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
(10843, 'Sophoraflavanone G', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH2:209]=[C:208]([CH3:210])[CH:202]([CH2:203][CH:204]=[C:205]([CH3:206])[CH3:207])[CH2:201][c:8]2[c:7](O)[cH:6][c:5](O)[c:10]3[C:4](=O)[CH2:3][C@@H:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)O[c:9]23', 'C=C(C)C(CC=C(C)C)Cc2c(O)cc(O)c3C(=O)C[C@@H](c1ccc(O)cc1O)Oc23', '[CH2:111]=[C:149]([CH3:19])[CH:48]([CH2:32][CH:124]=[C:132]([CH3:26])[CH3:18])[CH2:28][c:108]2[c:165](O)[cH:96][c:163](O)[c:103]3[C:198](=O)[CH2:43][C@@H:75]([c:118]1[cH:129][cH:108][c:159](O)[cH:103][c:156]1O)O[c:162]23', '31 33 C:209 10.05 -9.51 C:206 10.05 -5.29 C:207 12.47 -5.31 C:210 11.26 -11.61 O 16.10 -15.81 O 22.15 -9.53 O 19.74 -13.70 O 11.07 -12.30 O 13.72 -15.83 C:204 11.26 -7.40 C:105 19.74 -9.52 C:106 18.53 -10.22 C:103 20.95 -11.61 C:6 12.47 -13.72 C:203 12.47 -8.10 C:3 17.31 -13.72 C:201 13.72 -10.22 O 16.10 -11.61 C:205 11.26 -6.00 C:208 11.26 -10.21 C:4 16.10 -14.43 C:104 20.95 -10.22 C:102 19.74 -12.30 C:7 12.47 -12.30 C:5 13.72 -14.43 C:101 18.53 -11.61 C:8 13.72 -11.61 C:9 14.89 -12.30 C:10 14.89 -13.72 C:202 12.47 -9.51 C:2 17.31 -12.30 1 20 2 2 19 1 3 19 1 4 20 1 5 21 2 6 22 1 7 23 1 8 24 1 9 25 1 10 15 1 10 19 2 11 12 2 11 22 1 12 26 1 13 22 2 13 23 1 14 24 1 14 25 2 15 30 1 16 21 1 16 31 1 17 27 1 17 30 1 18 28 1 18 31 1 20 30 1 21 29 1 23 26 2 24 27 2 25 29 1 31 26 -2 27 28 1 28 29 2', '31 33 C 10.05 -9.51 C 10.05 -5.29 C 12.47 -5.31 C 11.26 -11.61 O 16.10 -15.81 O 22.15 -9.53 O 19.74 -13.70 O 11.07 -12.30 O 13.72 -15.83 C 11.26 -7.40 C 19.74 -9.52 C 18.53 -10.22 C 20.95 -11.61 C 12.47 -13.72 C 12.47 -8.10 C 17.31 -13.72 C 13.72 -10.22 O 16.10 -11.61 C 11.26 -6.00 C 11.26 -10.21 C 16.10 -14.43 C 20.95 -10.22 C 19.74 -12.30 C 12.47 -12.30 C 13.72 -14.43 C 18.53 -11.61 C 13.72 -11.61 C 14.89 -12.30 C 14.89 -13.72 C 12.47 -9.51 C 17.31 -12.30 1 20 2 2 19 1 3 19 1 4 20 1 5 21 2 6 22 1 7 23 1 8 24 1 9 25 1 10 15 1 10 19 2 11 12 2 11 22 1 12 26 1 13 22 2 13 23 1 14 24 1 14 25 2 15 30 1 16 21 1 16 31 1 17 27 1 17 30 1 18 28 1 18 31 1 20 30 1 21 29 1 23 26 2 24 27 2 25 29 1 31 26 -2 27 28 1 28 29 2', '31 33 C:111 10.05 -9.51 C:26 10.05 -5.29 C:18 12.47 -5.31 C:19 11.26 -11.61 O 16.10 -15.81 O 22.15 -9.53 O 19.74 -13.70 O 11.07 -12.30 O 13.72 -15.83 C:124 11.26 -7.40 C:108 19.74 -9.52 C:129 18.53 -10.22 C:103 20.95 -11.61 C:96 12.47 -13.72 C:32 12.47 -8.10 C:43 17.31 -13.72 C:28 13.72 -10.22 O 16.10 -11.61 C:132 11.26 -6.00 C:149 11.26 -10.21 C:198 16.10 -14.43 C:159 20.95 -10.22 C:156 19.74 -12.30 C:165 12.47 -12.30 C:163 13.72 -14.43 C:118 18.53 -11.61 C:108 13.72 -11.61 C:162 14.89 -12.30 C:103 14.89 -13.72 C:48 12.47 -9.51 C:75 17.31 -12.30 1 20 2 2 19 1 3 19 1 4 20 1 5 21 2 6 22 1 7 23 1 8 24 1 9 25 1 10 15 1 10 19 2 11 12 2 11 22 1 12 26 1 13 22 2 13 23 1 14 24 1 14 25 2 15 30 1 16 21 1 16 31 1 17 27 1 17 30 1 18 28 1 18 31 1 20 30 1 21 29 1 23 26 2 24 27 2 25 29 1 31 26 -2 27 28 1 28 29 2', 'C25H28O6', 424.264, 'A', 'ph60_263_1', 2836, '', '', '1', 1, NULL, NULL),
(10844, 'Lupalbigenin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:305][C:303]([CH3:304])=[CH:302][CH2:301][c:103]3[cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6]([CH2:201][CH:202]=[C:203]([CH3:204])[CH3:205])[c:5](O)[c:10]1[c:4]2=O)[cH:106][cH:105][c:104]3O', 'CC(C)=CCc3cc(c2coc1cc(O)c(CC=C(C)C)c(O)c1c2=O)ccc3O', '[CH3:18][C:132]([CH3:26])=[CH:124][CH2:22][c:124]3[cH:131][c:123]([c:123]2[cH:154]o[c:156]1[cH:94][c:163](O)[c:112]([CH2:29][CH:123]=[C:132]([CH3:26])[CH3:18])[c:161](O)[c:106]1[c:182]2=O)[cH:129][cH:116][c:157]3O', '30 32 C:305 24.00 -8.87 C:304 25.21 -10.93 C:204 7.02 -10.22 C:205 8.26 -12.33 O 15.52 -12.32 O 21.57 -13.02 O 10.66 -8.11 O 13.08 -12.33 C:302 22.78 -10.93 C:202 9.44 -10.22 C:105 19.14 -13.02 C:106 17.94 -12.33 C:2 16.74 -8.81 C:102 19.14 -10.21 C:8 13.08 -8.11 C:301 21.57 -10.21 C:201 10.66 -10.93 O 15.52 -8.11 C:303 24.00 -10.22 C:203 8.26 -10.93 C:104 20.36 -12.33 C:7 11.87 -8.81 C:101 17.94 -10.93 C:103 20.36 -10.93 C:5 13.08 -10.93 C:6 11.87 -10.22 C:3 16.74 -10.22 C:4 15.52 -10.93 C:9 14.31 -8.81 C:10 14.31 -10.22 1 19 1 2 19 1 3 20 1 4 20 1 5 28 2 6 21 1 7 22 1 8 25 1 9 16 1 9 19 2 10 17 1 10 20 2 11 12 1 11 21 2 12 23 2 13 18 1 13 27 2 14 23 1 14 24 2 15 22 1 15 29 2 16 24 1 17 26 1 18 29 1 21 24 1 22 26 2 23 27 1 25 26 1 25 30 2 27 28 1 28 30 1 29 30 1', '30 32 C 24.00 -8.87 C 25.21 -10.93 C 7.02 -10.22 C 8.26 -12.33 O 15.52 -12.32 O 21.57 -13.02 O 10.66 -8.11 O 13.08 -12.33 C 22.78 -10.93 C 9.44 -10.22 C 19.14 -13.02 C 17.94 -12.33 C 16.74 -8.81 C 19.14 -10.21 C 13.08 -8.11 C 21.57 -10.21 C 10.66 -10.93 O 15.52 -8.11 C 24.00 -10.22 C 8.26 -10.93 C 20.36 -12.33 C 11.87 -8.81 C 17.94 -10.93 C 20.36 -10.93 C 13.08 -10.93 C 11.87 -10.22 C 16.74 -10.22 C 15.52 -10.93 C 14.31 -8.81 C 14.31 -10.22 1 19 1 2 19 1 3 20 1 4 20 1 5 28 2 6 21 1 7 22 1 8 25 1 9 16 1 9 19 2 10 17 1 10 20 2 11 12 1 11 21 2 12 23 2 13 18 1 13 27 2 14 23 1 14 24 2 15 22 1 15 29 2 16 24 1 17 26 1 18 29 1 21 24 1 22 26 2 23 27 1 25 26 1 25 30 2 27 28 1 28 30 1 29 30 1', '30 32 C:18 24.00 -8.87 C:26 25.21 -10.93 C:26 7.02 -10.22 C:18 8.26 -12.33 O 15.52 -12.32 O 21.57 -13.02 O 10.66 -8.11 O 13.08 -12.33 C:124 22.78 -10.93 C:123 9.44 -10.22 C:116 19.14 -13.02 C:129 17.94 -12.33 C:154 16.74 -8.81 C:131 19.14 -10.21 C:94 13.08 -8.11 C:22 21.57 -10.21 C:29 10.66 -10.93 O 15.52 -8.11 C:132 24.00 -10.22 C:132 8.26 -10.93 C:157 20.36 -12.33 C:163 11.87 -8.81 C:123 17.94 -10.93 C:124 20.36 -10.93 C:161 13.08 -10.93 C:112 11.87 -10.22 C:123 16.74 -10.22 C:182 15.52 -10.93 C:156 14.31 -8.81 C:106 14.31 -10.22 1 19 1 2 19 1 3 20 1 4 20 1 5 28 2 6 21 1 7 22 1 8 25 1 9 16 1 9 19 2 10 17 1 10 20 2 11 12 1 11 21 2 12 23 2 13 18 1 13 27 2 14 23 1 14 24 2 15 22 1 15 29 2 16 24 1 17 26 1 18 29 1 21 24 1 22 26 2 23 27 1 25 26 1 25 30 2 27 28 1 28 30 1 29 30 1', 'C25H26O5', 406.264, 'A', 'ph60_263_2', 2836, '', '', '1', 1, NULL, NULL),
(10845, 'Alopecuquinone', '5,6,7,10,11,12-Hexahydroxycyclodeca-1,4-benzoquinone', 'Aromatics', 'Benzoquinones', '', 'O=[c:4]1[cH:3][cH:2][c:1](=O)[c:13]2[c:14]1[C@H:5](O)[C@H:6](O)[C@H:7](O)[CH2:8][CH2:9][C@H:10](O)[C@H:11](O)[C@@H:12]2O', 'O=c1ccc(=O)c2c1[C@H](O)[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)[C@@H]2O', 'O=[c:168]1[cH:139][cH:139][c:168](=O)[c:129]2[c:129]1[C@H:66](O)[C@H:70](O)[C@H:67](O)[CH2:30][CH2:30][C@H:67](O)[C@H:70](O)[C@@H:66]2O', '22 23 O 18.58 -13.38 O 18.58 -7.78 O 13.73 -13.38 O 13.72 -7.78 O 16.14 -13.38 O 16.14 -7.78 O 15.87 -10.24 O 14.02 -10.94 C:3 19.77 -11.28 C:2 19.77 -9.88 C:8 12.50 -11.28 C:9 12.50 -9.88 C:14 17.35 -11.28 C:13 17.35 -9.88 C:4 18.58 -11.98 C:1 18.58 -9.18 C:7 13.72 -11.98 C:10 13.73 -9.18 C:5 16.14 -11.98 C:12 16.14 -9.18 C:6 14.93 -11.28 C:11 14.93 -9.88 1 15 2 2 16 2 17 3 -2 18 4 -2 19 5 -2 20 6 -2 21 7 -1 22 8 -1 9 10 2 9 15 1 10 16 1 11 12 1 11 17 1 12 18 1 13 14 2 13 15 1 13 19 1 14 16 1 14 20 1 17 21 1 18 22 1 19 21 1 20 22 1', '22 23 O 18.58 -13.38 O 18.58 -7.78 O 13.73 -13.38 O 13.72 -7.78 O 16.14 -13.38 O 16.14 -7.78 O 15.87 -10.24 O 14.02 -10.94 C 19.77 -11.28 C 19.77 -9.88 C 12.50 -11.28 C 12.50 -9.88 C 17.35 -11.28 C 17.35 -9.88 C 18.58 -11.98 C 18.58 -9.18 C 13.72 -11.98 C 13.73 -9.18 C 16.14 -11.98 C 16.14 -9.18 C 14.93 -11.28 C 14.93 -9.88 1 15 2 2 16 2 17 3 -2 18 4 -2 19 5 -2 20 6 -2 21 7 -1 22 8 -1 9 10 2 9 15 1 10 16 1 11 12 1 11 17 1 12 18 1 13 14 2 13 15 1 13 19 1 14 16 1 14 20 1 17 21 1 18 22 1 19 21 1 20 22 1', '22 23 O 18.58 -13.38 O 18.58 -7.78 O 13.73 -13.38 O 13.72 -7.78 O 16.14 -13.38 O 16.14 -7.78 O 15.87 -10.24 O 14.02 -10.94 C:139 19.77 -11.28 C:139 19.77 -9.88 C:30 12.50 -11.28 C:30 12.50 -9.88 C:129 17.35 -11.28 C:129 17.35 -9.88 C:168 18.58 -11.98 C:168 18.58 -9.18 C:67 13.72 -11.98 C:67 13.73 -9.18 C:66 16.14 -11.98 C:66 16.14 -9.18 C:70 14.93 -11.28 C:70 14.93 -9.88 1 15 2 2 16 2 17 3 -2 18 4 -2 19 5 -2 20 6 -2 21 7 -1 22 8 -1 9 10 2 9 15 1 10 16 1 11 12 1 11 17 1 12 18 1 13 14 2 13 15 1 13 19 1 14 16 1 14 20 1 17 21 1 18 22 1 19 21 1 20 22 1', 'C14H18O8', 314.145, 'D', 'ph60_385_1', 2837, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(10859, 'Kaempferol 3-O-β-D-(6''''-E-p-coumaroylglucopyranoside)-7-O-β-D-glucopyranoside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', 'O=[C:301]([CH:302]=[CH:303][c:304]1[cH:309][cH:308][c:307](O)[cH:306][cH:305]1)O[CH2:206][C@H:205]6O[C@@H:201](O[c:3]5[c:2]([c:101]2[cH:106][cH:105][c:104](O)[cH:103][cH:102]2)o[c:9]4[cH:8][c:7](O[C@@H:401]3O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]3O)[cH:6][c:5](O)[c:10]4[c:4]5=O)[C@H:202](O)[C@@H:203](O)[C@@H:204]6O', 'O=C(C=Cc1ccc(O)cc1)OC[C@H]6O[C@@H](Oc5c(c2ccc(O)cc2)oc4cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c4c5=O)[C@H](O)[C@@H](O)[C@@H]6O', 'O=[C:166]([CH:115]=[CH:144][c:125]1[cH:130][cH:116][c:160](O)[cH:116][cH:130]1)O[CH2:64][C@H:75]6O[C@@H:101](O[c:133]5[c:157]([c:121]2[cH:130][cH:116][c:160](O)[cH:116][cH:130]2)o[c:156]4[cH:94][c:163](O[C@@H:100]3O[C@H:76]([CH2:60]O)[C@@H:70](O)[C@H:76](O)[C@H:73]3O)[cH:99][c:161](O)[c:106]4[c:178]5=O)[C@H:74](O)[C@@H:77](O)[C@@H:70]6O', '54 59 O 15.49 -17.59 O 17.91 -13.40 O 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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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-8.90 C:166 16.74 -8.82 C:110 16.74 -10.22 C:132 10.02 -5.96 C:152 9.14 -3.30 C:36 14.08 -12.87 C:72 19.26 -17.34 C:95 17.96 -15.27 C:94 16.74 -13.16 C:78 13.23 -11.67 C:68 20.41 -16.66 C:70 19.17 -14.54 C:72 20.41 -15.27 C:76 14.08 -10.51 C:35 15.46 -10.97 C:39 15.46 -12.42 58 1 -1 59 2 -1 3 27 1 4 38 1 5 39 1 6 40 1 7 41 1 8 42 1 9 43 1 49 10 -2 11 38 2 12 39 2 13 40 2 14 41 2 15 42 2 16 43 2 17 44 2 18 45 2 19 20 2 19 44 1 20 47 1 21 28 1 21 46 2 22 24 1 22 47 2 23 25 2 23 47 1 24 48 2 25 48 1 26 29 1 50 26 -1 27 45 1 28 52 1 29 38 1 30 39 1 30 48 1 31 40 1 53 31 -1 32 41 1 54 32 -2 33 42 1 55 33 -2 34 43 1 56 34 -1 35 44 1 57 35 -1 36 50 1 36 51 1 51 37 -1 52 37 -1 45 46 1 46 58 1 49 53 1 49 59 1 50 54 1 51 55 1 52 59 1 53 57 1 54 56 1 55 56 1 57 58 1 58 59 1', 'C38H44O19', 804.411, 'C', 'np02_1621_11', 2845, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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'[H][C@@:35]24[C:110]([C:166](=O)O[CH3:52])=[CH:151]O[C@@H:94](O[C@@H:95]1O[C@H:72]([CH2:62]O[C:170]([CH3:21])=O)[C@@H:68](O[C:169]([CH3:21])=O)[C@H:72](O[C:169]([CH3:21])=O)[C@H:70]1O[C:169]([CH3:21])=O)[C@:39]2([H])[C@H:37]([CH3:13])[C@@H:78](O[C:166](=O)[CH:117]=[CH:144][c:132]3[cH:129][cH:122][c:152](O[C:170]([CH3:21])=O)[cH:122][cH:129]3)[C@H:76]4O[C:169]([CH3:20])=O', '59 62 H 18.86 -6.29 H 18.86 -9.81 C:11001 21.37 -3.15 C:106002 20.24 -18.01 C:7702 4.76 -9.25 C:104002 26.31 -15.84 C:102002 23.82 -7.48 C:103002 27.48 -10.94 C:6002 15.26 -3.99 C:10 17.04 -10.62 O 22.67 -17.98 O 6.85 -8.05 O 23.89 -15.90 O 24.99 -9.60 O 26.31 -13.05 O 14.75 -6.37 O 15.26 -10.51 O 18.86 -4.54 C:7002 13.14 -9.31 C:7003 12.44 -10.52 C:3 21.37 -7.39 C:7005 10.34 -9.29 C:7009 10.34 -11.72 C:7006 8.94 -9.28 C:7008 8.94 -11.71 C:106 22.67 -15.18 O 21.37 -4.54 O 21.37 -8.84 O 21.45 -15.90 O 6.85 -10.48 O 25.09 -13.77 O 22.58 -9.58 O 25.09 -10.96 O 15.26 -8.09 O 17.04 -5.60 O 21.37 -13.09 O 20.15 -11.00 C:106001 21.45 -17.30 C:7701 6.16 -9.26 C:104001 25.09 -15.17 C:102001 23.82 -8.89 C:103001 26.31 -11.65 C:6001 15.67 -5.32 C:7001 14.55 -9.31 C:11 20.15 -5.24 C:4 20.15 -6.64 C:7004 11.05 -10.51 C:7007 8.25 -10.49 C:8 17.48 -9.29 C:105 22.67 -13.77 C:101 21.37 -11.69 C:1 20.15 -9.58 C:7 16.63 -8.09 C:104 23.82 -13.09 C:102 22.58 -10.96 C:103 23.82 -11.69 C:6 17.48 -6.93 C:5 18.86 -7.39 C:9 18.86 -8.84 58 1 -1 59 2 -1 3 27 1 4 38 1 5 39 1 6 40 1 7 41 1 8 42 1 9 43 1 49 10 -2 11 38 2 12 39 2 13 40 2 14 41 2 15 42 2 16 43 2 17 44 2 18 45 2 19 20 2 19 44 1 20 47 1 21 28 1 21 46 2 22 24 2 22 47 1 23 25 1 23 47 2 24 48 1 25 48 2 26 29 1 50 26 -1 27 45 1 28 52 1 29 38 1 30 39 1 30 48 1 31 40 1 54 31 -2 32 41 1 55 32 -2 33 42 1 56 33 -1 34 44 1 53 34 -1 35 43 1 57 35 -1 36 50 1 36 51 1 51 37 -1 52 37 -1 45 46 1 46 58 1 49 53 1 49 59 1 50 54 1 51 55 1 52 59 1 53 57 1 54 56 1 55 56 1 57 58 1 58 59 1', '59 62 H 18.86 -6.29 H 18.86 -9.81 C 21.37 -3.15 C 20.24 -18.01 C 4.76 -9.25 C 26.31 -15.84 C 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-1 27 45 1 28 52 1 29 38 1 30 39 1 30 48 1 31 40 1 54 31 -2 32 41 1 55 32 -2 33 42 1 56 33 -1 34 44 1 53 34 -1 35 43 1 57 35 -1 36 50 1 36 51 1 51 37 -1 52 37 -1 45 46 1 46 58 1 49 53 1 49 59 1 50 54 1 51 55 1 52 59 1 53 57 1 54 56 1 55 56 1 57 58 1 58 59 1', '59 62 H 18.86 -6.29 H 18.86 -9.81 C:52 21.37 -3.15 C:21 20.24 -18.01 C:21 4.76 -9.25 C:21 26.31 -15.84 C:21 23.82 -7.48 C:21 27.48 -10.94 C:20 15.26 -3.99 C:13 17.04 -10.62 O 22.67 -17.98 O 6.85 -8.05 O 23.89 -15.90 O 24.99 -9.60 O 26.31 -13.05 O 14.75 -6.37 O 15.26 -10.51 O 18.86 -4.54 C:117 13.14 -9.31 C:144 12.44 -10.52 C:151 21.37 -7.39 C:129 10.34 -9.29 C:129 10.34 -11.72 C:122 8.94 -9.28 C:122 8.94 -11.71 C:62 22.67 -15.18 O 21.37 -4.54 O 21.37 -8.84 O 21.45 -15.90 O 6.85 -10.48 O 25.09 -13.77 O 22.58 -9.58 O 25.09 -10.96 O 15.26 -8.09 O 17.04 -5.60 O 21.37 -13.09 O 20.15 -11.00 C:170 21.45 -17.30 C:170 6.16 -9.26 C:169 25.09 -15.17 C:169 23.82 -8.89 C:169 26.31 -11.65 C:169 15.67 -5.32 C:166 14.55 -9.31 C:166 20.15 -5.24 C:110 20.15 -6.64 C:132 11.05 -10.51 C:152 8.25 -10.49 C:37 17.48 -9.29 C:72 22.67 -13.77 C:95 21.37 -11.69 C:94 20.15 -9.58 C:78 16.63 -8.09 C:68 23.82 -13.09 C:70 22.58 -10.96 C:72 23.82 -11.69 C:76 17.48 -6.93 C:35 18.86 -7.39 C:39 18.86 -8.84 58 1 -1 59 2 -1 3 27 1 4 38 1 5 39 1 6 40 1 7 41 1 8 42 1 9 43 1 49 10 -2 11 38 2 12 39 2 13 40 2 14 41 2 15 42 2 16 43 2 17 44 2 18 45 2 19 20 2 19 44 1 20 47 1 21 28 1 21 46 2 22 24 2 22 47 1 23 25 1 23 47 2 24 48 1 25 48 2 26 29 1 50 26 -1 27 45 1 28 52 1 29 38 1 30 39 1 30 48 1 31 40 1 54 31 -2 32 41 1 55 32 -2 33 42 1 56 33 -1 34 44 1 53 34 -1 35 43 1 57 35 -1 36 50 1 36 51 1 51 37 -1 52 37 -1 45 46 1 46 58 1 49 53 1 49 59 1 50 54 1 51 55 1 52 59 1 53 57 1 54 56 1 55 56 1 57 58 1 58 59 1', 'C38H44O19', 804.411, 'C', 'np02_1621_12', 2845, '', '', '1', 1, NULL, NULL),
(10884, 'Caudatoside E heptaacetate', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@@:5]23[C:4]([C:11](=O)O[CH3:11001])=[CH:3]O[C@@H:1](O[C@@H:101]1O[C@H:105]([CH2:106]O[C:106001]([CH3:106002])=O)[C@@H:104](O[C:104001]([CH3:104002])=O)[C@H:103](O[C:103001]([CH3:103002])=O)[C@H:102]1O[C:102001]([CH3:102002])=O)[C@:9]2([H])[C@H:8]([CH3:10])[C@@H:7](O[C:7001]([CH3:7002])=O)[C@H:6]3O[C:6001](=O)[CH:6002]=[CH:6003][c:6004]4[cH:6009][cH:6008][c:6007](O[C:6701]([CH3:6702])=O)[c:6006](O[C:6601]([CH3:6602])=O)[cH:6005]4', '[H][C@@]23C(C(=O)OC)=CO[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@]2([H])[C@H](C)[C@@H](OC(C)=O)[C@H]3OC(=O)C=Cc4ccc(OC(C)=O)c(OC(C)=O)c4', '[H][C@@:35]23[C:109]([C:166](=O)O[CH3:52])=[CH:152]O[C@@H:94](O[C@@H:95]1O[C@H:72]([CH2:62]O[C:170]([CH3:21])=O)[C@@H:68](O[C:169]([CH3:21])=O)[C@H:72](O[C:168]([CH3:21])=O)[C@H:70]1O[C:169]([CH3:21])=O)[C@:39]2([H])[C@H:36]([CH3:13])[C@@H:78](O[C:168]([CH3:21])=O)[C@H:76]3O[C:165](=O)[CH:119]=[CH:143][c:133]4[cH:126][cH:124][c:143](O[C:170]([CH3:21])=O)[c:142](O[C:170]([CH3:20])=O)[cH:123]4', '63 66 H 15.45 -9.87 H 15.45 -13.38 C:11001 17.96 -6.73 C:106002 16.83 -21.58 C:6702 9.14 0.41 C:6602 13.73 -1.76 C:7002 9.74 -12.88 C:104002 22.90 -19.41 C:102002 20.41 -11.05 C:103002 24.07 -14.51 C:10 13.63 -14.19 O 19.26 -21.55 O 10.94 -1.20 O 13.22 -4.14 O 11.85 -14.08 O 20.48 -19.47 O 21.58 -13.17 O 22.90 -16.62 O 11.34 -9.95 O 15.45 -8.12 C:6002 11.83 -7.57 C:6003 10.45 -7.29 C:3 17.96 -10.96 C:6009 8.65 -5.67 C:6008 8.21 -4.34 C:6005 10.94 -4.91 C:106 19.26 -18.75 O 17.96 -8.12 O 17.96 -12.41 O 18.04 -19.47 O 8.65 -1.97 O 11.43 -2.53 O 11.85 -11.66 O 21.68 -17.34 O 19.17 -13.15 O 21.68 -14.53 O 13.63 -9.18 O 17.96 -16.66 O 16.74 -14.57 C:106001 18.04 -20.87 C:6701 9.61 -0.92 C:6601 12.80 -2.81 C:7001 11.14 -12.88 C:104001 21.68 -18.74 C:102001 20.41 -12.46 C:103001 22.90 -15.22 C:6001 12.26 -8.90 C:11 16.74 -8.82 C:4 16.74 -10.21 C:6004 10.01 -5.96 C:6007 9.14 -3.30 C:6006 10.45 -3.58 C:8 14.07 -12.86 C:105 19.26 -17.34 C:101 17.96 -15.26 C:1 16.74 -13.15 C:7 13.22 -11.66 C:104 20.41 -16.66 C:102 19.17 -14.53 C:103 20.41 -15.26 C:6 14.07 -10.50 C:5 15.45 -10.96 C:9 15.45 -12.41 62 1 -1 63 2 -1 3 28 1 4 40 1 5 41 1 6 42 1 7 43 1 8 44 1 9 45 1 10 46 1 53 11 -2 12 40 2 13 41 2 14 42 2 15 43 2 16 44 2 17 45 2 18 46 2 19 47 2 20 48 2 21 22 2 21 47 1 22 50 1 23 29 1 23 49 2 24 25 1 24 50 2 25 51 2 26 50 1 26 52 2 27 30 1 54 27 -1 28 48 1 29 56 1 30 40 1 31 41 1 31 51 1 32 42 1 32 52 1 33 43 1 57 33 -1 34 44 1 58 34 -2 35 45 1 59 35 -2 36 46 1 60 36 -1 37 47 1 61 37 -1 38 54 1 38 55 1 55 39 -1 56 39 -1 48 49 1 49 62 1 51 52 1 53 57 1 53 63 1 54 58 1 55 59 1 56 63 1 57 61 1 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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
(10894, 'Adinoside A', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[CH2:10]=[CH:8][C@@H:9]1[C@H:5]([CH:6]=[CH:7][CH2:7001][C:7002](=O)O[CH3:7201])[C:4]([C:11](=O)O[CH3:11001])=[CH:3]O[C@H:1]1O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O', 'C=C[C@@H]1[C@H](C=CCC(=O)OC)C(C(=O)OC)=CO[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O', '[CH2:119]=[CH:136][C@@H:46]1[C@H:40]([CH:134]=[CH:127][CH2:38][C:174](=O)O[CH3:52])[C:110]([C:169](=O)O[CH3:52])=[CH:154]O[C@H:97]1O[C@@H:100]2O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O', '31 32 C:10 14.45 -11.69 C:7201 9.93 -7.64 C:11001 18.72 -4.29 O 12.55 -8.52 O 16.29 -5.68 O 18.78 -16.88 O 22.35 -12.00 O 22.35 -14.77 O 19.97 -10.61 C:8 14.88 -10.36 C:7 14.61 -6.68 C:6 14.88 -8.03 C:3 18.72 -8.50 C:106 19.97 -16.17 C:7001 13.31 -6.25 O 10.96 -6.73 O 18.72 -5.68 O 18.72 -9.91 O 18.72 -14.11 O 17.52 -12.06 C:7002 12.27 -7.17 C:11 17.52 -6.37 C:4 17.52 -7.75 C:103 21.13 -12.70 C:104 21.13 -14.08 C:102 19.97 -12.02 C:5 16.24 -8.50 C:105 19.97 -14.79 C:9 16.24 -9.91 C:101 18.72 -12.73 C:1 17.52 -10.65 1 10 2 2 16 1 3 17 1 4 21 2 5 22 2 6 14 1 24 7 -1 25 8 -2 26 9 -2 29 10 -2 11 12 2 11 15 1 27 12 -2 13 18 1 13 23 2 28 14 -1 15 21 1 16 21 1 17 22 1 18 31 1 19 28 1 19 30 1 30 20 -1 31 20 -1 22 23 1 23 27 1 24 25 1 24 26 1 25 28 1 26 30 1 27 29 1 29 31 1', '31 32 C 14.45 -11.69 C 9.93 -7.64 C 18.72 -4.29 O 12.55 -8.52 O 16.29 -5.68 O 18.78 -16.88 O 22.35 -12.00 O 22.35 -14.77 O 19.97 -10.61 C 14.88 -10.36 C 14.61 -6.68 C 14.88 -8.03 C 18.72 -8.50 C 19.97 -16.17 C 13.31 -6.25 O 10.96 -6.73 O 18.72 -5.68 O 18.72 -9.91 O 18.72 -14.11 O 17.52 -12.06 C 12.27 -7.17 C 17.52 -6.37 C 17.52 -7.75 C 21.13 -12.70 C 21.13 -14.08 C 19.97 -12.02 C 16.24 -8.50 C 19.97 -14.79 C 16.24 -9.91 C 18.72 -12.73 C 17.52 -10.65 1 10 2 2 16 1 3 17 1 4 21 2 5 22 2 6 14 1 24 7 -1 25 8 -2 26 9 -2 29 10 -2 11 12 2 11 15 1 27 12 -2 13 18 1 13 23 2 28 14 -1 15 21 1 16 21 1 17 22 1 18 31 1 19 28 1 19 30 1 30 20 -1 31 20 -1 22 23 1 23 27 1 24 25 1 24 26 1 25 28 1 26 30 1 27 29 1 29 31 1', '31 32 C:119 14.45 -11.69 C:52 9.93 -7.64 C:52 18.72 -4.29 O 12.55 -8.52 O 16.29 -5.68 O 18.78 -16.88 O 22.35 -12.00 O 22.35 -14.77 O 19.97 -10.61 C:136 14.88 -10.36 C:127 14.61 -6.68 C:134 14.88 -8.03 C:154 18.72 -8.50 C:63 19.97 -16.17 C:38 13.31 -6.25 O 10.96 -6.73 O 18.72 -5.68 O 18.72 -9.91 O 18.72 -14.11 O 17.52 -12.06 C:174 12.27 -7.17 C:169 17.52 -6.37 C:110 17.52 -7.75 C:78 21.13 -12.70 C:72 21.13 -14.08 C:75 19.97 -12.02 C:40 16.24 -8.50 C:79 19.97 -14.79 C:46 16.24 -9.91 C:100 18.72 -12.73 C:97 17.52 -10.65 1 10 2 2 16 1 3 17 1 4 21 2 5 22 2 6 14 1 24 7 -1 25 8 -2 26 9 -2 29 10 -2 11 12 2 11 15 1 27 12 -2 13 18 1 13 23 2 28 14 -1 15 21 1 16 21 1 17 22 1 18 31 1 19 28 1 19 30 1 30 20 -1 31 20 -1 22 23 1 23 27 1 24 25 1 24 26 1 25 28 1 26 30 1 27 29 1 29 31 1', 'C20H28O11', 444.207, 'M', 'np03_1212_1', 2847, '', '', '1', 1, NULL, NULL),
(10895, 'Adinoside B', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[CH2:10]=[CH:8][C@@H:9]2[C@H:5]([CH2:6][C@@H:7]1O[CH2:7001][CH2:7002][C@H:7003]([CH3:7004])O1)[C:4]([C:11](=O)O[CH3:11001])=[CH:3]O[C@H:1]2O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', 'C=C[C@@H]2[C@H](C[C@@H]1OCC[C@H](C)O1)C(C(=O)OC)=CO[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', '[CH2:112]=[CH:136][C@@H:45]2[C@H:30]([CH2:36][C@@H:102]1O[CH2:68][CH2:34][C@H:74]([CH3:22])O1)[C:112]([C:169](=O)O[CH3:52])=[CH:153]O[C@H:98]2O[C@@H:100]3O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]3O', '32 34 C:10 12.88 -12.08 C:11001 17.14 -4.67 C:7004 14.82 -3.89 O 14.66 -6.07 O 17.20 -17.30 O 20.78 -12.46 O 20.78 -15.18 O 18.34 -11.05 C:8 13.31 -10.76 C:3 17.14 -8.89 C:106 18.40 -16.59 C:7001 11.45 -5.29 C:7002 12.48 -4.37 C:6 13.31 -8.43 O 17.14 -6.07 O 17.14 -10.32 O 11.73 -6.64 O 14.06 -6.16 O 17.14 -14.50 O 15.94 -12.46 C:11 15.94 -6.76 C:4 15.94 -8.13 C:7003 13.79 -4.80 C:103 19.56 -13.13 C:104 19.56 -14.50 C:102 18.34 -12.46 C:7 13.03 -7.07 C:105 18.40 -15.18 C:5 14.66 -8.89 C:9 14.66 -10.32 C:101 17.14 -13.13 C:1 15.94 -11.05 1 9 2 2 15 1 23 3 -2 4 21 2 5 11 1 24 6 -1 25 7 -2 26 8 -2 30 9 -2 10 16 1 10 22 2 28 11 -1 12 13 1 12 17 1 13 23 1 27 14 -2 29 14 -2 15 21 1 16 32 1 17 27 1 18 23 1 18 27 1 19 28 1 19 31 1 31 20 -1 32 20 -1 21 22 1 22 29 1 24 25 1 24 26 1 25 28 1 26 31 1 29 30 1 30 32 1', '32 34 C 12.88 -12.08 C 17.14 -4.67 C 14.82 -3.89 O 14.66 -6.07 O 17.20 -17.30 O 20.78 -12.46 O 20.78 -15.18 O 18.34 -11.05 C 13.31 -10.76 C 17.14 -8.89 C 18.40 -16.59 C 11.45 -5.29 C 12.48 -4.37 C 13.31 -8.43 O 17.14 -6.07 O 17.14 -10.32 O 11.73 -6.64 O 14.06 -6.16 O 17.14 -14.50 O 15.94 -12.46 C 15.94 -6.76 C 15.94 -8.13 C 13.79 -4.80 C 19.56 -13.13 C 19.56 -14.50 C 18.34 -12.46 C 13.03 -7.07 C 18.40 -15.18 C 14.66 -8.89 C 14.66 -10.32 C 17.14 -13.13 C 15.94 -11.05 1 9 2 2 15 1 23 3 -2 4 21 2 5 11 1 24 6 -1 25 7 -2 26 8 -2 30 9 -2 10 16 1 10 22 2 28 11 -1 12 13 1 12 17 1 13 23 1 27 14 -2 29 14 -2 15 21 1 16 32 1 17 27 1 18 23 1 18 27 1 19 28 1 19 31 1 31 20 -1 32 20 -1 21 22 1 22 29 1 24 25 1 24 26 1 25 28 1 26 31 1 29 30 1 30 32 1', '32 34 C:112 12.88 -12.08 C:52 17.14 -4.67 C:22 14.82 -3.89 O 14.66 -6.07 O 17.20 -17.30 O 20.78 -12.46 O 20.78 -15.18 O 18.34 -11.05 C:136 13.31 -10.76 C:153 17.14 -8.89 C:63 18.40 -16.59 C:68 11.45 -5.29 C:34 12.48 -4.37 C:36 13.31 -8.43 O 17.14 -6.07 O 17.14 -10.32 O 11.73 -6.64 O 14.06 -6.16 O 17.14 -14.50 O 15.94 -12.46 C:169 15.94 -6.76 C:112 15.94 -8.13 C:74 13.79 -4.80 C:78 19.56 -13.13 C:72 19.56 -14.50 C:75 18.34 -12.46 C:102 13.03 -7.07 C:78 18.40 -15.18 C:30 14.66 -8.89 C:45 14.66 -10.32 C:100 17.14 -13.13 C:98 15.94 -11.05 1 9 2 2 15 1 23 3 -2 4 21 2 5 11 1 24 6 -1 25 7 -2 26 8 -2 30 9 -2 10 16 1 10 22 2 28 11 -1 12 13 1 12 17 1 13 23 1 27 14 -2 29 14 -2 15 21 1 16 32 1 17 27 1 18 23 1 18 27 1 19 28 1 19 31 1 31 20 -1 32 20 -1 21 22 1 22 29 1 24 25 1 24 26 1 25 28 1 26 31 1 29 30 1 30 32 1', 'C21H32O11', 460.218, 'M', 'np03_1212_2', 2847, '', '', '1', 1, NULL, NULL),
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(10906, 'Aquaticoside B', '6''-O-p-Hydroxybenzoyl-8-epiloganic acid', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:5]14[CH2:6][C@H:7](O)[C@@H:8]([CH3:10])[C@@:9]1([H])[C@H:1](O[C@@H:101]3O[C@H:105]([CH2:106]O[C:106001](=O)[c:106002]2[cH:106003][cH:106004][c:106005](O)[cH:106006][cH:106007]2)[C@@H:104](O)[C@H:103](O)[C@H:102]3O)O[CH:3]=[C:4]4[C:11](=O)O', '[H][C@]14C[C@H](O)[C@@H](C)[C@@]1([H])[C@H](O[C@@H]3O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]3O)OC=C4C(=O)O', '[H][C@:32]14[CH2:41][C@H:79](O)[C@@H:45]([CH3:14])[C@@:43]1([H])[C@H:96](O[C@@H:100]3O[C@H:76]([CH2:65]O[C:168](=O)[c:131]2[cH:133][cH:116][c:164](O)[cH:116][cH:133]2)[C@@H:72](O)[C@H:78](O)[C@H:75]3O)O[CH:151]=[C:116]4[C:172](=O)O', '37 40 H 14.85 -4.55 H 14.85 -8.07 C:10 13.05 -8.88 O 14.85 -2.79 O 18.64 -16.23 O 17.38 -2.79 O 12.56 -18.34 O 11.24 -6.33 O 21.07 -9.26 O 21.07 -12.04 O 18.59 -7.84 C:3 17.38 -5.64 C:106004 14.96 -18.34 C:106006 13.78 -16.23 C:106003 16.18 -17.64 C:106007 14.96 -15.54 C:106 18.64 -13.45 C:6 13.49 -5.18 O 17.38 -7.09 O 17.43 -14.16 O 17.38 -11.35 O 16.18 -9.26 C:11 16.11 -3.50 C:106001 17.43 -15.54 C:4 16.11 -4.89 C:106005 13.78 -17.64 C:106002 16.18 -16.23 C:8 13.49 -7.54 C:7 12.64 -6.33 C:103 19.83 -9.94 C:104 19.83 -11.35 C:102 18.59 -9.26 C:105 18.64 -12.04 C:101 17.38 -9.94 C:1 16.11 -7.84 C:5 14.85 -5.64 C:9 14.85 -7.09 36 1 -1 37 2 -1 28 3 -2 4 23 2 5 24 2 6 23 1 7 26 1 29 8 -1 30 9 -1 31 10 -2 32 11 -2 12 19 1 12 25 2 13 15 1 13 26 2 14 16 2 14 26 1 15 27 2 16 27 1 17 20 1 33 17 -1 18 29 1 18 36 1 19 35 1 20 24 1 21 33 1 21 34 1 34 22 -1 35 22 -1 23 25 1 24 27 1 25 36 1 28 29 1 28 37 1 30 31 1 30 32 1 31 33 1 32 34 1 35 37 1 36 37 1', '37 40 H 14.85 -4.55 H 14.85 -8.07 C 13.05 -8.88 O 14.85 -2.79 O 18.64 -16.23 O 17.38 -2.79 O 12.56 -18.34 O 11.24 -6.33 O 21.07 -9.26 O 21.07 -12.04 O 18.59 -7.84 C 17.38 -5.64 C 14.96 -18.34 C 13.78 -16.23 C 16.18 -17.64 C 14.96 -15.54 C 18.64 -13.45 C 13.49 -5.18 O 17.38 -7.09 O 17.43 -14.16 O 17.38 -11.35 O 16.18 -9.26 C 16.11 -3.50 C 17.43 -15.54 C 16.11 -4.89 C 13.78 -17.64 C 16.18 -16.23 C 13.49 -7.54 C 12.64 -6.33 C 19.83 -9.94 C 19.83 -11.35 C 18.59 -9.26 C 18.64 -12.04 C 17.38 -9.94 C 16.11 -7.84 C 14.85 -5.64 C 14.85 -7.09 36 1 -1 37 2 -1 28 3 -2 4 23 2 5 24 2 6 23 1 7 26 1 29 8 -1 30 9 -1 31 10 -2 32 11 -2 12 19 1 12 25 2 13 15 1 13 26 2 14 16 2 14 26 1 15 27 2 16 27 1 17 20 1 33 17 -1 18 29 1 18 36 1 19 35 1 20 24 1 21 33 1 21 34 1 34 22 -1 35 22 -1 23 25 1 24 27 1 25 36 1 28 29 1 28 37 1 30 31 1 30 32 1 31 33 1 32 34 1 35 37 1 36 37 1', '37 40 H 14.85 -4.55 H 14.85 -8.07 C:14 13.05 -8.88 O 14.85 -2.79 O 18.64 -16.23 O 17.38 -2.79 O 12.56 -18.34 O 11.24 -6.33 O 21.07 -9.26 O 21.07 -12.04 O 18.59 -7.84 C:151 17.38 -5.64 C:116 14.96 -18.34 C:116 13.78 -16.23 C:133 16.18 -17.64 C:133 14.96 -15.54 C:65 18.64 -13.45 C:41 13.49 -5.18 O 17.38 -7.09 O 17.43 -14.16 O 17.38 -11.35 O 16.18 -9.26 C:172 16.11 -3.50 C:168 17.43 -15.54 C:116 16.11 -4.89 C:164 13.78 -17.64 C:131 16.18 -16.23 C:45 13.49 -7.54 C:79 12.64 -6.33 C:78 19.83 -9.94 C:72 19.83 -11.35 C:75 18.59 -9.26 C:76 18.64 -12.04 C:100 17.38 -9.94 C:96 16.11 -7.84 C:32 14.85 -5.64 C:43 14.85 -7.09 36 1 -1 37 2 -1 28 3 -2 4 23 2 5 24 2 6 23 1 7 26 1 29 8 -1 30 9 -1 31 10 -2 32 11 -2 12 19 1 12 25 2 13 15 1 13 26 2 14 16 2 14 26 1 15 27 2 16 27 1 17 20 1 33 17 -1 18 29 1 18 36 1 19 35 1 20 24 1 21 33 1 21 34 1 34 22 -1 35 22 -1 23 25 1 24 27 1 25 36 1 28 29 1 28 37 1 30 31 1 30 32 1 31 33 1 32 34 1 35 37 1 36 37 1', 'C23H28O12', 496.255, 'M', 'ph65_2135_2', 2851, '', '', '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
(10907, 'Aquaticoside C', '6''-O-benzoyl-gardoside', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:5]14[CH2:6][C@H:7](O)[C:8](=[CH2:10])[C@@:9]1([H])[C@H:1](O[C@@H:101]3O[C@H:105]([CH2:106]O[C:106001](=O)[c:106002]2[cH:106003][cH:106004][cH:106005][cH:106006][cH:106007]2)[C@@H:104](O)[C@H:103](O)[C@H:102]3O)O[CH:3]=[C:4]4[C:11](=O)O', '[H][C@]14C[C@H](O)C(=C)[C@@]1([H])[C@H](O[C@@H]3O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]3O)OC=C4C(=O)O', '[H][C@:33]14[CH2:41][C@H:74](O)[C:153](=[CH2:113])[C@@:45]1([H])[C@H:97](O[C@@H:100]3O[C@H:76]([CH2:65]O[C:168](=O)[c:131]2[cH:131][cH:130][cH:134][cH:130][cH:131]2)[C@@H:72](O)[C@H:78](O)[C@H:75]3O)O[CH:152]=[C:114]4[C:173](=O)O', '36 39 H 14.82 -4.59 H 14.82 -8.10 C:10 13.01 -8.91 O 14.82 -2.84 O 18.59 -16.25 O 17.39 -2.84 O 11.19 -6.37 O 21.02 -9.29 O 21.02 -12.06 O 18.59 -7.87 C:3 17.39 -5.68 C:106005 13.74 -17.66 C:106004 14.93 -18.37 C:106006 13.74 -16.25 C:106003 16.16 -17.66 C:106007 14.93 -15.56 C:106 18.59 -13.46 C:6 13.45 -5.22 O 17.39 -7.13 O 17.39 -14.17 O 17.39 -11.37 O 16.16 -9.29 C:11 16.16 -3.54 C:106001 17.39 -15.56 C:8 13.45 -7.58 C:4 16.16 -4.93 C:106002 16.16 -16.25 C:7 12.60 -6.37 C:103 19.78 -9.97 C:104 19.78 -11.37 C:102 18.59 -9.29 C:105 18.59 -12.06 C:101 17.39 -9.97 C:1 16.16 -7.87 C:5 14.82 -5.68 C:9 14.82 -7.13 35 1 -1 36 2 -1 3 25 2 4 23 2 5 24 2 6 23 1 28 7 -1 29 8 -1 30 9 -2 31 10 -2 11 19 1 11 26 2 12 13 2 12 14 1 13 15 1 14 16 2 15 27 2 16 27 1 17 20 1 32 17 -1 18 28 1 18 35 1 19 34 1 20 24 1 21 32 1 21 33 1 33 22 -1 34 22 -1 23 26 1 24 27 1 25 28 1 25 36 1 26 35 1 29 30 1 29 31 1 30 32 1 31 33 1 34 36 1 35 36 1', '36 39 H 14.82 -4.59 H 14.82 -8.10 C 13.01 -8.91 O 14.82 -2.84 O 18.59 -16.25 O 17.39 -2.84 O 11.19 -6.37 O 21.02 -9.29 O 21.02 -12.06 O 18.59 -7.87 C 17.39 -5.68 C 13.74 -17.66 C 14.93 -18.37 C 13.74 -16.25 C 16.16 -17.66 C 14.93 -15.56 C 18.59 -13.46 C 13.45 -5.22 O 17.39 -7.13 O 17.39 -14.17 O 17.39 -11.37 O 16.16 -9.29 C 16.16 -3.54 C 17.39 -15.56 C 13.45 -7.58 C 16.16 -4.93 C 16.16 -16.25 C 12.60 -6.37 C 19.78 -9.97 C 19.78 -11.37 C 18.59 -9.29 C 18.59 -12.06 C 17.39 -9.97 C 16.16 -7.87 C 14.82 -5.68 C 14.82 -7.13 35 1 -1 36 2 -1 3 25 2 4 23 2 5 24 2 6 23 1 28 7 -1 29 8 -1 30 9 -2 31 10 -2 11 19 1 11 26 2 12 13 2 12 14 1 13 15 1 14 16 2 15 27 2 16 27 1 17 20 1 32 17 -1 18 28 1 18 35 1 19 34 1 20 24 1 21 32 1 21 33 1 33 22 -1 34 22 -1 23 26 1 24 27 1 25 28 1 25 36 1 26 35 1 29 30 1 29 31 1 30 32 1 31 33 1 34 36 1 35 36 1', '36 39 H 14.82 -4.59 H 14.82 -8.10 C:113 13.01 -8.91 O 14.82 -2.84 O 18.59 -16.25 O 17.39 -2.84 O 11.19 -6.37 O 21.02 -9.29 O 21.02 -12.06 O 18.59 -7.87 C:152 17.39 -5.68 C:134 13.74 -17.66 C:130 14.93 -18.37 C:130 13.74 -16.25 C:131 16.16 -17.66 C:131 14.93 -15.56 C:65 18.59 -13.46 C:41 13.45 -5.22 O 17.39 -7.13 O 17.39 -14.17 O 17.39 -11.37 O 16.16 -9.29 C:173 16.16 -3.54 C:168 17.39 -15.56 C:153 13.45 -7.58 C:114 16.16 -4.93 C:131 16.16 -16.25 C:74 12.60 -6.37 C:78 19.78 -9.97 C:72 19.78 -11.37 C:75 18.59 -9.29 C:76 18.59 -12.06 C:100 17.39 -9.97 C:97 16.16 -7.87 C:33 14.82 -5.68 C:45 14.82 -7.13 35 1 -1 36 2 -1 3 25 2 4 23 2 5 24 2 6 23 1 28 7 -1 29 8 -1 30 9 -2 31 10 -2 11 19 1 11 26 2 12 13 2 12 14 1 13 15 1 14 16 2 15 27 2 16 27 1 17 20 1 32 17 -1 18 28 1 18 35 1 19 34 1 20 24 1 21 32 1 21 33 1 33 22 -1 34 22 -1 23 26 1 24 27 1 25 28 1 25 36 1 26 35 1 29 30 1 29 31 1 30 32 1 31 33 1 34 36 1 35 36 1', 'C23H26O11', 478.255, 'M', 'ph65_2135_3', 2851, '', '', '1', 1, NULL, NULL),
(10908, '7-O-p-Hydroxybenzoyl-8-epiloganic acid', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:5]24[CH2:6][C@H:7](O[C:7001](=O)[c:7002]1[cH:7003][cH:7004][c:7005](O)[cH:7006][cH:7007]1)[C@@H:8]([CH3:10])[C@@:9]2([H])[C@H:1](O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O)O[CH:3]=[C:4]4[C:11](=O)O', '[H][C@]24C[C@H](OC(=O)c1ccc(O)cc1)[C@@H](C)[C@@]2([H])[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C4C(=O)O', '[H][C@:32]24[CH2:39][C@H:83](O[C:168](=O)[c:127]1[cH:133][cH:116][c:164](O)[cH:116][cH:133]1)[C@@H:43]([CH3:14])[C@@:43]2([H])[C@H:96](O[C@@H:100]3O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]3O)O[CH:152]=[C:114]4[C:171](=O)O', '37 40 H 17.98 -6.65 H 17.98 -10.18 C:10 16.16 -10.99 O 17.98 -4.93 O 14.36 -5.96 O 20.53 -16.28 O 20.53 -4.93 O 8.08 -7.16 O 24.17 -11.37 O 24.17 -14.15 O 21.74 -9.95 C:3 20.48 -7.75 C:7004 10.14 -8.39 C:7006 10.14 -5.96 C:7003 11.56 -8.39 C:7007 11.56 -5.96 C:106 21.74 -15.56 C:6 16.60 -7.29 O 20.48 -9.21 O 14.36 -8.39 O 20.48 -13.46 O 19.31 -11.37 C:11 19.24 -5.61 C:7001 13.69 -7.16 C:4 19.24 -7.00 C:7005 9.47 -7.16 C:7002 12.29 -7.16 C:8 16.60 -9.65 C:103 22.92 -12.05 C:104 22.92 -13.46 C:102 21.74 -11.37 C:7 15.75 -8.39 C:105 21.74 -14.15 C:101 20.48 -12.05 C:1 19.24 -9.95 C:5 17.98 -7.75 C:9 17.98 -9.21 36 1 -1 37 2 -1 28 3 -2 4 23 2 5 24 2 6 17 1 7 23 1 8 26 1 29 9 -1 30 10 -2 31 11 -2 12 19 1 12 25 2 13 15 1 13 26 2 14 16 2 14 26 1 15 27 2 16 27 1 33 17 -1 18 32 1 18 36 1 19 35 1 20 24 1 32 20 -1 21 33 1 21 34 1 34 22 -1 35 22 -1 23 25 1 24 27 1 25 36 1 28 32 1 28 37 1 29 30 1 29 31 1 30 33 1 31 34 1 35 37 1 36 37 1', '37 40 H 17.98 -6.65 H 17.98 -10.18 C 16.16 -10.99 O 17.98 -4.93 O 14.36 -5.96 O 20.53 -16.28 O 20.53 -4.93 O 8.08 -7.16 O 24.17 -11.37 O 24.17 -14.15 O 21.74 -9.95 C 20.48 -7.75 C 10.14 -8.39 C 10.14 -5.96 C 11.56 -8.39 C 11.56 -5.96 C 21.74 -15.56 C 16.60 -7.29 O 20.48 -9.21 O 14.36 -8.39 O 20.48 -13.46 O 19.31 -11.37 C 19.24 -5.61 C 13.69 -7.16 C 19.24 -7.00 C 9.47 -7.16 C 12.29 -7.16 C 16.60 -9.65 C 22.92 -12.05 C 22.92 -13.46 C 21.74 -11.37 C 15.75 -8.39 C 21.74 -14.15 C 20.48 -12.05 C 19.24 -9.95 C 17.98 -7.75 C 17.98 -9.21 36 1 -1 37 2 -1 28 3 -2 4 23 2 5 24 2 6 17 1 7 23 1 8 26 1 29 9 -1 30 10 -2 31 11 -2 12 19 1 12 25 2 13 15 1 13 26 2 14 16 2 14 26 1 15 27 2 16 27 1 33 17 -1 18 32 1 18 36 1 19 35 1 20 24 1 32 20 -1 21 33 1 21 34 1 34 22 -1 35 22 -1 23 25 1 24 27 1 25 36 1 28 32 1 28 37 1 29 30 1 29 31 1 30 33 1 31 34 1 35 37 1 36 37 1', '37 40 H 17.98 -6.65 H 17.98 -10.18 C:14 16.16 -10.99 O 17.98 -4.93 O 14.36 -5.96 O 20.53 -16.28 O 20.53 -4.93 O 8.08 -7.16 O 24.17 -11.37 O 24.17 -14.15 O 21.74 -9.95 C:152 20.48 -7.75 C:116 10.14 -8.39 C:116 10.14 -5.96 C:133 11.56 -8.39 C:133 11.56 -5.96 C:63 21.74 -15.56 C:39 16.60 -7.29 O 20.48 -9.21 O 14.36 -8.39 O 20.48 -13.46 O 19.31 -11.37 C:171 19.24 -5.61 C:168 13.69 -7.16 C:114 19.24 -7.00 C:164 9.47 -7.16 C:127 12.29 -7.16 C:43 16.60 -9.65 C:78 22.92 -12.05 C:72 22.92 -13.46 C:75 21.74 -11.37 C:83 15.75 -8.39 C:78 21.74 -14.15 C:100 20.48 -12.05 C:96 19.24 -9.95 C:32 17.98 -7.75 C:43 17.98 -9.21 36 1 -1 37 2 -1 28 3 -2 4 23 2 5 24 2 6 17 1 7 23 1 8 26 1 29 9 -1 30 10 -2 31 11 -2 12 19 1 12 25 2 13 15 1 13 26 2 14 16 2 14 26 1 15 27 2 16 27 1 33 17 -1 18 32 1 18 36 1 19 35 1 20 24 1 32 20 -1 21 33 1 21 34 1 34 22 -1 35 22 -1 23 25 1 24 27 1 25 36 1 28 32 1 28 37 1 29 30 1 29 31 1 30 33 1 31 34 1 35 37 1 36 37 1', 'C23H28O12', 496.255, 'M', 'ph65_2135_epilogalic', 2851, '', '', '1', 1, NULL, NULL),
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(10920, 'Daucosterol', '', 'Steroids', 'Stigmastanes', '', '[H][C@@:8]34[CH2:7][CH:6]=[C:5]2[CH2:4][C@@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:2][CH2:1][C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]5([CH3:18])[C@@H:17]([C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24]([CH2:24001][CH3:24002])[CH:25]([CH3:26])[CH3:27])[CH2:16][CH2:15][C@@:14]45[H]', '[H][C@@]34CC=C2C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]2(C)[C@@]3([H])CC[C@]5(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@]45[H]', '[H][C@@:31]34[CH2:31][CH:121]=[C:140]2[CH2:38][C@@H:78](O[C@@H:101]1O[C@H:76]([CH2:61]O)[C@@H:70](O)[C@H:76](O)[C@H:73]1O)[CH2:29][CH2:37][C@:36]2([CH3:19])[C@@:50]3([H])[CH2:21][CH2:39][C@:42]5([CH3:11])[C@@H:56]([C@H:36]([CH3:18])[CH2:33][CH2:25][C@@H:45]([CH2:23][CH3:11])[CH:29]([CH3:18])[CH3:19])[CH2:28][CH2:24][C@@:56]45[H]', '44 48 H 16.39 -8.16 H 15.15 -9.56 H 17.67 -9.57 C:24002 25.03 -4.15 C:26 25.56 -6.52 C:27 23.72 -8.17 C:21 18.48 -4.23 C:19 13.86 -7.81 C:18 17.67 -5.67 O 6.68 -15.00 O 12.68 -15.62 O 10.33 -17.03 O 12.68 -12.83 C:6 15.15 -11.44 C:24001 23.66 -4.43 C:106 7.88 -15.69 C:7 16.39 -10.73 C:22 20.85 -5.01 C:23 21.80 -6.05 C:2 11.38 -9.26 C:16 19.82 -7.81 C:15 19.00 -8.94 C:1 12.61 -8.52 C:11 15.15 -7.11 C:12 16.39 -6.36 C:4 12.61 -11.44 O 10.23 -11.48 O 9.08 -13.58 C:5 13.86 -10.73 C:25 24.15 -6.85 C:20 19.44 -5.30 C:3 11.38 -10.73 C:103 11.48 -14.92 C:104 10.33 -15.64 C:102 11.48 -13.52 C:24 23.20 -5.76 C:105 9.08 -14.98 C:101 10.23 -12.86 C:17 19.00 -6.65 C:8 16.39 -9.26 C:9 15.15 -8.52 C:14 17.67 -8.52 C:10 13.86 -9.26 C:13 17.67 -7.11 40 1 -1 41 2 -2 42 3 -2 4 15 1 5 30 1 6 30 1 31 7 -2 43 8 -1 44 9 -1 10 16 1 33 11 -1 34 12 -2 35 13 -2 14 17 1 14 29 2 36 15 -1 37 16 -1 17 40 1 18 19 1 18 31 1 19 36 1 20 23 1 20 32 1 21 22 1 21 39 1 22 42 1 23 43 1 24 25 1 24 41 1 25 44 1 26 29 1 26 32 1 32 27 -1 38 27 -1 28 37 1 28 38 1 29 43 1 30 36 1 39 31 -1 33 34 1 33 35 1 34 37 1 35 38 1 39 44 1 40 41 1 40 42 1 41 43 1 42 44 1', '44 48 H 16.39 -8.16 H 15.15 -9.56 H 17.67 -9.57 C 25.03 -4.15 C 25.56 -6.52 C 23.72 -8.17 C 18.48 -4.23 C 13.86 -7.81 C 17.67 -5.67 O 6.68 -15.00 O 12.68 -15.62 O 10.33 -17.03 O 12.68 -12.83 C 15.15 -11.44 C 23.66 -4.43 C 7.88 -15.69 C 16.39 -10.73 C 20.85 -5.01 C 21.80 -6.05 C 11.38 -9.26 C 19.82 -7.81 C 19.00 -8.94 C 12.61 -8.52 C 15.15 -7.11 C 16.39 -6.36 C 12.61 -11.44 O 10.23 -11.48 O 9.08 -13.58 C 13.86 -10.73 C 24.15 -6.85 C 19.44 -5.30 C 11.38 -10.73 C 11.48 -14.92 C 10.33 -15.64 C 11.48 -13.52 C 23.20 -5.76 C 9.08 -14.98 C 10.23 -12.86 C 19.00 -6.65 C 16.39 -9.26 C 15.15 -8.52 C 17.67 -8.52 C 13.86 -9.26 C 17.67 -7.11 40 1 -1 41 2 -2 42 3 -2 4 15 1 5 30 1 6 30 1 31 7 -2 43 8 -1 44 9 -1 10 16 1 33 11 -1 34 12 -2 35 13 -2 14 17 1 14 29 2 36 15 -1 37 16 -1 17 40 1 18 19 1 18 31 1 19 36 1 20 23 1 20 32 1 21 22 1 21 39 1 22 42 1 23 43 1 24 25 1 24 41 1 25 44 1 26 29 1 26 32 1 32 27 -1 38 27 -1 28 37 1 28 38 1 29 43 1 30 36 1 39 31 -1 33 34 1 33 35 1 34 37 1 35 38 1 39 44 1 40 41 1 40 42 1 41 43 1 42 44 1', '44 48 H 16.39 -8.16 H 15.15 -9.56 H 17.67 -9.57 C:11 25.03 -4.15 C:18 25.56 -6.52 C:19 23.72 -8.17 C:18 18.48 -4.23 C:19 13.86 -7.81 C:11 17.67 -5.67 O 6.68 -15.00 O 12.68 -15.62 O 10.33 -17.03 O 12.68 -12.83 C:121 15.15 -11.44 C:23 23.66 -4.43 C:61 7.88 -15.69 C:31 16.39 -10.73 C:33 20.85 -5.01 C:25 21.80 -6.05 C:29 11.38 -9.26 C:28 19.82 -7.81 C:24 19.00 -8.94 C:37 12.61 -8.52 C:21 15.15 -7.11 C:39 16.39 -6.36 C:38 12.61 -11.44 O 10.23 -11.48 O 9.08 -13.58 C:140 13.86 -10.73 C:29 24.15 -6.85 C:36 19.44 -5.30 C:78 11.38 -10.73 C:76 11.48 -14.92 C:70 10.33 -15.64 C:73 11.48 -13.52 C:45 23.20 -5.76 C:76 9.08 -14.98 C:101 10.23 -12.86 C:56 19.00 -6.65 C:31 16.39 -9.26 C:50 15.15 -8.52 C:56 17.67 -8.52 C:36 13.86 -9.26 C:42 17.67 -7.11 40 1 -1 41 2 -2 42 3 -2 4 15 1 5 30 1 6 30 1 31 7 -2 43 8 -1 44 9 -1 10 16 1 33 11 -1 34 12 -2 35 13 -2 14 17 1 14 29 2 36 15 -1 37 16 -1 17 40 1 18 19 1 18 31 1 19 36 1 20 23 1 20 32 1 21 22 1 21 39 1 22 42 1 23 43 1 24 25 1 24 41 1 25 44 1 26 29 1 26 32 1 32 27 -1 38 27 -1 28 37 1 28 38 1 29 43 1 30 36 1 39 31 -1 33 34 1 33 35 1 34 37 1 35 38 1 39 44 1 40 41 1 40 42 1 41 43 1 42 44 1', 'C35H60O6', 576.395, 'M', 'ph66_2381_7', 2855, '', '', '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
(10921, 'Gentiotrifloroside', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@@:5]15[CH2:6][CH2:7]O[C:11](=O)[C:4]1=[CH:3]O[C@@H:1](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O[C:201](=O)[c:202]4[cH:207][cH:206][cH:205][c:204](O[C@@H:301]3O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]3O)[c:203]4O)[C@@H:9]5[CH:8]=[CH2:10]', '[H][C@@]15CCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c4cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4O)[C@@H]5C=C', '[H][C@@:29]15[CH2:26][CH2:70]O[C:167](=O)[C:106]1=[CH:153]O[C@@H:98](O[C@@H:97]2O[C@H:78]([CH2:63]O)[C@@H:71](O)[C@H:75](O)[C@H:76]2O[C:171](=O)[c:114]4[cH:125][cH:120][cH:125][c:147](O[C@@H:103]3O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]3O)[c:153]4O)[C@@H:43]5[CH:133]=[CH2:121]', '47 51 H 14.78 -5.60 C:10 14.78 -8.40 O 18.49 -2.15 O 16.09 -9.17 O 8.90 -13.47 O 23.31 -9.09 O 16.09 -13.38 O 11.31 -19.05 O 8.90 -17.68 O 22.10 -11.16 O 13.75 -17.60 O 19.75 -12.61 C:8 14.78 -7.03 C:3 18.49 -4.93 C:206 12.44 -11.30 C:205 12.44 -12.72 C:207 13.70 -10.60 C:306 8.90 -14.87 C:106 22.10 -8.39 C:7 14.78 -2.89 C:6 14.78 -4.28 O 18.49 -6.37 O 15.99 -2.16 O 17.28 -11.24 O 13.70 -14.80 O 11.31 -14.87 O 19.75 -8.43 O 17.28 -8.46 C:11 17.28 -2.84 C:201 16.09 -10.57 C:4 17.28 -4.23 C:203 14.87 -12.69 C:204 13.70 -13.40 C:202 14.87 -11.27 C:303 11.31 -17.65 C:304 10.11 -16.97 C:104 20.90 -10.48 C:302 12.53 -16.92 C:103 19.75 -11.19 C:305 10.11 -15.57 C:105 20.90 -9.09 C:1 17.28 -7.09 C:301 12.53 -15.52 C:101 18.49 -9.14 C:9 15.99 -6.37 C:102 18.49 -10.53 C:5 15.99 -4.93 47 1 -1 2 13 2 3 29 2 4 30 2 5 18 1 6 19 1 7 32 1 35 8 -1 36 9 -2 37 10 -1 38 11 -2 39 12 -2 45 13 -2 14 22 1 14 31 2 15 16 1 15 17 2 16 33 2 17 34 1 40 18 -1 41 19 -2 20 21 1 20 23 1 21 47 1 22 42 1 23 29 1 24 30 1 46 24 -1 25 33 1 43 25 -1 26 40 1 26 43 1 27 41 1 27 44 1 42 28 -1 44 28 -2 29 31 1 30 34 1 31 47 1 32 33 1 32 34 2 35 36 1 35 38 1 36 40 1 37 39 1 37 41 1 38 43 1 39 46 1 42 45 1 44 46 1 45 47 1', '47 51 H 14.78 -5.60 C 14.78 -8.40 O 18.49 -2.15 O 16.09 -9.17 O 8.90 -13.47 O 23.31 -9.09 O 16.09 -13.38 O 11.31 -19.05 O 8.90 -17.68 O 22.10 -11.16 O 13.75 -17.60 O 19.75 -12.61 C 14.78 -7.03 C 18.49 -4.93 C 12.44 -11.30 C 12.44 -12.72 C 13.70 -10.60 C 8.90 -14.87 C 22.10 -8.39 C 14.78 -2.89 C 14.78 -4.28 O 18.49 -6.37 O 15.99 -2.16 O 17.28 -11.24 O 13.70 -14.80 O 11.31 -14.87 O 19.75 -8.43 O 17.28 -8.46 C 17.28 -2.84 C 16.09 -10.57 C 17.28 -4.23 C 14.87 -12.69 C 13.70 -13.40 C 14.87 -11.27 C 11.31 -17.65 C 10.11 -16.97 C 20.90 -10.48 C 12.53 -16.92 C 19.75 -11.19 C 10.11 -15.57 C 20.90 -9.09 C 17.28 -7.09 C 12.53 -15.52 C 18.49 -9.14 C 15.99 -6.37 C 18.49 -10.53 C 15.99 -4.93 47 1 -1 2 13 2 3 29 2 4 30 2 5 18 1 6 19 1 7 32 1 35 8 -1 36 9 -2 37 10 -1 38 11 -2 39 12 -2 45 13 -2 14 22 1 14 31 2 15 16 1 15 17 2 16 33 2 17 34 1 40 18 -1 41 19 -2 20 21 1 20 23 1 21 47 1 22 42 1 23 29 1 24 30 1 46 24 -1 25 33 1 43 25 -1 26 40 1 26 43 1 27 41 1 27 44 1 42 28 -1 44 28 -2 29 31 1 30 34 1 31 47 1 32 33 1 32 34 2 35 36 1 35 38 1 36 40 1 37 39 1 37 41 1 38 43 1 39 46 1 42 45 1 44 46 1 45 47 1', '47 51 H 14.78 -5.60 C:121 14.78 -8.40 O 18.49 -2.15 O 16.09 -9.17 O 8.90 -13.47 O 23.31 -9.09 O 16.09 -13.38 O 11.31 -19.05 O 8.90 -17.68 O 22.10 -11.16 O 13.75 -17.60 O 19.75 -12.61 C:133 14.78 -7.03 C:153 18.49 -4.93 C:120 12.44 -11.30 C:125 12.44 -12.72 C:125 13.70 -10.60 C:63 8.90 -14.87 C:63 22.10 -8.39 C:70 14.78 -2.89 C:26 14.78 -4.28 O 18.49 -6.37 O 15.99 -2.16 O 17.28 -11.24 O 13.70 -14.80 O 11.31 -14.87 O 19.75 -8.43 O 17.28 -8.46 C:167 17.28 -2.84 C:171 16.09 -10.57 C:106 17.28 -4.23 C:153 14.87 -12.69 C:147 13.70 -13.40 C:114 14.87 -11.27 C:78 11.31 -17.65 C:72 10.11 -16.97 C:71 20.90 -10.48 C:75 12.53 -16.92 C:75 19.75 -11.19 C:79 10.11 -15.57 C:78 20.90 -9.09 C:98 17.28 -7.09 C:103 12.53 -15.52 C:97 18.49 -9.14 C:43 15.99 -6.37 C:76 18.49 -10.53 C:29 15.99 -4.93 47 1 -1 2 13 2 3 29 2 4 30 2 5 18 1 6 19 1 7 32 1 35 8 -1 36 9 -2 37 10 -1 38 11 -2 39 12 -2 45 13 -2 14 22 1 14 31 2 15 16 1 15 17 2 16 33 2 17 34 1 40 18 -1 41 19 -2 20 21 1 20 23 1 21 47 1 22 42 1 23 29 1 24 30 1 46 24 -1 25 33 1 43 25 -1 26 40 1 26 43 1 27 41 1 27 44 1 42 28 -1 44 28 -2 29 31 1 30 34 1 31 47 1 32 33 1 32 34 2 35 36 1 35 38 1 36 40 1 37 39 1 37 41 1 38 43 1 39 46 1 42 45 1 44 46 1 45 47 1', 'C29H36O17', 656.308, 'M', 'ph66_2674_1', 2856, '', '', '1', 1, NULL, NULL),
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(10931, '6-O-(2''''-O-Cinnamoyl)-rhamnopyranosylcatalpol', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@@:5]24[CH:4]=[CH:3]O[C@@H:1](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[C@:9]2([H])[C@@:8]3([CH2:10]O)O[C@H:7]3[C@H:6]4O[C@@H:201]5O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]5O', '[H][C@@]24C=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]2([H])[C@@]3(CO)O[C@H]3[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O', '[H][C@@:37]24[CH:104]=[CH:142]O[C@@H:95](O[C@@H:100]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)[C@:43]2([H])[C@@:67]3([CH2:62]O)O[C@H:59]3[C@H:84]4O[C@@H:100]5O[C@@H:70]([CH3:18])[C@H:74](O)[C@@H:72](O)[C@H:72]5O', '37 41 H 14.59 -8.47 H 14.59 -11.99 C:206 17.40 -6.24 O 17.17 -18.11 O 11.41 -13.09 O 16.54 -3.62 O 13.78 -3.03 O 20.82 -13.18 O 20.82 -15.96 O 11.91 -5.16 O 18.32 -11.75 C:3 17.11 -9.56 C:4 15.89 -8.82 C:106 18.38 -17.38 C:10 12.77 -12.79 O 17.11 -11.00 O 15.09 -7.00 O 17.11 -15.26 O 15.89 -13.18 O 12.77 -7.81 O 11.81 -11.56 C:205 16.03 -5.98 C:204 15.60 -4.66 C:203 14.22 -4.37 C:103 19.57 -13.86 C:104 19.57 -15.26 C:202 13.28 -5.41 C:102 18.32 -13.09 C:105 18.38 -15.96 C:201 13.71 -6.74 C:101 17.11 -13.86 C:1 15.89 -11.75 C:6 13.21 -9.11 C:7 12.37 -10.27 C:5 14.59 -9.56 C:9 14.59 -11.00 C:8 13.21 -11.45 35 1 -1 36 2 -1 22 3 -2 4 14 1 5 15 1 23 6 -1 24 7 -2 25 8 -1 26 9 -2 27 10 -2 28 11 -2 12 13 2 12 16 1 13 35 1 29 14 -1 37 15 -2 16 32 1 17 22 1 17 30 1 18 29 1 18 31 1 31 19 -1 32 19 -1 30 20 -1 33 20 -1 34 21 -1 21 37 1 22 23 1 23 24 1 24 27 1 25 26 1 25 28 1 26 29 1 27 30 1 28 31 1 32 36 1 33 34 1 33 35 1 34 37 1 35 36 1 36 37 1', '37 41 H 14.59 -8.47 H 14.59 -11.99 C 17.40 -6.24 O 17.17 -18.11 O 11.41 -13.09 O 16.54 -3.62 O 13.78 -3.03 O 20.82 -13.18 O 20.82 -15.96 O 11.91 -5.16 O 18.32 -11.75 C 17.11 -9.56 C 15.89 -8.82 C 18.38 -17.38 C 12.77 -12.79 O 17.11 -11.00 O 15.09 -7.00 O 17.11 -15.26 O 15.89 -13.18 O 12.77 -7.81 O 11.81 -11.56 C 16.03 -5.98 C 15.60 -4.66 C 14.22 -4.37 C 19.57 -13.86 C 19.57 -15.26 C 13.28 -5.41 C 18.32 -13.09 C 18.38 -15.96 C 13.71 -6.74 C 17.11 -13.86 C 15.89 -11.75 C 13.21 -9.11 C 12.37 -10.27 C 14.59 -9.56 C 14.59 -11.00 C 13.21 -11.45 35 1 -1 36 2 -1 22 3 -2 4 14 1 5 15 1 23 6 -1 24 7 -2 25 8 -1 26 9 -2 27 10 -2 28 11 -2 12 13 2 12 16 1 13 35 1 29 14 -1 37 15 -2 16 32 1 17 22 1 17 30 1 18 29 1 18 31 1 31 19 -1 32 19 -1 30 20 -1 33 20 -1 34 21 -1 21 37 1 22 23 1 23 24 1 24 27 1 25 26 1 25 28 1 26 29 1 27 30 1 28 31 1 32 36 1 33 34 1 33 35 1 34 37 1 35 36 1 36 37 1', '37 41 H 14.59 -8.47 H 14.59 -11.99 C:18 17.40 -6.24 O 17.17 -18.11 O 11.41 -13.09 O 16.54 -3.62 O 13.78 -3.03 O 20.82 -13.18 O 20.82 -15.96 O 11.91 -5.16 O 18.32 -11.75 C:142 17.11 -9.56 C:104 15.89 -8.82 C:63 18.38 -17.38 C:62 12.77 -12.79 O 17.11 -11.00 O 15.09 -7.00 O 17.11 -15.26 O 15.89 -13.18 O 12.77 -7.81 O 11.81 -11.56 C:70 16.03 -5.98 C:74 15.60 -4.66 C:72 14.22 -4.37 C:78 19.57 -13.86 C:72 19.57 -15.26 C:72 13.28 -5.41 C:75 18.32 -13.09 C:79 18.38 -15.96 C:100 13.71 -6.74 C:100 17.11 -13.86 C:95 15.89 -11.75 C:84 13.21 -9.11 C:59 12.37 -10.27 C:37 14.59 -9.56 C:43 14.59 -11.00 C:67 13.21 -11.45 35 1 -1 36 2 -1 22 3 -2 4 14 1 5 15 1 23 6 -1 24 7 -2 25 8 -1 26 9 -2 27 10 -2 28 11 -2 12 13 2 12 16 1 13 35 1 29 14 -1 37 15 -2 16 32 1 17 22 1 17 30 1 18 29 1 18 31 1 31 19 -1 32 19 -1 30 20 -1 33 20 -1 34 21 -1 21 37 1 22 23 1 23 24 1 24 27 1 25 26 1 25 28 1 26 29 1 27 30 1 28 31 1 32 36 1 33 34 1 33 35 1 34 37 1 35 36 1 36 37 1', 'C21H32O14', 508.232, 'M', 'ph67_286_15', 2858, '', '', '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
(10932, '6-Acetylantirrinoside', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:9]24[C@H:1](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)O[CH:3]=[CH:4][C@@:5]2(O)[C@H:6](O[C:6001]([CH3:6002])=O)[C@@H:7]3O[C@@:8]34[CH3:10]', '[H][C@]24[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C[C@@]2(O)[C@H](OC(C)=O)[C@@H]3O[C@@]34C', '[H][C@:53]24[C@H:95](O[C@@H:100]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)O[CH:143]=[CH:108][C@@:75]2(O)[C@H:79](O[C:172]([CH3:20])=O)[C@@H:64]3O[C@@:65]34[CH3:17]', '29 32 H 14.40 -10.84 C:6002 13.04 -4.29 C:10 12.60 -11.63 O 14.89 -5.89 O 16.95 -16.90 O 20.57 -12.01 O 20.57 -14.78 O 18.09 -10.61 O 14.40 -7.03 C:3 16.89 -8.42 C:4 15.68 -7.69 C:106 18.15 -16.19 O 16.89 -9.86 O 12.60 -6.66 O 16.89 -14.08 O 15.68 -12.01 O 11.64 -10.42 C:6001 13.52 -5.61 C:103 19.34 -12.69 C:104 19.34 -14.08 C:102 18.09 -12.01 C:105 18.15 -14.78 C:101 16.89 -12.69 C:1 15.68 -10.61 C:6 13.04 -7.98 C:7 12.19 -9.13 C:8 13.04 -10.31 C:9 14.40 -9.86 C:5 14.40 -8.42 28 1 -1 2 18 1 27 3 -2 4 18 2 5 12 1 19 6 -1 20 7 -2 21 8 -2 29 9 -1 10 11 2 10 13 1 11 29 1 22 12 -1 13 24 1 14 18 1 25 14 -1 15 22 1 15 23 1 23 16 -1 24 16 -1 26 17 -1 17 27 1 19 20 1 19 21 1 20 22 1 21 23 1 24 28 1 25 26 1 25 29 1 26 27 1 27 28 1 28 29 1', '29 32 H 14.40 -10.84 C 13.04 -4.29 C 12.60 -11.63 O 14.89 -5.89 O 16.95 -16.90 O 20.57 -12.01 O 20.57 -14.78 O 18.09 -10.61 O 14.40 -7.03 C 16.89 -8.42 C 15.68 -7.69 C 18.15 -16.19 O 16.89 -9.86 O 12.60 -6.66 O 16.89 -14.08 O 15.68 -12.01 O 11.64 -10.42 C 13.52 -5.61 C 19.34 -12.69 C 19.34 -14.08 C 18.09 -12.01 C 18.15 -14.78 C 16.89 -12.69 C 15.68 -10.61 C 13.04 -7.98 C 12.19 -9.13 C 13.04 -10.31 C 14.40 -9.86 C 14.40 -8.42 28 1 -1 2 18 1 27 3 -2 4 18 2 5 12 1 19 6 -1 20 7 -2 21 8 -2 29 9 -1 10 11 2 10 13 1 11 29 1 22 12 -1 13 24 1 14 18 1 25 14 -1 15 22 1 15 23 1 23 16 -1 24 16 -1 26 17 -1 17 27 1 19 20 1 19 21 1 20 22 1 21 23 1 24 28 1 25 26 1 25 29 1 26 27 1 27 28 1 28 29 1', '29 32 H 14.40 -10.84 C:20 13.04 -4.29 C:17 12.60 -11.63 O 14.89 -5.89 O 16.95 -16.90 O 20.57 -12.01 O 20.57 -14.78 O 18.09 -10.61 O 14.40 -7.03 C:143 16.89 -8.42 C:108 15.68 -7.69 C:63 18.15 -16.19 O 16.89 -9.86 O 12.60 -6.66 O 16.89 -14.08 O 15.68 -12.01 O 11.64 -10.42 C:172 13.52 -5.61 C:78 19.34 -12.69 C:72 19.34 -14.08 C:75 18.09 -12.01 C:79 18.15 -14.78 C:100 16.89 -12.69 C:95 15.68 -10.61 C:79 13.04 -7.98 C:64 12.19 -9.13 C:65 13.04 -10.31 C:53 14.40 -9.86 C:75 14.40 -8.42 28 1 -1 2 18 1 27 3 -2 4 18 2 5 12 1 19 6 -1 20 7 -2 21 8 -2 29 9 -1 10 11 2 10 13 1 11 29 1 22 12 -1 13 24 1 14 18 1 25 14 -1 15 22 1 15 23 1 23 16 -1 24 16 -1 26 17 -1 17 27 1 19 20 1 19 21 1 20 22 1 21 23 1 24 28 1 25 26 1 25 29 1 26 27 1 27 28 1 28 29 1', 'C17H24O11', 404.183, 'M', 'ph67_429_1', 2859, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(10943, 'Myricetin 3-O-rutinoside-3''-O-a-L-rhamnoside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:306][C@@H:305]6O[C@@H:301](O[CH2:206][C@H:205]5O[C@@H:201](O[c:3]4[c:2]([c:101]2[cH:106][c:105](O)[c:104](O)[c:103](O[C@@H:401]1O[C@@H:405]([CH3:406])[C@H:404](O)[C@@H:403](O)[C@H:402]1O)[cH:102]2)o[c:9]3[cH:8][c:7](O)[cH:6][c:5](O)[c:10]3[c:4]4=O)[C@H:202](O)[C@@H:203](O)[C@@H:204]5O)[C@H:302](O)[C@H:303](O)[C@H:304]6O', 'C[C@@H]6O[C@@H](OC[C@H]5O[C@@H](Oc4c(c2cc(O)c(O)c(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c2)oc3cc(O)cc(O)c3c4=O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H](O)[C@H]6O', '[CH3:18][C@@H:69]6O[C@@H:98](O[CH2:68][C@H:77]5O[C@@H:105](O[c:134]4[c:157]([c:122]2[cH:109][c:149](O)[c:139](O)[c:148](O[C@@H:99]1O[C@@H:71]([CH3:18])[C@H:71](O)[C@@H:71](O)[C@H:70]1O)[cH:106]2)o[c:158]3[cH:94][c:164](O)[cH:99][c:161](O)[c:106]3[c:178]4=O)[C@H:75](O)[C@@H:77](O)[C@@H:70]5O)[C@H:69](O)[C@H:70](O)[C@H:70]6O', '54 59 C:306 8.29 -14.48 C:406 21.57 -2.53 O 13.11 -10.22 O 8.29 -6.00 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9.50 -6.72 C:149 16.73 -3.89 C:122 15.53 -6.00 C:161 10.76 -8.80 C:148 17.95 -6.00 C:139 17.95 -4.59 C:134 14.30 -8.11 C:157 14.30 -6.72 C:178 13.11 -8.80 C:158 11.93 -6.72 C:106 11.93 -8.11 C:69 9.50 -15.18 C:71 21.56 -3.93 C:77 14.30 -12.32 C:70 9.50 -16.59 C:71 22.77 -4.63 C:70 15.53 -13.02 C:70 10.76 -17.27 C:71 22.77 -6.03 C:77 16.73 -12.32 C:69 11.93 -16.55 C:70 21.57 -6.73 C:75 16.73 -10.93 C:98 11.93 -15.14 C:99 20.34 -6.02 C:105 15.53 -10.22 40 1 -2 41 2 -1 3 37 2 4 29 1 5 30 1 6 32 1 7 34 1 43 8 -1 44 9 -2 45 10 -2 46 11 -2 47 12 -1 48 13 -1 49 14 -2 50 15 -1 51 16 -2 17 29 2 17 32 1 18 30 2 18 31 1 19 31 2 19 33 1 20 29 1 20 38 2 21 22 1 42 21 -1 52 22 -1 23 33 1 53 23 -2 24 35 1 54 24 -1 25 40 1 25 52 1 26 41 1 26 53 1 27 42 1 27 54 1 28 36 1 28 38 1 30 34 1 31 36 1 32 39 2 33 34 2 35 36 2 35 37 1 37 39 1 38 39 1 40 43 1 41 44 1 42 45 1 43 46 1 44 47 1 45 48 1 46 49 1 47 50 1 48 51 1 49 52 1 50 53 1 51 54 1', 'C33H40O21', 772.341, 'D', 'ph67_830_7', 2861, '', '', '1', 1, NULL, NULL),
(10944, 'Myricetin 3-O-b-glucosyl-(1''''''-->2'''')-glucoside-4''-O-b-glucoside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', 'O=[c:4]5[c:3](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O[C@@H:301]2O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]2O)[c:2]([c:101]4[cH:106][c:105](O)[c:104](O[C@@H:401]3O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]3O)[c:103](O)[cH:102]4)o[c:9]6[cH:8][c:7](O)[cH:6][c:5](O)[c:10]56', 'O=c5c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(c4cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c4)oc6cc(O)cc(O)c56', 'O=[c:177]5[c:134](O[C@@H:104]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:83]1O[C@@H:100]2O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:76]2O)[c:156]([c:122]4[cH:108][c:146](O)[c:139](O[C@@H:102]3O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:74]3O)[c:145](O)[cH:109]4)o[c:158]6[cH:95][c:165](O)[cH:100][c:163](O)[c:106]56', '56 61 O 13.72 -14.09 O 17.39 -2.13 O 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