 -12.95 C:103 8.79 -8.06 C:130 16.07 -6.65 C:115 14.86 -4.55 C:95 10.02 -5.95 C:137 12.44 -8.76 C:62 12.44 -12.95 C:67 19.71 -12.95 O 16.07 -2.45 O 18.49 -12.26 O 14.85 -8.76 O 13.65 -10.86 O 17.28 -10.16 O+ 12.44 -5.95 C:171 8.79 -6.65 C:118 17.28 -5.95 C:159 10.02 -8.76 C:121 14.86 -5.95 C:157 17.28 -4.55 C:150 16.07 -3.85 C:145 13.65 -8.06 C:164 13.65 -6.65 C:158 11.23 -6.65 C:113 11.23 -8.06 C:71 20.92 -12.26 C:78 20.93 -10.86 C:71 14.85 -12.95 C:76 19.71 -10.16 C:78 16.06 -12.26 C:79 13.65 -12.26 C:105 18.49 -10.86 C:102 14.85 -10.16 C:82 16.07 -10.86 1 18 1 2 16 1 3 24 1 4 26 1 5 28 1 34 6 -2 35 7 -1 36 8 -2 37 9 -2 38 10 -1 11 24 2 11 26 1 12 25 1 12 27 2 13 27 1 13 29 2 14 24 1 14 32 2 15 30 2 15 33 1 39 16 -1 17 19 1 17 34 1 18 29 1 19 40 1 20 30 1 41 20 -1 21 39 1 21 41 1 40 22 -1 42 22 -2 23 31 2 23 32 1 25 28 2 26 33 2 27 31 1 28 29 1 30 31 1 32 33 1 34 35 1 35 37 1 36 38 1 36 39 1 37 40 1 38 42 1 41 42 1', 'C27H31O15', 595.28, 'M', 'ph_52_1693_4', 284, '', '', '1', 1, NULL, NULL),
(4368, '', '(E)-3-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,4,6-trihydroxybenzophenone', 'Aromatics', 'Benzophenones', '', '[CH2:14]=[C:13]([CH3:13001])[C@H:12](O)[CH2:11][CH2:10][C:9]([CH3:9001])=[CH:8][CH2:7][c:3]2[c:4](O)[cH:5][c:6](O)[c:1]([C:107](=O)[c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[c:2]2O', 'C=C(C)[C@H](O)CCC(C)=CCc2c(O)cc(O)c(C(=O)c1ccccc1)c2O', '[CH2:111]=[C:147]([CH3:16])[C@H:76](O)[CH2:33][CH2:36][C:138]([CH3:18])=[CH:122][CH2:22][c:107]2[c:163](O)[cH:95][c:160](O)[c:105]([C:198](=O)[c:140]1[cH:128][cH:129][cH:132][cH:129][cH:128]1)[c:161]2O', '28 29 C:14 9.51 -15.34 C:13001 8.30 -13.24 C:9001 14.36 -15.34 O 18.00 -9.04 O 19.21 -15.34 O 21.63 -11.14 O 16.79 -11.14 O 10.72 -11.84 C:8 15.57 -13.24 C:104 22.85 -7.64 C:103 21.63 -6.94 C:105 22.85 -9.04 C:102 20.42 -7.64 C:106 21.63 -9.74 C:5 20.42 -13.24 C:7 16.79 -13.94 C:10 13.15 -13.24 C:11 11.94 -13.94 C:13 9.51 -13.94 C:9 14.36 -13.94 C:107 19.21 -9.74 C:4 19.21 -13.94 C:6 20.42 -11.84 C:101 20.42 -9.04 C:2 18.00 -11.84 C:3 18.00 -13.24 C:1 19.21 -11.14 C:12 10.72 -13.24 1 19 2 2 19 1 3 20 1 4 21 2 5 22 1 6 23 1 7 25 1 28 8 -2 9 16 1 9 20 2 10 11 1 10 12 2 11 13 2 12 14 1 13 24 1 14 24 2 15 22 2 15 23 1 16 26 1 17 18 1 17 20 1 18 28 1 19 28 1 21 24 1 21 27 1 22 26 1 23 27 2 25 26 2 25 27 1', '28 29 C 9.51 -15.34 C 8.30 -13.24 C 14.36 -15.34 O 18.00 -9.04 O 19.21 -15.34 O 21.63 -11.14 O 16.79 -11.14 O 10.72 -11.84 C 15.57 -13.24 C 22.85 -7.64 C 21.63 -6.94 C 22.85 -9.04 C 20.42 -7.64 C 21.63 -9.74 C 20.42 -13.24 C 16.79 -13.94 C 13.15 -13.24 C 11.94 -13.94 C 9.51 -13.94 C 14.36 -13.94 C 19.21 -9.74 C 19.21 -13.94 C 20.42 -11.84 C 20.42 -9.04 C 18.00 -11.84 C 18.00 -13.24 C 19.21 -11.14 C 10.72 -13.24 1 19 2 2 19 1 3 20 1 4 21 2 5 22 1 6 23 1 7 25 1 28 8 -2 9 16 1 9 20 2 10 11 1 10 12 2 11 13 2 12 14 1 13 24 1 14 24 2 15 22 2 15 23 1 16 26 1 17 18 1 17 20 1 18 28 1 19 28 1 21 24 1 21 27 1 22 26 1 23 27 2 25 26 2 25 27 1', '28 29 C:111 9.51 -15.34 C:16 8.30 -13.24 C:18 14.36 -15.34 O 18.00 -9.04 O 19.21 -15.34 O 21.63 -11.14 O 16.79 -11.14 O 10.72 -11.84 C:122 15.57 -13.24 C:132 22.85 -7.64 C:129 21.63 -6.94 C:129 22.85 -9.04 C:128 20.42 -7.64 C:128 21.63 -9.74 C:95 20.42 -13.24 C:22 16.79 -13.94 C:36 13.15 -13.24 C:33 11.94 -13.94 C:147 9.51 -13.94 C:138 14.36 -13.94 C:198 19.21 -9.74 C:163 19.21 -13.94 C:160 20.42 -11.84 C:140 20.42 -9.04 C:161 18.00 -11.84 C:107 18.00 -13.24 C:105 19.21 -11.14 C:76 10.72 -13.24 1 19 2 2 19 1 3 20 1 4 21 2 5 22 1 6 23 1 7 25 1 28 8 -2 9 16 1 9 20 2 10 11 1 10 12 2 11 13 2 12 14 1 13 24 1 14 24 2 15 22 2 15 23 1 16 26 1 17 18 1 17 20 1 18 28 1 19 28 1 21 24 1 21 27 1 22 26 1 23 27 2 25 26 2 25 27 1', 'C23H26O5', 382.243, 'C', 'np06_410_2', 1779, '', '', '1', 1, NULL, NULL),
(4369, '', '3-geranyl-2,4,6-trihydroxybenzophenone', 'Aromatics', 'Benzophenones', '', '[CH3:13001][C:13]([CH3:14])=[CH:12][CH2:11][CH2:10][C:9]([CH3:9001])=[CH:8][CH2:7][c:3]2[c:4](O)[cH:5][c:6](O)[c:1]([C:107](=O)[c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[c:2]2O', 'CC(C)=CCCC(C)=CCc2c(O)cc(O)c(C(=O)c1ccccc1)c2O', '[CH3:26][C:132]([CH3:18])=[CH:124][CH2:27][CH2:40][C:139]([CH3:16])=[CH:122][CH2:22][c:107]2[c:163](O)[cH:96][c:160](O)[c:105]([C:198](=O)[c:141]1[cH:129][cH:128][cH:132][cH:128][cH:129]1)[c:161]2O', '27 28 C:14 8.78 -12.26 C:13001 7.57 -10.16 C:9001 13.63 -12.26 O 17.27 -5.96 O 18.48 -12.26 O 20.90 -8.06 O 16.06 -8.06 C:8 14.84 -10.16 C:104 22.12 -4.56 C:103 20.90 -3.86 C:105 22.12 -5.96 C:102 19.69 -4.56 C:106 20.90 -6.66 C:5 19.69 -10.16 C:7 16.06 -10.86 C:10 12.42 -10.16 C:11 11.21 -10.86 C:13 8.78 -10.86 C:9 13.63 -10.86 C:107 18.48 -6.66 C:4 18.48 -10.86 C:6 19.69 -8.76 C:101 19.69 -5.96 C:2 17.27 -8.76 C:3 17.27 -10.16 C:1 18.48 -8.06 C:12 9.99 -10.16 1 18 1 2 18 1 3 19 1 4 20 2 5 21 1 6 22 1 7 24 1 8 15 1 8 19 2 9 10 1 9 11 2 10 12 2 11 13 1 12 23 1 13 23 2 14 21 2 14 22 1 15 25 1 16 17 1 16 19 1 17 27 1 18 27 2 20 23 1 20 26 1 21 25 1 22 26 2 24 25 2 24 26 1', '27 28 C 8.78 -12.26 C 7.57 -10.16 C 13.63 -12.26 O 17.27 -5.96 O 18.48 -12.26 O 20.90 -8.06 O 16.06 -8.06 C 14.84 -10.16 C 22.12 -4.56 C 20.90 -3.86 C 22.12 -5.96 C 19.69 -4.56 C 20.90 -6.66 C 19.69 -10.16 C 16.06 -10.86 C 12.42 -10.16 C 11.21 -10.86 C 8.78 -10.86 C 13.63 -10.86 C 18.48 -6.66 C 18.48 -10.86 C 19.69 -8.76 C 19.69 -5.96 C 17.27 -8.76 C 17.27 -10.16 C 18.48 -8.06 C 9.99 -10.16 1 18 1 2 18 1 3 19 1 4 20 2 5 21 1 6 22 1 7 24 1 8 15 1 8 19 2 9 10 1 9 11 2 10 12 2 11 13 1 12 23 1 13 23 2 14 21 2 14 22 1 15 25 1 16 17 1 16 19 1 17 27 1 18 27 2 20 23 1 20 26 1 21 25 1 22 26 2 24 25 2 24 26 1', '27 28 C:18 8.78 -12.26 C:26 7.57 -10.16 C:16 13.63 -12.26 O 17.27 -5.96 O 18.48 -12.26 O 20.90 -8.06 O 16.06 -8.06 C:122 14.84 -10.16 C:132 22.12 -4.56 C:128 20.90 -3.86 C:128 22.12 -5.96 C:129 19.69 -4.56 C:129 20.90 -6.66 C:96 19.69 -10.16 C:22 16.06 -10.86 C:40 12.42 -10.16 C:27 11.21 -10.86 C:132 8.78 -10.86 C:139 13.63 -10.86 C:198 18.48 -6.66 C:163 18.48 -10.86 C:160 19.69 -8.76 C:141 19.69 -5.96 C:161 17.27 -8.76 C:107 17.27 -10.16 C:105 18.48 -8.06 C:124 9.99 -10.16 1 18 1 2 18 1 3 19 1 4 20 2 5 21 1 6 22 1 7 24 1 8 15 1 8 19 2 9 10 1 9 11 2 10 12 2 11 13 1 12 23 1 13 23 2 14 21 2 14 22 1 15 25 1 16 17 1 16 19 1 17 27 1 18 27 2 20 23 1 20 26 1 21 25 1 22 26 2 24 25 2 24 26 1', 'C23H26O4', 366.244, 'C', 'pm02_49_12', 2574, '', '', '1', 1, NULL, NULL),
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(4384, 'Vismiaguianone B', '', 'Aromatics', 'Benzophenones', '', '[CH3:5301][C:5003]([CH3:5004])=[CH:5002][CH2:5001][c:5]2[c:6](O)[c:1]([C:107](=O)[c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[c:2](O)[c:3]3[CH2:3001][CH:3002]([C:3003]([CH3:3301])([CH3:3004])O)O[c:4]23', 'CC(C)=CCc2c(O)c(C(=O)c1ccccc1)c(O)c3CC(C(C)(C)O)Oc23', '[CH3:26][C:133]([CH3:18])=[CH:122][CH2:22][c:104]2[c:161](O)[c:105]([C:197](=O)[c:140]1[cH:128][cH:129][cH:132][cH:129][cH:128]1)[c:155](O)[c:105]3[CH2:27][CH:91]([C:72]([CH3:24])([CH3:26])O)O[c:166]23', '28 30 C:5004 18.52 -10.95 C:5301 19.74 -8.88 C:3004 12.05 -13.51 C:3301 9.94 -12.33 O 12.44 -4.68 O 16.10 -6.79 O 11.20 -6.80 O 10.63 -13.53 C:5002 17.30 -8.88 C:104 17.31 -3.29 C:105 17.31 -4.68 C:103 16.10 -2.57 C:106 16.10 -5.39 C:102 14.88 -3.29 C:5001 16.10 -9.57 C:3001 11.41 -9.84 O 13.41 -10.91 C:5003 18.52 -9.57 C:107 13.68 -5.39 C:101 14.88 -4.68 C:6 14.88 -7.48 C:2 12.44 -7.48 C:5 14.88 -8.88 C:3 12.44 -8.88 C:4 13.68 -9.57 C:1 13.68 -6.79 C:3002 12.02 -11.08 C:3003 11.32 -12.31 1 18 1 2 18 1 3 28 1 4 28 1 5 19 2 6 21 1 7 22 1 8 28 1 9 15 1 9 18 2 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 23 1 16 24 1 16 27 1 17 25 1 17 27 1 19 20 1 19 26 1 21 23 1 21 26 2 22 24 2 22 26 1 23 25 2 24 25 1 27 28 1', '28 30 C 18.52 -10.95 C 19.74 -8.88 C 12.05 -13.51 C 9.94 -12.33 O 12.44 -4.68 O 16.10 -6.79 O 11.20 -6.80 O 10.63 -13.53 C 17.30 -8.88 C 17.31 -3.29 C 17.31 -4.68 C 16.10 -2.57 C 16.10 -5.39 C 14.88 -3.29 C 16.10 -9.57 C 11.41 -9.84 O 13.41 -10.91 C 18.52 -9.57 C 13.68 -5.39 C 14.88 -4.68 C 14.88 -7.48 C 12.44 -7.48 C 14.88 -8.88 C 12.44 -8.88 C 13.68 -9.57 C 13.68 -6.79 C 12.02 -11.08 C 11.32 -12.31 1 18 1 2 18 1 3 28 1 4 28 1 5 19 2 6 21 1 7 22 1 8 28 1 9 15 1 9 18 2 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 23 1 16 24 1 16 27 1 17 25 1 17 27 1 19 20 1 19 26 1 21 23 1 21 26 2 22 24 2 22 26 1 23 25 2 24 25 1 27 28 1', '28 30 C:18 18.52 -10.95 C:26 19.74 -8.88 C:26 12.05 -13.51 C:24 9.94 -12.33 O 12.44 -4.68 O 16.10 -6.79 O 11.20 -6.80 O 10.63 -13.53 C:122 17.30 -8.88 C:132 17.31 -3.29 C:129 17.31 -4.68 C:129 16.10 -2.57 C:128 16.10 -5.39 C:128 14.88 -3.29 C:22 16.10 -9.57 C:27 11.41 -9.84 O 13.41 -10.91 C:133 18.52 -9.57 C:197 13.68 -5.39 C:140 14.88 -4.68 C:161 14.88 -7.48 C:155 12.44 -7.48 C:104 14.88 -8.88 C:105 12.44 -8.88 C:166 13.68 -9.57 C:105 13.68 -6.79 C:91 12.02 -11.08 C:72 11.32 -12.31 1 18 1 2 18 1 3 28 1 4 28 1 5 19 2 6 21 1 7 22 1 8 28 1 9 15 1 9 18 2 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 23 1 16 24 1 16 27 1 17 25 1 17 27 1 19 20 1 19 26 1 21 23 1 21 26 2 22 24 2 22 26 1 23 25 2 24 25 1 27 28 1', 'C23H26O5', 382.243, 'C', 'ph55_35_2', 2012, '', '', '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
(4385, 'Vismiaguianone C', '', 'Aromatics', 'Benzophenones', '', '[CH3:5301][C:5003]([CH3:5004])=[CH:5002][CH2:5001][c:5]3[c:4](O)[c:3]1[CH2:3001][CH:3002]([C:3003]([CH3:3004])([CH3:3005])O)O[c:2]1[c:1]([C:107](=O)[c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[c:6]3O', 'CC(C)=CCc3c(O)c1CC(C(C)(C)O)Oc1c(C(=O)c2ccccc2)c3O', '[CH3:26][C:136]([CH3:18])=[CH:122][CH2:22][c:106]3[c:159](O)[c:104]1[CH2:27][CH:91]([C:72]([CH3:25])([CH3:23])O)O[c:161]1[c:101]([C:199](=O)[c:142]2[cH:127][cH:128][cH:131][cH:128][cH:127]2)[c:162]3O', '28 30 C:5004 19.74 -12.23 C:5301 20.95 -10.17 C:3005 9.41 -8.27 C:3004 9.42 -10.70 O 13.66 -5.97 O 14.92 -12.26 O 17.32 -8.08 O 8.71 -9.49 C:5002 18.52 -10.17 C:104 18.53 -4.58 C:105 18.53 -5.97 C:103 17.32 -3.86 C:106 17.32 -6.68 C:102 16.10 -4.58 C:5001 17.32 -10.86 C:3001 12.33 -10.60 O 12.33 -8.33 C:5003 19.74 -10.86 C:107 14.90 -6.68 C:101 16.10 -5.97 C:4 14.90 -10.86 C:6 16.10 -8.77 C:5 16.10 -10.17 C:3 13.66 -10.17 C:2 13.66 -8.77 C:1 14.90 -8.08 C:3002 11.51 -9.47 C:3003 10.11 -9.48 1 18 1 2 18 1 3 28 1 4 28 1 5 19 2 6 21 1 7 22 1 8 28 1 9 15 1 9 18 2 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 23 1 16 24 1 16 27 1 17 25 1 17 27 1 19 20 1 19 26 1 21 23 2 21 24 1 22 23 1 22 26 2 24 25 2 25 26 1 27 28 1', '28 30 C 19.74 -12.23 C 20.95 -10.17 C 9.41 -8.27 C 9.42 -10.70 O 13.66 -5.97 O 14.92 -12.26 O 17.32 -8.08 O 8.71 -9.49 C 18.52 -10.17 C 18.53 -4.58 C 18.53 -5.97 C 17.32 -3.86 C 17.32 -6.68 C 16.10 -4.58 C 17.32 -10.86 C 12.33 -10.60 O 12.33 -8.33 C 19.74 -10.86 C 14.90 -6.68 C 16.10 -5.97 C 14.90 -10.86 C 16.10 -8.77 C 16.10 -10.17 C 13.66 -10.17 C 13.66 -8.77 C 14.90 -8.08 C 11.51 -9.47 C 10.11 -9.48 1 18 1 2 18 1 3 28 1 4 28 1 5 19 2 6 21 1 7 22 1 8 28 1 9 15 1 9 18 2 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 23 1 16 24 1 16 27 1 17 25 1 17 27 1 19 20 1 19 26 1 21 23 2 21 24 1 22 23 1 22 26 2 24 25 2 25 26 1 27 28 1', '28 30 C:18 19.74 -12.23 C:26 20.95 -10.17 C:23 9.41 -8.27 C:25 9.42 -10.70 O 13.66 -5.97 O 14.92 -12.26 O 17.32 -8.08 O 8.71 -9.49 C:122 18.52 -10.17 C:131 18.53 -4.58 C:128 18.53 -5.97 C:128 17.32 -3.86 C:127 17.32 -6.68 C:127 16.10 -4.58 C:22 17.32 -10.86 C:27 12.33 -10.60 O 12.33 -8.33 C:136 19.74 -10.86 C:199 14.90 -6.68 C:142 16.10 -5.97 C:159 14.90 -10.86 C:162 16.10 -8.77 C:106 16.10 -10.17 C:104 13.66 -10.17 C:161 13.66 -8.77 C:101 14.90 -8.08 C:91 11.51 -9.47 C:72 10.11 -9.48 1 18 1 2 18 1 3 28 1 4 28 1 5 19 2 6 21 1 7 22 1 8 28 1 9 15 1 9 18 2 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 23 1 16 24 1 16 27 1 17 25 1 17 27 1 19 20 1 19 26 1 21 23 2 21 24 1 22 23 1 22 26 2 24 25 2 25 26 1 27 28 1', 'C23H26O5', 382.243, 'C', 'ph55_35_3', 2012, '', '', '1', 1, NULL, NULL),
(4386, 'Vismiaguianone D', '', 'Flavonoids', 'Neoflavonoids', '', '[CH3:8004][C:8003]([CH3:8103])=[CH:8002][CH2:8001][c:8]2[c:7](O)[c:6]([C:6001](=O)[c:6002]1[cH:6007][cH:6006][cH:6005][cH:6004][cH:6003]1)[c:5](O)[c:10]3[c:9]2O[C:2](=O)[CH2:3][CH:4]3[c:101]4[cH:106][cH:105][cH:104][cH:103][cH:102]4', 'CC(C)=CCc2c(O)c(C(=O)c1ccccc1)c(O)c3c2OC(=O)CC3c4ccccc4', '[CH3:18][C:135]([CH3:26])=[CH:121][CH2:22][c:109]2[c:158](O)[c:108]([C:199](=O)[c:140]1[cH:129][cH:130][cH:133][cH:130][cH:129]1)[c:157](O)[c:106]3[c:156]2O[C:167](=O)[CH2:37][CH:35]3[c:141]4[cH:127][cH:129][cH:128][cH:129][cH:127]4', '32 35 C:8103 17.84 -2.45 C:8004 15.42 -2.47 O 20.30 -6.67 O 13.02 -10.87 O 13.02 -6.67 O 15.44 -10.87 C:8002 16.64 -4.56 C:6005 9.39 -7.37 C:104 17.88 -13.67 C:6004 9.39 -8.77 C:6006 10.60 -6.67 C:103 19.09 -12.97 C:105 16.67 -12.97 C:6003 10.59 -9.47 C:6007 11.82 -7.37 C:102 19.09 -11.57 C:106 16.67 -11.57 C:8001 15.44 -5.27 C:3 19.09 -8.77 O 17.88 -6.67 C:8003 16.63 -3.16 C:2 19.09 -7.37 C:6001 13.02 -9.47 C:6002 11.81 -8.77 C:7 14.23 -7.37 C:5 15.45 -9.47 C:101 17.88 -10.87 C:8 15.45 -6.67 C:9 16.67 -7.37 C:6 14.23 -8.77 C:10 16.67 -8.77 C:4 17.88 -9.47 1 21 1 2 21 1 3 22 2 4 23 2 5 25 1 6 26 1 7 18 1 7 21 2 8 10 1 8 11 2 9 12 1 9 13 2 10 14 2 11 15 1 12 16 2 13 17 1 14 24 1 15 24 2 16 27 1 17 27 2 18 28 1 19 22 1 19 32 1 20 22 1 20 29 1 23 24 1 23 30 1 25 28 1 25 30 2 26 30 1 26 31 2 27 32 1 28 29 2 29 31 1 31 32 1', '32 35 C 17.84 -2.45 C 15.42 -2.47 O 20.30 -6.67 O 13.02 -10.87 O 13.02 -6.67 O 15.44 -10.87 C 16.64 -4.56 C 9.39 -7.37 C 17.88 -13.67 C 9.39 -8.77 C 10.60 -6.67 C 19.09 -12.97 C 16.67 -12.97 C 10.59 -9.47 C 11.82 -7.37 C 19.09 -11.57 C 16.67 -11.57 C 15.44 -5.27 C 19.09 -8.77 O 17.88 -6.67 C 16.63 -3.16 C 19.09 -7.37 C 13.02 -9.47 C 11.81 -8.77 C 14.23 -7.37 C 15.45 -9.47 C 17.88 -10.87 C 15.45 -6.67 C 16.67 -7.37 C 14.23 -8.77 C 16.67 -8.77 C 17.88 -9.47 1 21 1 2 21 1 3 22 2 4 23 2 5 25 1 6 26 1 7 18 1 7 21 2 8 10 1 8 11 2 9 12 1 9 13 2 10 14 2 11 15 1 12 16 2 13 17 1 14 24 1 15 24 2 16 27 1 17 27 2 18 28 1 19 22 1 19 32 1 20 22 1 20 29 1 23 24 1 23 30 1 25 28 1 25 30 2 26 30 1 26 31 2 27 32 1 28 29 2 29 31 1 31 32 1', '32 35 C:26 17.84 -2.45 C:18 15.42 -2.47 O 20.30 -6.67 O 13.02 -10.87 O 13.02 -6.67 O 15.44 -10.87 C:121 16.64 -4.56 C:133 9.39 -7.37 C:128 17.88 -13.67 C:130 9.39 -8.77 C:130 10.60 -6.67 C:129 19.09 -12.97 C:129 16.67 -12.97 C:129 10.59 -9.47 C:129 11.82 -7.37 C:127 19.09 -11.57 C:127 16.67 -11.57 C:22 15.44 -5.27 C:37 19.09 -8.77 O 17.88 -6.67 C:135 16.63 -3.16 C:167 19.09 -7.37 C:199 13.02 -9.47 C:140 11.81 -8.77 C:158 14.23 -7.37 C:157 15.45 -9.47 C:141 17.88 -10.87 C:109 15.45 -6.67 C:156 16.67 -7.37 C:108 14.23 -8.77 C:106 16.67 -8.77 C:35 17.88 -9.47 1 21 1 2 21 1 3 22 2 4 23 2 5 25 1 6 26 1 7 18 1 7 21 2 8 10 1 8 11 2 9 12 1 9 13 2 10 14 2 11 15 1 12 16 2 13 17 1 14 24 1 15 24 2 16 27 1 17 27 2 18 28 1 19 22 1 19 32 1 20 22 1 20 29 1 23 24 1 23 30 1 25 28 1 25 30 2 26 30 1 26 31 2 27 32 1 28 29 2 29 31 1 31 32 1', 'C27H24O5', 428.286, 'C', 'ph55_35_4', 2012, '', '', '1', 1, NULL, NULL),
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(4388, 'Vismiaguianin A', '', 'Chromans', 'Coumarins', 'Pyranocoumarins', '[CH3:7201]O[c:7002]4[cH:7003][c:7004](O)[c:8]3[c:7]([cH:6][c:5]([CH3:5001])[c:10]2[c:4]1O[C:3003]([CH3:3004])([CH3:3005])[CH:3002]=[CH:3001][c:3]1[c:2](=O)o[c:9]23)[cH:7001]4', 'COc4cc(O)c3c(cc(C)c2c1OC(C)(C)C=Cc1c(=O)oc23)c4', '[CH3:56]O[c:162]4[cH:103][c:156](O)[c:107]3[c:138]([cH:126][c:133]([CH3:24])[c:108]2[c:159]1O[C:81]([CH3:29])([CH3:29])[CH:125]=[CH:117][c:99]1[c:163](=O)o[c:154]23)[cH:100]4', '25 28 C:7201 9.98 -4.71 C:5001 14.83 -10.30 C:3005 17.49 -12.01 C:3004 19.29 -12.13 O 19.67 -6.11 O 16.04 -4.01 C:3001 19.68 -8.90 C:3002 19.68 -10.30 C:7003 13.61 -4.01 C:6 13.60 -8.20 C:7001 12.40 -6.11 O 11.19 -4.01 O 17.24 -10.30 O 17.24 -6.11 C:5 14.82 -8.90 C:7002 12.40 -4.71 C:7004 14.82 -4.71 C:3 18.45 -8.20 C:4 17.24 -8.90 C:2 18.45 -6.81 C:7 13.60 -6.81 C:10 16.03 -8.20 C:9 16.03 -6.81 C:8 14.82 -6.11 C:3003 18.46 -11.00 1 12 1 2 15 1 3 25 1 4 25 1 5 20 2 6 17 1 7 8 2 7 18 1 8 25 1 9 16 1 9 17 2 10 15 1 10 21 2 11 16 2 11 21 1 12 16 1 13 19 1 13 25 1 14 20 1 14 23 1 15 22 2 17 24 1 18 19 2 18 20 1 19 22 1 21 24 1 22 23 1 23 24 2', '25 28 C 9.98 -4.71 C 14.83 -10.30 C 17.49 -12.01 C 19.29 -12.13 O 19.67 -6.11 O 16.04 -4.01 C 19.68 -8.90 C 19.68 -10.30 C 13.61 -4.01 C 13.60 -8.20 C 12.40 -6.11 O 11.19 -4.01 O 17.24 -10.30 O 17.24 -6.11 C 14.82 -8.90 C 12.40 -4.71 C 14.82 -4.71 C 18.45 -8.20 C 17.24 -8.90 C 18.45 -6.81 C 13.60 -6.81 C 16.03 -8.20 C 16.03 -6.81 C 14.82 -6.11 C 18.46 -11.00 1 12 1 2 15 1 3 25 1 4 25 1 5 20 2 6 17 1 7 8 2 7 18 1 8 25 1 9 16 1 9 17 2 10 15 1 10 21 2 11 16 2 11 21 1 12 16 1 13 19 1 13 25 1 14 20 1 14 23 1 15 22 2 17 24 1 18 19 2 18 20 1 19 22 1 21 24 1 22 23 1 23 24 2', '25 28 C:56 9.98 -4.71 C:24 14.83 -10.30 C:29 17.49 -12.01 C:29 19.29 -12.13 O 19.67 -6.11 O 16.04 -4.01 C:117 19.68 -8.90 C:125 19.68 -10.30 C:103 13.61 -4.01 C:126 13.60 -8.20 C:100 12.40 -6.11 O 11.19 -4.01 O 17.24 -10.30 O 17.24 -6.11 C:133 14.82 -8.90 C:162 12.40 -4.71 C:156 14.82 -4.71 C:99 18.45 -8.20 C:159 17.24 -8.90 C:163 18.45 -6.81 C:138 13.60 -6.81 C:108 16.03 -8.20 C:154 16.03 -6.81 C:107 14.82 -6.11 C:81 18.46 -11.00 1 12 1 2 15 1 3 25 1 4 25 1 5 20 2 6 17 1 7 8 2 7 18 1 8 25 1 9 16 1 9 17 2 10 15 1 10 21 2 11 16 2 11 21 1 12 16 1 13 19 1 13 25 1 14 20 1 14 23 1 15 22 2 17 24 1 18 19 2 18 20 1 19 22 1 21 24 1 22 23 1 23 24 2', 'C20H18O5', 338.211, 'C', 'ph55_35_6', 2012, '', '', '1', 1, NULL, NULL),
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(4414, 'a-D-Fucopyranose', 'a-D-Fucopyranose', 'Carbohydrates', 'Monosaccharides', 'Pyranoses', '[CH3:6][C@H:5]1O[C@H:1](O)[C@H:2](O)[C@@H:3](O)[C@H:4]1O', 'C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O', '[CH3:17][C@H:68]1O[C@H:94](O)[C@H:70](O)[C@@H:71](O)[C@H:74]1O', '11 11 C:6 13.69 -6.69 O 18.54 -6.69 O 13.69 -9.49 O 18.54 -9.49 O 16.12 -10.89 O 16.12 -6.69 C:5 14.90 -7.39 C:1 17.33 -7.39 C:4 14.90 -8.79 C:2 17.33 -8.79 C:3 16.12 -9.49 7 1 -1 8 2 -2 9 3 -1 10 4 -2 11 5 -1 6 7 1 6 8 1 7 9 1 8 10 1 9 11 1 10 11 1', '11 11 C 13.69 -6.69 O 18.54 -6.69 O 13.69 -9.49 O 18.54 -9.49 O 16.12 -10.89 O 16.12 -6.69 C 14.90 -7.39 C 17.33 -7.39 C 14.90 -8.79 C 17.33 -8.79 C 16.12 -9.49 7 1 -1 8 2 -2 9 3 -1 10 4 -2 11 5 -1 6 7 1 6 8 1 7 9 1 8 10 1 9 11 1 10 11 1', '11 11 C:17 13.69 -6.69 O 18.54 -6.69 O 13.69 -9.49 O 18.54 -9.49 O 16.12 -10.89 O 16.12 -6.69 C:68 14.90 -7.39 C:94 17.33 -7.39 C:74 14.90 -8.79 C:70 17.33 -8.79 C:71 16.12 -9.49 7 1 -1 8 2 -2 9 3 -1 10 4 -2 11 5 -1 6 7 1 6 8 1 7 9 1 8 10 1 9 11 1 10 11 1', 'C6H12O5', 164.061, 'W', 'C-13-25', 2386, '', '', '2', 1, NULL, NULL),
(4415, 'b-D-Fucopyranose', 'b-D-Fucopyranose', 'Carbohydrates', 'Monosaccharides', 'Pyranoses', '[CH3:6][C@H:5]1O[C@@H:1](O)[C@H:2](O)[C@@H:3](O)[C@H:4]1O', 'C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O', '[CH3:17][C@H:72]1O[C@@H:98](O)[C@H:71](O)[C@@H:75](O)[C@H:73]1O', '11 11 C:6 13.69 -5.96 O 18.54 -5.96 O 13.69 -8.76 O 18.54 -8.76 O 16.12 -10.16 O 16.12 -5.96 C:5 14.90 -6.66 C:1 17.33 -6.66 C:4 14.90 -8.06 C:2 17.33 -8.06 C:3 16.12 -8.76 7 1 -1 8 2 -1 9 3 -1 10 4 -2 11 5 -1 6 7 1 6 8 1 7 9 1 8 10 1 9 11 1 10 11 1', '11 11 C 13.69 -5.96 O 18.54 -5.96 O 13.69 -8.76 O 18.54 -8.76 O 16.12 -10.16 O 16.12 -5.96 C 14.90 -6.66 C 17.33 -6.66 C 14.90 -8.06 C 17.33 -8.06 C 16.12 -8.76 7 1 -1 8 2 -1 9 3 -1 10 4 -2 11 5 -1 6 7 1 6 8 1 7 9 1 8 10 1 9 11 1 10 11 1', '11 11 C:17 13.69 -5.96 O 18.54 -5.96 O 13.69 -8.76 O 18.54 -8.76 O 16.12 -10.16 O 16.12 -5.96 C:72 14.90 -6.66 C:98 17.33 -6.66 C:73 14.90 -8.06 C:71 17.33 -8.06 C:75 16.12 -8.76 7 1 -1 8 2 -1 9 3 -1 10 4 -2 11 5 -1 6 7 1 6 8 1 7 9 1 8 10 1 9 11 1 10 11 1', 'C6H12O5', 164.061, 'W', 'C-13-26', 2386, '', '', '2', 1, NULL, NULL),
(4416, 'a-D-Rhammopyranose', 'a-D-Rhammopyranose', 'Carbohydrates', 'Monosaccharides', 'Pyranoses', '[CH3:6][C@H:5]1O[C@H:1](O)[C@@H:2](O)[C@@H:3](O)[C@@H:4]1O', 'C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O', '[CH3:18][C@H:69]1O[C@H:95](O)[C@@H:72](O)[C@@H:71](O)[C@@H:73]1O', '11 11 C:6 13.69 -5.96 O 18.54 -5.96 O 13.69 -8.76 O 18.54 -8.76 O 16.12 -10.16 O 16.12 -5.96 C:5 14.90 -6.66 C:1 17.33 -6.66 C:4 14.90 -8.06 C:2 17.33 -8.06 C:3 16.12 -8.76 7 1 -1 8 2 -2 9 3 -2 10 4 -1 11 5 -1 6 7 1 6 8 1 7 9 1 8 10 1 9 11 1 10 11 1', '11 11 C 13.69 -5.96 O 18.54 -5.96 O 13.69 -8.76 O 18.54 -8.76 O 16.12 -10.16 O 16.12 -5.96 C 14.90 -6.66 C 17.33 -6.66 C 14.90 -8.06 C 17.33 -8.06 C 16.12 -8.76 7 1 -1 8 2 -2 9 3 -2 10 4 -1 11 5 -1 6 7 1 6 8 1 7 9 1 8 10 1 9 11 1 10 11 1', '11 11 C:18 13.69 -5.96 O 18.54 -5.96 O 13.69 -8.76 O 18.54 -8.76 O 16.12 -10.16 O 16.12 -5.96 C:69 14.90 -6.66 C:95 17.33 -6.66 C:73 14.90 -8.06 C:72 17.33 -8.06 C:71 16.12 -8.76 7 1 -1 8 2 -2 9 3 -2 10 4 -1 11 5 -1 6 7 1 6 8 1 7 9 1 8 10 1 9 11 1 10 11 1', 'C6H12O5', 164.061, 'W', 'C-13-27', 760, '', '', '2', 1, NULL, NULL),
(4417, 'b-D-Rhammopyranose', 'b-D-Rhammopyranose', 'Carbohydrates', 'Monosaccharides', 'Pyranoses', '[CH3:6][C@H:5]1O[C@@H:1](O)[C@@H:2](O)[C@@H:3](O)[C@@H:4]1O', 'C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O', '[CH3:18][C@H:73]1O[C@@H:95](O)[C@@H:72](O)[C@@H:74](O)[C@@H:73]1O', '11 11 C:6 13.69 -5.96 O 18.54 -5.96 O 13.69 -8.76 O 18.54 -8.76 O 16.12 -10.16 O 16.12 -5.96 C:5 14.90 -6.66 C:1 17.33 -6.66 C:4 14.90 -8.06 C:2 17.33 -8.06 C:3 16.12 -8.76 7 1 -1 8 2 -1 9 3 -2 10 4 -1 11 5 -1 6 7 1 6 8 1 7 9 1 8 10 1 9 11 1 10 11 1', '11 11 C 13.69 -5.96 O 18.54 -5.96 O 13.69 -8.76 O 18.54 -8.76 O 16.12 -10.16 O 16.12 -5.96 C 14.90 -6.66 C 17.33 -6.66 C 14.90 -8.06 C 17.33 -8.06 C 16.12 -8.76 7 1 -1 8 2 -1 9 3 -2 10 4 -1 11 5 -1 6 7 1 6 8 1 7 9 1 8 10 1 9 11 1 10 11 1', '11 11 C:18 13.69 -5.96 O 18.54 -5.96 O 13.69 -8.76 O 18.54 -8.76 O 16.12 -10.16 O 16.12 -5.96 C:73 14.90 -6.66 C:95 17.33 -6.66 C:73 14.90 -8.06 C:72 17.33 -8.06 C:74 16.12 -8.76 7 1 -1 8 2 -1 9 3 -2 10 4 -1 11 5 -1 6 7 1 6 8 1 7 9 1 8 10 1 9 11 1 10 11 1', 'C6H12O5', 164.061, 'W', 'C-13-28', 760, '', '', '2', 1, NULL, NULL),
(4418, 'a-D-Fructopyranose', 'a-D-Fructopyranose', 'Carbohydrates', 'Monosaccharides', 'Pyranoses', 'O[CH2:1][C@:2]1(O)O[CH2:6][C@@H:5](O)[C@@H:4](O)[C@@H:3]1O', 'OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O', 'O[CH2:66][C@:99]1(O)O[CH2:62][C@@H:62](O)[C@@H:71](O)[C@@H:71]1O', '12 12 O 13.52 -9.31 O 15.94 -10.71 O 18.36 -9.31 C:1 17.44 -5.84 O 18.53 -7.47 C:6 14.72 -7.21 O 15.94 -6.51 C:5 14.72 -8.61 C:4 15.94 -9.31 C:3 17.15 -8.61 C:2 17.15 -7.21 O 18.77 -5.41 8 1 -2 9 2 -2 10 3 -1 11 4 -1 11 5 -2 6 7 1 6 8 1 7 11 1 8 9 1 9 10 1 10 11 1 4 12 1', '12 12 O 13.52 -9.31 O 15.94 -10.71 O 18.36 -9.31 C 17.44 -5.84 O 18.53 -7.47 C 14.72 -7.21 O 15.94 -6.51 C 14.72 -8.61 C 15.94 -9.31 C 17.15 -8.61 C 17.15 -7.21 O 18.77 -5.41 8 1 -2 9 2 -2 10 3 -1 11 4 -1 11 5 -2 6 7 1 6 8 1 7 11 1 8 9 1 9 10 1 10 11 1 4 12 1', '12 12 O 13.52 -9.31 O 15.94 -10.71 O 18.36 -9.31 C:66 17.44 -5.84 O 18.53 -7.47 C:62 14.72 -7.21 O 15.94 -6.51 C:62 14.72 -8.61 C:71 15.94 -9.31 C:71 17.15 -8.61 C:99 17.15 -7.21 O 18.77 -5.41 8 1 -2 9 2 -2 10 3 -1 11 4 -1 11 5 -2 6 7 1 6 8 1 7 11 1 8 9 1 9 10 1 10 11 1 4 12 1', 'C6H12O6', 180.061, 'W', 'C-13-29', 104, '', '', '2', 1, NULL, NULL),
(4419, 'b-D-Fructopyranose', 'b-D-Fructopyranose', 'Carbohydrates', 'Monosaccharides', 'Pyranoses', 'O[CH2:1][C@@:2]1(O)O[CH2:6][C@@H:5](O)[C@@H:4](O)[C@@H:3]1O', 'OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O', 'O[CH2:65][C@@:99]1(O)O[CH2:64][C@@H:70](O)[C@@H:71](O)[C@@H:68]1O', '12 12 O 19.10 -6.19 O 13.18 -9.09 O 15.60 -10.49 O 18.02 -9.09 O 17.10 -5.62 C:1 18.19 -7.25 C:6 14.38 -6.99 O 15.60 -6.29 C:5 14.38 -8.39 C:4 15.60 -9.09 C:3 16.81 -8.39 C:2 16.81 -6.99 1 6 1 9 2 -2 10 3 -2 11 4 -1 12 5 -1 12 6 -2 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 19.10 -6.19 O 13.18 -9.09 O 15.60 -10.49 O 18.02 -9.09 O 17.10 -5.62 C 18.19 -7.25 C 14.38 -6.99 O 15.60 -6.29 C 14.38 -8.39 C 15.60 -9.09 C 16.81 -8.39 C 16.81 -6.99 1 6 1 9 2 -2 10 3 -2 11 4 -1 12 5 -1 12 6 -2 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 19.10 -6.19 O 13.18 -9.09 O 15.60 -10.49 O 18.02 -9.09 O 17.10 -5.62 C:65 18.19 -7.25 C:64 14.38 -6.99 O 15.60 -6.29 C:70 14.38 -8.39 C:71 15.60 -9.09 C:68 16.81 -8.39 C:99 16.81 -6.99 1 6 1 9 2 -2 10 3 -2 11 4 -1 12 5 -1 12 6 -2 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', 'C6H12O6', 180.061, 'W', 'C-13-30', 104, '', '', '2', 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
(4420, 'a-D-Psicopyranose', 'a-D-Psicopyranose', 'Carbohydrates', 'Monosaccharides', 'Pyranoses', 'O[CH2:1][C@:2]1(O)O[CH2:6][C@@H:5](O)[C@@H:4](O)[C@H:3]1O', 'OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O', 'O[CH2:64][C@:98]1(O)O[CH2:59][C@@H:67](O)[C@@H:73](O)[C@H:66]1O', '12 12 O 18.21 -5.41 O 12.96 -9.31 O 15.38 -10.71 O 17.80 -9.31 O 17.97 -7.47 C:1 16.88 -5.84 C:6 14.16 -7.21 O 15.38 -6.51 C:5 14.16 -8.61 C:4 15.38 -9.31 C:3 16.59 -8.61 C:2 16.59 -7.21 1 6 1 9 2 -2 10 3 -2 11 4 -2 12 5 -2 12 6 -1 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 18.21 -5.41 O 12.96 -9.31 O 15.38 -10.71 O 17.80 -9.31 O 17.97 -7.47 C 16.88 -5.84 C 14.16 -7.21 O 15.38 -6.51 C 14.16 -8.61 C 15.38 -9.31 C 16.59 -8.61 C 16.59 -7.21 1 6 1 9 2 -2 10 3 -2 11 4 -2 12 5 -2 12 6 -1 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 18.21 -5.41 O 12.96 -9.31 O 15.38 -10.71 O 17.80 -9.31 O 17.97 -7.47 C:64 16.88 -5.84 C:59 14.16 -7.21 O 15.38 -6.51 C:67 14.16 -8.61 C:73 15.38 -9.31 C:66 16.59 -8.61 C:98 16.59 -7.21 1 6 1 9 2 -2 10 3 -2 11 4 -2 12 5 -2 12 6 -1 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', 'C6H12O6', 180.061, 'W', 'C-13-31', 104, '', '', '2', 1, NULL, NULL),
(4421, 'b-D-Psicopyranose', 'b-D-Psicopyranose', 'Carbohydrates', 'Monosaccharides', 'Pyranoses', 'O[CH2:1][C@@:2]1(O)O[CH2:6][C@@H:5](O)[C@@H:4](O)[C@H:3]1O', 'OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O', 'O[CH2:65][C@@:99]1(O)O[CH2:65][C@@H:70](O)[C@@H:66](O)[C@H:71]1O', '12 12 O 18.55 -6.18 O 12.62 -9.08 O 15.04 -10.48 O 17.46 -9.08 O 16.54 -5.61 C:1 17.63 -7.24 C:6 13.82 -6.98 O 15.04 -6.28 C:5 13.82 -8.38 C:4 15.04 -9.08 C:3 16.25 -8.38 C:2 16.25 -6.98 1 6 1 9 2 -2 10 3 -2 11 4 -2 12 5 -1 12 6 -2 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 18.55 -6.18 O 12.62 -9.08 O 15.04 -10.48 O 17.46 -9.08 O 16.54 -5.61 C 17.63 -7.24 C 13.82 -6.98 O 15.04 -6.28 C 13.82 -8.38 C 15.04 -9.08 C 16.25 -8.38 C 16.25 -6.98 1 6 1 9 2 -2 10 3 -2 11 4 -2 12 5 -1 12 6 -2 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 18.55 -6.18 O 12.62 -9.08 O 15.04 -10.48 O 17.46 -9.08 O 16.54 -5.61 C:65 17.63 -7.24 C:65 13.82 -6.98 O 15.04 -6.28 C:70 13.82 -8.38 C:66 15.04 -9.08 C:71 16.25 -8.38 C:99 16.25 -6.98 1 6 1 9 2 -2 10 3 -2 11 4 -2 12 5 -1 12 6 -2 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', 'C6H12O6', 180.061, 'W', 'C-13-32', 104, '', '', '2', 1, NULL, NULL),
(4422, 'a-L-Sorbopyranose', 'a-L-Sorbopyranose', 'Carbohydrates', 'Monosaccharides', 'Pyranoses', 'O[CH2:1][C@:2]1(O)O[CH2:6][C@@H:5](O)[C@H:4](O)[C@H:3]1O', 'OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O', 'O[CH2:65][C@:99]1(O)O[CH2:63][C@@H:70](O)[C@H:75](O)[C@H:71]1O', '12 12 O 18.21 -5.41 O 12.96 -9.31 O 15.38 -10.71 O 17.80 -9.31 O 17.97 -7.47 C:1 16.88 -5.84 C:6 14.16 -7.21 O 15.38 -6.51 C:5 14.16 -8.61 C:4 15.38 -9.31 C:3 16.59 -8.61 C:2 16.59 -7.21 1 6 1 9 2 -2 10 3 -1 11 4 -2 12 5 -2 12 6 -1 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 18.21 -5.41 O 12.96 -9.31 O 15.38 -10.71 O 17.80 -9.31 O 17.97 -7.47 C 16.88 -5.84 C 14.16 -7.21 O 15.38 -6.51 C 14.16 -8.61 C 15.38 -9.31 C 16.59 -8.61 C 16.59 -7.21 1 6 1 9 2 -2 10 3 -1 11 4 -2 12 5 -2 12 6 -1 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 18.21 -5.41 O 12.96 -9.31 O 15.38 -10.71 O 17.80 -9.31 O 17.97 -7.47 C:65 16.88 -5.84 C:63 14.16 -7.21 O 15.38 -6.51 C:70 14.16 -8.61 C:75 15.38 -9.31 C:71 16.59 -8.61 C:99 16.59 -7.21 1 6 1 9 2 -2 10 3 -1 11 4 -2 12 5 -2 12 6 -1 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', 'C6H12O6', 180.061, 'W', 'C-13-33', 104, '', '', '2', 1, NULL, NULL),
(4423, 'b-L-Sorbopyranose', 'b-L-Sorbopyranose', 'Carbohydrates', 'Monosaccharides', 'Pyranoses', 'O[CH2:1][C@@:2]1(O)O[CH2:6][C@@H:5](O)[C@H:4](O)[C@H:3]1O', 'OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O', 'O[CH2:65][C@@:100]1(O)O[CH2:60][C@@H:71](O)[C@H:74](O)[C@H:70]1O', '12 12 O 18.55 -6.18 O 12.62 -9.08 O 15.04 -10.48 O 17.46 -9.08 O 16.54 -5.61 C:1 17.63 -7.24 C:6 13.82 -6.98 O 15.04 -6.28 C:5 13.82 -8.38 C:4 15.04 -9.08 C:3 16.25 -8.38 C:2 16.25 -6.98 1 6 1 9 2 -2 10 3 -1 11 4 -2 12 5 -1 12 6 -2 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 18.55 -6.18 O 12.62 -9.08 O 15.04 -10.48 O 17.46 -9.08 O 16.54 -5.61 C 17.63 -7.24 C 13.82 -6.98 O 15.04 -6.28 C 13.82 -8.38 C 15.04 -9.08 C 16.25 -8.38 C 16.25 -6.98 1 6 1 9 2 -2 10 3 -1 11 4 -2 12 5 -1 12 6 -2 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 18.55 -6.18 O 12.62 -9.08 O 15.04 -10.48 O 17.46 -9.08 O 16.54 -5.61 C:65 17.63 -7.24 C:60 13.82 -6.98 O 15.04 -6.28 C:71 13.82 -8.38 C:74 15.04 -9.08 C:70 16.25 -8.38 C:100 16.25 -6.98 1 6 1 9 2 -2 10 3 -1 11 4 -2 12 5 -1 12 6 -2 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', 'C6H12O6', 180.061, 'W', 'C-13-34', 104, '', '', '2', 1, NULL, NULL),
(4424, 'a-D-Tagatopyranose', 'a-D-Tagatopyranose', 'Carbohydrates', 'Monosaccharides', 'Pyranoses', 'O[CH2:1][C@:2]1(O)O[CH2:6][C@@H:5](O)[C@H:4](O)[C@@H:3]1O', 'OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O', 'O[CH2:65][C@:99]1(O)O[CH2:63][C@@H:67](O)[C@H:72](O)[C@@H:71]1O', '12 12 O 18.21 -5.41 O 12.96 -9.31 O 15.38 -10.71 O 17.80 -9.31 O 17.97 -7.47 C:1 16.88 -5.84 C:6 14.16 -7.21 O 15.38 -6.51 C:5 14.16 -8.61 C:4 15.38 -9.31 C:3 16.59 -8.61 C:2 16.59 -7.21 1 6 1 9 2 -2 10 3 -1 11 4 -1 12 5 -2 12 6 -1 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 18.21 -5.41 O 12.96 -9.31 O 15.38 -10.71 O 17.80 -9.31 O 17.97 -7.47 C 16.88 -5.84 C 14.16 -7.21 O 15.38 -6.51 C 14.16 -8.61 C 15.38 -9.31 C 16.59 -8.61 C 16.59 -7.21 1 6 1 9 2 -2 10 3 -1 11 4 -1 12 5 -2 12 6 -1 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 18.21 -5.41 O 12.96 -9.31 O 15.38 -10.71 O 17.80 -9.31 O 17.97 -7.47 C:65 16.88 -5.84 C:63 14.16 -7.21 O 15.38 -6.51 C:67 14.16 -8.61 C:72 15.38 -9.31 C:71 16.59 -8.61 C:99 16.59 -7.21 1 6 1 9 2 -2 10 3 -1 11 4 -1 12 5 -2 12 6 -1 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', 'C6H12O6', 180.061, 'W', 'C-13-35', 104, '', '', '2', 1, NULL, NULL),
(4425, 'a-D-Tagatopyranose', 'a-D-Tagatopyranose', 'Carbohydrates', 'Monosaccharides', 'Pyranoses', 'O[CH2:1][C@@:2]1(O)O[CH2:6][C@@H:5](O)[C@H:4](O)[C@@H:3]1O', 'OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O', 'O[CH2:64][C@@:99]1(O)O[CH2:61][C@@H:71](O)[C@H:70](O)[C@@H:65]1O', '12 12 O 18.55 -6.18 O 12.62 -9.08 O 15.04 -10.48 O 17.46 -9.08 O 16.54 -5.61 C:1 17.63 -7.24 C:6 13.82 -6.98 O 15.04 -6.28 C:5 13.82 -8.38 C:4 15.04 -9.08 C:3 16.25 -8.38 C:2 16.25 -6.98 1 6 1 9 2 -2 10 3 -1 11 4 -1 12 5 -1 12 6 -2 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 18.55 -6.18 O 12.62 -9.08 O 15.04 -10.48 O 17.46 -9.08 O 16.54 -5.61 C 17.63 -7.24 C 13.82 -6.98 O 15.04 -6.28 C 13.82 -8.38 C 15.04 -9.08 C 16.25 -8.38 C 16.25 -6.98 1 6 1 9 2 -2 10 3 -1 11 4 -1 12 5 -1 12 6 -2 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', '12 12 O 18.55 -6.18 O 12.62 -9.08 O 15.04 -10.48 O 17.46 -9.08 O 16.54 -5.61 C:64 17.63 -7.24 C:61 13.82 -6.98 O 15.04 -6.28 C:71 13.82 -8.38 C:70 15.04 -9.08 C:65 16.25 -8.38 C:99 16.25 -6.98 1 6 1 9 2 -2 10 3 -1 11 4 -1 12 5 -1 12 6 -2 7 8 1 7 9 1 8 12 1 9 10 1 10 11 1 11 12 1', 'C6H12O6', 180.061, 'W', 'C-13-36', 104, '', '', '2', 1, NULL, NULL),
(4426, 'a-D-Erythrofuranose', 'a-D-Erythrofuranose', 'Carbohydrates', 'Monosaccharides', 'Furanoses', 'O[C@@H:3]1[CH2:4]O[C@H:1](O)[C@@H:2]1O', 'O[C@@H]1CO[C@H](O)[C@@H]1O', 'O[C@@H:72]1[CH2:74]O[C@H:98](O)[C@@H:74]1O', '8 8 O 18.11 -6.79 O 17.16 -9.69 O 14.10 -9.69 O 15.63 -6.43 C:1 16.78 -7.23 C:2 16.33 -8.58 C:3 14.92 -8.58 C:4 14.50 -7.23 5 1 -2 6 2 -2 7 3 -2 4 5 1 4 8 1 5 6 1 6 7 1 7 8 1', '8 8 O 18.11 -6.79 O 17.16 -9.69 O 14.10 -9.69 O 15.63 -6.43 C 16.78 -7.23 C 16.33 -8.58 C 14.92 -8.58 C 14.50 -7.23 5 1 -2 6 2 -2 7 3 -2 4 5 1 4 8 1 5 6 1 6 7 1 7 8 1', '8 8 O 18.11 -6.79 O 17.16 -9.69 O 14.10 -9.69 O 15.63 -6.43 C:98 16.78 -7.23 C:74 16.33 -8.58 C:72 14.92 -8.58 C:74 14.50 -7.23 5 1 -2 6 2 -2 7 3 -2 4 5 1 4 8 1 5 6 1 6 7 1 7 8 1', 'C4H8O4', 120.04, 'W', 'C-13-37', 1891, '', '', '2', 1, NULL, NULL),
(4427, 'b-D-Erythrofuranose', 'b-D-Erythrofuranose', 'Carbohydrates', 'Monosaccharides', 'Furanoses', 'O[C@@H:3]1[CH2:4]O[C@@H:1](O)[C@@H:2]1O', 'O[C@@H]1CO[C@@H](O)[C@@H]1O', 'O[C@@H:73]1[CH2:74]O[C@@H:104](O)[C@@H:79]1O', '8 8 O 14.10 -9.69 O 18.11 -6.79 O 17.16 -9.69 C:4 14.50 -7.23 O 15.63 -6.43 C:3 14.92 -8.58 C:1 16.78 -7.23 C:2 16.33 -8.58 6 1 -2 7 2 -1 8 3 -2 4 5 1 4 6 1 5 7 1 6 8 1 7 8 1', '8 8 O 14.10 -9.69 O 18.11 -6.79 O 17.16 -9.69 C 14.50 -7.23 O 15.63 -6.43 C 14.92 -8.58 C 16.78 -7.23 C 16.33 -8.58 6 1 -2 7 2 -1 8 3 -2 4 5 1 4 6 1 5 7 1 6 8 1 7 8 1', '8 8 O 14.10 -9.69 O 18.11 -6.79 O 17.16 -9.69 C:74 14.50 -7.23 O 15.63 -6.43 C:73 14.92 -8.58 C:104 16.78 -7.23 C:79 16.33 -8.58 6 1 -2 7 2 -1 8 3 -2 4 5 1 4 6 1 5 7 1 6 8 1 7 8 1', 'C4H8O4', 120.04, 'W', 'C-13-38', 1891, '', '', '2', 1, NULL, NULL),
(4428, 'a-D-Arabinofuranose', 'a-D-Arabinofuranose', 'Carbohydrates', 'Monosaccharides', 'Furanoses', 'O[CH2:5][C@H:4]1O[C@H:1](O)[C@@H:2](O)[C@@H:3]1O', 'OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O', 'O[CH2:62][C@H:84]1O[C@H:102](O)[C@@H:83](O)[C@@H:77]1O', '10 10 O 13.15 -7.76 O 19.12 -6.81 O 18.17 -9.70 O 15.09 -9.70 C:5 14.17 -6.81 O 16.64 -6.45 C:1 17.79 -7.25 C:2 17.34 -8.59 C:3 15.92 -8.59 C:4 15.50 -7.25 1 5 1 7 2 -2 8 3 -1 9 4 -2 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', '10 10 O 13.15 -7.76 O 19.12 -6.81 O 18.17 -9.70 O 15.09 -9.70 C 14.17 -6.81 O 16.64 -6.45 C 17.79 -7.25 C 17.34 -8.59 C 15.92 -8.59 C 15.50 -7.25 1 5 1 7 2 -2 8 3 -1 9 4 -2 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', '10 10 O 13.15 -7.76 O 19.12 -6.81 O 18.17 -9.70 O 15.09 -9.70 C:62 14.17 -6.81 O 16.64 -6.45 C:102 17.79 -7.25 C:83 17.34 -8.59 C:77 15.92 -8.59 C:84 15.50 -7.25 1 5 1 7 2 -2 8 3 -1 9 4 -2 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', 'C5H10O5', 150.051, 'W', 'C-13-39', 760, '', '', '2', 1, NULL, NULL),
(4429, 'b-D-Arabinofuranose', 'b-D-Arabinofuranose', 'Carbohydrates', 'Monosaccharides', 'Furanoses', 'O[CH2:5][C@H:4]1O[C@@H:1](O)[C@@H:2](O)[C@@H:3]1O', 'OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O', 'O[CH2:64][C@H:82]1O[C@@H:96](O)[C@@H:77](O)[C@@H:76]1O', '10 10 O 13.17 -7.74 O 19.13 -6.79 O 18.18 -9.69 O 15.11 -9.69 C:5 14.19 -6.79 O 16.65 -6.43 C:1 17.80 -7.23 C:2 17.35 -8.58 C:3 15.94 -8.58 C:4 15.52 -7.23 1 5 1 7 2 -1 8 3 -1 9 4 -2 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', '10 10 O 13.17 -7.74 O 19.13 -6.79 O 18.18 -9.69 O 15.11 -9.69 C 14.19 -6.79 O 16.65 -6.43 C 17.80 -7.23 C 17.35 -8.58 C 15.94 -8.58 C 15.52 -7.23 1 5 1 7 2 -1 8 3 -1 9 4 -2 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', '10 10 O 13.17 -7.74 O 19.13 -6.79 O 18.18 -9.69 O 15.11 -9.69 C:64 14.19 -6.79 O 16.65 -6.43 C:96 17.80 -7.23 C:77 17.35 -8.58 C:76 15.94 -8.58 C:82 15.52 -7.23 1 5 1 7 2 -1 8 3 -1 9 4 -2 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', 'C5H10O5', 150.051, 'W', 'C-13-40', 760, '', '', '2', 1, NULL, NULL),
(4430, 'a-D-Lyxofuranose', 'a-D-Lyxofuranose', 'Carbohydrates', 'Monosaccharides', 'Furanoses', 'O[CH2:5][C@H:4]1O[C@H:1](O)[C@@H:2](O)[C@H:3]1O', 'OC[C@H]1O[C@H](O)[C@@H](O)[C@H]1O', 'O[CH2:62][C@H:81]1O[C@H:102](O)[C@@H:78](O)[C@H:72]1O', '10 10 O 13.17 -7.78 O 19.14 -6.83 O 18.20 -9.71 O 15.12 -9.71 C:5 14.19 -6.83 O 16.67 -6.46 C:1 17.82 -7.27 C:2 17.37 -8.60 C:3 15.95 -8.60 C:4 15.53 -7.27 1 5 1 7 2 -2 8 3 -1 9 4 -1 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', '10 10 O 13.17 -7.78 O 19.14 -6.83 O 18.20 -9.71 O 15.12 -9.71 C 14.19 -6.83 O 16.67 -6.46 C 17.82 -7.27 C 17.37 -8.60 C 15.95 -8.60 C 15.53 -7.27 1 5 1 7 2 -2 8 3 -1 9 4 -1 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', '10 10 O 13.17 -7.78 O 19.14 -6.83 O 18.20 -9.71 O 15.12 -9.71 C:62 14.19 -6.83 O 16.67 -6.46 C:102 17.82 -7.27 C:78 17.37 -8.60 C:72 15.95 -8.60 C:81 15.53 -7.27 1 5 1 7 2 -2 8 3 -1 9 4 -1 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', 'C5H10O5', 150.051, 'W', 'C-13-41', 1891, '', '', '2', 1, NULL, NULL),
(4431, 'b-D-Lyxofuranose', 'b-D-Lyxofuranose', 'Carbohydrates', 'Monosaccharides', 'Furanoses', 'O[CH2:5][C@H:4]1O[C@@H:1](O)[C@@H:2](O)[C@H:3]1O', 'OC[C@H]1O[C@@H](O)[C@@H](O)[C@H]1O', 'O[CH2:63][C@H:81]1O[C@@H:95](O)[C@@H:73](O)[C@H:72]1O', '10 10 O 13.12 -7.78 O 19.10 -6.83 O 18.15 -9.72 O 15.07 -9.72 C:5 14.14 -6.83 O 16.62 -6.46 C:1 17.77 -7.27 C:2 17.32 -8.61 C:3 15.90 -8.61 C:4 15.48 -7.27 1 5 1 7 2 -1 8 3 -1 9 4 -1 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', '10 10 O 13.12 -7.78 O 19.10 -6.83 O 18.15 -9.72 O 15.07 -9.72 C 14.14 -6.83 O 16.62 -6.46 C 17.77 -7.27 C 17.32 -8.61 C 15.90 -8.61 C 15.48 -7.27 1 5 1 7 2 -1 8 3 -1 9 4 -1 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', '10 10 O 13.12 -7.78 O 19.10 -6.83 O 18.15 -9.72 O 15.07 -9.72 C:63 14.14 -6.83 O 16.62 -6.46 C:95 17.77 -7.27 C:73 17.32 -8.61 C:72 15.90 -8.61 C:81 15.48 -7.27 1 5 1 7 2 -1 8 3 -1 9 4 -1 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', 'C5H10O5', 150.051, 'W', 'C-13-42', 1891, '', '', '2', 1, NULL, NULL),
(4432, 'a-D-Ribofuranose', 'a-D-Ribofuranose', 'Carbohydrates', 'Monosaccharides', 'Furanoses', 'O[CH2:5][C@H:4]1O[C@H:1](O)[C@H:2](O)[C@@H:3]1O', 'OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O', 'O[CH2:64][C@H:86]1O[C@H:99](O)[C@H:74](O)[C@@H:73]1O', '10 10 O 13.13 -7.78 O 19.10 -6.83 O 18.16 -9.72 O 15.09 -9.72 C:5 14.16 -6.83 O 16.64 -6.46 C:1 17.78 -7.27 C:2 17.34 -8.60 C:3 15.92 -8.60 C:4 15.50 -7.27 1 5 1 7 2 -2 8 3 -2 9 4 -2 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', '10 10 O 13.13 -7.78 O 19.10 -6.83 O 18.16 -9.72 O 15.09 -9.72 C 14.16 -6.83 O 16.64 -6.46 C 17.78 -7.27 C 17.34 -8.60 C 15.92 -8.60 C 15.50 -7.27 1 5 1 7 2 -2 8 3 -2 9 4 -2 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', '10 10 O 13.13 -7.78 O 19.10 -6.83 O 18.16 -9.72 O 15.09 -9.72 C:64 14.16 -6.83 O 16.64 -6.46 C:99 17.78 -7.27 C:74 17.34 -8.60 C:73 15.92 -8.60 C:86 15.50 -7.27 1 5 1 7 2 -2 8 3 -2 9 4 -2 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', 'C5H10O5', 150.051, 'W', 'C-13-43', 2437, '', '', '2', 1, NULL, NULL),
(4433, 'b-D-Ribofuranose', 'b-D-Ribofuranose', 'Carbohydrates', 'Monosaccharides', 'Furanoses', 'O[CH2:5][C@H:4]1O[C@@H:1](O)[C@H:2](O)[C@@H:3]1O', 'OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O', 'O[CH2:65][C@H:85]1O[C@@H:104](O)[C@H:78](O)[C@@H:73]1O', '10 10 O 13.13 -7.73 O 19.10 -6.78 O 18.16 -9.67 O 15.09 -9.67 C:5 14.16 -6.78 O 16.64 -6.41 C:1 17.78 -7.22 C:2 17.34 -8.55 C:3 15.92 -8.55 C:4 15.50 -7.22 1 5 1 7 2 -1 8 3 -2 9 4 -2 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', '10 10 O 13.13 -7.73 O 19.10 -6.78 O 18.16 -9.67 O 15.09 -9.67 C 14.16 -6.78 O 16.64 -6.41 C 17.78 -7.22 C 17.34 -8.55 C 15.92 -8.55 C 15.50 -7.22 1 5 1 7 2 -1 8 3 -2 9 4 -2 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', '10 10 O 13.13 -7.73 O 19.10 -6.78 O 18.16 -9.67 O 15.09 -9.67 C:65 14.16 -6.78 O 16.64 -6.41 C:104 17.78 -7.22 C:78 17.34 -8.55 C:73 15.92 -8.55 C:85 15.50 -7.22 1 5 1 7 2 -1 8 3 -2 9 4 -2 10 5 -1 6 7 1 6 10 1 7 8 1 8 9 1 9 10 1', 'C5H10O5', 150.051, 'W', 'C-13-44', 2437, '', '', '2', 1, NULL, NULL),
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(4457, 'b-D-Sorbofuranose', 'b-D-Sorbofuranose', 'Carbohydrates', 'Monosaccharides', 'Furanoses', 'O[CH2:6][C@@H:5]1O[C@:2](O)([CH2:1]O)[C@@H:3](O)[C@@H:4]1O', 'OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O', 'O[CH2:62][C@@H:81]1O[C@:106](O)([CH2:64]O)[C@@H:82](O)[C@@H:74]1O', '12 12 O 12.41 -5.96 O 18.73 -7.66 O 13.60 -10.22 O 16.69 -10.22 O 17.19 -6.70 C:6 12.68 -7.32 C:1 17.55 -8.42 O 15.16 -6.97 C:4 14.43 -9.11 C:5 14.01 -7.77 C:3 15.86 -9.11 C:2 16.31 -7.77 1 6 1 2 7 1 9 3 -2 11 4 -1 12 5 -1 10 6 -2 12 7 -2 8 10 1 8 12 1 9 10 1 9 11 1 11 12 1', '12 12 O 12.41 -5.96 O 18.73 -7.66 O 13.60 -10.22 O 16.69 -10.22 O 17.19 -6.70 C 12.68 -7.32 C 17.55 -8.42 O 15.16 -6.97 C 14.43 -9.11 C 14.01 -7.77 C 15.86 -9.11 C 16.31 -7.77 1 6 1 2 7 1 9 3 -2 11 4 -1 12 5 -1 10 6 -2 12 7 -2 8 10 1 8 12 1 9 10 1 9 11 1 11 12 1', '12 12 O 12.41 -5.96 O 18.73 -7.66 O 13.60 -10.22 O 16.69 -10.22 O 17.19 -6.70 C:62 12.68 -7.32 C:64 17.55 -8.42 O 15.16 -6.97 C:74 14.43 -9.11 C:81 14.01 -7.77 C:82 15.86 -9.11 C:106 16.31 -7.77 1 6 1 2 7 1 9 3 -2 11 4 -1 12 5 -1 10 6 -2 12 7 -2 8 10 1 8 12 1 9 10 1 9 11 1 11 12 1', 'C6H12O6', 180.061, 'W', 'C-13-68', 105, '', '', '2', 1, NULL, NULL),
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(4460, 'Monorden', '', 'Aromatics', 'Benzenes', '', '[CH3:1][C@@H:2]3[CH2:3][C@H:4]1O[C@@H:5]1[CH:6]=[CH:7][CH:8]=[CH:9][C:10](=O)[CH2:11][c:12]2[c:13](Cl)[c:14](O)[cH:15][c:16](O)[c:17]2[C:18](=O)O3', 'C[C@@H]3C[C@H]1O[C@@H]1C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O3', '[CH3:19][C@@H:70]3[CH2:36][C@H:55]1O[C@@H:55]1[CH:136]=[CH:130][CH:138]=[CH:131][C:196](=O)[CH2:45][c:132]2[c:115](Cl)[c:155](O)[cH:103][c:155](O)[c:112]2[C:167](=O)O3', '25 27 C:1 16.14 -4.59 O 17.35 -9.49 O 12.50 -5.29 O 13.72 -11.59 O 11.29 -7.39 Cl 16.14 -10.19 C:8 19.78 -8.09 C:7 20.99 -7.39 C:9 18.57 -7.39 C:6 20.99 -5.99 C:15 12.50 -9.49 C:11 16.14 -7.39 C:3 17.35 -5.29 O 14.93 -5.29 O 18.57 -4.59 C:10 17.35 -8.09 C:18 13.72 -5.99 C:14 13.72 -10.19 C:16 12.50 -8.09 C:13 14.93 -9.49 C:12 14.93 -8.09 C:17 13.72 -7.39 C:2 16.14 -5.99 C:5 19.78 -5.29 C:4 18.57 -5.99 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 7 9 2 8 10 2 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 24 15 -2 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1', '25 27 C 16.14 -4.59 O 17.35 -9.49 O 12.50 -5.29 O 13.72 -11.59 O 11.29 -7.39 Cl 16.14 -10.19 C 19.78 -8.09 C 20.99 -7.39 C 18.57 -7.39 C 20.99 -5.99 C 12.50 -9.49 C 16.14 -7.39 C 17.35 -5.29 O 14.93 -5.29 O 18.57 -4.59 C 17.35 -8.09 C 13.72 -5.99 C 13.72 -10.19 C 12.50 -8.09 C 14.93 -9.49 C 14.93 -8.09 C 13.72 -7.39 C 16.14 -5.99 C 19.78 -5.29 C 18.57 -5.99 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 7 9 2 8 10 2 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 24 15 -2 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1', '25 27 C:19 16.14 -4.59 O 17.35 -9.49 O 12.50 -5.29 O 13.72 -11.59 O 11.29 -7.39 Cl 16.14 -10.19 C:138 19.78 -8.09 C:130 20.99 -7.39 C:131 18.57 -7.39 C:136 20.99 -5.99 C:103 12.50 -9.49 C:45 16.14 -7.39 C:36 17.35 -5.29 O 14.93 -5.29 O 18.57 -4.59 C:196 17.35 -8.09 C:167 13.72 -5.99 C:155 13.72 -10.19 C:155 12.50 -8.09 C:115 14.93 -9.49 C:132 14.93 -8.09 C:112 13.72 -7.39 C:70 16.14 -5.99 C:55 19.78 -5.29 C:55 18.57 -5.99 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 7 9 2 8 10 2 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 24 15 -2 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1', 'C18H17ClO6', 364.642, 'D', 'np03_829_1', 856, '', '', '2', 1, NULL, NULL),
(4461, 'Pochonin A', '', 'Aromatics', 'Benzenes', '', '[CH3:1][C@@H:2]3[CH2:3][C@H:4]1O[C@@H:5]1[CH2:6][CH2:7][CH:8]=[CH:9][C:10](=O)[CH2:11][c:12]2[c:13](Cl)[c:14](O)[cH:15][c:16](O)[c:17]2[C:18](=O)O3', 'C[C@@H]3C[C@H]1O[C@@H]1CCC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O3', '[CH3:18][C@@H:71]3[CH2:37][C@H:54]1O[C@@H:56]1[CH2:30][CH2:28][CH:149]=[CH:130][C:196](=O)[CH2:43][c:134]2[c:114](Cl)[c:158](O)[cH:103][c:157](O)[c:112]2[C:168](=O)O3', '25 27 C:1 16.14 -4.54 O 17.34 -9.44 O 12.50 -5.24 O 13.73 -11.54 O 11.29 -7.34 Cl 16.14 -10.14 C:8 19.77 -8.04 C:7 20.98 -7.34 C:9 18.56 -7.34 C:6 20.98 -5.94 C:15 12.50 -9.44 C:11 16.14 -7.34 C:3 17.34 -5.24 O 14.94 -5.24 O 18.56 -4.54 C:10 17.34 -8.04 C:18 13.73 -5.94 C:14 13.73 -10.14 C:16 12.50 -8.04 C:13 14.94 -9.44 C:12 14.94 -8.04 C:17 13.73 -7.34 C:2 16.14 -5.94 C:5 19.77 -5.24 C:4 18.56 -5.94 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 7 9 2 8 10 1 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 24 15 -2 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1', '25 27 C 16.14 -4.54 O 17.34 -9.44 O 12.50 -5.24 O 13.73 -11.54 O 11.29 -7.34 Cl 16.14 -10.14 C 19.77 -8.04 C 20.98 -7.34 C 18.56 -7.34 C 20.98 -5.94 C 12.50 -9.44 C 16.14 -7.34 C 17.34 -5.24 O 14.94 -5.24 O 18.56 -4.54 C 17.34 -8.04 C 13.73 -5.94 C 13.73 -10.14 C 12.50 -8.04 C 14.94 -9.44 C 14.94 -8.04 C 13.73 -7.34 C 16.14 -5.94 C 19.77 -5.24 C 18.56 -5.94 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 7 9 2 8 10 1 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 24 15 -2 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1', '25 27 C:18 16.14 -4.54 O 17.34 -9.44 O 12.50 -5.24 O 13.73 -11.54 O 11.29 -7.34 Cl 16.14 -10.14 C:149 19.77 -8.04 C:28 20.98 -7.34 C:130 18.56 -7.34 C:30 20.98 -5.94 C:103 12.50 -9.44 C:43 16.14 -7.34 C:37 17.34 -5.24 O 14.94 -5.24 O 18.56 -4.54 C:196 17.34 -8.04 C:168 13.73 -5.94 C:158 13.73 -10.14 C:157 12.50 -8.04 C:114 14.94 -9.44 C:134 14.94 -8.04 C:112 13.73 -7.34 C:71 16.14 -5.94 C:56 19.77 -5.24 C:54 18.56 -5.94 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 7 9 2 8 10 1 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 24 15 -2 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1', 'C18H19ClO6', 366.642, 'D', 'np03_829_2', 856, '', '', '2', 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
(4462, 'Monocillin III', '', 'Aromatics', 'Benzenes', '', '[CH3:1][C@@H:2]3[CH2:3][C@H:4]1O[C@@H:5]1[CH2:6][CH2:7][CH:8]=[CH:9][C:10](=O)[CH2:11][c:12]2[cH:13][c:14](O)[cH:15][c:16](O)[c:17]2[C:18](=O)O3', 'C[C@@H]3C[C@H]1O[C@@H]1CCC=CC(=O)Cc2cc(O)cc(O)c2C(=O)O3', '[CH3:18][C@@H:71]3[CH2:36][C@H:55]1O[C@@H:56]1[CH2:30][CH2:28][CH:150]=[CH:131][C:197](=O)[CH2:46][c:139]2[cH:112][c:162](O)[cH:102][c:164](O)[c:107]2[C:171](=O)O3', '24 26 C:1 16.14 -4.54 O 17.34 -9.44 O 12.49 -5.24 O 13.73 -11.54 O 11.28 -7.34 C:8 19.77 -8.04 C:7 20.97 -7.34 C:9 18.56 -7.34 C:6 20.97 -5.94 C:15 12.49 -9.44 C:11 16.14 -7.34 C:3 17.34 -5.24 O 14.94 -5.24 O 18.56 -4.54 C:10 17.34 -8.04 C:18 13.73 -5.94 C:14 13.73 -10.14 C:16 12.49 -8.04 C:13 14.94 -9.44 C:12 14.94 -8.04 C:17 13.73 -7.34 C:2 16.14 -5.94 C:5 19.77 -5.24 C:4 18.56 -5.94 22 1 -2 2 15 2 3 16 2 4 17 1 5 18 1 6 7 1 6 8 2 7 9 1 8 15 1 9 23 1 10 17 1 10 18 2 11 15 1 11 20 1 12 22 1 12 24 1 13 16 1 13 22 1 23 14 -2 24 14 -1 16 21 1 17 19 2 18 21 1 19 20 1 20 21 2 23 24 1', '24 26 C 16.14 -4.54 O 17.34 -9.44 O 12.49 -5.24 O 13.73 -11.54 O 11.28 -7.34 C 19.77 -8.04 C 20.97 -7.34 C 18.56 -7.34 C 20.97 -5.94 C 12.49 -9.44 C 16.14 -7.34 C 17.34 -5.24 O 14.94 -5.24 O 18.56 -4.54 C 17.34 -8.04 C 13.73 -5.94 C 13.73 -10.14 C 12.49 -8.04 C 14.94 -9.44 C 14.94 -8.04 C 13.73 -7.34 C 16.14 -5.94 C 19.77 -5.24 C 18.56 -5.94 22 1 -2 2 15 2 3 16 2 4 17 1 5 18 1 6 7 1 6 8 2 7 9 1 8 15 1 9 23 1 10 17 1 10 18 2 11 15 1 11 20 1 12 22 1 12 24 1 13 16 1 13 22 1 23 14 -2 24 14 -1 16 21 1 17 19 2 18 21 1 19 20 1 20 21 2 23 24 1', '24 26 C:18 16.14 -4.54 O 17.34 -9.44 O 12.49 -5.24 O 13.73 -11.54 O 11.28 -7.34 C:150 19.77 -8.04 C:28 20.97 -7.34 C:131 18.56 -7.34 C:30 20.97 -5.94 C:102 12.49 -9.44 C:46 16.14 -7.34 C:36 17.34 -5.24 O 14.94 -5.24 O 18.56 -4.54 C:197 17.34 -8.04 C:171 13.73 -5.94 C:162 13.73 -10.14 C:164 12.49 -8.04 C:112 14.94 -9.44 C:139 14.94 -8.04 C:107 13.73 -7.34 C:71 16.14 -5.94 C:56 19.77 -5.24 C:55 18.56 -5.94 22 1 -2 2 15 2 3 16 2 4 17 1 5 18 1 6 7 1 6 8 2 7 9 1 8 15 1 9 23 1 10 17 1 10 18 2 11 15 1 11 20 1 12 22 1 12 24 1 13 16 1 13 22 1 23 14 -2 24 14 -1 16 21 1 17 19 2 18 21 1 19 20 1 20 21 2 23 24 1', 'C18H20O6', 332.189, 'D', 'np03_829_3', 856, '', '', '2', 1, NULL, NULL),
(4463, 'Pochonin B', '', 'Aromatics', 'Benzenes', '', '[CH3:1][C@@H:2]3[CH2:3][C@H:4]1O[C@@H:5]1[CH2:6][C@H:7](O)[CH:8]=[CH:9][C:10](=O)[CH2:11][c:12]2[c:13](Cl)[c:14](O)[cH:15][c:16](O)[c:17]2[C:18](=O)O3', 'C[C@@H]3C[C@H]1O[C@@H]1C[C@H](O)C=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O3', '[CH3:18][C@@H:71]3[CH2:36][C@H:55]1O[C@@H:54]1[CH2:40][C@H:68](O)[CH:150]=[CH:127][C:196](=O)[CH2:44][c:134]2[c:113](Cl)[c:158](O)[cH:103][c:157](O)[c:111]2[C:168](=O)O3', '26 28 C:1 15.53 -4.54 O 16.73 -9.44 O 11.88 -5.24 O 13.12 -11.54 O 10.67 -7.34 Cl 15.53 -10.14 C:8 19.16 -8.04 C:7 20.36 -7.34 C:9 17.95 -7.34 C:6 20.36 -5.94 C:15 11.88 -9.44 C:11 15.53 -7.34 C:3 16.73 -5.24 O 14.33 -5.24 O 17.95 -4.54 C:10 16.73 -8.04 C:18 13.12 -5.94 C:14 13.12 -10.14 C:16 11.88 -8.04 C:13 14.33 -9.44 C:12 14.33 -8.04 C:17 13.12 -7.34 C:2 15.53 -5.94 C:5 19.16 -5.24 C:4 17.95 -5.94 O 21.57 -8.04 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 7 9 2 8 10 1 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 24 15 -2 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1 8 26 -2', '26 28 C 15.53 -4.54 O 16.73 -9.44 O 11.88 -5.24 O 13.12 -11.54 O 10.67 -7.34 Cl 15.53 -10.14 C 19.16 -8.04 C 20.36 -7.34 C 17.95 -7.34 C 20.36 -5.94 C 11.88 -9.44 C 15.53 -7.34 C 16.73 -5.24 O 14.33 -5.24 O 17.95 -4.54 C 16.73 -8.04 C 13.12 -5.94 C 13.12 -10.14 C 11.88 -8.04 C 14.33 -9.44 C 14.33 -8.04 C 13.12 -7.34 C 15.53 -5.94 C 19.16 -5.24 C 17.95 -5.94 O 21.57 -8.04 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 7 9 2 8 10 1 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 24 15 -2 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1 8 26 -2', '26 28 C:18 15.53 -4.54 O 16.73 -9.44 O 11.88 -5.24 O 13.12 -11.54 O 10.67 -7.34 Cl 15.53 -10.14 C:150 19.16 -8.04 C:68 20.36 -7.34 C:127 17.95 -7.34 C:40 20.36 -5.94 C:103 11.88 -9.44 C:44 15.53 -7.34 C:36 16.73 -5.24 O 14.33 -5.24 O 17.95 -4.54 C:196 16.73 -8.04 C:168 13.12 -5.94 C:158 13.12 -10.14 C:157 11.88 -8.04 C:113 14.33 -9.44 C:134 14.33 -8.04 C:111 13.12 -7.34 C:71 15.53 -5.94 C:54 19.16 -5.24 C:55 17.95 -5.94 O 21.57 -8.04 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 7 9 2 8 10 1 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 24 15 -2 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1 8 26 -2', 'C18H19ClO7', 382.641, 'D', 'np03_829_4', 856, '', '', '2', 1, NULL, NULL),
(4464, 'Tetrahydromonorden', '', 'Aromatics', 'Benzenes', '', '[CH3:1][C@@H:2]3[CH2:3][C@H:4]1O[C@@H:5]1[CH2:6][CH2:7][CH2:8][CH2:9][C:10](=O)[CH2:11][c:12]2[c:13](Cl)[c:14](O)[cH:15][c:16](O)[c:17]2[C:18](=O)O3', 'C[C@@H]3C[C@H]1O[C@@H]1CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O3', '[CH3:20][C@@H:70]3[CH2:37][C@H:55]1O[C@@H:57]1[CH2:29][CH2:23][CH2:23][CH2:40][C:207](=O)[CH2:45][c:132]2[c:115](Cl)[c:155](O)[cH:103][c:155](O)[c:112]2[C:168](=O)O3', '25 27 C:1 16.15 -4.54 O 17.35 -9.44 O 12.50 -5.24 O 13.74 -11.54 O 11.29 -7.34 Cl 16.15 -10.14 C:8 19.78 -8.04 C:7 20.98 -7.34 C:9 18.57 -7.34 C:6 20.98 -5.94 C:15 12.50 -9.44 C:11 16.15 -7.34 C:3 17.35 -5.24 O 14.95 -5.24 O 18.57 -4.54 C:10 17.35 -8.04 C:18 13.74 -5.94 C:14 13.74 -10.14 C:16 12.50 -8.04 C:13 14.95 -9.44 C:12 14.95 -8.04 C:17 13.74 -7.34 C:2 16.15 -5.94 C:5 19.78 -5.24 C:4 18.57 -5.94 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 8 10 1 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 24 15 -2 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1 9 7 1', '25 27 C 16.15 -4.54 O 17.35 -9.44 O 12.50 -5.24 O 13.74 -11.54 O 11.29 -7.34 Cl 16.15 -10.14 C 19.78 -8.04 C 20.98 -7.34 C 18.57 -7.34 C 20.98 -5.94 C 12.50 -9.44 C 16.15 -7.34 C 17.35 -5.24 O 14.95 -5.24 O 18.57 -4.54 C 17.35 -8.04 C 13.74 -5.94 C 13.74 -10.14 C 12.50 -8.04 C 14.95 -9.44 C 14.95 -8.04 C 13.74 -7.34 C 16.15 -5.94 C 19.78 -5.24 C 18.57 -5.94 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 8 10 1 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 24 15 -2 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1 9 7 1', '25 27 C:20 16.15 -4.54 O 17.35 -9.44 O 12.50 -5.24 O 13.74 -11.54 O 11.29 -7.34 Cl 16.15 -10.14 C:23 19.78 -8.04 C:23 20.98 -7.34 C:40 18.57 -7.34 C:29 20.98 -5.94 C:103 12.50 -9.44 C:45 16.15 -7.34 C:37 17.35 -5.24 O 14.95 -5.24 O 18.57 -4.54 C:207 17.35 -8.04 C:168 13.74 -5.94 C:155 13.74 -10.14 C:155 12.50 -8.04 C:115 14.95 -9.44 C:132 14.95 -8.04 C:112 13.74 -7.34 C:70 16.15 -5.94 C:57 19.78 -5.24 C:55 18.57 -5.94 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 8 10 1 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 24 15 -2 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1 9 7 1', 'C18H21ClO6', 368.642, 'D', 'np03_829_5', 856, '', '', '2', 1, NULL, NULL),
(4465, 'Pochonin C', '', 'Aromatics', 'Benzenes', '', '[CH3:1][C@@H:2]2[CH2:3][C@@H:4](O)[CH:5](Cl)[CH:6]=[CH:7][CH:8]=[CH:9][C:10](=O)[CH2:11][c:12]1[c:13](Cl)[c:14](O)[cH:15][c:16](O)[c:17]1[C:18](=O)O2', 'C[C@@H]2C[C@@H](O)C(Cl)C=CC=CC(=O)Cc1c(Cl)c(O)cc(O)c1C(=O)O2', '[CH3:19][C@@H:69]2[CH2:37][C@@H:71](O)[CH:60](Cl)[CH:137]=[CH:130][CH:139]=[CH:132][C:197](=O)[CH2:44][c:133]1[c:115](Cl)[c:155](O)[cH:103][c:155](O)[c:112]1[C:166](=O)O2', '26 27 C:1 16.15 -4.93 O 17.35 -9.83 O 12.50 -5.63 O 13.74 -11.93 O 11.29 -7.73 Cl 16.15 -10.53 C:8 19.78 -8.43 C:7 20.98 -7.73 C:9 18.57 -7.73 C:6 20.98 -6.33 C:15 12.50 -9.83 C:11 16.15 -7.73 C:3 17.35 -5.63 O 14.95 -5.63 O 18.57 -4.93 C:10 17.35 -8.43 C:18 13.74 -6.33 C:14 13.74 -10.53 C:16 12.50 -8.43 C:13 14.95 -9.83 C:12 14.95 -8.43 C:17 13.74 -7.73 C:2 16.15 -6.33 C:5 19.78 -5.63 C:4 18.57 -6.33 Cl 19.79 -4.23 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 8 10 2 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1 9 7 2 24 26 1', '26 27 C 16.15 -4.93 O 17.35 -9.83 O 12.50 -5.63 O 13.74 -11.93 O 11.29 -7.73 Cl 16.15 -10.53 C 19.78 -8.43 C 20.98 -7.73 C 18.57 -7.73 C 20.98 -6.33 C 12.50 -9.83 C 16.15 -7.73 C 17.35 -5.63 O 14.95 -5.63 O 18.57 -4.93 C 17.35 -8.43 C 13.74 -6.33 C 13.74 -10.53 C 12.50 -8.43 C 14.95 -9.83 C 14.95 -8.43 C 13.74 -7.73 C 16.15 -6.33 C 19.78 -5.63 C 18.57 -6.33 Cl 19.79 -4.23 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 8 10 2 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1 9 7 2 24 26 1', '26 27 C:19 16.15 -4.93 O 17.35 -9.83 O 12.50 -5.63 O 13.74 -11.93 O 11.29 -7.73 Cl 16.15 -10.53 C:139 19.78 -8.43 C:130 20.98 -7.73 C:132 18.57 -7.73 C:137 20.98 -6.33 C:103 12.50 -9.83 C:44 16.15 -7.73 C:37 17.35 -5.63 O 14.95 -5.63 O 18.57 -4.93 C:197 17.35 -8.43 C:166 13.74 -6.33 C:155 13.74 -10.53 C:155 12.50 -8.43 C:115 14.95 -9.83 C:133 14.95 -8.43 C:112 13.74 -7.73 C:69 16.15 -6.33 C:60 19.78 -5.63 C:71 18.57 -6.33 Cl 19.79 -4.23 23 1 -2 2 16 2 3 17 2 4 18 1 5 19 1 6 20 1 7 8 1 8 10 2 9 16 1 10 24 1 11 18 1 11 19 2 12 16 1 12 21 1 13 23 1 13 25 1 14 17 1 14 23 1 25 15 -1 17 22 1 18 20 2 19 22 1 20 21 1 21 22 2 24 25 1 9 7 2 24 26 1', 'C18H18Cl2O6', 401.094, 'D', 'np03_829_6', 856, '', '', '2', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(4495, '', '16a-Acethoxy-7b,17,18-trihydroxy-ent-kaurane', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]13[CH2:11][CH2:12][C@H:13]2[CH2:14][C@:8]1([CH2:15][C@:16]2(O)[CH2:17]O[C:17001]([CH3:17002])=O)[C@@H:7](O[C:7001]([CH3:7002])=O)[CH2:6][C@:5]4([H])[C@@:4]([CH3:19])([CH2:18]O[C:18001]([CH3:18002])=O)[CH2:3][CH2:2][CH2:1][C@@:10]34[CH3:20]', '[H][C@@]13CC[C@H]2C[C@]1(C[C@]2(O)COC(C)=O)[C@@H](OC(C)=O)C[C@]4([H])[C@@](C)(COC(C)=O)CCC[C@@]34C', '[H][C@@:52]13[CH2:18][CH2:26][C@H:46]2[CH2:36][C@:47]1([CH2:49][C@:79]2(O)[CH2:68]O[C:9999]([CH3:9999])=O)[C@@H:80](O[C:9999]([CH3:9999])=O)[CH2:25][C@:42]4([H])[C@@:36]([CH3:17])([CH2:72]O[C:9999]([CH3:9999])=O)[CH2:35][CH2:18][CH2:39][C@@:39]34[CH3:18]', '35 38 H 14.20 -6.53 H 13.00 -8.63 C:17 19.12 -4.62 C:19 10.74 -9.09 C:20 12.98 -4.66 O 12.30 -10.52 O 16.63 -8.09 C:2 10.55 -6.06 C:18 12.71 -9.18 C:12 15.41 -3.25 C:3 10.55 -7.43 C:1 11.74 -5.36 C:11 14.20 -3.95 C:15 16.95 -6.35 C:6 14.20 -8.15 C:14 16.60 -5.36 C:16 17.74 -4.94 C:7 15.41 -7.43 C:13 16.60 -3.95 C:9 14.20 -5.36 C:5 12.98 -7.43 C:4 11.74 -8.15 C:10 12.98 -6.06 C:8 15.41 -6.06 O 20.07 -5.64 C:17001 19.67 -6.98 O 18.30 -7.30 C:17002 20.62 -8.00 C:7001 16.65 -9.49 C:7002 17.90 -10.15 O 15.47 -10.22 C:18001 13.25 -11.54 O 12.84 -12.88 C:18002 14.62 -11.23 O 17.95 -3.56 20 1 -1 21 2 -1 17 3 -1 22 4 -2 23 5 -2 6 9 1 18 7 -1 8 11 1 8 12 1 22 9 -1 10 13 1 10 19 1 11 22 1 12 23 1 13 20 1 14 17 1 14 24 1 15 18 1 15 21 1 19 16 -2 24 16 -2 17 19 1 18 24 1 20 23 1 20 24 1 21 22 1 21 23 1 3 25 1 25 26 1 26 27 2 26 28 1 7 29 1 29 30 1 29 31 2 6 32 1 32 33 2 32 34 1 17 35 -2', '35 38 H 14.20 -6.53 H 13.00 -8.63 C 19.12 -4.62 C 10.74 -9.09 C 12.98 -4.66 O 12.30 -10.52 O 16.63 -8.09 C 10.55 -6.06 C 12.71 -9.18 C 15.41 -3.25 C 10.55 -7.43 C 11.74 -5.36 C 14.20 -3.95 C 16.95 -6.35 C 14.20 -8.15 C 16.60 -5.36 C 17.74 -4.94 C 15.41 -7.43 C 16.60 -3.95 C 14.20 -5.36 C 12.98 -7.43 C 11.74 -8.15 C 12.98 -6.06 C 15.41 -6.06 O 20.07 -5.64 C 19.67 -6.98 O 18.30 -7.30 C 20.62 -8.00 C 16.65 -9.49 C 17.90 -10.15 O 15.47 -10.22 C 13.25 -11.54 O 12.84 -12.88 C 14.62 -11.23 O 17.95 -3.56 20 1 -1 21 2 -1 17 3 -1 22 4 -2 23 5 -2 6 9 1 18 7 -1 8 11 1 8 12 1 22 9 -1 10 13 1 10 19 1 11 22 1 12 23 1 13 20 1 14 17 1 14 24 1 15 18 1 15 21 1 19 16 -2 24 16 -2 17 19 1 18 24 1 20 23 1 20 24 1 21 22 1 21 23 1 3 25 1 25 26 1 26 27 2 26 28 1 7 29 1 29 30 1 29 31 2 6 32 1 32 33 2 32 34 1 17 35 -2', '35 38 H 14.20 -6.53 H 13.00 -8.63 C:68 19.12 -4.62 C:17 10.74 -9.09 C:18 12.98 -4.66 O 12.30 -10.52 O 16.63 -8.09 C:18 10.55 -6.06 C:72 12.71 -9.18 C:26 15.41 -3.25 C:35 10.55 -7.43 C:39 11.74 -5.36 C:18 14.20 -3.95 C:49 16.95 -6.35 C:25 14.20 -8.15 C:36 16.60 -5.36 C:79 17.74 -4.94 C:80 15.41 -7.43 C:46 16.60 -3.95 C:52 14.20 -5.36 C:42 12.98 -7.43 C:36 11.74 -8.15 C:39 12.98 -6.06 C:47 15.41 -6.06 O 20.07 -5.64 C 19.67 -6.98 O 18.30 -7.30 C 20.62 -8.00 C 16.65 -9.49 C 17.90 -10.15 O 15.47 -10.22 C 13.25 -11.54 O 12.84 -12.88 C 14.62 -11.23 O 17.95 -3.56 20 1 -1 21 2 -1 17 3 -1 22 4 -2 23 5 -2 6 9 1 18 7 -1 8 11 1 8 12 1 22 9 -1 10 13 1 10 19 1 11 22 1 12 23 1 13 20 1 14 17 1 14 24 1 15 18 1 15 21 1 19 16 -2 24 16 -2 17 19 1 18 24 1 20 23 1 20 24 1 21 22 1 21 23 1 3 25 1 25 26 1 26 27 2 26 28 1 7 29 1 29 30 1 29 31 2 6 32 1 32 33 2 32 34 1 17 35 -2', 'C26H40O7', 464.29, 'C', 'np03_327_8', 644, 'Coussarea paniculata', '', '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
(4496, '7b,16a,17,18-Tetraacethoxy-ent-kaurane', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]13[CH2:11][CH2:12][C@H:13]2[CH2:14][C@:8]1([CH2:15][C@@:16]2([CH2:17]O[C:17001]([CH3:17002])=O)O[C:16001]([CH3:16002])=O)[C@@H:7](O[C:7001]([CH3:7002])=O)[CH2:6][C@:5]4([H])[C@@:4]([CH3:19])([CH2:18]O[C:18001]([CH3:18002])=O)[CH2:3][CH2:2][CH2:1][C@@:10]34[CH3:20]', '[H][C@@]13CC[C@H]2C[C@]1(C[C@@]2(COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)C[C@]4([H])[C@@](C)(COC(C)=O)CCC[C@@]34C', '[H][C@@:51]13[CH2:18][CH2:26][C@H:43]2[CH2:36][C@:47]1([CH2:48][C@@:90]2([CH2:63]O[C:9999]([CH3:9999])=O)O[C:9999]([CH3:9999])=O)[C@@H:80](O[C:9999]([CH3:9999])=O)[CH2:25][C@:41]4([H])[C@@:36]([CH3:17])([CH2:72]O[C:9999]([CH3:9999])=O)[CH2:35][CH2:18][CH2:39][C@@:38]34[CH3:18]', '38 41 H 14.20 -7.31 H 13.00 -9.41 C:18002 14.62 -12.01 C:17002 20.62 -8.78 C:7002 17.90 -10.93 C:19 10.74 -9.87 C:20 12.98 -5.44 O 12.84 -13.66 O 18.30 -8.08 O 15.47 -11.00 O 17.95 -4.34 C:2 10.55 -6.84 C:12 15.41 -4.03 C:3 10.55 -8.21 C:1 11.74 -6.14 C:11 14.20 -4.73 C:18 12.71 -9.96 C:17 19.12 -5.40 C:6 14.20 -8.93 C:14 16.60 -6.14 C:15 16.95 -7.13 O 12.30 -11.30 O 20.07 -6.42 O 16.63 -8.87 C:18001 13.25 -12.32 C:17001 19.67 -7.76 C:7001 16.65 -10.27 C:13 16.60 -4.73 C:7 15.41 -8.21 C:4 11.74 -8.93 C:9 14.20 -6.14 C:5 12.98 -8.21 C:16 17.74 -5.72 C:10 12.98 -6.84 C:8 15.41 -6.84 C:16001 19.26 -3.83 C:16002 19.47 -2.45 O 20.35 -4.71 31 1 -1 32 2 -1 3 25 1 4 26 1 5 27 1 30 6 -2 34 7 -2 8 25 2 9 26 2 10 27 2 33 11 -2 12 14 1 12 15 1 13 16 1 13 28 1 14 30 1 15 34 1 16 31 1 17 22 1 30 17 -1 18 23 1 33 18 -1 19 29 1 19 32 1 28 20 -2 35 20 -2 21 33 1 21 35 1 22 25 1 23 26 1 24 27 1 29 24 -1 28 33 1 29 35 1 30 32 1 31 34 1 31 35 1 32 34 1 11 36 1 36 37 1 36 38 2', '38 41 H 14.20 -7.31 H 13.00 -9.41 C 14.62 -12.01 C 20.62 -8.78 C 17.90 -10.93 C 10.74 -9.87 C 12.98 -5.44 O 12.84 -13.66 O 18.30 -8.08 O 15.47 -11.00 O 17.95 -4.34 C 10.55 -6.84 C 15.41 -4.03 C 10.55 -8.21 C 11.74 -6.14 C 14.20 -4.73 C 12.71 -9.96 C 19.12 -5.40 C 14.20 -8.93 C 16.60 -6.14 C 16.95 -7.13 O 12.30 -11.30 O 20.07 -6.42 O 16.63 -8.87 C 13.25 -12.32 C 19.67 -7.76 C 16.65 -10.27 C 16.60 -4.73 C 15.41 -8.21 C 11.74 -8.93 C 14.20 -6.14 C 12.98 -8.21 C 17.74 -5.72 C 12.98 -6.84 C 15.41 -6.84 C 19.26 -3.83 C 19.47 -2.45 O 20.35 -4.71 31 1 -1 32 2 -1 3 25 1 4 26 1 5 27 1 30 6 -2 34 7 -2 8 25 2 9 26 2 10 27 2 33 11 -2 12 14 1 12 15 1 13 16 1 13 28 1 14 30 1 15 34 1 16 31 1 17 22 1 30 17 -1 18 23 1 33 18 -1 19 29 1 19 32 1 28 20 -2 35 20 -2 21 33 1 21 35 1 22 25 1 23 26 1 24 27 1 29 24 -1 28 33 1 29 35 1 30 32 1 31 34 1 31 35 1 32 34 1 11 36 1 36 37 1 36 38 2', '38 41 H 14.20 -7.31 H 13.00 -9.41 C 14.62 -12.01 C 20.62 -8.78 C 17.90 -10.93 C:17 10.74 -9.87 C:18 12.98 -5.44 O 12.84 -13.66 O 18.30 -8.08 O 15.47 -11.00 O 17.95 -4.34 C:18 10.55 -6.84 C:26 15.41 -4.03 C:35 10.55 -8.21 C:39 11.74 -6.14 C:18 14.20 -4.73 C:72 12.71 -9.96 C:63 19.12 -5.40 C:25 14.20 -8.93 C:36 16.60 -6.14 C:48 16.95 -7.13 O 12.30 -11.30 O 20.07 -6.42 O 16.63 -8.87 C 13.25 -12.32 C 19.67 -7.76 C 16.65 -10.27 C:43 16.60 -4.73 C:80 15.41 -8.21 C:36 11.74 -8.93 C:51 14.20 -6.14 C:41 12.98 -8.21 C:90 17.74 -5.72 C:38 12.98 -6.84 C:47 15.41 -6.84 C 19.26 -3.83 C 19.47 -2.45 O 20.35 -4.71 31 1 -1 32 2 -1 3 25 1 4 26 1 5 27 1 30 6 -2 34 7 -2 8 25 2 9 26 2 10 27 2 33 11 -2 12 14 1 12 15 1 13 16 1 13 28 1 14 30 1 15 34 1 16 31 1 17 22 1 30 17 -1 18 23 1 33 18 -1 19 29 1 19 32 1 28 20 -2 35 20 -2 21 33 1 21 35 1 22 25 1 23 26 1 24 27 1 29 24 -1 28 33 1 29 35 1 30 32 1 31 34 1 31 35 1 32 34 1 11 36 1 36 37 1 36 38 2', 'C28H42O8', 506.311, 'C', 'np03_327_9', 644, 'Coussarea paniculata', '', '2', 1, NULL, NULL),
(4497, '7a,9b,18-Trihydroxy-ent-kaur-16-ene', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][C@@H:7](O)[C@:8]14[CH2:15][C:16](=[CH2:17])[C@@H:13]([CH2:12][CH2:11][C@@:9]1(O)[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:19])[CH2:18]O)[CH2:14]4', '[H][C@]23C[C@@H](O)[C@]14CC(=C)[C@@H](CC[C@@]1(O)[C@]2(C)CCC[C@]3(C)CO)C4', '[H][C@:39]23[CH2:29][C@@H:71](O)[C@:55]14[CH2:37][C:155](=[CH2:103])[C@@H:42]([CH2:34][CH2:31][C@@:79]1(O)[C@:44]2([CH3:20])[CH2:32][CH2:18][CH2:35][C@:38]3([CH3:18])[CH2:72]O)[CH2:30]4', '24 27 H 13.72 -9.80 C:17 19.82 -5.82 C:19 11.47 -10.26 C:20 13.70 -5.86 O 13.03 -11.68 O 17.34 -9.27 C:2 11.29 -7.26 C:18 13.43 -10.35 C:12 16.13 -4.46 C:3 11.29 -8.61 C:1 12.47 -6.56 C:11 14.93 -5.16 C:15 17.66 -7.55 C:6 14.93 -9.33 C:14 17.31 -6.56 C:16 18.45 -6.14 C:7 16.13 -8.61 C:13 17.31 -5.16 C:9 14.93 -6.56 C:5 13.70 -8.61 C:4 12.47 -9.33 C:10 13.70 -7.26 C:8 16.13 -7.26 O 14.93 -7.95 20 1 -1 2 16 2 21 3 -2 22 4 -2 5 8 1 17 6 -2 7 10 1 7 11 1 21 8 -1 9 12 1 9 18 1 10 21 1 11 22 1 12 19 1 13 16 1 13 23 1 14 17 1 14 20 1 18 15 -2 23 15 -2 16 18 1 17 23 1 19 22 1 19 23 1 20 21 1 20 22 1 19 24 -1', '24 27 H 13.72 -9.80 C 19.82 -5.82 C 11.47 -10.26 C 13.70 -5.86 O 13.03 -11.68 O 17.34 -9.27 C 11.29 -7.26 C 13.43 -10.35 C 16.13 -4.46 C 11.29 -8.61 C 12.47 -6.56 C 14.93 -5.16 C 17.66 -7.55 C 14.93 -9.33 C 17.31 -6.56 C 18.45 -6.14 C 16.13 -8.61 C 17.31 -5.16 C 14.93 -6.56 C 13.70 -8.61 C 12.47 -9.33 C 13.70 -7.26 C 16.13 -7.26 O 14.93 -7.95 20 1 -1 2 16 2 21 3 -2 22 4 -2 5 8 1 17 6 -2 7 10 1 7 11 1 21 8 -1 9 12 1 9 18 1 10 21 1 11 22 1 12 19 1 13 16 1 13 23 1 14 17 1 14 20 1 18 15 -2 23 15 -2 16 18 1 17 23 1 19 22 1 19 23 1 20 21 1 20 22 1 19 24 -1', '24 27 H 13.72 -9.80 C:103 19.82 -5.82 C:18 11.47 -10.26 C:20 13.70 -5.86 O 13.03 -11.68 O 17.34 -9.27 C:18 11.29 -7.26 C:72 13.43 -10.35 C:34 16.13 -4.46 C:35 11.29 -8.61 C:32 12.47 -6.56 C:31 14.93 -5.16 C:37 17.66 -7.55 C:29 14.93 -9.33 C:30 17.31 -6.56 C:155 18.45 -6.14 C:71 16.13 -8.61 C:42 17.31 -5.16 C:79 14.93 -6.56 C:39 13.70 -8.61 C:38 12.47 -9.33 C:44 13.70 -7.26 C:55 16.13 -7.26 O 14.93 -7.95 20 1 -1 2 16 2 21 3 -2 22 4 -2 5 8 1 17 6 -2 7 10 1 7 11 1 21 8 -1 9 12 1 9 18 1 10 21 1 11 22 1 12 19 1 13 16 1 13 23 1 14 17 1 14 20 1 18 15 -2 23 15 -2 16 18 1 17 23 1 19 22 1 19 23 1 20 21 1 20 22 1 19 24 -1', 'C20H32O3', 320.22, 'C', 'np03_327_10', 644, 'Coussarea paniculata', '', '2', 1, NULL, NULL),
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(4509, 'Asperpyrone C', '', 'Chromans', 'Chromones', '', '[CH3:8001]O[C:8]3=[CH:9][c:13]2[cH:10][c:14]1o[c:2]([CH3:2001])[cH:3][c:4](=O)[c:11]1[cH:5][c:12]2[CH:6](O[CH3:6001])[CH:7]3[c:106]5[c:105](O)[c:111]4[c:104](=O)[cH:103][c:102]([CH3:102001])o[c:114]4[c:113]6[c:110](O[CH3:110001])[cH:109][c:108](O[CH3:108001])[cH:107][c:112]56', 'COC3=Cc2cc1oc(C)cc(=O)c1cc2C(OC)C3c5c(O)c4c(=O)cc(C)oc4c6c(OC)cc(OC)cc56', '[CH3:56]O[C:160]3=[CH:102][c:141]2[cH:101][c:153]1o[c:168]([CH3:21])[cH:107][c:185](=O)[c:105]1[cH:162][c:112]2[CH:158](O[CH3:62])[CH:118]3[c:110]5[c:154](O)[c:108]4[c:183](=O)[cH:110][c:167]([CH3:21])o[c:156]4[c:105]6[c:159](O[CH3:56])[cH:97][c:161](O[CH3:55])[cH:97][c:141]56', '41 46 C:8001 12.53 -8.43 C:108001 10.12 -5.64 C:110001 12.54 -1.42 C:6001 19.83 -8.43 C:2001 18.61 -16.11 C:102001 17.40 -0.02 O 21.03 -11.91 O 19.82 -4.24 O 18.61 -6.34 C:9 14.97 -9.82 C:109 12.54 -4.24 C:3 19.82 -14.01 C:103 18.61 -2.13 C:107 13.75 -6.34 C:10 16.19 -11.91 C:5 18.61 -10.51 O 13.75 -7.73 O 11.33 -6.34 O 13.75 -2.13 O 18.61 -7.73 O 17.40 -14.01 O 16.19 -2.13 C:8 14.97 -8.43 C:2 18.61 -14.71 C:102 17.40 -1.42 C:108 12.54 -5.64 C:13 16.19 -10.51 C:105 17.40 -5.64 C:110 13.75 -3.54 C:12 17.40 -9.82 C:106 16.19 -6.34 C:4 19.82 -12.61 C:104 18.61 -3.54 C:14 17.40 -12.61 C:112 14.97 -5.64 C:11 18.61 -11.91 C:114 16.19 -3.54 C:111 17.40 -4.24 C:113 14.97 -4.24 C:6 17.40 -8.43 C:7 16.19 -7.73 1 17 1 2 18 1 3 19 1 4 20 1 5 24 1 6 25 1 7 32 2 8 33 2 9 28 1 10 23 2 10 27 1 11 26 1 11 29 2 12 24 2 12 32 1 13 25 2 13 33 1 14 26 2 14 35 1 15 27 1 15 34 2 16 30 1 16 36 2 17 23 1 18 26 1 19 29 1 20 40 1 21 24 1 21 34 1 22 25 1 22 37 1 23 41 1 27 30 2 28 31 2 28 38 1 29 39 1 30 40 1 31 35 1 31 41 1 32 36 1 33 38 1 34 36 1 35 39 2 37 38 2 37 39 1 40 41 1', '41 46 C 12.53 -8.43 C 10.12 -5.64 C 12.54 -1.42 C 19.83 -8.43 C 18.61 -16.11 C 17.40 -0.02 O 21.03 -11.91 O 19.82 -4.24 O 18.61 -6.34 C 14.97 -9.82 C 12.54 -4.24 C 19.82 -14.01 C 18.61 -2.13 C 13.75 -6.34 C 16.19 -11.91 C 18.61 -10.51 O 13.75 -7.73 O 11.33 -6.34 O 13.75 -2.13 O 18.61 -7.73 O 17.40 -14.01 O 16.19 -2.13 C 14.97 -8.43 C 18.61 -14.71 C 17.40 -1.42 C 12.54 -5.64 C 16.19 -10.51 C 17.40 -5.64 C 13.75 -3.54 C 17.40 -9.82 C 16.19 -6.34 C 19.82 -12.61 C 18.61 -3.54 C 17.40 -12.61 C 14.97 -5.64 C 18.61 -11.91 C 16.19 -3.54 C 17.40 -4.24 C 14.97 -4.24 C 17.40 -8.43 C 16.19 -7.73 1 17 1 2 18 1 3 19 1 4 20 1 5 24 1 6 25 1 7 32 2 8 33 2 9 28 1 10 23 2 10 27 1 11 26 1 11 29 2 12 24 2 12 32 1 13 25 2 13 33 1 14 26 2 14 35 1 15 27 1 15 34 2 16 30 1 16 36 2 17 23 1 18 26 1 19 29 1 20 40 1 21 24 1 21 34 1 22 25 1 22 37 1 23 41 1 27 30 2 28 31 2 28 38 1 29 39 1 30 40 1 31 35 1 31 41 1 32 36 1 33 38 1 34 36 1 35 39 2 37 38 2 37 39 1 40 41 1', '41 46 C:56 12.53 -8.43 C:55 10.12 -5.64 C:56 12.54 -1.42 C:62 19.83 -8.43 C:21 18.61 -16.11 C:21 17.40 -0.02 O 21.03 -11.91 O 19.82 -4.24 O 18.61 -6.34 C:102 14.97 -9.82 C:97 12.54 -4.24 C:107 19.82 -14.01 C:110 18.61 -2.13 C:97 13.75 -6.34 C:101 16.19 -11.91 C:162 18.61 -10.51 O 13.75 -7.73 O 11.33 -6.34 O 13.75 -2.13 O 18.61 -7.73 O 17.40 -14.01 O 16.19 -2.13 C:160 14.97 -8.43 C:168 18.61 -14.71 C:167 17.40 -1.42 C:161 12.54 -5.64 C:141 16.19 -10.51 C:154 17.40 -5.64 C:159 13.75 -3.54 C:112 17.40 -9.82 C:110 16.19 -6.34 C:185 19.82 -12.61 C:183 18.61 -3.54 C:153 17.40 -12.61 C:141 14.97 -5.64 C:105 18.61 -11.91 C:156 16.19 -3.54 C:108 17.40 -4.24 C:105 14.97 -4.24 C:158 17.40 -8.43 C:118 16.19 -7.73 1 17 1 2 18 1 3 19 1 4 20 1 5 24 1 6 25 1 7 32 2 8 33 2 9 28 1 10 23 2 10 27 1 11 26 1 11 29 2 12 24 2 12 32 1 13 25 2 13 33 1 14 26 2 14 35 1 15 27 1 15 34 2 16 30 1 16 36 2 17 23 1 18 26 1 19 29 1 20 40 1 21 24 1 21 34 1 22 25 1 22 37 1 23 41 1 27 30 2 28 31 2 28 38 1 29 39 1 30 40 1 31 35 1 31 41 1 32 36 1 33 38 1 34 36 1 35 39 2 37 38 2 37 39 1 40 41 1', 'C32H28O9', 556.337, 'C', 'np03_136_3', 77, '', '', '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
(4510, '', '', 'Terpenoids', 'Diterpenoids', 'Vouacapanes', '[H][C@@:8]24[CH2:7][CH2:6][C@@:5]1([H])[C@@:4]([CH3:18])([C:19](=O)O)[CH2:3][CH2:2][CH2:1][C@:10]1([CH3:20])[C@@:9]2([H])[CH2:11][c:12]3o[cH:16][cH:15][c:13]3[C@@H:14]4[CH3:17]', '[H][C@@]24CC[C@@]1([H])[C@@](C)(C(=O)O)CCC[C@]1(C)[C@@]2([H])Cc3occc3[C@@H]4C', '[H][C@@:36]24[CH2:32][CH2:24][C@@:57]1([H])[C@@:44]([CH3:30])([C:185](=O)O)[CH2:38][CH2:20][CH2:40][C@:39]1([CH3:14])[C@@:46]2([H])[CH2:23][c:150]3o[cH:141][cH:110][c:123]3[C@@H:32]4[CH3:18]', '26 29 H 16.86 -10.74 H 14.34 -14.24 H 15.59 -12.05 C:17 19.34 -11.77 C:18 14.06 -15.01 C:20 14.34 -10.33 O 12.30 -16.28 O 10.69 -14.48 C:16 18.56 -7.30 C:15 19.17 -8.61 C:2 11.83 -11.77 C:3 11.83 -13.22 C:1 13.07 -11.04 C:7 16.86 -13.22 C:6 15.59 -13.96 C:11 15.59 -9.57 O 17.14 -7.46 C:19 12.02 -14.91 C:12 16.86 -8.87 C:13 18.09 -9.57 C:14 18.09 -11.04 C:4 13.07 -13.96 C:8 16.86 -11.77 C:5 14.34 -13.22 C:9 15.59 -11.04 C:10 14.34 -11.77 23 1 -1 24 2 -2 25 3 -2 21 4 -2 22 5 -2 26 6 -1 7 18 2 8 18 1 9 10 2 9 17 1 10 20 1 11 12 1 11 13 1 12 22 1 13 26 1 14 15 1 14 23 1 15 24 1 16 19 1 16 25 1 17 19 1 22 18 -1 19 20 2 20 21 1 21 23 1 22 24 1 23 25 1 24 26 1 25 26 1', '26 29 H 16.86 -10.74 H 14.34 -14.24 H 15.59 -12.05 C 19.34 -11.77 C 14.06 -15.01 C 14.34 -10.33 O 12.30 -16.28 O 10.69 -14.48 C 18.56 -7.30 C 19.17 -8.61 C 11.83 -11.77 C 11.83 -13.22 C 13.07 -11.04 C 16.86 -13.22 C 15.59 -13.96 C 15.59 -9.57 O 17.14 -7.46 C 12.02 -14.91 C 16.86 -8.87 C 18.09 -9.57 C 18.09 -11.04 C 13.07 -13.96 C 16.86 -11.77 C 14.34 -13.22 C 15.59 -11.04 C 14.34 -11.77 23 1 -1 24 2 -2 25 3 -2 21 4 -2 22 5 -2 26 6 -1 7 18 2 8 18 1 9 10 2 9 17 1 10 20 1 11 12 1 11 13 1 12 22 1 13 26 1 14 15 1 14 23 1 15 24 1 16 19 1 16 25 1 17 19 1 22 18 -1 19 20 2 20 21 1 21 23 1 22 24 1 23 25 1 24 26 1 25 26 1', '26 29 H 16.86 -10.74 H 14.34 -14.24 H 15.59 -12.05 C:18 19.34 -11.77 C:30 14.06 -15.01 C:14 14.34 -10.33 O 12.30 -16.28 O 10.69 -14.48 C:141 18.56 -7.30 C:110 19.17 -8.61 C:20 11.83 -11.77 C:38 11.83 -13.22 C:40 13.07 -11.04 C:32 16.86 -13.22 C:24 15.59 -13.96 C:23 15.59 -9.57 O 17.14 -7.46 C:185 12.02 -14.91 C:150 16.86 -8.87 C:123 18.09 -9.57 C:32 18.09 -11.04 C:44 13.07 -13.96 C:36 16.86 -11.77 C:57 14.34 -13.22 C:46 15.59 -11.04 C:39 14.34 -11.77 23 1 -1 24 2 -2 25 3 -2 21 4 -2 22 5 -2 26 6 -1 7 18 2 8 18 1 9 10 2 9 17 1 10 20 1 11 12 1 11 13 1 12 22 1 13 26 1 14 15 1 14 23 1 15 24 1 16 19 1 16 25 1 17 19 1 22 18 -1 19 20 2 20 21 1 21 23 1 22 24 1 23 25 1 24 26 1 25 26 1', 'C20H28O3', 316.236, 'C', 'cpb03_207_1', 1119, '', '', '1', 1, NULL, NULL),
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(4522, 'Caesalmin C', '5a-hydroxy-1a,6a,7b-triacetoxyvouacapan-14(17)-ene', 'Terpenoids', 'Diterpenoids', 'Vouacapanes', '[H][C@:9]23[CH2:11][c:12]1o[cH:16][cH:15][c:13]1[C:14](=[CH2:17])[C@:8]2([H])[C@@H:7](O[C:7001]([CH3:7002])=O)[C@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]4(O)[C@@:4]([CH3:18])([CH3:19])[CH2:3][CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]34[CH3:20]', '[H][C@]23Cc1occc1C(=C)[C@]2([H])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(O)[C@@](C)(C)CC[C@H](OC(C)=O)[C@]34C', '[H][C@:38]23[CH2:23][c:150]1o[cH:142][cH:107][c:120]1[C:138](=[CH2:106])[C@:42]2([H])[C@@H:76](O[C:171]([CH3:22])=O)[C@H:75](O[C:171]([CH3:21])=O)[C@@:79]4(O)[C@@:39]([CH3:31])([CH3:25])[CH2:32][CH2:22][C@H:75](O[C:169]([CH3:21])=O)[C@:44]34[CH3:17]', '36 39 H 16.19 -10.73 H 17.45 -9.45 C:17 19.91 -10.42 C:1002 12.47 -6.25 C:7002 19.90 -14.73 C:6002 14.98 -16.18 C:18 14.46 -13.84 C:19 12.83 -13.83 C:20 14.93 -9.04 O 11.25 -8.35 O 17.48 -14.75 O 13.76 -14.08 O 14.93 -13.15 C:16 19.13 -6.08 C:15 19.70 -7.36 C:2 12.40 -10.51 C:3 12.40 -11.95 C:11 16.19 -8.31 O 13.68 -8.35 O 18.68 -12.64 O 16.19 -14.08 O 17.74 -6.23 C:1001 12.47 -7.65 C:7001 18.68 -14.04 C:6001 14.98 -14.78 C:14 18.68 -9.75 C:13 18.68 -8.31 C:12 17.45 -7.61 C:1 13.68 -9.75 C:7 17.45 -11.95 C:6 16.19 -12.68 C:4 13.68 -12.68 C:9 16.19 -9.75 C:8 17.45 -10.51 C:10 14.93 -10.51 C:5 14.93 -11.95 33 1 -2 34 2 -1 3 26 2 4 23 1 5 24 1 6 25 1 32 7 -2 32 8 -1 35 9 -1 10 23 2 11 24 2 12 25 2 36 13 -2 14 15 2 14 22 1 15 27 1 16 17 1 16 29 1 17 32 1 18 28 1 18 33 1 19 23 1 29 19 -2 20 24 1 30 20 -1 21 25 1 31 21 -2 22 28 1 26 27 1 26 34 1 27 28 2 29 35 1 30 31 1 30 34 1 31 36 1 32 36 1 33 34 1 33 35 1 35 36 1', '36 39 H 16.19 -10.73 H 17.45 -9.45 C 19.91 -10.42 C 12.47 -6.25 C 19.90 -14.73 C 14.98 -16.18 C 14.46 -13.84 C 12.83 -13.83 C 14.93 -9.04 O 11.25 -8.35 O 17.48 -14.75 O 13.76 -14.08 O 14.93 -13.15 C 19.13 -6.08 C 19.70 -7.36 C 12.40 -10.51 C 12.40 -11.95 C 16.19 -8.31 O 13.68 -8.35 O 18.68 -12.64 O 16.19 -14.08 O 17.74 -6.23 C 12.47 -7.65 C 18.68 -14.04 C 14.98 -14.78 C 18.68 -9.75 C 18.68 -8.31 C 17.45 -7.61 C 13.68 -9.75 C 17.45 -11.95 C 16.19 -12.68 C 13.68 -12.68 C 16.19 -9.75 C 17.45 -10.51 C 14.93 -10.51 C 14.93 -11.95 33 1 -2 34 2 -1 3 26 2 4 23 1 5 24 1 6 25 1 32 7 -2 32 8 -1 35 9 -1 10 23 2 11 24 2 12 25 2 36 13 -2 14 15 2 14 22 1 15 27 1 16 17 1 16 29 1 17 32 1 18 28 1 18 33 1 19 23 1 29 19 -2 20 24 1 30 20 -1 21 25 1 31 21 -2 22 28 1 26 27 1 26 34 1 27 28 2 29 35 1 30 31 1 30 34 1 31 36 1 32 36 1 33 34 1 33 35 1 35 36 1', '36 39 H 16.19 -10.73 H 17.45 -9.45 C:106 19.91 -10.42 C:21 12.47 -6.25 C:22 19.90 -14.73 C:21 14.98 -16.18 C:31 14.46 -13.84 C:25 12.83 -13.83 C:17 14.93 -9.04 O 11.25 -8.35 O 17.48 -14.75 O 13.76 -14.08 O 14.93 -13.15 C:142 19.13 -6.08 C:107 19.70 -7.36 C:22 12.40 -10.51 C:32 12.40 -11.95 C:23 16.19 -8.31 O 13.68 -8.35 O 18.68 -12.64 O 16.19 -14.08 O 17.74 -6.23 C:169 12.47 -7.65 C:171 18.68 -14.04 C:171 14.98 -14.78 C:138 18.68 -9.75 C:120 18.68 -8.31 C:150 17.45 -7.61 C:75 13.68 -9.75 C:76 17.45 -11.95 C:75 16.19 -12.68 C:39 13.68 -12.68 C:38 16.19 -9.75 C:42 17.45 -10.51 C:44 14.93 -10.51 C:79 14.93 -11.95 33 1 -2 34 2 -1 3 26 2 4 23 1 5 24 1 6 25 1 32 7 -2 32 8 -1 35 9 -1 10 23 2 11 24 2 12 25 2 36 13 -2 14 15 2 14 22 1 15 27 1 16 17 1 16 29 1 17 32 1 18 28 1 18 33 1 19 23 1 29 19 -2 20 24 1 30 20 -1 21 25 1 31 21 -2 22 28 1 26 27 1 26 34 1 27 28 2 29 35 1 30 31 1 30 34 1 31 36 1 32 36 1 33 34 1 33 35 1 35 36 1', 'C26H34O8', 474.289, 'C', 'np01_1266_1', 1021, '', '', '1', 1, NULL, NULL),
(4523, 'Caesalmin D', '5a,14a-dihydroxy-1a,6a,7b-triacetoxyvouacapane', 'Terpenoids', 'Diterpenoids', 'Vouacapanes', '[H][C@:9]23[CH2:11][c:12]1o[cH:16][cH:15][c:13]1[C@:14]([CH3:17])(O)[C@:8]2([H])[C@@H:7](O[C:7001]([CH3:7002])=O)[C@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]4(O)[C@:4]([CH3:19])([CH3:18])[CH2:3][CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]34[CH3:20]', '[H][C@]23Cc1occc1[C@](C)(O)[C@]2([H])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(O)[C@](C)(C)CC[C@H](OC(C)=O)[C@]34C', '[H][C@:34]23[CH2:23][c:150]1o[cH:142][cH:108][c:124]1[C@:76]([CH3:31])(O)[C@:45]2([H])[C@@H:76](O[C:172]([CH3:22])=O)[C@H:75](O[C:171]([CH3:22])=O)[C@@:79]4(O)[C@:39]([CH3:25])([CH3:29])[CH2:33][CH2:23][C@H:69](O[C:170]([CH3:22])=O)[C@:48]34[CH3:18]', '37 40 H 16.19 -10.73 H 17.45 -9.45 C:1002 12.47 -6.25 C:7002 19.90 -14.73 C:6002 14.98 -16.18 C:19 12.83 -13.83 C:18 14.46 -13.84 C:17 19.10 -11.09 C:20 14.93 -9.04 O 11.25 -8.35 O 17.48 -14.75 O 13.76 -14.08 O 20.07 -9.53 O 14.93 -13.15 C:16 19.13 -6.08 C:15 19.70 -7.36 C:2 12.40 -10.51 C:3 12.40 -11.95 C:11 16.19 -8.31 O 13.68 -8.35 O 18.68 -12.64 O 16.19 -14.08 O 17.74 -6.23 C:1001 12.47 -7.65 C:7001 18.68 -14.04 C:6001 14.98 -14.78 C:12 17.45 -7.61 C:13 18.68 -8.31 C:1 13.68 -9.75 C:7 17.45 -11.95 C:6 16.19 -12.68 C:4 13.68 -12.68 C:14 18.68 -9.75 C:9 16.19 -9.75 C:8 17.45 -10.51 C:10 14.93 -10.51 C:5 14.93 -11.95 34 1 -2 35 2 -1 3 24 1 4 25 1 5 26 1 32 6 -1 32 7 -2 33 8 -1 36 9 -1 10 24 2 11 25 2 12 26 2 33 13 -2 37 14 -2 15 16 2 15 23 1 16 28 1 17 18 1 17 29 1 18 32 1 19 27 1 19 34 1 20 24 1 29 20 -2 21 25 1 30 21 -1 22 26 1 31 22 -2 23 27 1 27 28 2 28 33 1 29 36 1 30 31 1 30 35 1 31 37 1 32 37 1 33 35 1 34 35 1 34 36 1 36 37 1', '37 40 H 16.19 -10.73 H 17.45 -9.45 C 12.47 -6.25 C 19.90 -14.73 C 14.98 -16.18 C 12.83 -13.83 C 14.46 -13.84 C 19.10 -11.09 C 14.93 -9.04 O 11.25 -8.35 O 17.48 -14.75 O 13.76 -14.08 O 20.07 -9.53 O 14.93 -13.15 C 19.13 -6.08 C 19.70 -7.36 C 12.40 -10.51 C 12.40 -11.95 C 16.19 -8.31 O 13.68 -8.35 O 18.68 -12.64 O 16.19 -14.08 O 17.74 -6.23 C 12.47 -7.65 C 18.68 -14.04 C 14.98 -14.78 C 17.45 -7.61 C 18.68 -8.31 C 13.68 -9.75 C 17.45 -11.95 C 16.19 -12.68 C 13.68 -12.68 C 18.68 -9.75 C 16.19 -9.75 C 17.45 -10.51 C 14.93 -10.51 C 14.93 -11.95 34 1 -2 35 2 -1 3 24 1 4 25 1 5 26 1 32 6 -1 32 7 -2 33 8 -1 36 9 -1 10 24 2 11 25 2 12 26 2 33 13 -2 37 14 -2 15 16 2 15 23 1 16 28 1 17 18 1 17 29 1 18 32 1 19 27 1 19 34 1 20 24 1 29 20 -2 21 25 1 30 21 -1 22 26 1 31 22 -2 23 27 1 27 28 2 28 33 1 29 36 1 30 31 1 30 35 1 31 37 1 32 37 1 33 35 1 34 35 1 34 36 1 36 37 1', '37 40 H 16.19 -10.73 H 17.45 -9.45 C:22 12.47 -6.25 C:22 19.90 -14.73 C:22 14.98 -16.18 C:25 12.83 -13.83 C:29 14.46 -13.84 C:31 19.10 -11.09 C:18 14.93 -9.04 O 11.25 -8.35 O 17.48 -14.75 O 13.76 -14.08 O 20.07 -9.53 O 14.93 -13.15 C:142 19.13 -6.08 C:108 19.70 -7.36 C:23 12.40 -10.51 C:33 12.40 -11.95 C:23 16.19 -8.31 O 13.68 -8.35 O 18.68 -12.64 O 16.19 -14.08 O 17.74 -6.23 C:170 12.47 -7.65 C:172 18.68 -14.04 C:171 14.98 -14.78 C:150 17.45 -7.61 C:124 18.68 -8.31 C:69 13.68 -9.75 C:76 17.45 -11.95 C:75 16.19 -12.68 C:39 13.68 -12.68 C:76 18.68 -9.75 C:34 16.19 -9.75 C:45 17.45 -10.51 C:48 14.93 -10.51 C:79 14.93 -11.95 34 1 -2 35 2 -1 3 24 1 4 25 1 5 26 1 32 6 -1 32 7 -2 33 8 -1 36 9 -1 10 24 2 11 25 2 12 26 2 33 13 -2 37 14 -2 15 16 2 15 23 1 16 28 1 17 18 1 17 29 1 18 32 1 19 27 1 19 34 1 20 24 1 29 20 -2 21 25 1 30 21 -1 22 26 1 31 22 -2 23 27 1 27 28 2 28 33 1 29 36 1 30 31 1 30 35 1 31 37 1 32 37 1 33 35 1 34 35 1 34 36 1 36 37 1', 'C26H36O9', 492.289, 'C', 'np01_1266_2', 1021, '', '', '1', 1, NULL, NULL),
(4524, 'Caesalmin E', '5a,14b-dihydroxy-1a,6a,7b-triacetoxyvouacapane', 'Terpenoids', 'Diterpenoids', 'Vouacapanes', '[H][C@:9]23[CH2:11][c:12]1o[cH:16][cH:15][c:13]1[C@@:14]([CH3:17])(O)[C@:8]2([H])[C@@H:7](O[C:7001]([CH3:7002])=O)[C@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]4(O)[C@@:4]([CH3:18])([CH3:19])[CH2:3][CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]34[CH3:20]', '[H][C@]23Cc1occc1[C@@](C)(O)[C@]2([H])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(O)[C@@](C)(C)CC[C@H](OC(C)=O)[C@]34C', '[H][C@:36]23[CH2:23][c:148]1o[cH:143][cH:108][c:126]1[C@@:73]([CH3:31])(O)[C@:45]2([H])[C@@H:76](O[C:171]([CH3:21])=O)[C@H:76](O[C:171]([CH3:22])=O)[C@@:80]4(O)[C@@:39]([CH3:26])([CH3:25])[CH2:33][CH2:23][C@H:74](O[C:170]([CH3:22])=O)[C@:48]34[CH3:18]', '37 40 H 16.19 -10.73 H 17.45 -9.45 C:1002 12.47 -6.25 C:7002 19.90 -14.73 C:6002 14.98 -16.18 C:18 14.46 -13.84 C:19 12.83 -13.83 C:17 19.10 -11.09 C:20 14.93 -9.04 O 11.25 -8.35 O 17.48 -14.75 O 13.76 -14.08 O 20.07 -9.53 O 14.93 -13.15 C:16 19.13 -6.08 C:15 19.70 -7.36 C:2 12.40 -10.51 C:3 12.40 -11.95 C:11 16.19 -8.31 O 13.68 -8.35 O 18.68 -12.64 O 16.19 -14.08 O 17.74 -6.23 C:1001 12.47 -7.65 C:7001 18.68 -14.04 C:6001 14.98 -14.78 C:12 17.45 -7.61 C:13 18.68 -8.31 C:1 13.68 -9.75 C:7 17.45 -11.95 C:6 16.19 -12.68 C:4 13.68 -12.68 C:14 18.68 -9.75 C:9 16.19 -9.75 C:8 17.45 -10.51 C:10 14.93 -10.51 C:5 14.93 -11.95 34 1 -2 35 2 -1 3 24 1 4 25 1 5 26 1 32 6 -2 32 7 -1 33 8 -2 36 9 -1 10 24 2 11 25 2 12 26 2 33 13 -1 37 14 -2 15 16 2 15 23 1 16 28 1 17 18 1 17 29 1 18 32 1 19 27 1 19 34 1 20 24 1 29 20 -2 21 25 1 30 21 -1 22 26 1 31 22 -2 23 27 1 27 28 2 28 33 1 29 36 1 30 31 1 30 35 1 31 37 1 32 37 1 33 35 1 34 35 1 34 36 1 36 37 1', '37 40 H 16.19 -10.73 H 17.45 -9.45 C 12.47 -6.25 C 19.90 -14.73 C 14.98 -16.18 C 14.46 -13.84 C 12.83 -13.83 C 19.10 -11.09 C 14.93 -9.04 O 11.25 -8.35 O 17.48 -14.75 O 13.76 -14.08 O 20.07 -9.53 O 14.93 -13.15 C 19.13 -6.08 C 19.70 -7.36 C 12.40 -10.51 C 12.40 -11.95 C 16.19 -8.31 O 13.68 -8.35 O 18.68 -12.64 O 16.19 -14.08 O 17.74 -6.23 C 12.47 -7.65 C 18.68 -14.04 C 14.98 -14.78 C 17.45 -7.61 C 18.68 -8.31 C 13.68 -9.75 C 17.45 -11.95 C 16.19 -12.68 C 13.68 -12.68 C 18.68 -9.75 C 16.19 -9.75 C 17.45 -10.51 C 14.93 -10.51 C 14.93 -11.95 34 1 -2 35 2 -1 3 24 1 4 25 1 5 26 1 32 6 -2 32 7 -1 33 8 -2 36 9 -1 10 24 2 11 25 2 12 26 2 33 13 -1 37 14 -2 15 16 2 15 23 1 16 28 1 17 18 1 17 29 1 18 32 1 19 27 1 19 34 1 20 24 1 29 20 -2 21 25 1 30 21 -1 22 26 1 31 22 -2 23 27 1 27 28 2 28 33 1 29 36 1 30 31 1 30 35 1 31 37 1 32 37 1 33 35 1 34 35 1 34 36 1 36 37 1', '37 40 H 16.19 -10.73 H 17.45 -9.45 C:22 12.47 -6.25 C:21 19.90 -14.73 C:22 14.98 -16.18 C:26 14.46 -13.84 C:25 12.83 -13.83 C:31 19.10 -11.09 C:18 14.93 -9.04 O 11.25 -8.35 O 17.48 -14.75 O 13.76 -14.08 O 20.07 -9.53 O 14.93 -13.15 C:143 19.13 -6.08 C:108 19.70 -7.36 C:23 12.40 -10.51 C:33 12.40 -11.95 C:23 16.19 -8.31 O 13.68 -8.35 O 18.68 -12.64 O 16.19 -14.08 O 17.74 -6.23 C:170 12.47 -7.65 C:171 18.68 -14.04 C:171 14.98 -14.78 C:148 17.45 -7.61 C:126 18.68 -8.31 C:74 13.68 -9.75 C:76 17.45 -11.95 C:76 16.19 -12.68 C:39 13.68 -12.68 C:73 18.68 -9.75 C:36 16.19 -9.75 C:45 17.45 -10.51 C:48 14.93 -10.51 C:80 14.93 -11.95 34 1 -2 35 2 -1 3 24 1 4 25 1 5 26 1 32 6 -2 32 7 -1 33 8 -2 36 9 -1 10 24 2 11 25 2 12 26 2 33 13 -1 37 14 -2 15 16 2 15 23 1 16 28 1 17 18 1 17 29 1 18 32 1 19 27 1 19 34 1 20 24 1 29 20 -2 21 25 1 30 21 -1 22 26 1 31 22 -2 23 27 1 27 28 2 28 33 1 29 36 1 30 31 1 30 35 1 31 37 1 32 37 1 33 35 1 34 35 1 34 36 1 36 37 1', 'C26H36O9', 492.289, 'C', 'np01_1266_3', 1021, '', '', '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
(4525, 'Caesalmin F', '5a-hydroxy-14b-methoxy-1a,6a,7b-triacetoxyvouacapane', 'Terpenoids', 'Diterpenoids', 'Vouacapanes', '[H][C@:9]23[CH2:11][c:12]1o[cH:16][cH:15][c:13]1[C@@:14]([CH3:17])(O[CH3:14001])[C@:8]2([H])[C@@H:7](O[C:7001]([CH3:7002])=O)[C@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]4(O)[C@@:4]([CH3:18])([CH3:19])[CH2:3][CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]34[CH3:20]', '[H][C@]23Cc1occc1[C@@](C)(OC)[C@]2([H])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(O)[C@@](C)(C)CC[C@H](OC(C)=O)[C@]34C', '[H][C@:36]23[CH2:22][c:151]1o[cH:142][cH:108][c:122]1[C@@:79]([CH3:24])(O[CH3:50])[C@:39]2([H])[C@@H:76](O[C:171]([CH3:21])=O)[C@H:76](O[C:171]([CH3:20])=O)[C@@:79]4(O)[C@@:39]([CH3:30])([CH3:25])[CH2:32][CH2:23][C@H:74](O[C:171]([CH3:20])=O)[C@:45]34[CH3:17]', '38 41 H 15.63 -10.73 H 16.89 -9.45 C:14001 20.39 -10.61 C:1002 11.91 -6.25 C:7002 19.34 -14.73 C:6002 14.42 -16.18 C:18 13.90 -13.84 C:19 12.27 -13.83 C:17 18.54 -11.09 C:20 14.37 -9.04 O 10.69 -8.35 O 16.92 -14.75 O 13.20 -14.08 O 14.37 -13.15 C:16 18.57 -6.08 C:15 19.14 -7.36 C:2 11.84 -10.51 C:3 11.84 -11.95 C:11 15.63 -8.31 O 19.51 -9.53 O 13.12 -8.35 O 18.12 -12.64 O 15.63 -14.08 O 17.18 -6.23 C:1001 11.91 -7.65 C:7001 18.12 -14.04 C:6001 14.42 -14.78 C:12 16.89 -7.61 C:13 18.12 -8.31 C:1 13.12 -9.75 C:7 16.89 -11.95 C:6 15.63 -12.68 C:4 13.12 -12.68 C:9 15.63 -9.75 C:14 18.12 -9.75 C:8 16.89 -10.51 C:10 14.37 -10.51 C:5 14.37 -11.95 34 1 -2 36 2 -1 3 20 1 4 25 1 5 26 1 6 27 1 33 7 -2 33 8 -1 35 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 38 14 -2 15 16 2 15 24 1 16 29 1 17 18 1 17 30 1 18 33 1 19 28 1 19 34 1 35 20 -1 21 25 1 30 21 -2 22 26 1 31 22 -1 23 27 1 32 23 -2 24 28 1 28 29 2 29 35 1 30 37 1 31 32 1 31 36 1 32 38 1 33 38 1 34 36 1 34 37 1 35 36 1 37 38 1', '38 41 H 15.63 -10.73 H 16.89 -9.45 C 20.39 -10.61 C 11.91 -6.25 C 19.34 -14.73 C 14.42 -16.18 C 13.90 -13.84 C 12.27 -13.83 C 18.54 -11.09 C 14.37 -9.04 O 10.69 -8.35 O 16.92 -14.75 O 13.20 -14.08 O 14.37 -13.15 C 18.57 -6.08 C 19.14 -7.36 C 11.84 -10.51 C 11.84 -11.95 C 15.63 -8.31 O 19.51 -9.53 O 13.12 -8.35 O 18.12 -12.64 O 15.63 -14.08 O 17.18 -6.23 C 11.91 -7.65 C 18.12 -14.04 C 14.42 -14.78 C 16.89 -7.61 C 18.12 -8.31 C 13.12 -9.75 C 16.89 -11.95 C 15.63 -12.68 C 13.12 -12.68 C 15.63 -9.75 C 18.12 -9.75 C 16.89 -10.51 C 14.37 -10.51 C 14.37 -11.95 34 1 -2 36 2 -1 3 20 1 4 25 1 5 26 1 6 27 1 33 7 -2 33 8 -1 35 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 38 14 -2 15 16 2 15 24 1 16 29 1 17 18 1 17 30 1 18 33 1 19 28 1 19 34 1 35 20 -1 21 25 1 30 21 -2 22 26 1 31 22 -1 23 27 1 32 23 -2 24 28 1 28 29 2 29 35 1 30 37 1 31 32 1 31 36 1 32 38 1 33 38 1 34 36 1 34 37 1 35 36 1 37 38 1', '38 41 H 15.63 -10.73 H 16.89 -9.45 C:50 20.39 -10.61 C:20 11.91 -6.25 C:21 19.34 -14.73 C:20 14.42 -16.18 C:30 13.90 -13.84 C:25 12.27 -13.83 C:24 18.54 -11.09 C:17 14.37 -9.04 O 10.69 -8.35 O 16.92 -14.75 O 13.20 -14.08 O 14.37 -13.15 C:142 18.57 -6.08 C:108 19.14 -7.36 C:23 11.84 -10.51 C:32 11.84 -11.95 C:22 15.63 -8.31 O 19.51 -9.53 O 13.12 -8.35 O 18.12 -12.64 O 15.63 -14.08 O 17.18 -6.23 C:171 11.91 -7.65 C:171 18.12 -14.04 C:171 14.42 -14.78 C:151 16.89 -7.61 C:122 18.12 -8.31 C:74 13.12 -9.75 C:76 16.89 -11.95 C:76 15.63 -12.68 C:39 13.12 -12.68 C:36 15.63 -9.75 C:79 18.12 -9.75 C:39 16.89 -10.51 C:45 14.37 -10.51 C:79 14.37 -11.95 34 1 -2 36 2 -1 3 20 1 4 25 1 5 26 1 6 27 1 33 7 -2 33 8 -1 35 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 38 14 -2 15 16 2 15 24 1 16 29 1 17 18 1 17 30 1 18 33 1 19 28 1 19 34 1 35 20 -1 21 25 1 30 21 -2 22 26 1 31 22 -1 23 27 1 32 23 -2 24 28 1 28 29 2 29 35 1 30 37 1 31 32 1 31 36 1 32 38 1 33 38 1 34 36 1 34 37 1 35 36 1 37 38 1', 'C27H38O9', 506.299, 'C', 'np01_1266_4', 1021, '', '', '1', 1, NULL, NULL),
(4526, 'Caesalmin G', '1a,5a-dihydroxyvouacapano-7b,17b-lactone', 'Terpenoids', 'Diterpenoids', 'Vouacapanes', '[H][C@@:7]34[CH2:6][C@@:5]1(O)[C@@:4]([CH3:18])([CH3:19])[CH2:3][CH2:2][C@H:1](O)[C@:10]1([CH3:20])[C@@:9]5([H])[CH2:11][c:12]2o[cH:16][cH:15][c:13]2[C@@:14]([H])([C:17](=O)O3)[C@:8]45[H]', '[H][C@@]34C[C@@]1(O)[C@@](C)(C)CC[C@H](O)[C@]1(C)[C@@]5([H])Cc2occc2[C@@]([H])(C(=O)O3)[C@]45[H]', '[H][C@@:82]34[CH2:27][C@@:83]1(O)[C@@:40]([CH3:29])([CH3:25])[CH2:31][CH2:30][C@H:73](O)[C@:47]1([CH3:18])[C@@:34]5([H])[CH2:22][c:153]2o[cH:142][cH:108][c:115]2[C@@:42]([H])([C:176](=O)O3)[C@:45]45[H]', '29 33 H 16.32 -14.18 H 15.01 -11.92 H 16.93 -10.44 H 16.31 -10.62 C:18 13.28 -15.07 C:19 11.62 -15.06 C:20 13.75 -10.19 O 19.91 -11.89 O 12.48 -9.53 O 13.75 -14.37 C:16 18.01 -7.20 C:15 18.60 -8.50 C:2 11.18 -11.70 C:3 11.18 -13.17 C:11 15.01 -9.46 C:6 15.11 -13.80 O 17.86 -13.57 O 16.61 -7.35 C:17 18.53 -12.22 C:12 16.31 -8.75 C:13 17.56 -9.46 C:1 12.47 -10.93 C:4 12.47 -13.90 C:7 16.31 -13.17 C:9 15.01 -10.93 C:14 17.56 -10.93 C:8 16.31 -11.70 C:5 13.75 -13.17 C:10 13.75 -11.70 24 1 -2 25 2 -2 26 3 -2 27 4 -1 23 5 -2 23 6 -1 29 7 -1 8 19 2 22 9 -2 28 10 -2 11 12 2 11 18 1 12 21 1 13 14 1 13 22 1 14 23 1 15 20 1 15 25 1 16 24 1 16 28 1 17 19 1 17 24 1 18 20 1 19 26 1 20 21 2 21 26 1 22 29 1 23 28 1 24 27 1 25 27 1 25 29 1 26 27 1 28 29 1', '29 33 H 16.32 -14.18 H 15.01 -11.92 H 16.93 -10.44 H 16.31 -10.62 C 13.28 -15.07 C 11.62 -15.06 C 13.75 -10.19 O 19.91 -11.89 O 12.48 -9.53 O 13.75 -14.37 C 18.01 -7.20 C 18.60 -8.50 C 11.18 -11.70 C 11.18 -13.17 C 15.01 -9.46 C 15.11 -13.80 O 17.86 -13.57 O 16.61 -7.35 C 18.53 -12.22 C 16.31 -8.75 C 17.56 -9.46 C 12.47 -10.93 C 12.47 -13.90 C 16.31 -13.17 C 15.01 -10.93 C 17.56 -10.93 C 16.31 -11.70 C 13.75 -13.17 C 13.75 -11.70 24 1 -2 25 2 -2 26 3 -2 27 4 -1 23 5 -2 23 6 -1 29 7 -1 8 19 2 22 9 -2 28 10 -2 11 12 2 11 18 1 12 21 1 13 14 1 13 22 1 14 23 1 15 20 1 15 25 1 16 24 1 16 28 1 17 19 1 17 24 1 18 20 1 19 26 1 20 21 2 21 26 1 22 29 1 23 28 1 24 27 1 25 27 1 25 29 1 26 27 1 28 29 1', '29 33 H 16.32 -14.18 H 15.01 -11.92 H 16.93 -10.44 H 16.31 -10.62 C:29 13.28 -15.07 C:25 11.62 -15.06 C:18 13.75 -10.19 O 19.91 -11.89 O 12.48 -9.53 O 13.75 -14.37 C:142 18.01 -7.20 C:108 18.60 -8.50 C:30 11.18 -11.70 C:31 11.18 -13.17 C:22 15.01 -9.46 C:27 15.11 -13.80 O 17.86 -13.57 O 16.61 -7.35 C:176 18.53 -12.22 C:153 16.31 -8.75 C:115 17.56 -9.46 C:73 12.47 -10.93 C:40 12.47 -13.90 C:82 16.31 -13.17 C:34 15.01 -10.93 C:42 17.56 -10.93 C:45 16.31 -11.70 C:83 13.75 -13.17 C:47 13.75 -11.70 24 1 -2 25 2 -2 26 3 -2 27 4 -1 23 5 -2 23 6 -1 29 7 -1 8 19 2 22 9 -2 28 10 -2 11 12 2 11 18 1 12 21 1 13 14 1 13 22 1 14 23 1 15 20 1 15 25 1 16 24 1 16 28 1 17 19 1 17 24 1 18 20 1 19 26 1 20 21 2 21 26 1 22 29 1 23 28 1 24 27 1 25 27 1 25 29 1 26 27 1 28 29 1', 'C20H26O5', 346.243, 'C', 'np01_1266_5', 1021, '', '', '1', 1, NULL, NULL),
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