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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(10723, 'Artochamin C', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:205][C:202]4([CH3:206])[CH:203]=[CH:204][c:8]2[c:7]([cH:6][c:5](O)[c:10]3[c:4](=O)[cH:3][c:2]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)o[c:9]23)O4', 'CC4(C)C=Cc2c(cc(O)c3c(=O)cc(c1ccc(O)c(O)c1)oc23)O4', '[CH3:28][C:78]4([CH3:28])[CH:128]=[CH:114][c:101]2[c:159]([cH:99][c:161](O)[c:105]3[c:182](=O)[cH:103][c:164]([c:121]1[cH:119][cH:116][c:150](O)[c:146](O)[cH:113]1)o[c:151]23)O4', '26 29 C:205 11.02 -7.13 C:206 10.02 -8.83 O 16.20 -14.07 O 22.25 -7.77 O 22.25 -10.59 O 13.79 -14.08 C:204 13.79 -8.48 C:203 12.54 -7.78 C:105 19.83 -7.78 C:106 18.62 -8.48 C:102 19.83 -10.59 C:6 12.54 -12.00 C:3 17.41 -12.00 O 11.36 -9.88 O 16.20 -9.89 C:104 21.04 -8.48 C:103 21.04 -9.89 C:5 13.77 -12.69 C:101 18.62 -9.89 C:7 12.54 -10.59 C:2 17.41 -10.59 C:8 13.79 -9.88 C:4 16.20 -12.69 C:9 14.98 -10.59 C:10 14.98 -12.00 C:202 11.36 -8.48 1 26 1 2 26 1 3 23 2 4 16 1 5 17 1 6 18 1 7 8 2 7 22 1 8 26 1 9 10 2 9 16 1 10 19 1 11 17 1 11 19 2 12 18 1 12 20 2 13 21 2 13 23 1 14 20 1 14 26 1 15 21 1 15 24 1 16 17 2 18 25 2 19 21 1 20 22 1 22 24 2 23 25 1 24 25 1', '26 29 C 11.02 -7.13 C 10.02 -8.83 O 16.20 -14.07 O 22.25 -7.77 O 22.25 -10.59 O 13.79 -14.08 C 13.79 -8.48 C 12.54 -7.78 C 19.83 -7.78 C 18.62 -8.48 C 19.83 -10.59 C 12.54 -12.00 C 17.41 -12.00 O 11.36 -9.88 O 16.20 -9.89 C 21.04 -8.48 C 21.04 -9.89 C 13.77 -12.69 C 18.62 -9.89 C 12.54 -10.59 C 17.41 -10.59 C 13.79 -9.88 C 16.20 -12.69 C 14.98 -10.59 C 14.98 -12.00 C 11.36 -8.48 1 26 1 2 26 1 3 23 2 4 16 1 5 17 1 6 18 1 7 8 2 7 22 1 8 26 1 9 10 2 9 16 1 10 19 1 11 17 1 11 19 2 12 18 1 12 20 2 13 21 2 13 23 1 14 20 1 14 26 1 15 21 1 15 24 1 16 17 2 18 25 2 19 21 1 20 22 1 22 24 2 23 25 1 24 25 1', '26 29 C:28 11.02 -7.13 C:28 10.02 -8.83 O 16.20 -14.07 O 22.25 -7.77 O 22.25 -10.59 O 13.79 -14.08 C:114 13.79 -8.48 C:128 12.54 -7.78 C:116 19.83 -7.78 C:119 18.62 -8.48 C:113 19.83 -10.59 C:99 12.54 -12.00 C:103 17.41 -12.00 O 11.36 -9.88 O 16.20 -9.89 C:150 21.04 -8.48 C:146 21.04 -9.89 C:161 13.77 -12.69 C:121 18.62 -9.89 C:159 12.54 -10.59 C:164 17.41 -10.59 C:101 13.79 -9.88 C:182 16.20 -12.69 C:151 14.98 -10.59 C:105 14.98 -12.00 C:78 11.36 -8.48 1 26 1 2 26 1 3 23 2 4 16 1 5 17 1 6 18 1 7 8 2 7 22 1 8 26 1 9 10 2 9 16 1 10 19 1 11 17 1 11 19 2 12 18 1 12 20 2 13 21 2 13 23 1 14 20 1 14 26 1 15 21 1 15 24 1 16 17 2 18 25 2 19 21 1 20 22 1 22 24 2 23 25 1 24 25 1', 'C20H16O6', 352.21, 'D', 'np04_757_3', 2801, '', '', '1', 1, NULL, NULL),
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(10730, 'Oboflavanone A', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:308][CH2:307]O[C:306](=O)[CH2:305][CH2:304][CH2:303][C@@H:302]6[CH2:301][C@H:204]5[CH2:203][C@:202]([CH:401]=[CH:402][c:403]1[cH:408][cH:407][cH:406][cH:405][cH:404]1)(O[c:7]4[cH:8][c:9]3O[C@H:2]([c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[CH2:3][C:4](=O)[c:10]3[c:5](O)[c:6]45)O6', 'CCOC(=O)CCC[C@@H]6C[C@H]5C[C@](C=Cc1ccccc1)(Oc4cc3O[C@H](c2ccccc2)CC(=O)c3c(O)c45)O6', '[CH3:14][CH2:60]O[C:174](=O)[CH2:34][CH2:21][CH2:35][C@@H:70]6[CH2:35][C@H:23]5[CH2:34][C@:99]([CH:129]=[CH:131][c:136]1[cH:127][cH:129][cH:128][cH:129][cH:127]1)(O[c:161]4[cH:95][c:160]3O[C@H:79]([c:139]2[cH:126][cH:129][cH:129][cH:129][cH:126]2)[CH2:44][C:196](=O)[c:103]3[c:164](O)[c:107]45)O6', '41 46 C:308 5.80 -13.02 O 9.43 -10.92 O 21.55 -13.72 O 19.14 -13.72 C:402 13.07 -10.22 C:401 14.28 -9.52 C:406 9.43 -8.12 C:104 26.40 -8.12 C:407 10.64 -7.42 C:405 9.43 -9.52 C:103 26.40 -9.52 C:105 25.19 -7.42 C:408 11.86 -8.12 C:404 10.64 -10.22 C:102 25.19 -10.22 C:106 23.98 -8.12 C:8 19.14 -9.52 C:307 7.02 -12.32 C:304 11.86 -12.33 C:305 10.64 -13.02 C:303 13.07 -13.02 C:3 22.76 -11.63 C:301 15.51 -13.02 C:203 15.51 -11.63 O 8.23 -13.02 O 21.55 -9.52 O 16.72 -9.52 O 14.28 -10.92 C:306 9.43 -12.32 C:4 21.55 -12.33 C:403 11.86 -9.52 C:5 19.14 -12.32 C:101 23.98 -9.52 C:9 20.34 -10.22 C:7 17.91 -10.22 C:10 20.34 -11.63 C:6 17.91 -11.63 C:302 14.28 -12.34 C:204 16.72 -12.32 C:2 22.76 -10.22 C:202 15.51 -10.22 1 18 1 2 29 2 3 30 2 4 32 1 5 6 2 5 31 1 41 6 -2 7 9 2 7 10 1 8 11 2 8 12 1 9 13 1 10 14 2 11 15 1 12 16 2 13 31 2 14 31 1 15 33 2 16 33 1 17 34 2 17 35 1 18 25 1 19 20 1 19 21 1 20 29 1 38 21 -1 22 30 1 22 40 1 23 38 1 39 23 -1 24 39 1 24 41 1 25 29 1 26 34 1 26 40 1 27 35 1 27 41 1 28 38 1 41 28 -1 30 36 1 32 36 2 32 37 1 40 33 -2 34 36 1 35 37 2 37 39 1', '41 46 C 5.80 -13.02 O 9.43 -10.92 O 21.55 -13.72 O 19.14 -13.72 C 13.07 -10.22 C 14.28 -9.52 C 9.43 -8.12 C 26.40 -8.12 C 10.64 -7.42 C 9.43 -9.52 C 26.40 -9.52 C 25.19 -7.42 C 11.86 -8.12 C 10.64 -10.22 C 25.19 -10.22 C 23.98 -8.12 C 19.14 -9.52 C 7.02 -12.32 C 11.86 -12.33 C 10.64 -13.02 C 13.07 -13.02 C 22.76 -11.63 C 15.51 -13.02 C 15.51 -11.63 O 8.23 -13.02 O 21.55 -9.52 O 16.72 -9.52 O 14.28 -10.92 C 9.43 -12.32 C 21.55 -12.33 C 11.86 -9.52 C 19.14 -12.32 C 23.98 -9.52 C 20.34 -10.22 C 17.91 -10.22 C 20.34 -11.63 C 17.91 -11.63 C 14.28 -12.34 C 16.72 -12.32 C 22.76 -10.22 C 15.51 -10.22 1 18 1 2 29 2 3 30 2 4 32 1 5 6 2 5 31 1 41 6 -2 7 9 2 7 10 1 8 11 2 8 12 1 9 13 1 10 14 2 11 15 1 12 16 2 13 31 2 14 31 1 15 33 2 16 33 1 17 34 2 17 35 1 18 25 1 19 20 1 19 21 1 20 29 1 38 21 -1 22 30 1 22 40 1 23 38 1 39 23 -1 24 39 1 24 41 1 25 29 1 26 34 1 26 40 1 27 35 1 27 41 1 28 38 1 41 28 -1 30 36 1 32 36 2 32 37 1 40 33 -2 34 36 1 35 37 2 37 39 1', '41 46 C:14 5.80 -13.02 O 9.43 -10.92 O 21.55 -13.72 O 19.14 -13.72 C:131 13.07 -10.22 C:129 14.28 -9.52 C:128 9.43 -8.12 C:129 26.40 -8.12 C:129 10.64 -7.42 C:129 9.43 -9.52 C:129 26.40 -9.52 C:129 25.19 -7.42 C:127 11.86 -8.12 C:127 10.64 -10.22 C:126 25.19 -10.22 C:126 23.98 -8.12 C:95 19.14 -9.52 C:60 7.02 -12.32 C:21 11.86 -12.33 C:34 10.64 -13.02 C:35 13.07 -13.02 C:44 22.76 -11.63 C:35 15.51 -13.02 C:34 15.51 -11.63 O 8.23 -13.02 O 21.55 -9.52 O 16.72 -9.52 O 14.28 -10.92 C:174 9.43 -12.32 C:196 21.55 -12.33 C:136 11.86 -9.52 C:164 19.14 -12.32 C:139 23.98 -9.52 C:160 20.34 -10.22 C:161 17.91 -10.22 C:103 20.34 -11.63 C:107 17.91 -11.63 C:70 14.28 -12.34 C:23 16.72 -12.32 C:79 22.76 -10.22 C:99 15.51 -10.22 1 18 1 2 29 2 3 30 2 4 32 1 5 6 2 5 31 1 41 6 -2 7 9 2 7 10 1 8 11 2 8 12 1 9 13 1 10 14 2 11 15 1 12 16 2 13 31 2 14 31 1 15 33 2 16 33 1 17 34 2 17 35 1 18 25 1 19 20 1 19 21 1 20 29 1 38 21 -1 22 30 1 22 40 1 23 38 1 39 23 -1 24 39 1 24 41 1 25 29 1 26 34 1 26 40 1 27 35 1 27 41 1 28 38 1 41 28 -1 30 36 1 32 36 2 32 37 1 40 33 -2 34 36 1 35 37 2 37 39 1', 'C34H34O7', 554.36, 'C', 'np04_858_4', 2802, '', '', '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
(10731, 'Oboflavanone B', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:308][CH2:307]O[C:306](=O)[CH2:305][CH2:304][CH2:303][C@@H:302]6[CH2:301][C@H:204]5[CH2:203][C@:202]([CH:401]=[CH:402][c:403]1[cH:404][cH:405][cH:406][cH:407][cH:408]1)(O[c:7]4[cH:8][c:9]3O[C@@H:2]([c:101]2[cH:106][cH:105][cH:104][cH:103][cH:102]2)[CH2:3][C:4](=O)[c:10]3[c:5](O)[c:6]45)O6', 'CCOC(=O)CCC[C@@H]6C[C@H]5C[C@](C=Cc1ccccc1)(Oc4cc3O[C@@H](c2ccccc2)CC(=O)c3c(O)c45)O6', '[CH3:14][CH2:60]O[C:174](=O)[CH2:34][CH2:21][CH2:35][C@@H:70]6[CH2:35][C@H:23]5[CH2:34][C@:99]([CH:129]=[CH:131][c:136]1[cH:127][cH:129][cH:128][cH:129][cH:127]1)(O[c:161]4[cH:95][c:160]3O[C@@H:79]([c:139]2[cH:126][cH:129][cH:129][cH:129][cH:126]2)[CH2:43][C:196](=O)[c:103]3[c:164](O)[c:107]45)O6', '41 46 C:308 5.86 -13.02 O 9.48 -10.92 O 21.60 -13.72 O 19.19 -13.72 C:402 13.12 -10.22 C:401 14.33 -9.52 C:406 9.48 -8.12 C:104 26.45 -8.12 C:405 9.48 -9.52 C:407 10.69 -7.42 C:105 25.24 -7.42 C:103 26.45 -9.52 C:404 10.69 -10.22 C:408 11.91 -8.12 C:106 24.03 -8.12 C:102 25.24 -10.22 C:8 19.19 -9.52 C:307 7.08 -12.32 C:304 11.91 -12.32 C:305 10.69 -13.02 C:303 13.12 -13.02 C:3 22.81 -11.63 C:301 15.56 -13.02 C:203 15.56 -11.63 O 8.28 -13.02 O 21.60 -9.52 O 16.77 -9.52 O 14.33 -10.92 C:306 9.48 -12.32 C:4 21.60 -12.32 C:403 11.91 -9.52 C:5 19.19 -12.32 C:101 24.03 -9.52 C:9 20.39 -10.22 C:7 17.96 -10.22 C:10 20.39 -11.63 C:6 17.96 -11.63 C:302 14.33 -12.32 C:204 16.77 -12.32 C:2 22.81 -10.22 C:202 15.56 -10.22 1 18 1 2 29 2 3 30 2 4 32 1 5 6 2 5 31 1 41 6 -2 7 9 1 7 10 2 8 11 1 8 12 2 9 13 2 10 14 1 11 15 2 12 16 1 13 31 1 14 31 2 15 33 1 16 33 2 17 34 2 17 35 1 18 25 1 19 20 1 19 21 1 20 29 1 38 21 -1 22 30 1 22 40 1 23 38 1 39 23 -1 24 39 1 24 41 1 25 29 1 26 34 1 26 40 1 27 35 1 27 41 1 28 38 1 41 28 -1 30 36 1 32 36 2 32 37 1 40 33 -1 34 36 1 35 37 2 37 39 1', '41 46 C 5.86 -13.02 O 9.48 -10.92 O 21.60 -13.72 O 19.19 -13.72 C 13.12 -10.22 C 14.33 -9.52 C 9.48 -8.12 C 26.45 -8.12 C 9.48 -9.52 C 10.69 -7.42 C 25.24 -7.42 C 26.45 -9.52 C 10.69 -10.22 C 11.91 -8.12 C 24.03 -8.12 C 25.24 -10.22 C 19.19 -9.52 C 7.08 -12.32 C 11.91 -12.32 C 10.69 -13.02 C 13.12 -13.02 C 22.81 -11.63 C 15.56 -13.02 C 15.56 -11.63 O 8.28 -13.02 O 21.60 -9.52 O 16.77 -9.52 O 14.33 -10.92 C 9.48 -12.32 C 21.60 -12.32 C 11.91 -9.52 C 19.19 -12.32 C 24.03 -9.52 C 20.39 -10.22 C 17.96 -10.22 C 20.39 -11.63 C 17.96 -11.63 C 14.33 -12.32 C 16.77 -12.32 C 22.81 -10.22 C 15.56 -10.22 1 18 1 2 29 2 3 30 2 4 32 1 5 6 2 5 31 1 41 6 -2 7 9 1 7 10 2 8 11 1 8 12 2 9 13 2 10 14 1 11 15 2 12 16 1 13 31 1 14 31 2 15 33 1 16 33 2 17 34 2 17 35 1 18 25 1 19 20 1 19 21 1 20 29 1 38 21 -1 22 30 1 22 40 1 23 38 1 39 23 -1 24 39 1 24 41 1 25 29 1 26 34 1 26 40 1 27 35 1 27 41 1 28 38 1 41 28 -1 30 36 1 32 36 2 32 37 1 40 33 -1 34 36 1 35 37 2 37 39 1', '41 46 C:14 5.86 -13.02 O 9.48 -10.92 O 21.60 -13.72 O 19.19 -13.72 C:131 13.12 -10.22 C:129 14.33 -9.52 C:128 9.48 -8.12 C:129 26.45 -8.12 C:129 9.48 -9.52 C:129 10.69 -7.42 C:129 25.24 -7.42 C:129 26.45 -9.52 C:127 10.69 -10.22 C:127 11.91 -8.12 C:126 24.03 -8.12 C:126 25.24 -10.22 C:95 19.19 -9.52 C:60 7.08 -12.32 C:21 11.91 -12.32 C:34 10.69 -13.02 C:35 13.12 -13.02 C:43 22.81 -11.63 C:35 15.56 -13.02 C:34 15.56 -11.63 O 8.28 -13.02 O 21.60 -9.52 O 16.77 -9.52 O 14.33 -10.92 C:174 9.48 -12.32 C:196 21.60 -12.32 C:136 11.91 -9.52 C:164 19.19 -12.32 C:139 24.03 -9.52 C:160 20.39 -10.22 C:161 17.96 -10.22 C:103 20.39 -11.63 C:107 17.96 -11.63 C:70 14.33 -12.32 C:23 16.77 -12.32 C:79 22.81 -10.22 C:99 15.56 -10.22 1 18 1 2 29 2 3 30 2 4 32 1 5 6 2 5 31 1 41 6 -2 7 9 1 7 10 2 8 11 1 8 12 2 9 13 2 10 14 1 11 15 2 12 16 1 13 31 1 14 31 2 15 33 1 16 33 2 17 34 2 17 35 1 18 25 1 19 20 1 19 21 1 20 29 1 38 21 -1 22 30 1 22 40 1 23 38 1 39 23 -1 24 39 1 24 41 1 25 29 1 26 34 1 26 40 1 27 35 1 27 41 1 28 38 1 41 28 -1 30 36 1 32 36 2 32 37 1 40 33 -1 34 36 1 35 37 2 37 39 1', 'C34H34O7', 554.36, 'C', 'np04_858_5', 2802, '', '', '1', 1, NULL, NULL),
(10732, '', '5,7,3′-Trihydroxy-4′,5′-(2′′′′,2′′′′-dimethylpyran)-8,2′-di(3-methyL-2-butenyl)-(2S)-flavanone', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:204][C:203]([CH3:205])=[CH:202][CH2:201][c:8]3[c:7](O)[cH:6][c:5](O)[c:10]4[C:4](=O)[CH2:3][C@@H:2]([c:101]2[cH:106][c:105]1[CH:403]=[CH:402][C:401]([CH3:405])([CH3:404])O[c:104]1[c:103](O)[c:102]2[CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])O[c:9]34', 'CC(C)=CCc3c(O)cc(O)c4C(=O)C[C@@H](c2cc1C=CC(C)(C)Oc1c(O)c2CC=C(C)C)Oc34', '[CH3:26][C:135]([CH3:18])=[CH:122][CH2:25][c:106]3[c:164](O)[cH:97][c:162](O)[c:103]4[C:197](=O)[CH2:43][C@@H:76]([c:129]2[cH:115][c:119]1[CH:122]=[CH:130][C:78]([CH3:28])([CH3:28])O[c:139]1[c:142](O)[c:126]2[CH2:22][CH:122]=[C:132]([CH3:18])[CH3:26])O[c:160]34', '36 39 C:204 10.03 -6.33 C:205 12.47 -6.33 C:305 18.50 -15.47 C:304 20.89 -15.47 C:405 22.24 -7.42 C:404 21.27 -5.70 O 14.88 -14.77 O 10.03 -10.56 O 12.47 -14.77 O 20.89 -11.27 C:403 18.50 -7.05 C:402 19.70 -6.33 C:202 11.23 -8.46 C:302 19.70 -13.36 C:6 11.23 -12.67 C:106 17.32 -9.17 C:201 12.47 -9.17 C:301 18.50 -12.67 C:3 16.10 -12.67 O 14.88 -10.56 O 20.89 -8.46 C:203 11.23 -7.05 C:303 19.70 -14.77 C:4 14.88 -13.36 C:7 11.23 -11.27 C:5 12.47 -13.36 C:105 18.50 -8.46 C:103 19.70 -10.56 C:8 12.47 -10.56 C:102 18.50 -11.27 C:101 17.32 -10.56 C:104 19.70 -9.17 C:9 13.66 -11.27 C:10 13.66 -12.67 C:2 16.10 -11.27 C:401 20.89 -7.05 1 22 1 2 22 1 3 23 1 4 23 1 5 36 1 6 36 1 7 24 2 8 25 1 9 26 1 10 28 1 11 12 2 11 27 1 12 36 1 13 17 1 13 22 2 14 18 1 14 23 2 15 25 2 15 26 1 16 27 2 16 31 1 17 29 1 18 30 1 19 24 1 19 35 1 20 33 1 20 35 1 21 32 1 21 36 1 24 34 1 25 29 1 26 34 2 27 32 1 28 30 1 28 32 2 29 33 2 30 31 2 35 31 -2 33 34 1', '36 39 C 10.03 -6.33 C 12.47 -6.33 C 18.50 -15.47 C 20.89 -15.47 C 22.24 -7.42 C 21.27 -5.70 O 14.88 -14.77 O 10.03 -10.56 O 12.47 -14.77 O 20.89 -11.27 C 18.50 -7.05 C 19.70 -6.33 C 11.23 -8.46 C 19.70 -13.36 C 11.23 -12.67 C 17.32 -9.17 C 12.47 -9.17 C 18.50 -12.67 C 16.10 -12.67 O 14.88 -10.56 O 20.89 -8.46 C 11.23 -7.05 C 19.70 -14.77 C 14.88 -13.36 C 11.23 -11.27 C 12.47 -13.36 C 18.50 -8.46 C 19.70 -10.56 C 12.47 -10.56 C 18.50 -11.27 C 17.32 -10.56 C 19.70 -9.17 C 13.66 -11.27 C 13.66 -12.67 C 16.10 -11.27 C 20.89 -7.05 1 22 1 2 22 1 3 23 1 4 23 1 5 36 1 6 36 1 7 24 2 8 25 1 9 26 1 10 28 1 11 12 2 11 27 1 12 36 1 13 17 1 13 22 2 14 18 1 14 23 2 15 25 2 15 26 1 16 27 2 16 31 1 17 29 1 18 30 1 19 24 1 19 35 1 20 33 1 20 35 1 21 32 1 21 36 1 24 34 1 25 29 1 26 34 2 27 32 1 28 30 1 28 32 2 29 33 2 30 31 2 35 31 -2 33 34 1', '36 39 C:26 10.03 -6.33 C:18 12.47 -6.33 C:18 18.50 -15.47 C:26 20.89 -15.47 C:28 22.24 -7.42 C:28 21.27 -5.70 O 14.88 -14.77 O 10.03 -10.56 O 12.47 -14.77 O 20.89 -11.27 C:122 18.50 -7.05 C:130 19.70 -6.33 C:122 11.23 -8.46 C:122 19.70 -13.36 C:97 11.23 -12.67 C:115 17.32 -9.17 C:25 12.47 -9.17 C:22 18.50 -12.67 C:43 16.10 -12.67 O 14.88 -10.56 O 20.89 -8.46 C:135 11.23 -7.05 C:132 19.70 -14.77 C:197 14.88 -13.36 C:164 11.23 -11.27 C:162 12.47 -13.36 C:119 18.50 -8.46 C:142 19.70 -10.56 C:106 12.47 -10.56 C:126 18.50 -11.27 C:129 17.32 -10.56 C:139 19.70 -9.17 C:160 13.66 -11.27 C:103 13.66 -12.67 C:76 16.10 -11.27 C:78 20.89 -7.05 1 22 1 2 22 1 3 23 1 4 23 1 5 36 1 6 36 1 7 24 2 8 25 1 9 26 1 10 28 1 11 12 2 11 27 1 12 36 1 13 17 1 13 22 2 14 18 1 14 23 2 15 25 2 15 26 1 16 27 2 16 31 1 17 29 1 18 30 1 19 24 1 19 35 1 20 33 1 20 35 1 21 32 1 21 36 1 24 34 1 25 29 1 26 34 2 27 32 1 28 30 1 28 32 2 29 33 2 30 31 2 35 31 -2 33 34 1', 'C30H34O6', 490.317, 'C', 'np04_968_1', 2803, '', '', '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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(10747, '5-Hydroxy-6-iodohexaacetyllinarin', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:104001]O[c:104]5[cH:103][cH:102][c:101]([c:2]4[cH:3][c:4](=O)[c:10]3[c:5](O)[c:6](I)[c:7](O[C@@H:201]2O[C@H:205]([CH2:206]O[C@@H:301]1O[C@@H:305]([CH3:306])[C@H:304](O[C:304001]([CH3:304002])=O)[C@@H:303](O[C:303001]([CH3:303002])=O)[C@H:302]1O[C:302001]([CH3:302002])=O)[C@@H:204](O[C:204001]([CH3:204002])=O)[C@H:203](O[C:203001]([CH3:203002])=O)[C@H:202]2O[C:202001]([CH3:202002])=O)[cH:8][c:9]3o4)[cH:106][cH:105]5', 'COc5ccc(c4cc(=O)c3c(O)c(I)c(O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc3o4)cc5', 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(10759, '1'''',2''''-Dihydroxanthohumol C', '(2E)-1-(3,4-dihydro-5-hydroxy-7-methoxy-2,2-dimethyL-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)-2-propen-1-one', 'Flavonoids', 'Chalconoids', '', '[CH3:102001]O[c:102]2[cH:103][c:104]1O[C:202]([CH3:206])([CH3:205])[CH2:203][CH2:204][c:105]1[c:106](O)[c:101]2[C:192](=O)[CH:91]=[CH:92][c:1]3[cH:6][cH:5][c:4](O)[cH:3][cH:2]3', 'COc2cc1OC(C)(C)CCc1c(O)c2C(=O)C=Cc3ccc(O)cc3', '[CH3:56]O[c:163]2[cH:93][c:162]1O[C:77]([CH3:27])([CH3:27])[CH2:33][CH2:17][c:104]1[c:161](O)[c:9999]2[C:194](=O)[CH:126]=[CH:144][c:128]3[cH:132][cH:116][c:162](O)[cH:116][cH:132]3', '26 28 C:102001 12.56 -14.42 C:206 10.98 -6.77 C:205 10.00 -8.48 O 16.21 -13.72 O 22.26 -7.42 O 16.21 -9.52 C:91 17.41 -11.62 C:92 17.41 -10.22 C:5 19.83 -7.42 C:3 21.05 -9.52 C:6 18.62 -8.12 C:2 19.83 -10.22 C:103 12.56 -11.62 C:204 13.77 -8.12 C:203 12.56 -7.42 O 13.77 -13.72 O 11.35 -9.52 C:192 16.21 -12.32 C:4 21.05 -8.12 C:1 18.62 -9.52 C:106 14.98 -10.22 C:102 13.77 -12.32 C:104 12.56 -10.22 C:105 13.77 -9.52 C:101 14.98 -11.62 C:202 11.35 -8.12 1 16 1 2 26 1 3 26 1 4 18 2 5 19 1 6 21 1 7 8 2 7 18 1 8 20 1 9 11 2 9 19 1 10 12 1 10 19 2 11 20 1 12 20 2 13 22 1 13 23 2 14 15 1 14 24 1 15 26 1 16 22 1 17 23 1 17 26 1 18 25 1 21 24 2 21 25 1 22 25 2 23 24 1', '26 28 C 12.56 -14.42 C 10.98 -6.77 C 10.00 -8.48 O 16.21 -13.72 O 22.26 -7.42 O 16.21 -9.52 C 17.41 -11.62 C 17.41 -10.22 C 19.83 -7.42 C 21.05 -9.52 C 18.62 -8.12 C 19.83 -10.22 C 12.56 -11.62 C 13.77 -8.12 C 12.56 -7.42 O 13.77 -13.72 O 11.35 -9.52 C 16.21 -12.32 C 21.05 -8.12 C 18.62 -9.52 C 14.98 -10.22 C 13.77 -12.32 C 12.56 -10.22 C 13.77 -9.52 C 14.98 -11.62 C 11.35 -8.12 1 16 1 2 26 1 3 26 1 4 18 2 5 19 1 6 21 1 7 8 2 7 18 1 8 20 1 9 11 2 9 19 1 10 12 1 10 19 2 11 20 1 12 20 2 13 22 1 13 23 2 14 15 1 14 24 1 15 26 1 16 22 1 17 23 1 17 26 1 18 25 1 21 24 2 21 25 1 22 25 2 23 24 1', '26 28 C:56 12.56 -14.42 C:27 10.98 -6.77 C:27 10.00 -8.48 O 16.21 -13.72 O 22.26 -7.42 O 16.21 -9.52 C:126 17.41 -11.62 C:144 17.41 -10.22 C:116 19.83 -7.42 C:116 21.05 -9.52 C:132 18.62 -8.12 C:132 19.83 -10.22 C:93 12.56 -11.62 C:17 13.77 -8.12 C:33 12.56 -7.42 O 13.77 -13.72 O 11.35 -9.52 C:194 16.21 -12.32 C:162 21.05 -8.12 C:128 18.62 -9.52 C:161 14.98 -10.22 C:163 13.77 -12.32 C:162 12.56 -10.22 C:104 13.77 -9.52 C 14.98 -11.62 C:77 11.35 -8.12 1 16 1 2 26 1 3 26 1 4 18 2 5 19 1 6 21 1 7 8 2 7 18 1 8 20 1 9 11 2 9 19 1 10 12 1 10 19 2 11 20 1 12 20 2 13 22 1 13 23 2 14 15 1 14 24 1 15 26 1 16 22 1 17 23 1 17 26 1 18 25 1 21 24 2 21 25 1 22 25 2 23 24 1', 'C21H22O5', 354.222, 'M', 'np04_2024_9b', 2812, '', '', '1', 1, NULL, NULL),
(10760, 'Desmethylxanthohumol B (DMX-B)', '(2E)-1-(3,4-Dihydro-3,5,7-trihydroxy-2,2-dimethyL-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)-2-propen-1-one', 'Flavonoids', 'Chalconoids', '', '[CH3:205][C:202]3([CH3:206])O[c:104]2[cH:103][c:102](O)[c:101]([C:192](=O)[CH:91]=[CH:92][c:1]1[cH:2][cH:3][c:4](O)[cH:5][cH:6]1)[c:106](O)[c:105]2[CH2:204][CH:203]3O', 'CC3(C)Oc2cc(O)c(C(=O)C=Cc1ccc(O)cc1)c(O)c2CC3O', '[CH3:22][C:80]3([CH3:26])O[c:164]2[cH:96][c:167](O)[c:106]([C:194](=O)[CH:126]=[CH:143][c:129]1[cH:131][cH:117][c:161](O)[cH:117][cH:131]1)[c:157](O)[c:101]2[CH2:27][CH:70]3O', '26 28 C:205 9.99 -9.21 C:206 10.97 -7.50 O 16.20 -14.45 O 22.25 -8.15 O 13.76 -14.45 O 16.20 -10.25 O 12.55 -6.75 C:91 17.40 -12.35 C:92 17.40 -10.95 C:3 21.04 -10.25 C:5 19.82 -8.15 C:2 19.82 -10.95 C:6 18.61 -8.85 C:103 12.55 -12.35 C:204 13.76 -8.85 O 11.34 -10.25 C:192 16.20 -13.05 C:4 21.04 -8.85 C:1 18.61 -10.25 C:102 13.76 -13.05 C:106 14.97 -10.95 C:104 12.55 -10.95 C:105 13.76 -10.25 C:101 14.97 -12.35 C:203 12.55 -8.15 C:202 11.34 -8.85 1 26 1 2 26 1 3 17 2 4 18 1 5 20 1 6 21 1 7 25 1 8 9 2 8 17 1 9 19 1 10 12 1 10 18 2 11 13 2 11 18 1 12 19 2 13 19 1 14 20 1 14 22 2 15 23 1 15 25 1 16 22 1 16 26 1 17 24 1 20 24 2 21 23 2 21 24 1 22 23 1 25 26 1', '26 28 C 9.99 -9.21 C 10.97 -7.50 O 16.20 -14.45 O 22.25 -8.15 O 13.76 -14.45 O 16.20 -10.25 O 12.55 -6.75 C 17.40 -12.35 C 17.40 -10.95 C 21.04 -10.25 C 19.82 -8.15 C 19.82 -10.95 C 18.61 -8.85 C 12.55 -12.35 C 13.76 -8.85 O 11.34 -10.25 C 16.20 -13.05 C 21.04 -8.85 C 18.61 -10.25 C 13.76 -13.05 C 14.97 -10.95 C 12.55 -10.95 C 13.76 -10.25 C 14.97 -12.35 C 12.55 -8.15 C 11.34 -8.85 1 26 1 2 26 1 3 17 2 4 18 1 5 20 1 6 21 1 7 25 1 8 9 2 8 17 1 9 19 1 10 12 1 10 18 2 11 13 2 11 18 1 12 19 2 13 19 1 14 20 1 14 22 2 15 23 1 15 25 1 16 22 1 16 26 1 17 24 1 20 24 2 21 23 2 21 24 1 22 23 1 25 26 1', '26 28 C:22 9.99 -9.21 C:26 10.97 -7.50 O 16.20 -14.45 O 22.25 -8.15 O 13.76 -14.45 O 16.20 -10.25 O 12.55 -6.75 C:126 17.40 -12.35 C:143 17.40 -10.95 C:117 21.04 -10.25 C:117 19.82 -8.15 C:131 19.82 -10.95 C:131 18.61 -8.85 C:96 12.55 -12.35 C:27 13.76 -8.85 O 11.34 -10.25 C:194 16.20 -13.05 C:161 21.04 -8.85 C:129 18.61 -10.25 C:167 13.76 -13.05 C:157 14.97 -10.95 C:164 12.55 -10.95 C:101 13.76 -10.25 C:106 14.97 -12.35 C:70 12.55 -8.15 C:80 11.34 -8.85 1 26 1 2 26 1 3 17 2 4 18 1 5 20 1 6 21 1 7 25 1 8 9 2 8 17 1 9 19 1 10 12 1 10 18 2 11 13 2 11 18 1 12 19 2 13 19 1 14 20 1 14 22 2 15 23 1 15 25 1 16 22 1 16 26 1 17 24 1 20 24 2 21 23 2 21 24 1 22 23 1 25 26 1', 'C20H20O6', 356.21, 'M', 'np04_2024_11', 2812, '', '', '1', 1, NULL, NULL),
(10761, 'Pentandrin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:6][c:5](O)[c:10]2[c:4](=O)[c:3]([c:101]1[cH:106][c:105](O)[c:104](O[CH3:104001])[c:103](O[CH3:103001])[cH:102]1)[cH:2]o[c:9]2[cH:8]3', 'COc3cc(O)c2c(=O)c(c1cc(O)c(OC)c(OC)c1)coc2c3', '[CH3:56]O[c:166]3[cH:98][c:163](O)[c:106]2[c:181](=O)[c:124]([c:127]1[cH:106][c:149](O)[c:136](O[CH3:61])[c:152](O[CH3:56])[cH:109]1)[cH:153]o[c:158]2[cH:93]3', '25 27 C:7001 10.09 -6.71 C:103001 22.21 -10.91 C:104001 21.01 -14.40 O 14.94 -12.30 O 18.57 -14.41 O 12.48 -12.30 C:2 16.16 -8.81 C:6 11.30 -10.21 C:106 17.37 -12.30 C:102 18.57 -10.21 C:8 12.48 -8.11 O 10.09 -8.11 O 21.01 -10.21 O 21.01 -12.99 O 14.94 -8.11 C:7 11.30 -8.81 C:105 18.57 -13.00 C:5 12.48 -10.91 C:101 17.37 -10.91 C:103 19.79 -10.91 C:3 16.16 -10.21 C:104 19.79 -12.30 C:4 14.94 -10.91 C:9 13.73 -8.81 C:10 13.73 -10.21 1 12 1 2 13 1 3 14 1 4 23 2 5 17 1 6 18 1 7 15 1 7 21 2 8 16 2 8 18 1 9 17 1 9 19 2 10 19 1 10 20 2 11 16 1 11 24 2 12 16 1 13 20 1 14 22 1 15 24 1 17 22 2 18 25 2 19 21 1 20 22 1 21 23 1 23 25 1 24 25 1', '25 27 C 10.09 -6.71 C 22.21 -10.91 C 21.01 -14.40 O 14.94 -12.30 O 18.57 -14.41 O 12.48 -12.30 C 16.16 -8.81 C 11.30 -10.21 C 17.37 -12.30 C 18.57 -10.21 C 12.48 -8.11 O 10.09 -8.11 O 21.01 -10.21 O 21.01 -12.99 O 14.94 -8.11 C 11.30 -8.81 C 18.57 -13.00 C 12.48 -10.91 C 17.37 -10.91 C 19.79 -10.91 C 16.16 -10.21 C 19.79 -12.30 C 14.94 -10.91 C 13.73 -8.81 C 13.73 -10.21 1 12 1 2 13 1 3 14 1 4 23 2 5 17 1 6 18 1 7 15 1 7 21 2 8 16 2 8 18 1 9 17 1 9 19 2 10 19 1 10 20 2 11 16 1 11 24 2 12 16 1 13 20 1 14 22 1 15 24 1 17 22 2 18 25 2 19 21 1 20 22 1 21 23 1 23 25 1 24 25 1', '25 27 C:56 10.09 -6.71 C:56 22.21 -10.91 C:61 21.01 -14.40 O 14.94 -12.30 O 18.57 -14.41 O 12.48 -12.30 C:153 16.16 -8.81 C:98 11.30 -10.21 C:106 17.37 -12.30 C:109 18.57 -10.21 C:93 12.48 -8.11 O 10.09 -8.11 O 21.01 -10.21 O 21.01 -12.99 O 14.94 -8.11 C:166 11.30 -8.81 C:149 18.57 -13.00 C:163 12.48 -10.91 C:127 17.37 -10.91 C:152 19.79 -10.91 C:124 16.16 -10.21 C:136 19.79 -12.30 C:181 14.94 -10.91 C:158 13.73 -8.81 C:106 13.73 -10.21 1 12 1 2 13 1 3 14 1 4 23 2 5 17 1 6 18 1 7 15 1 7 21 2 8 16 2 8 18 1 9 17 1 9 19 2 10 19 1 10 20 2 11 16 1 11 24 2 12 16 1 13 20 1 14 22 1 15 24 1 17 22 2 18 25 2 19 21 1 20 22 1 21 23 1 23 25 1 24 25 1', 'C18H16O7', 344.188, 'C', 'ph54_107_1', 2813, '', '', '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
(10762, 'Pentandrin glucoside', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]4[cH:6][c:5](O)[c:10]3[c:4](=O)[c:3]([c:101]2[cH:102][c:103](O[CH3:103001])[c:104](O[CH3:104001])[c:105](O[C@H:201]1O[C@@H:205]([CH2:206]O)[C@H:204](O)[C@@H:203](O)[C@@H:202]1O)[cH:106]2)[cH:2]o[c:9]3[cH:8]4', 'COc4cc(O)c3c(=O)c(c2cc(OC)c(OC)c(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c2)coc3c4', '[CH3:56]O[c:165]4[cH:98][c:162](O)[c:105]3[c:180](=O)[c:122]([c:126]2[cH:110][c:153](O[CH3:56])[c:139](O[CH3:60])[c:151](O[C@H:101]1O[C@@H:70]([CH2:61]O)[C@H:73](O)[C@@H:77](O)[C@@H:77]1O)[cH:108]2)[cH:155]o[c:157]3[cH:92]4', '36 39 C:7001 10.09 -4.64 C:103001 22.21 -8.83 C:104001 21.02 -12.33 O 14.94 -10.23 O 13.73 -10.94 O 12.48 -10.23 O 13.73 -15.14 O 16.16 -16.54 O 18.58 -15.14 C:2 16.16 -6.74 C:6 11.30 -8.13 C:102 18.58 -8.13 C:106 17.37 -10.23 C:8 12.48 -6.04 C:206 13.73 -12.34 O 10.09 -6.04 O 21.02 -8.13 O 21.02 -10.92 O 18.58 -12.34 O 16.16 -12.35 O 14.94 -6.04 C:7 11.30 -6.74 C:101 17.37 -8.83 C:5 12.48 -8.83 C:103 19.80 -8.83 C:105 18.58 -10.93 C:3 16.16 -8.13 C:104 19.80 -10.23 C:4 14.94 -8.83 C:9 13.73 -6.74 C:10 13.72 -8.13 C:205 14.94 -13.03 C:204 14.94 -14.44 C:203 16.16 -15.14 C:202 17.37 -14.44 C:201 17.37 -13.03 1 16 1 2 17 1 3 18 1 4 29 2 5 15 1 6 24 1 33 7 -1 34 8 -2 35 9 -1 10 21 1 10 27 2 11 22 2 11 24 1 12 23 1 12 25 2 13 23 2 13 26 1 14 22 1 14 30 2 32 15 -2 16 22 1 17 25 1 18 28 1 19 26 1 36 19 -2 20 32 1 20 36 1 21 30 1 23 27 1 24 31 2 25 28 1 26 28 2 27 29 1 29 31 1 30 31 1 32 33 1 33 34 1 34 35 1 35 36 1', '36 39 C 10.09 -4.64 C 22.21 -8.83 C 21.02 -12.33 O 14.94 -10.23 O 13.73 -10.94 O 12.48 -10.23 O 13.73 -15.14 O 16.16 -16.54 O 18.58 -15.14 C 16.16 -6.74 C 11.30 -8.13 C 18.58 -8.13 C 17.37 -10.23 C 12.48 -6.04 C 13.73 -12.34 O 10.09 -6.04 O 21.02 -8.13 O 21.02 -10.92 O 18.58 -12.34 O 16.16 -12.35 O 14.94 -6.04 C 11.30 -6.74 C 17.37 -8.83 C 12.48 -8.83 C 19.80 -8.83 C 18.58 -10.93 C 16.16 -8.13 C 19.80 -10.23 C 14.94 -8.83 C 13.73 -6.74 C 13.72 -8.13 C 14.94 -13.03 C 14.94 -14.44 C 16.16 -15.14 C 17.37 -14.44 C 17.37 -13.03 1 16 1 2 17 1 3 18 1 4 29 2 5 15 1 6 24 1 33 7 -1 34 8 -2 35 9 -1 10 21 1 10 27 2 11 22 2 11 24 1 12 23 1 12 25 2 13 23 2 13 26 1 14 22 1 14 30 2 32 15 -2 16 22 1 17 25 1 18 28 1 19 26 1 36 19 -2 20 32 1 20 36 1 21 30 1 23 27 1 24 31 2 25 28 1 26 28 2 27 29 1 29 31 1 30 31 1 32 33 1 33 34 1 34 35 1 35 36 1', '36 39 C:56 10.09 -4.64 C:56 22.21 -8.83 C:60 21.02 -12.33 O 14.94 -10.23 O 13.73 -10.94 O 12.48 -10.23 O 13.73 -15.14 O 16.16 -16.54 O 18.58 -15.14 C:155 16.16 -6.74 C:98 11.30 -8.13 C:110 18.58 -8.13 C:108 17.37 -10.23 C:92 12.48 -6.04 C:61 13.73 -12.34 O 10.09 -6.04 O 21.02 -8.13 O 21.02 -10.92 O 18.58 -12.34 O 16.16 -12.35 O 14.94 -6.04 C:165 11.30 -6.74 C:126 17.37 -8.83 C:162 12.48 -8.83 C:153 19.80 -8.83 C:151 18.58 -10.93 C:122 16.16 -8.13 C:139 19.80 -10.23 C:180 14.94 -8.83 C:157 13.73 -6.74 C:105 13.72 -8.13 C:70 14.94 -13.03 C:73 14.94 -14.44 C:77 16.16 -15.14 C:77 17.37 -14.44 C:101 17.37 -13.03 1 16 1 2 17 1 3 18 1 4 29 2 5 15 1 6 24 1 33 7 -1 34 8 -2 35 9 -1 10 21 1 10 27 2 11 22 2 11 24 1 12 23 1 12 25 2 13 23 2 13 26 1 14 22 1 14 30 2 32 15 -2 16 22 1 17 25 1 18 28 1 19 26 1 36 19 -2 20 32 1 20 36 1 21 30 1 23 27 1 24 31 2 25 28 1 26 28 2 27 29 1 29 31 1 30 31 1 32 33 1 33 34 1 34 35 1 35 36 1', 'C24H26O12', 506.25, 'D', 'ph54_107_2', 2813, '', '', '1', 1, NULL, NULL),
(10763, '', 'trans-p-Coumaric Acid 4-O-β-D-glucopyranoside', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', 'O=[C:9](O)[CH:8]=[CH:7][c:1]2[cH:6][cH:5][c:4](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[cH:3][cH:2]2', 'O=C(O)C=Cc2ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2', 'O=[C:171](O)[CH:116]=[CH:146][c:129]2[cH:131][cH:117][c:159](O[C@@H:100]1O[C@H:76]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:73]1O)[cH:117][cH:131]2', '23 24 O 21.62 -8.13 O 10.69 -7.43 O 22.83 -10.23 O 9.48 -12.33 O 9.48 -9.53 O 11.90 -13.73 C:8 20.41 -10.23 C:7 19.20 -9.53 C:6 16.75 -9.53 C:2 17.97 -11.63 C:5 15.54 -10.23 C:3 16.75 -12.33 C:106 11.90 -8.13 O 14.32 -12.33 O 13.11 -10.23 C:9 21.62 -9.53 C:1 17.97 -10.23 C:4 15.54 -11.63 C:103 10.69 -11.63 C:104 10.69 -10.23 C:102 11.90 -12.33 C:105 11.90 -9.53 C:101 13.11 -11.63 1 16 2 2 13 1 3 16 1 19 4 -1 20 5 -2 21 6 -2 7 8 2 7 16 1 8 17 1 9 11 1 9 17 2 10 12 2 10 17 1 11 18 2 12 18 1 22 13 -1 14 18 1 23 14 -1 15 22 1 15 23 1 19 20 1 19 21 1 20 22 1 21 23 1', '23 24 O 21.62 -8.13 O 10.69 -7.43 O 22.83 -10.23 O 9.48 -12.33 O 9.48 -9.53 O 11.90 -13.73 C 20.41 -10.23 C 19.20 -9.53 C 16.75 -9.53 C 17.97 -11.63 C 15.54 -10.23 C 16.75 -12.33 C 11.90 -8.13 O 14.32 -12.33 O 13.11 -10.23 C 21.62 -9.53 C 17.97 -10.23 C 15.54 -11.63 C 10.69 -11.63 C 10.69 -10.23 C 11.90 -12.33 C 11.90 -9.53 C 13.11 -11.63 1 16 2 2 13 1 3 16 1 19 4 -1 20 5 -2 21 6 -2 7 8 2 7 16 1 8 17 1 9 11 1 9 17 2 10 12 2 10 17 1 11 18 2 12 18 1 22 13 -1 14 18 1 23 14 -1 15 22 1 15 23 1 19 20 1 19 21 1 20 22 1 21 23 1', '23 24 O 21.62 -8.13 O 10.69 -7.43 O 22.83 -10.23 O 9.48 -12.33 O 9.48 -9.53 O 11.90 -13.73 C:116 20.41 -10.23 C:146 19.20 -9.53 C:131 16.75 -9.53 C:131 17.97 -11.63 C:117 15.54 -10.23 C:117 16.75 -12.33 C:61 11.90 -8.13 O 14.32 -12.33 O 13.11 -10.23 C:171 21.62 -9.53 C:129 17.97 -10.23 C:159 15.54 -11.63 C:77 10.69 -11.63 C:70 10.69 -10.23 C:73 11.90 -12.33 C:76 11.90 -9.53 C:100 13.11 -11.63 1 16 2 2 13 1 3 16 1 19 4 -1 20 5 -2 21 6 -2 7 8 2 7 16 1 8 17 1 9 11 1 9 17 2 10 12 2 10 17 1 11 18 2 12 18 1 22 13 -1 14 18 1 23 14 -1 15 22 1 15 23 1 19 20 1 19 21 1 20 22 1 21 23 1', 'C15H18O8', 326.156, 'M', 'ph54_539_1', 639, '', '', '1', 1, NULL, NULL),
(10764, '', 'cis-p-Coumaric Acid 4-O-β-D-glucopyranoside', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', 'O=[C:9](O)[CH:8]=[CH:7][c:1]2[cH:2][cH:3][c:4](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[cH:5][cH:6]2', 'O=C(O)C=Cc2ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2', 'O=[C:175](O)[CH:124]=[CH:137][c:132]2[cH:132][cH:118][c:159](O[C@@H:102]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)[cH:118][cH:132]2', '23 24 O 19.77 -12.34 O 11.26 -7.44 O 22.20 -12.34 O 10.06 -12.34 O 10.06 -9.54 O 12.47 -13.74 C:8 20.99 -10.25 C:7 19.77 -9.54 C:2 18.55 -11.64 C:6 17.33 -9.54 C:3 17.33 -12.34 C:5 16.11 -10.25 C:106 12.47 -8.14 O 14.89 -12.34 O 13.68 -10.25 C:9 20.99 -11.64 C:1 18.55 -10.25 C:4 16.11 -11.64 C:103 11.26 -11.64 C:104 11.26 -10.25 C:102 12.47 -12.34 C:105 12.47 -9.54 C:101 13.68 -11.64 1 16 2 2 13 1 3 16 1 19 4 -1 20 5 -2 21 6 -2 7 8 2 7 16 1 8 17 1 9 11 2 9 17 1 10 12 1 10 17 2 11 18 1 12 18 2 22 13 -1 14 18 1 23 14 -1 15 22 1 15 23 1 19 20 1 19 21 1 20 22 1 21 23 1', '23 24 O 19.77 -12.34 O 11.26 -7.44 O 22.20 -12.34 O 10.06 -12.34 O 10.06 -9.54 O 12.47 -13.74 C 20.99 -10.25 C 19.77 -9.54 C 18.55 -11.64 C 17.33 -9.54 C 17.33 -12.34 C 16.11 -10.25 C 12.47 -8.14 O 14.89 -12.34 O 13.68 -10.25 C 20.99 -11.64 C 18.55 -10.25 C 16.11 -11.64 C 11.26 -11.64 C 11.26 -10.25 C 12.47 -12.34 C 12.47 -9.54 C 13.68 -11.64 1 16 2 2 13 1 3 16 1 19 4 -1 20 5 -2 21 6 -2 7 8 2 7 16 1 8 17 1 9 11 2 9 17 1 10 12 1 10 17 2 11 18 1 12 18 2 22 13 -1 14 18 1 23 14 -1 15 22 1 15 23 1 19 20 1 19 21 1 20 22 1 21 23 1', '23 24 O 19.77 -12.34 O 11.26 -7.44 O 22.20 -12.34 O 10.06 -12.34 O 10.06 -9.54 O 12.47 -13.74 C:124 20.99 -10.25 C:137 19.77 -9.54 C:132 18.55 -11.64 C:132 17.33 -9.54 C:118 17.33 -12.34 C:118 16.11 -10.25 C:63 12.47 -8.14 O 14.89 -12.34 O 13.68 -10.25 C:175 20.99 -11.64 C:132 18.55 -10.25 C:159 16.11 -11.64 C:78 11.26 -11.64 C:72 11.26 -10.25 C:75 12.47 -12.34 C:78 12.47 -9.54 C:102 13.68 -11.64 1 16 2 2 13 1 3 16 1 19 4 -1 20 5 -2 21 6 -2 7 8 2 7 16 1 8 17 1 9 11 2 9 17 1 10 12 1 10 17 2 11 18 1 12 18 2 22 13 -1 14 18 1 23 14 -1 15 22 1 15 23 1 19 20 1 19 21 1 20 22 1 21 23 1', 'C15H18O8', 326.156, 'M+M', 'ph54_539_2', 639, '', '', '1', 1, NULL, NULL),
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(10776, 'Iriflophenone 2-O-β-glucopyranoside', '', 'Aromatics', 'Benzophenones', '', 'O=[C:107]([c:1]1[cH:6][cH:5][c:4](O)[cH:3][cH:2]1)[c:101]2[c:106](O)[cH:105][c:104](O)[cH:103][c:102]2O[C@@H:201]3O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]3O', 'O=C(c1ccc(O)cc1)c2c(O)cc(O)cc2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', 'O=[C:198]([c:124]1[cH:134][cH:116][c:164](O)[cH:116][cH:134]1)[c:100]2[c:160](O)[cH:98][c:162](O)[cH:96][c:159]2O[C@@H:102]3O[C@H:78]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:75]3O', '29 31 O 13.67 -11.29 O 17.35 -3.61 O 14.95 -17.58 O 19.78 -9.22 O 17.35 -13.40 O 12.48 -5.01 O 14.95 -3.61 O 12.48 -7.82 C:5 16.11 -15.50 C:3 13.67 -15.50 C:6 16.11 -14.10 C:2 13.67 -14.10 C:105 18.53 -11.29 C:103 17.35 -9.22 C:206 17.35 -5.01 O 14.95 -9.22 O 16.11 -7.12 C:107 14.95 -12.00 C:4 14.95 -16.18 C:104 18.53 -9.90 C:106 17.35 -12.00 C:1 14.95 -13.40 C:102 16.11 -9.90 C:101 16.11 -11.29 C:203 13.67 -5.71 C:204 14.95 -5.01 C:202 13.67 -7.12 C:205 16.11 -5.71 C:201 14.95 -7.82 1 18 2 2 15 1 3 19 1 4 20 1 5 21 1 25 6 -1 26 7 -2 27 8 -2 9 11 1 9 19 2 10 12 2 10 19 1 11 22 2 12 22 1 13 20 2 13 21 1 14 20 1 14 23 2 28 15 -1 16 23 1 29 16 -1 17 28 1 17 29 1 18 22 1 18 24 1 21 24 2 23 24 1 25 26 1 25 27 1 26 28 1 27 29 1', '29 31 O 13.67 -11.29 O 17.35 -3.61 O 14.95 -17.58 O 19.78 -9.22 O 17.35 -13.40 O 12.48 -5.01 O 14.95 -3.61 O 12.48 -7.82 C 16.11 -15.50 C 13.67 -15.50 C 16.11 -14.10 C 13.67 -14.10 C 18.53 -11.29 C 17.35 -9.22 C 17.35 -5.01 O 14.95 -9.22 O 16.11 -7.12 C 14.95 -12.00 C 14.95 -16.18 C 18.53 -9.90 C 17.35 -12.00 C 14.95 -13.40 C 16.11 -9.90 C 16.11 -11.29 C 13.67 -5.71 C 14.95 -5.01 C 13.67 -7.12 C 16.11 -5.71 C 14.95 -7.82 1 18 2 2 15 1 3 19 1 4 20 1 5 21 1 25 6 -1 26 7 -2 27 8 -2 9 11 1 9 19 2 10 12 2 10 19 1 11 22 2 12 22 1 13 20 2 13 21 1 14 20 1 14 23 2 28 15 -1 16 23 1 29 16 -1 17 28 1 17 29 1 18 22 1 18 24 1 21 24 2 23 24 1 25 26 1 25 27 1 26 28 1 27 29 1', '29 31 O 13.67 -11.29 O 17.35 -3.61 O 14.95 -17.58 O 19.78 -9.22 O 17.35 -13.40 O 12.48 -5.01 O 14.95 -3.61 O 12.48 -7.82 C:116 16.11 -15.50 C:116 13.67 -15.50 C:134 16.11 -14.10 C:134 13.67 -14.10 C:98 18.53 -11.29 C:96 17.35 -9.22 C:63 17.35 -5.01 O 14.95 -9.22 O 16.11 -7.12 C:198 14.95 -12.00 C:164 14.95 -16.18 C:162 18.53 -9.90 C:160 17.35 -12.00 C:124 14.95 -13.40 C:159 16.11 -9.90 C:100 16.11 -11.29 C:78 13.67 -5.71 C:71 14.95 -5.01 C:75 13.67 -7.12 C:78 16.11 -5.71 C:102 14.95 -7.82 1 18 2 2 15 1 3 19 1 4 20 1 5 21 1 25 6 -1 26 7 -2 27 8 -2 9 11 1 9 19 2 10 12 2 10 19 1 11 22 2 12 22 1 13 20 2 13 21 1 14 20 1 14 23 2 28 15 -1 16 23 1 29 16 -1 17 28 1 17 29 1 18 22 1 18 24 1 21 24 2 23 24 1 25 26 1 25 27 1 26 28 1 27 29 1', 'C19H20O10', 408.197, 'M', 'ph54_695_1', 2815, '', '', '1', 1, NULL, NULL),
(10777, '', 'Pentahydroxybenzophenone-4-C-glucoside', 'Aromatics', 'Benzophenones', '', 'O=[C:107]([c:1]1[cH:6][cH:5][c:4](O)[cH:3][cH:2]1)[c:101]3[c:106](O)[c:105](O)[c:104]([C@@H:201]2O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[c:103](O)[c:102]3O', 'O=C(c1ccc(O)cc1)c3c(O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c3O', 'O=[C:199]([c:133]1[cH:133][cH:115][c:161](O)[cH:115][cH:133]1)[c:107]3[c:163](O)[c:161](O)[c:105]([C@@H:76]2O[C@H:82]([CH2:62]O)[C@@H:71](O)[C@H:80](O)[C@H:74]2O)[c:161](O)[c:163]3O', '30 32 O 11.28 -10.23 O 21.00 -10.23 O 12.57 -16.54 O 14.95 -12.35 O 12.57 -8.17 O 17.39 -10.95 O 14.95 -6.77 O 18.59 -4.67 O 21.00 -6.02 O 16.16 -6.02 C:5 13.73 -14.45 C:3 11.28 -14.45 C:6 13.73 -13.05 C:2 11.28 -13.05 C:206 21.00 -8.85 O 18.59 -8.85 C:107 12.57 -10.95 C:4 12.57 -15.13 C:1 12.57 -12.35 C:106 14.95 -10.95 C:102 13.73 -8.85 C:105 16.16 -10.23 C:103 14.95 -8.17 C:101 13.73 -10.23 C:104 16.16 -8.85 C:203 18.59 -6.02 C:204 19.81 -6.77 C:202 17.39 -6.77 C:205 19.81 -8.17 C:201 17.39 -8.17 1 17 2 2 15 1 3 18 1 4 20 1 5 21 1 6 22 1 7 23 1 26 8 -1 27 9 -2 28 10 -2 11 13 1 11 18 2 12 14 2 12 18 1 13 19 2 14 19 1 29 15 -1 16 29 1 16 30 1 17 19 1 17 24 1 20 22 1 20 24 2 21 23 2 21 24 1 22 25 2 23 25 1 30 25 -1 26 27 1 26 28 1 27 29 1 28 30 1', '30 32 O 11.28 -10.23 O 21.00 -10.23 O 12.57 -16.54 O 14.95 -12.35 O 12.57 -8.17 O 17.39 -10.95 O 14.95 -6.77 O 18.59 -4.67 O 21.00 -6.02 O 16.16 -6.02 C 13.73 -14.45 C 11.28 -14.45 C 13.73 -13.05 C 11.28 -13.05 C 21.00 -8.85 O 18.59 -8.85 C 12.57 -10.95 C 12.57 -15.13 C 12.57 -12.35 C 14.95 -10.95 C 13.73 -8.85 C 16.16 -10.23 C 14.95 -8.17 C 13.73 -10.23 C 16.16 -8.85 C 18.59 -6.02 C 19.81 -6.77 C 17.39 -6.77 C 19.81 -8.17 C 17.39 -8.17 1 17 2 2 15 1 3 18 1 4 20 1 5 21 1 6 22 1 7 23 1 26 8 -1 27 9 -2 28 10 -2 11 13 1 11 18 2 12 14 2 12 18 1 13 19 2 14 19 1 29 15 -1 16 29 1 16 30 1 17 19 1 17 24 1 20 22 1 20 24 2 21 23 2 21 24 1 22 25 2 23 25 1 30 25 -1 26 27 1 26 28 1 27 29 1 28 30 1', '30 32 O 11.28 -10.23 O 21.00 -10.23 O 12.57 -16.54 O 14.95 -12.35 O 12.57 -8.17 O 17.39 -10.95 O 14.95 -6.77 O 18.59 -4.67 O 21.00 -6.02 O 16.16 -6.02 C:115 13.73 -14.45 C:115 11.28 -14.45 C:133 13.73 -13.05 C:133 11.28 -13.05 C:62 21.00 -8.85 O 18.59 -8.85 C:199 12.57 -10.95 C:161 12.57 -15.13 C:133 12.57 -12.35 C:163 14.95 -10.95 C:163 13.73 -8.85 C:161 16.16 -10.23 C:161 14.95 -8.17 C:107 13.73 -10.23 C:105 16.16 -8.85 C:80 18.59 -6.02 C:71 19.81 -6.77 C:74 17.39 -6.77 C:82 19.81 -8.17 C:76 17.39 -8.17 1 17 2 2 15 1 3 18 1 4 20 1 5 21 1 6 22 1 7 23 1 26 8 -1 27 9 -2 28 10 -2 11 13 1 11 18 2 12 14 2 12 18 1 13 19 2 14 19 1 29 15 -1 16 29 1 16 30 1 17 19 1 17 24 1 20 22 1 20 24 2 21 23 2 21 24 1 22 25 2 23 25 1 30 25 -1 26 27 1 26 28 1 27 29 1 28 30 1', 'C19H20O11', 424.197, 'M', 'ph54_883_1', 2816, '', '', '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
(10778, '', 'Trihydroxy-4-methoxybenzophenone-2-O-glucoside', 'Aromatics', 'Benzophenones', '', '[CH3:104001]O[c:104]3[cH:105][c:106](O)[c:101]([C:107](=O)[c:1]1[cH:2][cH:3][c:4](O)[cH:5][cH:6]1)[c:102](O[C@@H:201]2O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[cH:103]3', 'COc3cc(O)c(C(=O)c1ccc(O)cc1)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3', '[CH3:55]O[c:164]3[cH:96][c:158](O)[c:111]([C:196](=O)[c:131]1[cH:133][cH:115][c:163](O)[cH:115][cH:133]1)[c:158](O[C@@H:102]2O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:77](O)[C@H:74]2O)[cH:94]3', '30 32 C:104001 20.39 -9.94 O 13.09 -11.27 O 16.76 -3.61 O 14.38 -17.56 O 16.75 -13.39 O 11.90 -5.01 O 14.38 -3.61 O 11.90 -7.81 C:3 13.09 -15.48 C:5 15.54 -15.48 C:2 13.09 -14.08 C:6 15.54 -14.08 C:105 17.96 -11.27 C:103 16.78 -9.17 C:206 16.76 -5.01 O 19.19 -9.22 O 14.38 -9.21 O 15.54 -7.11 C:107 14.38 -11.99 C:4 14.38 -16.16 C:104 17.96 -9.89 C:106 16.75 -11.99 C:1 14.38 -13.39 C:102 15.54 -9.89 C:101 15.54 -11.27 C:203 13.09 -5.71 C:204 14.38 -5.01 C:202 13.09 -7.11 C:205 15.54 -5.71 C:201 14.38 -7.81 1 16 1 2 19 2 3 15 1 4 20 1 5 22 1 26 6 -1 27 7 -2 28 8 -2 9 11 2 9 20 1 10 12 1 10 20 2 11 23 1 12 23 2 13 21 2 13 22 1 14 21 1 14 24 2 29 15 -1 16 21 1 17 24 1 30 17 -1 18 29 1 18 30 1 19 23 1 19 25 1 22 25 2 24 25 1 26 27 1 26 28 1 27 29 1 28 30 1', '30 32 C 20.39 -9.94 O 13.09 -11.27 O 16.76 -3.61 O 14.38 -17.56 O 16.75 -13.39 O 11.90 -5.01 O 14.38 -3.61 O 11.90 -7.81 C 13.09 -15.48 C 15.54 -15.48 C 13.09 -14.08 C 15.54 -14.08 C 17.96 -11.27 C 16.78 -9.17 C 16.76 -5.01 O 19.19 -9.22 O 14.38 -9.21 O 15.54 -7.11 C 14.38 -11.99 C 14.38 -16.16 C 17.96 -9.89 C 16.75 -11.99 C 14.38 -13.39 C 15.54 -9.89 C 15.54 -11.27 C 13.09 -5.71 C 14.38 -5.01 C 13.09 -7.11 C 15.54 -5.71 C 14.38 -7.81 1 16 1 2 19 2 3 15 1 4 20 1 5 22 1 26 6 -1 27 7 -2 28 8 -2 9 11 2 9 20 1 10 12 1 10 20 2 11 23 1 12 23 2 13 21 2 13 22 1 14 21 1 14 24 2 29 15 -1 16 21 1 17 24 1 30 17 -1 18 29 1 18 30 1 19 23 1 19 25 1 22 25 2 24 25 1 26 27 1 26 28 1 27 29 1 28 30 1', '30 32 C:55 20.39 -9.94 O 13.09 -11.27 O 16.76 -3.61 O 14.38 -17.56 O 16.75 -13.39 O 11.90 -5.01 O 14.38 -3.61 O 11.90 -7.81 C:115 13.09 -15.48 C:115 15.54 -15.48 C:133 13.09 -14.08 C:133 15.54 -14.08 C:96 17.96 -11.27 C:94 16.78 -9.17 C:62 16.76 -5.01 O 19.19 -9.22 O 14.38 -9.21 O 15.54 -7.11 C:196 14.38 -11.99 C:163 14.38 -16.16 C:164 17.96 -9.89 C:158 16.75 -11.99 C:131 14.38 -13.39 C:158 15.54 -9.89 C:111 15.54 -11.27 C:77 13.09 -5.71 C:71 14.38 -5.01 C:74 13.09 -7.11 C:78 15.54 -5.71 C:102 14.38 -7.81 1 16 1 2 19 2 3 15 1 4 20 1 5 22 1 26 6 -1 27 7 -2 28 8 -2 9 11 2 9 20 1 10 12 1 10 20 2 11 23 1 12 23 2 13 21 2 13 22 1 14 21 1 14 24 2 29 15 -1 16 21 1 17 24 1 30 17 -1 18 29 1 18 30 1 19 23 1 19 25 1 22 25 2 24 25 1 26 27 1 26 28 1 27 29 1 28 30 1', 'C20H22O10', 422.208, 'M', 'ph54_883_2', 2816, '', '', '1', 1, NULL, NULL),
(10779, '(2R,3S)-(+)-3'',5-dihydroxy-4'',7-dimethoxydihydroflavonol', '', 'Flavonoids', 'Flavonoids', 'Flavanonols', '[CH3:7001]O[c:7]3[cH:6][c:5](O)[c:10]2[C:4](=O)[C@@H:3](O)[C@@H:2]([c:101]1[cH:106][cH:105][c:104](O[CH3:104001])[c:103](O)[cH:102]1)O[c:9]2[cH:8]3', 'COc3cc(O)c2C(=O)[C@@H](O)[C@@H](c1ccc(OC)c(O)c1)Oc2c3', '[CH3:57]O[c:170]3[cH:96][c:163](O)[c:104]2[C:192](=O)[C@@H:78](O)[C@@H:82]([c:129]1[cH:115][cH:113][c:149](O[CH3:57])[c:148](O)[cH:119]1)O[c:165]2[cH:95]3', '24 26 C:7001 10.04 -8.12 C:104001 22.17 -8.12 O 14.90 -13.72 O 20.96 -10.22 O 12.49 -13.72 O 17.33 -12.32 C:106 17.33 -8.12 C:105 18.54 -7.42 C:6 11.26 -11.62 C:102 18.54 -10.22 C:8 12.49 -9.52 O 10.04 -9.52 O 20.96 -7.42 O 14.90 -9.52 C:4 14.90 -12.32 C:7 11.26 -10.22 C:103 19.75 -9.52 C:5 12.49 -12.32 C:101 17.33 -9.52 C:104 19.75 -8.12 C:9 13.69 -10.22 C:10 13.69 -11.62 C:3 16.11 -11.62 C:2 16.11 -10.22 1 12 1 2 13 1 3 15 2 4 17 1 5 18 1 23 6 -2 7 8 2 7 19 1 8 20 1 9 16 1 9 18 2 10 17 1 10 19 2 11 16 2 11 21 1 12 16 1 13 20 1 14 21 1 14 24 1 15 22 1 15 23 1 17 20 2 18 22 1 24 19 -2 21 22 2 23 24 1', '24 26 C 10.04 -8.12 C 22.17 -8.12 O 14.90 -13.72 O 20.96 -10.22 O 12.49 -13.72 O 17.33 -12.32 C 17.33 -8.12 C 18.54 -7.42 C 11.26 -11.62 C 18.54 -10.22 C 12.49 -9.52 O 10.04 -9.52 O 20.96 -7.42 O 14.90 -9.52 C 14.90 -12.32 C 11.26 -10.22 C 19.75 -9.52 C 12.49 -12.32 C 17.33 -9.52 C 19.75 -8.12 C 13.69 -10.22 C 13.69 -11.62 C 16.11 -11.62 C 16.11 -10.22 1 12 1 2 13 1 3 15 2 4 17 1 5 18 1 23 6 -2 7 8 2 7 19 1 8 20 1 9 16 1 9 18 2 10 17 1 10 19 2 11 16 2 11 21 1 12 16 1 13 20 1 14 21 1 14 24 1 15 22 1 15 23 1 17 20 2 18 22 1 24 19 -2 21 22 2 23 24 1', '24 26 C:57 10.04 -8.12 C:57 22.17 -8.12 O 14.90 -13.72 O 20.96 -10.22 O 12.49 -13.72 O 17.33 -12.32 C:115 17.33 -8.12 C:113 18.54 -7.42 C:96 11.26 -11.62 C:119 18.54 -10.22 C:95 12.49 -9.52 O 10.04 -9.52 O 20.96 -7.42 O 14.90 -9.52 C:192 14.90 -12.32 C:170 11.26 -10.22 C:148 19.75 -9.52 C:163 12.49 -12.32 C:129 17.33 -9.52 C:149 19.75 -8.12 C:165 13.69 -10.22 C:104 13.69 -11.62 C:78 16.11 -11.62 C:82 16.11 -10.22 1 12 1 2 13 1 3 15 2 4 17 1 5 18 1 23 6 -2 7 8 2 7 19 1 8 20 1 9 16 1 9 18 2 10 17 1 10 19 2 11 16 2 11 21 1 12 16 1 13 20 1 14 21 1 14 24 1 15 22 1 15 23 1 17 20 2 18 22 1 24 19 -2 21 22 2 23 24 1', 'C17H16O7', 332.178, 'M', 'ph54_901_1', 2817, '', '', '1', 1, NULL, NULL),
(10780, '(2R,3R )-(+)-4'',7-di-O-Methyldihydroquercetin', '', 'Flavonoids', 'Flavonoids', 'Flavanonols', '[CH3:7001]O[c:7]3[cH:6][c:5](O)[c:10]2[C:4](=O)[C@H:3](O)[C@@H:2]([c:101]1[cH:106][cH:105][c:104](O[CH3:104001])[c:103](O)[cH:102]1)O[c:9]2[cH:8]3', 'COc3cc(O)c2C(=O)[C@H](O)[C@@H](c1ccc(OC)c(O)c1)Oc2c3', '[CH3:56]O[c:169]3[cH:96][c:164](O)[c:102]2[C:199](=O)[C@H:73](O)[C@@H:85]([c:131]1[cH:116][cH:112][c:149](O[CH3:56])[c:147](O)[cH:121]1)O[c:165]2[cH:95]3', '24 26 C:7001 10.04 -8.12 C:104001 22.17 -8.12 O 14.90 -13.72 O 20.96 -10.22 O 12.49 -13.72 O 17.33 -12.32 C:106 17.33 -8.12 C:105 18.54 -7.42 C:6 11.26 -11.62 C:102 18.54 -10.22 C:8 12.49 -9.52 O 10.04 -9.52 O 20.96 -7.42 O 14.90 -9.52 C:4 14.90 -12.32 C:7 11.26 -10.22 C:103 19.75 -9.52 C:5 12.49 -12.32 C:101 17.33 -9.52 C:104 19.75 -8.12 C:9 13.69 -10.22 C:10 13.69 -11.62 C:3 16.11 -11.62 C:2 16.11 -10.22 1 12 1 2 13 1 3 15 2 4 17 1 5 18 1 23 6 -1 7 8 2 7 19 1 8 20 1 9 16 1 9 18 2 10 17 1 10 19 2 11 16 2 11 21 1 12 16 1 13 20 1 14 21 1 14 24 1 15 22 1 15 23 1 17 20 2 18 22 1 24 19 -2 21 22 2 23 24 1', '24 26 C 10.04 -8.12 C 22.17 -8.12 O 14.90 -13.72 O 20.96 -10.22 O 12.49 -13.72 O 17.33 -12.32 C 17.33 -8.12 C 18.54 -7.42 C 11.26 -11.62 C 18.54 -10.22 C 12.49 -9.52 O 10.04 -9.52 O 20.96 -7.42 O 14.90 -9.52 C 14.90 -12.32 C 11.26 -10.22 C 19.75 -9.52 C 12.49 -12.32 C 17.33 -9.52 C 19.75 -8.12 C 13.69 -10.22 C 13.69 -11.62 C 16.11 -11.62 C 16.11 -10.22 1 12 1 2 13 1 3 15 2 4 17 1 5 18 1 23 6 -1 7 8 2 7 19 1 8 20 1 9 16 1 9 18 2 10 17 1 10 19 2 11 16 2 11 21 1 12 16 1 13 20 1 14 21 1 14 24 1 15 22 1 15 23 1 17 20 2 18 22 1 24 19 -2 21 22 2 23 24 1', '24 26 C:56 10.04 -8.12 C:56 22.17 -8.12 O 14.90 -13.72 O 20.96 -10.22 O 12.49 -13.72 O 17.33 -12.32 C:116 17.33 -8.12 C:112 18.54 -7.42 C:96 11.26 -11.62 C:121 18.54 -10.22 C:95 12.49 -9.52 O 10.04 -9.52 O 20.96 -7.42 O 14.90 -9.52 C:199 14.90 -12.32 C:169 11.26 -10.22 C:147 19.75 -9.52 C:164 12.49 -12.32 C:131 17.33 -9.52 C:149 19.75 -8.12 C:165 13.69 -10.22 C:102 13.69 -11.62 C:73 16.11 -11.62 C:85 16.11 -10.22 1 12 1 2 13 1 3 15 2 4 17 1 5 18 1 23 6 -1 7 8 2 7 19 1 8 20 1 9 16 1 9 18 2 10 17 1 10 19 2 11 16 2 11 21 1 12 16 1 13 20 1 14 21 1 14 24 1 15 22 1 15 23 1 17 20 2 18 22 1 24 19 -2 21 22 2 23 24 1', 'C17H16O7', 332.178, 'A', 'ph54_901_3', 2817, 'C1'', C5'' and C6'' interchanged', '', '1', 1, NULL, NULL),
(10781, '(2R,3R )-(+)-4 ''-O-Methyldihydroquercetin', '', 'Flavonoids', 'Flavonoids', 'Flavanonols', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([C@H:2]2O[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[C:4](=O)[C@@H:3]2O)[cH:102][c:103]3O', 'COc3ccc([C@H]2Oc1cc(O)cc(O)c1C(=O)[C@@H]2O)cc3O', '[CH3:56]O[c:149]3[cH:112][cH:116][c:131]([C@H:84]2O[c:166]1[cH:96][c:168](O)[cH:97][c:164](O)[c:102]1[C:198](=O)[C@@H:73]2O)[cH:121][c:147]3O', '23 25 C:104001 22.17 -8.12 O 14.90 -13.72 O 10.04 -9.52 O 20.96 -10.22 O 12.49 -13.72 O 17.33 -12.32 C:106 17.33 -8.12 C:105 18.54 -7.42 C:6 11.26 -11.62 C:102 18.54 -10.22 C:8 12.49 -9.52 O 20.96 -7.42 O 14.90 -9.52 C:4 14.90 -12.32 C:7 11.26 -10.22 C:103 19.75 -9.52 C:5 12.49 -12.32 C:101 17.33 -9.52 C:104 19.75 -8.12 C:9 13.69 -10.22 C:10 13.69 -11.62 C:3 16.11 -11.62 C:2 16.11 -10.22 1 12 1 2 14 2 3 15 1 4 16 1 5 17 1 22 6 -1 7 8 2 7 18 1 8 19 1 9 15 1 9 17 2 10 16 1 10 18 2 11 15 2 11 20 1 12 19 1 13 20 1 13 23 1 14 21 1 14 22 1 16 19 2 17 21 1 23 18 -2 20 21 2 22 23 1', '23 25 C 22.17 -8.12 O 14.90 -13.72 O 10.04 -9.52 O 20.96 -10.22 O 12.49 -13.72 O 17.33 -12.32 C 17.33 -8.12 C 18.54 -7.42 C 11.26 -11.62 C 18.54 -10.22 C 12.49 -9.52 O 20.96 -7.42 O 14.90 -9.52 C 14.90 -12.32 C 11.26 -10.22 C 19.75 -9.52 C 12.49 -12.32 C 17.33 -9.52 C 19.75 -8.12 C 13.69 -10.22 C 13.69 -11.62 C 16.11 -11.62 C 16.11 -10.22 1 12 1 2 14 2 3 15 1 4 16 1 5 17 1 22 6 -1 7 8 2 7 18 1 8 19 1 9 15 1 9 17 2 10 16 1 10 18 2 11 15 2 11 20 1 12 19 1 13 20 1 13 23 1 14 21 1 14 22 1 16 19 2 17 21 1 23 18 -2 20 21 2 22 23 1', '23 25 C:56 22.17 -8.12 O 14.90 -13.72 O 10.04 -9.52 O 20.96 -10.22 O 12.49 -13.72 O 17.33 -12.32 C:116 17.33 -8.12 C:112 18.54 -7.42 C:97 11.26 -11.62 C:121 18.54 -10.22 C:96 12.49 -9.52 O 20.96 -7.42 O 14.90 -9.52 C:198 14.90 -12.32 C:168 11.26 -10.22 C:147 19.75 -9.52 C:164 12.49 -12.32 C:131 17.33 -9.52 C:149 19.75 -8.12 C:166 13.69 -10.22 C:102 13.69 -11.62 C:73 16.11 -11.62 C:84 16.11 -10.22 1 12 1 2 14 2 3 15 1 4 16 1 5 17 1 22 6 -1 7 8 2 7 18 1 8 19 1 9 15 1 9 17 2 10 16 1 10 18 2 11 15 2 11 20 1 12 19 1 13 20 1 13 23 1 14 21 1 14 22 1 16 19 2 17 21 1 23 18 -2 20 21 2 22 23 1', 'C16H14O7', 318.167, 'A', 'ph54_901_5', 2817, 'C1'', C5'' and C6'' interchanged', '', '1', 1, NULL, NULL),
(10782, 'Secopiriferine', 'N-cinnamoyl-N-(isobutyryl)-putrescinebisamide', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:9601][CH:9006]([CH3:9007])[C:9005](=O)N[CH2:9004][CH2:9003][CH2:9002][CH2:9001]N[C:9](=O)[CH:8]=[CH:7][c:1]1[cH:2][cH:3][cH:4][cH:5][cH:6]1', 'CC(C)C(=O)NCCCCNC(=O)C=Cc1ccccc1', '[CH3:20][CH:36]([CH3:20])[C:178](=O)N[CH2:39][CH2:27][CH2:28][CH2:40]N[C:167](=O)[CH:121]=[CH:141][c:9999]1[cH:129][cH:128][cH:130][cH:128][cH:129]1', '21 21 C:9601 23.39 -8.47 C:9007 24.61 -10.57 O 13.71 -8.47 O 22.18 -11.97 C:8 12.51 -10.57 C:7 11.31 -9.87 C:4 7.65 -11.97 C:3 8.87 -12.67 C:5 7.65 -10.57 C:2 10.08 -11.97 C:6 8.87 -9.87 C:9002 17.35 -10.57 C:9003 18.56 -9.87 C:9001 16.13 -9.87 C:9004 19.77 -10.57 N 14.92 -10.57 N 20.98 -9.87 C:9 13.71 -9.87 C:9005 22.18 -10.57 C:1 10.08 -10.57 C:9006 23.39 -9.87 1 21 1 2 21 1 3 18 2 4 19 2 5 6 2 5 18 1 6 20 1 7 8 1 7 9 2 8 10 2 9 11 1 10 20 1 11 20 2 12 13 1 12 14 1 13 15 1 14 16 1 15 17 1 16 18 1 17 19 1 19 21 1', '21 21 C 23.39 -8.47 C 24.61 -10.57 O 13.71 -8.47 O 22.18 -11.97 C 12.51 -10.57 C 11.31 -9.87 C 7.65 -11.97 C 8.87 -12.67 C 7.65 -10.57 C 10.08 -11.97 C 8.87 -9.87 C 17.35 -10.57 C 18.56 -9.87 C 16.13 -9.87 C 19.77 -10.57 N 14.92 -10.57 N 20.98 -9.87 C 13.71 -9.87 C 22.18 -10.57 C 10.08 -10.57 C 23.39 -9.87 1 21 1 2 21 1 3 18 2 4 19 2 5 6 2 5 18 1 6 20 1 7 8 1 7 9 2 8 10 2 9 11 1 10 20 1 11 20 2 12 13 1 12 14 1 13 15 1 14 16 1 15 17 1 16 18 1 17 19 1 19 21 1', '21 21 C:20 23.39 -8.47 C:20 24.61 -10.57 O 13.71 -8.47 O 22.18 -11.97 C:121 12.51 -10.57 C:141 11.31 -9.87 C:130 7.65 -11.97 C:128 8.87 -12.67 C:128 7.65 -10.57 C:129 10.08 -11.97 C:129 8.87 -9.87 C:28 17.35 -10.57 C:27 18.56 -9.87 C:40 16.13 -9.87 C:39 19.77 -10.57 N 14.92 -10.57 N 20.98 -9.87 C:167 13.71 -9.87 C:178 22.18 -10.57 C 10.08 -10.57 C:36 23.39 -9.87 1 21 1 2 21 1 3 18 2 4 19 2 5 6 2 5 18 1 6 20 1 7 8 1 7 9 2 8 10 2 9 11 1 10 20 1 11 20 2 12 13 1 12 14 1 13 15 1 14 16 1 15 17 1 16 18 1 17 19 1 19 21 1', 'C17H24N2O2', 288.194, 'C', 'ph57_57_13', 2818, '', '', '1', 1, NULL, NULL),
(10783, 'Secoodorine', 'N-cinnamoyl-N-(2-methylbutyryl)-putrescinebisamide', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:9008][CH2:9007][CH:9006]([CH3:9601])[C:9005](=O)N[CH2:9004][CH2:9003][CH2:9002][CH2:9001]N[C:9](=O)[CH:8]=[CH:7][c:1]1[cH:6][cH:5][cH:4][cH:3][cH:2]1', 'CCC(C)C(=O)NCCCCNC(=O)C=Cc1ccccc1', '[CH3:12][CH2:28][CH:44]([CH3:18])[C:178](=O)N[CH2:39][CH2:27][CH2:28][CH2:40]N[C:167](=O)[CH:121]=[CH:142][c:9999]1[cH:129][cH:128][cH:130][cH:128][cH:129]1', '22 22 C:9008 25.21 -9.87 C:9601 22.77 -8.47 O 13.09 -8.47 O 21.56 -11.97 C:8 11.89 -10.57 C:7 10.69 -9.87 C:4 7.03 -11.97 C:5 7.03 -10.57 C:3 8.25 -12.67 C:6 8.25 -9.87 C:2 9.46 -11.97 C:9007 23.99 -10.57 C:9002 16.73 -10.57 C:9003 17.94 -9.87 C:9001 15.51 -9.87 C:9004 19.15 -10.57 N 14.30 -10.57 N 20.36 -9.87 C:9 13.09 -9.87 C:9005 21.56 -10.57 C:1 9.46 -10.57 C:9006 22.77 -9.87 1 12 1 2 22 1 3 19 2 4 20 2 5 6 2 5 19 1 6 21 1 7 8 2 7 9 1 8 10 1 9 11 2 10 21 2 11 21 1 12 22 1 13 14 1 13 15 1 14 16 1 15 17 1 16 18 1 17 19 1 18 20 1 20 22 1', '22 22 C 25.21 -9.87 C 22.77 -8.47 O 13.09 -8.47 O 21.56 -11.97 C 11.89 -10.57 C 10.69 -9.87 C 7.03 -11.97 C 7.03 -10.57 C 8.25 -12.67 C 8.25 -9.87 C 9.46 -11.97 C 23.99 -10.57 C 16.73 -10.57 C 17.94 -9.87 C 15.51 -9.87 C 19.15 -10.57 N 14.30 -10.57 N 20.36 -9.87 C 13.09 -9.87 C 21.56 -10.57 C 9.46 -10.57 C 22.77 -9.87 1 12 1 2 22 1 3 19 2 4 20 2 5 6 2 5 19 1 6 21 1 7 8 2 7 9 1 8 10 1 9 11 2 10 21 2 11 21 1 12 22 1 13 14 1 13 15 1 14 16 1 15 17 1 16 18 1 17 19 1 18 20 1 20 22 1', '22 22 C:12 25.21 -9.87 C:18 22.77 -8.47 O 13.09 -8.47 O 21.56 -11.97 C:121 11.89 -10.57 C:142 10.69 -9.87 C:130 7.03 -11.97 C:128 7.03 -10.57 C:128 8.25 -12.67 C:129 8.25 -9.87 C:129 9.46 -11.97 C:28 23.99 -10.57 C:28 16.73 -10.57 C:27 17.94 -9.87 C:40 15.51 -9.87 C:39 19.15 -10.57 N 14.30 -10.57 N 20.36 -9.87 C:167 13.09 -9.87 C:178 21.56 -10.57 C 9.46 -10.57 C:44 22.77 -9.87 1 12 1 2 22 1 3 19 2 4 20 2 5 6 2 5 19 1 6 21 1 7 8 2 7 9 1 8 10 1 9 11 2 10 21 2 11 21 1 12 22 1 13 14 1 13 15 1 14 16 1 15 17 1 16 18 1 17 19 1 18 20 1 20 22 1', 'C18H26N2O2', 302.205, 'C', 'ph57_57_14', 2818, '', '', '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
(10797, 'Kaempferol 7-O-(6-trans-caffeoyl)-β--Dglucopyranosyl-(1-->3)-α-L-rhamnopyranoside-3-O-β-D-glucopyranoside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:306][C@@H:305]7O[C@@H:301](O[c:7]4[cH:6][c:5](O)[c:10]3[c:4](=O)[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:2]([c:101]2[cH:106][cH:105][c:104](O)[cH:103][cH:102]2)o[c:9]3[cH:8]4)[C@H:302](O)[C@H:303](O[C@@H:401]6O[C@H:405]([CH2:406]O[C:501](=O)[CH:502]=[CH:503][c:504]5[cH:509][cH:508][c:507](O)[c:506](O)[cH:505]5)[C@@H:404](O)[C@H:403](O)[C@H:402]6O)[C@H:304]7O', 'C[C@@H]7O[C@@H](Oc4cc(O)c3c(=O)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)cc2)oc3c4)[C@H](O)[C@H](O[C@@H]6O[C@H](COC(=O)C=Cc5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]6O)[C@H]7O', '[CH3:18][C@@H:71]7O[C@@H:99](O[c:163]4[cH:100][c:163](O)[c:108]3[c:180](=O)[c:136](O[C@@H:104]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]1O)[c:158]([c:123]2[cH:133][cH:116][c:161](O)[cH:116][cH:133]2)o[c:157]3[cH:96]4)[C@H:72](O)[C@H:84](O[C@@H:106]6O[C@H:76]([CH2:65]O[C:169](=O)[CH:115]=[CH:147][c:127]5[cH:124][cH:123][c:146](O)[c:150](O)[cH:115]5)[C@@H:75](O)[C@H:78](O)[C@H:76]6O)[C@H:73]7O', '65 71 C:306 15.51 -7.08 O 15.51 -1.49 O 17.92 -15.51 O 16.70 -17.61 O 23.99 -9.20 O 22.78 -5.69 O 22.78 -2.89 O 15.51 -15.51 O 13.06 -5.69 O 22.78 -18.30 O 8.25 -2.89 O 20.35 -19.69 O 10.66 -1.49 O 22.78 -15.51 O 8.25 -5.69 O 10.66 -9.91 C:502 16.70 -3.59 C:503 17.92 -2.89 C:105 21.56 -9.21 C:103 22.78 -11.31 C:509 19.13 -4.99 C:508 20.35 -5.69 C:106 20.35 -9.91 C:102 21.56 -12.00 C:505 20.35 -2.89 C:6 14.27 -13.39 C:8 15.51 -11.31 C:206 17.92 -18.30 C:406 13.06 -2.89 O 14.27 -3.59 O 13.06 -11.31 O 20.35 -14.10 O 14.27 -9.21 O 19.13 -16.21 O 11.87 -4.99 O 10.66 -7.08 O 17.92 -11.31 C:501 15.51 -2.89 C:104 22.78 -9.91 C:504 19.13 -3.59 C:507 21.56 -4.99 C:506 21.56 -3.59 C:5 15.51 -14.10 C:7 14.27 -12.00 C:101 20.35 -11.31 C:3 19.13 -13.39 C:2 19.13 -12.00 C:4 17.92 -14.10 C:9 16.70 -12.00 C:10 16.70 -13.39 C:305 14.27 -7.79 C:304 13.06 -7.08 C:203 21.56 -17.61 C:403 9.46 -3.59 C:204 20.35 -18.30 C:404 10.66 -2.89 C:202 21.56 -16.21 C:402 9.46 -4.99 C:302 11.87 -9.20 C:205 19.13 -17.61 C:405 11.87 -3.59 C:301 13.06 -9.91 C:201 20.35 -15.51 C:401 10.66 -5.69 C:303 11.87 -7.79 51 1 -2 2 38 2 3 48 2 4 28 1 5 39 1 6 41 1 7 42 1 8 43 1 52 9 -1 53 10 -1 54 11 -1 55 12 -2 56 13 -2 57 14 -2 58 15 -2 59 16 -2 17 18 2 17 38 1 18 40 1 19 23 2 19 39 1 20 24 1 20 39 2 21 22 2 21 40 1 22 41 1 23 45 1 24 45 2 25 40 2 25 42 1 26 43 1 26 44 2 27 44 1 27 49 2 60 28 -1 29 30 1 61 29 -1 30 38 1 31 44 1 62 31 -1 32 46 1 63 32 -1 33 51 1 33 62 1 34 60 1 34 63 1 35 61 1 35 64 1 64 36 -1 65 36 -2 37 47 1 37 49 1 41 42 2 43 50 2 45 47 1 46 47 2 46 48 1 48 50 1 49 50 1 51 52 1 52 65 1 53 55 1 53 57 1 54 56 1 54 58 1 55 60 1 56 61 1 57 63 1 58 64 1 59 62 1 59 65 1', '65 71 C 15.51 -7.08 O 15.51 -1.49 O 17.92 -15.51 O 16.70 -17.61 O 23.99 -9.20 O 22.78 -5.69 O 22.78 -2.89 O 15.51 -15.51 O 13.06 -5.69 O 22.78 -18.30 O 8.25 -2.89 O 20.35 -19.69 O 10.66 -1.49 O 22.78 -15.51 O 8.25 -5.69 O 10.66 -9.91 C 16.70 -3.59 C 17.92 -2.89 C 21.56 -9.21 C 22.78 -11.31 C 19.13 -4.99 C 20.35 -5.69 C 20.35 -9.91 C 21.56 -12.00 C 20.35 -2.89 C 14.27 -13.39 C 15.51 -11.31 C 17.92 -18.30 C 13.06 -2.89 O 14.27 -3.59 O 13.06 -11.31 O 20.35 -14.10 O 14.27 -9.21 O 19.13 -16.21 O 11.87 -4.99 O 10.66 -7.08 O 17.92 -11.31 C 15.51 -2.89 C 22.78 -9.91 C 19.13 -3.59 C 21.56 -4.99 C 21.56 -3.59 C 15.51 -14.10 C 14.27 -12.00 C 20.35 -11.31 C 19.13 -13.39 C 19.13 -12.00 C 17.92 -14.10 C 16.70 -12.00 C 16.70 -13.39 C 14.27 -7.79 C 13.06 -7.08 C 21.56 -17.61 C 9.46 -3.59 C 20.35 -18.30 C 10.66 -2.89 C 21.56 -16.21 C 9.46 -4.99 C 11.87 -9.20 C 19.13 -17.61 C 11.87 -3.59 C 13.06 -9.91 C 20.35 -15.51 C 10.66 -5.69 C 11.87 -7.79 51 1 -2 2 38 2 3 48 2 4 28 1 5 39 1 6 41 1 7 42 1 8 43 1 52 9 -1 53 10 -1 54 11 -1 55 12 -2 56 13 -2 57 14 -2 58 15 -2 59 16 -2 17 18 2 17 38 1 18 40 1 19 23 2 19 39 1 20 24 1 20 39 2 21 22 2 21 40 1 22 41 1 23 45 1 24 45 2 25 40 2 25 42 1 26 43 1 26 44 2 27 44 1 27 49 2 60 28 -1 29 30 1 61 29 -1 30 38 1 31 44 1 62 31 -1 32 46 1 63 32 -1 33 51 1 33 62 1 34 60 1 34 63 1 35 61 1 35 64 1 64 36 -1 65 36 -2 37 47 1 37 49 1 41 42 2 43 50 2 45 47 1 46 47 2 46 48 1 48 50 1 49 50 1 51 52 1 52 65 1 53 55 1 53 57 1 54 56 1 54 58 1 55 60 1 56 61 1 57 63 1 58 64 1 59 62 1 59 65 1', '65 71 C:18 15.51 -7.08 O 15.51 -1.49 O 17.92 -15.51 O 16.70 -17.61 O 23.99 -9.20 O 22.78 -5.69 O 22.78 -2.89 O 15.51 -15.51 O 13.06 -5.69 O 22.78 -18.30 O 8.25 -2.89 O 20.35 -19.69 O 10.66 -1.49 O 22.78 -15.51 O 8.25 -5.69 O 10.66 -9.91 C:115 16.70 -3.59 C:147 17.92 -2.89 C:116 21.56 -9.21 C:116 22.78 -11.31 C:124 19.13 -4.99 C:123 20.35 -5.69 C:133 20.35 -9.91 C:133 21.56 -12.00 C:115 20.35 -2.89 C:100 14.27 -13.39 C:96 15.51 -11.31 C:63 17.92 -18.30 C:65 13.06 -2.89 O 14.27 -3.59 O 13.06 -11.31 O 20.35 -14.10 O 14.27 -9.21 O 19.13 -16.21 O 11.87 -4.99 O 10.66 -7.08 O 17.92 -11.31 C:169 15.51 -2.89 C:161 22.78 -9.91 C:127 19.13 -3.59 C:146 21.56 -4.99 C:150 21.56 -3.59 C:163 15.51 -14.10 C:163 14.27 -12.00 C:123 20.35 -11.31 C:136 19.13 -13.39 C:158 19.13 -12.00 C:180 17.92 -14.10 C:157 16.70 -12.00 C:108 16.70 -13.39 C:71 14.27 -7.79 C:73 13.06 -7.08 C:78 21.56 -17.61 C:78 9.46 -3.59 C:72 20.35 -18.30 C:75 10.66 -2.89 C:76 21.56 -16.21 C:76 9.46 -4.99 C:72 11.87 -9.20 C:78 19.13 -17.61 C:76 11.87 -3.59 C:99 13.06 -9.91 C:104 20.35 -15.51 C:106 10.66 -5.69 C:84 11.87 -7.79 51 1 -2 2 38 2 3 48 2 4 28 1 5 39 1 6 41 1 7 42 1 8 43 1 52 9 -1 53 10 -1 54 11 -1 55 12 -2 56 13 -2 57 14 -2 58 15 -2 59 16 -2 17 18 2 17 38 1 18 40 1 19 23 2 19 39 1 20 24 1 20 39 2 21 22 2 21 40 1 22 41 1 23 45 1 24 45 2 25 40 2 25 42 1 26 43 1 26 44 2 27 44 1 27 49 2 60 28 -1 29 30 1 61 29 -1 30 38 1 31 44 1 62 31 -1 32 46 1 63 32 -1 33 51 1 33 62 1 34 60 1 34 63 1 35 61 1 35 64 1 64 36 -1 65 36 -2 37 47 1 37 49 1 41 42 2 43 50 2 45 47 1 46 47 2 46 48 1 48 50 1 49 50 1 51 52 1 52 65 1 53 55 1 53 57 1 54 56 1 54 58 1 55 60 1 56 61 1 57 63 1 58 64 1 59 62 1 59 65 1', 'C42H46O23', 918.436, 'M', 'ph57_543_2', 2821, 'Error in the structure CH2O instead of COO', '', '1', 1, NULL, NULL),
(10798, 'Kaempferol 7-O-(6-trans-p-coumaroyl)-β-D-glucopyranosyl-(1-->3)-α-L-rhamnopyranoside-3-O-β-D-glucopyranoside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:306][C@@H:305]7O[C@@H:301](O[c:7]4[cH:6][c:5](O)[c:10]3[c:4](=O)[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:2]([c:101]2[cH:106][cH:105][c:104](O)[cH:103][cH:102]2)o[c:9]3[cH:8]4)[C@H:302](O)[C@H:303](O[C@@H:401]6O[C@H:405]([CH2:406]O[C:501](=O)[CH:502]=[CH:503][c:504]5[cH:509][cH:508][c:507](O)[cH:506][cH:505]5)[C@@H:404](O)[C@H:403](O)[C@H:402]6O)[C@H:304]7O', 'C[C@@H]7O[C@@H](Oc4cc(O)c3c(=O)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)cc2)oc3c4)[C@H](O)[C@H](O[C@@H]6O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]6O)[C@H]7O', '[CH3:18][C@@H:72]7O[C@@H:99](O[c:163]4[cH:100][c:163](O)[c:108]3[c:180](=O)[c:136](O[C@@H:104]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]1O)[c:158]([c:123]2[cH:133][cH:116][c:162](O)[cH:116][cH:133]2)o[c:158]3[cH:96]4)[C@H:72](O)[C@H:84](O[C@@H:106]6O[C@H:75]([CH2:65]O[C:169](=O)[CH:115]=[CH:147][c:127]5[cH:131][cH:116][c:161](O)[cH:116][cH:131]5)[C@@H:75](O)[C@H:78](O)[C@H:76]6O)[C@H:73]7O', '64 70 C:306 15.51 -7.08 O 15.51 -1.49 O 17.92 -15.51 O 16.70 -17.61 O 22.78 -5.69 O 23.99 -9.20 O 15.51 -15.51 O 22.78 -18.30 O 8.25 -2.89 O 20.35 -19.69 O 10.66 -1.49 O 22.78 -15.51 O 8.25 -5.69 O 13.06 -5.69 O 10.66 -9.91 C:502 16.70 -3.59 C:503 17.92 -2.89 C:508 20.35 -5.69 C:506 21.56 -3.59 C:105 21.56 -9.21 C:103 22.78 -11.31 C:509 19.13 -4.99 C:505 20.35 -2.89 C:106 20.35 -9.91 C:102 21.56 -12.00 C:6 14.27 -13.39 C:8 15.51 -11.31 C:206 17.92 -18.30 C:406 13.06 -2.89 O 14.27 -3.59 O 13.06 -11.31 O 20.35 -14.10 O 14.27 -9.21 O 19.13 -16.21 O 11.87 -4.99 O 10.66 -7.08 O 17.92 -11.31 C:501 15.51 -2.89 C:507 21.56 -4.99 C:104 22.78 -9.91 C:504 19.13 -3.59 C:5 15.51 -14.10 C:7 14.27 -12.00 C:101 20.35 -11.31 C:3 19.13 -13.39 C:2 19.13 -12.00 C:4 17.92 -14.10 C:9 16.70 -12.00 C:10 16.70 -13.39 C:305 14.27 -7.79 C:203 21.56 -17.61 C:403 9.46 -3.59 C:204 20.35 -18.30 C:404 10.66 -2.89 C:202 21.56 -16.21 C:402 9.46 -4.99 C:304 13.06 -7.08 C:302 11.87 -9.20 C:205 19.13 -17.61 C:405 11.87 -3.59 C:301 13.06 -9.91 C:201 20.35 -15.51 C:401 10.66 -5.69 C:303 11.87 -7.79 50 1 -2 2 38 2 3 47 2 4 28 1 5 39 1 6 40 1 7 42 1 51 8 -1 52 9 -1 53 10 -2 54 11 -2 55 12 -2 56 13 -2 57 14 -1 58 15 -2 16 17 2 16 38 1 17 41 1 18 22 2 18 39 1 19 23 1 19 39 2 20 24 2 20 40 1 21 25 1 21 40 2 22 41 1 23 41 2 24 44 1 25 44 2 26 42 1 26 43 2 27 43 1 27 48 2 59 28 -1 29 30 1 60 29 -1 30 38 1 31 43 1 61 31 -1 32 45 1 62 32 -1 33 50 1 33 61 1 34 59 1 34 62 1 35 60 1 35 63 1 63 36 -1 64 36 -2 37 46 1 37 48 1 42 49 2 44 46 1 45 46 2 45 47 1 47 49 1 48 49 1 50 57 1 51 53 1 51 55 1 52 54 1 52 56 1 53 59 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-18.30 C:65 13.06 -2.89 O 14.27 -3.59 O 13.06 -11.31 O 20.35 -14.10 O 14.27 -9.21 O 19.13 -16.21 O 11.87 -4.99 O 10.66 -7.08 O 17.92 -11.31 C:169 15.51 -2.89 C:161 21.56 -4.99 C:162 22.78 -9.91 C:127 19.13 -3.59 C:163 15.51 -14.10 C:163 14.27 -12.00 C:123 20.35 -11.31 C:136 19.13 -13.39 C:158 19.13 -12.00 C:180 17.92 -14.10 C:158 16.70 -12.00 C:108 16.70 -13.39 C:72 14.27 -7.79 C:78 21.56 -17.61 C:78 9.46 -3.59 C:72 20.35 -18.30 C:75 10.66 -2.89 C:76 21.56 -16.21 C:76 9.46 -4.99 C:73 13.06 -7.08 C:72 11.87 -9.20 C:78 19.13 -17.61 C:75 11.87 -3.59 C:99 13.06 -9.91 C:104 20.35 -15.51 C:106 10.66 -5.69 C:84 11.87 -7.79 50 1 -2 2 38 2 3 47 2 4 28 1 5 39 1 6 40 1 7 42 1 51 8 -1 52 9 -1 53 10 -2 54 11 -2 55 12 -2 56 13 -2 57 14 -1 58 15 -2 16 17 2 16 38 1 17 41 1 18 22 2 18 39 1 19 23 1 19 39 2 20 24 2 20 40 1 21 25 1 21 40 2 22 41 1 23 41 2 24 44 1 25 44 2 26 42 1 26 43 2 27 43 1 27 48 2 59 28 -1 29 30 1 60 29 -1 30 38 1 31 43 1 61 31 -1 32 45 1 62 32 -1 33 50 1 33 61 1 34 59 1 34 62 1 35 60 1 35 63 1 63 36 -1 64 36 -2 37 46 1 37 48 1 42 49 2 44 46 1 45 46 2 45 47 1 47 49 1 48 49 1 50 57 1 51 53 1 51 55 1 52 54 1 52 56 1 53 59 1 54 60 1 55 62 1 56 63 1 57 64 1 58 61 1 58 64 1', 'C42H46O22', 902.436, 'M', 'ph57_543_3', 2821, 'Error in the structure CH2O instead of COO', '', '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
(10809, 'Kaempferol 3-O-β-D-glucopyranosyl-(1-->2)-O-α-L-rhamnopyranosid 7-O-β-D-(6-O-E-coumaryl-glucopyranoside)', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:206][C@@H:205]7O[C@@H:201](O[c:3]5[c:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)o[c:9]4[cH:8][c:7](O[C@@H:401]3O[C@H:405]([CH2:406]O[C:501](=O)[CH:502]=[CH:503][c:504]2[cH:509][cH:508][c:507](O)[cH:506][cH:505]2)[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:301]6O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]6O)[C@H:203](O)[C@H:204]7O', 'C[C@@H]7O[C@@H](Oc5c(c1ccc(O)cc1)oc4cc(O[C@@H]3O[C@H](COC(=O)C=Cc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c4c5=O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]7O', 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(10819, 'Pinnatifinoside D', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:206002][C:206001](=O)O[CH2:206][C@H:205]5O[C@@:202]4([CH2:201][c:8]2[c:7]([cH:6][c:5](O)[c:10]3[c:4](=O)[cH:3][c:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)o[c:9]23)O4)[C@H:203](O)[C@@H:204]5O', 'CC(=O)OC[C@H]5O[C@@]4(Cc2c(cc(O)c3c(=O)cc(c1ccc(O)cc1)oc23)O4)[C@H](O)[C@@H]5O', '[CH3:21][C:171](=O)O[CH2:64][C@H:84]5O[C@@:119]4([CH2:34][c:103]2[c:164]([cH:94][c:162](O)[c:105]3[c:182](=O)[cH:103][c:165]([c:121]1[cH:129][cH:116][c:162](O)[cH:116][cH:129]1)o[c:152]23)O4)[C@H:75](O)[C@@H:69]5O', '33 37 C:206002 15.00 -4.80 O 12.59 -4.51 O 16.62 -16.62 O 22.70 -10.34 O 14.21 -16.62 O 9.57 -8.79 O 10.18 -11.78 C:105 20.28 -10.34 C:103 21.49 -12.44 C:106 19.06 -11.07 C:102 20.28 -13.13 C:6 12.98 -14.52 C:3 17.84 -14.52 C:206 12.25 -7.29 C:201 13.92 -11.07 O 13.54 -6.74 O 11.94 -12.18 O 13.11 -9.63 O 16.62 -12.44 C:206001 13.71 -5.35 C:104 21.49 -11.07 C:5 14.21 -15.22 C:101 19.06 -12.44 C:7 12.98 -13.13 C:2 17.84 -13.13 C:8 14.21 -12.44 C:4 16.62 -15.22 C:9 15.41 -13.13 C:10 15.41 -14.52 C:205 12.08 -8.68 C:204 10.85 -9.38 C:203 11.13 -10.75 C:202 12.53 -10.91 1 20 1 2 20 2 3 27 2 4 21 1 5 22 1 31 6 -2 32 7 -2 8 10 2 8 21 1 9 11 1 9 21 2 10 23 1 11 23 2 12 22 2 12 24 1 13 25 2 13 27 1 14 16 1 30 14 -1 15 26 1 33 15 -1 16 20 1 17 24 1 33 17 -2 18 30 1 18 33 1 19 25 1 19 28 1 22 29 1 23 25 1 24 26 2 26 28 1 27 29 1 28 29 2 30 31 1 31 32 1 32 33 1', '33 37 C 15.00 -4.80 O 12.59 -4.51 O 16.62 -16.62 O 22.70 -10.34 O 14.21 -16.62 O 9.57 -8.79 O 10.18 -11.78 C 20.28 -10.34 C 21.49 -12.44 C 19.06 -11.07 C 20.28 -13.13 C 12.98 -14.52 C 17.84 -14.52 C 12.25 -7.29 C 13.92 -11.07 O 13.54 -6.74 O 11.94 -12.18 O 13.11 -9.63 O 16.62 -12.44 C 13.71 -5.35 C 21.49 -11.07 C 14.21 -15.22 C 19.06 -12.44 C 12.98 -13.13 C 17.84 -13.13 C 14.21 -12.44 C 16.62 -15.22 C 15.41 -13.13 C 15.41 -14.52 C 12.08 -8.68 C 10.85 -9.38 C 11.13 -10.75 C 12.53 -10.91 1 20 1 2 20 2 3 27 2 4 21 1 5 22 1 31 6 -2 32 7 -2 8 10 2 8 21 1 9 11 1 9 21 2 10 23 1 11 23 2 12 22 2 12 24 1 13 25 2 13 27 1 14 16 1 30 14 -1 15 26 1 33 15 -1 16 20 1 17 24 1 33 17 -2 18 30 1 18 33 1 19 25 1 19 28 1 22 29 1 23 25 1 24 26 2 26 28 1 27 29 1 28 29 2 30 31 1 31 32 1 32 33 1', '33 37 C:21 15.00 -4.80 O 12.59 -4.51 O 16.62 -16.62 O 22.70 -10.34 O 14.21 -16.62 O 9.57 -8.79 O 10.18 -11.78 C:116 20.28 -10.34 C:116 21.49 -12.44 C:129 19.06 -11.07 C:129 20.28 -13.13 C:94 12.98 -14.52 C:103 17.84 -14.52 C:64 12.25 -7.29 C:34 13.92 -11.07 O 13.54 -6.74 O 11.94 -12.18 O 13.11 -9.63 O 16.62 -12.44 C:171 13.71 -5.35 C:162 21.49 -11.07 C:162 14.21 -15.22 C:121 19.06 -12.44 C:164 12.98 -13.13 C:165 17.84 -13.13 C:103 14.21 -12.44 C:182 16.62 -15.22 C:152 15.41 -13.13 C:105 15.41 -14.52 C:84 12.08 -8.68 C:69 10.85 -9.38 C:75 11.13 -10.75 C:119 12.53 -10.91 1 20 1 2 20 2 3 27 2 4 21 1 5 22 1 31 6 -2 32 7 -2 8 10 2 8 21 1 9 11 1 9 21 2 10 23 1 11 23 2 12 22 2 12 24 1 13 25 2 13 27 1 14 16 1 30 14 -1 15 26 1 33 15 -1 16 20 1 17 24 1 33 17 -2 18 30 1 18 33 1 19 25 1 19 28 1 22 29 1 23 25 1 24 26 2 26 28 1 27 29 1 28 29 2 30 31 1 31 32 1 32 33 1', 'C23H20O10', 456.24, 'D', 'ph57_1249_4', 2827, '', '', '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
(10820, 'Quercetin-3-O-(6''''-cafeoyl)-sophoroside', '', 'Flavonoids', 'Flavonoids', 'Flavonols', 'O=[C:401]([CH:402]=[CH:403][c:404]1[cH:409][cH:408][c:407](O)[c:406](O)[cH:405]1)O[CH2:206][C@H:205]6O[C@@H:201](O[c:3]4[c:2]([c:101]2[cH:106][cH:105][c:104](O)[c:103](O)[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:301]5O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]5O)[C@@H:203](O)[C@@H:204]6O', 'O=C(C=Cc1ccc(O)c(O)c1)OC[C@H]6O[C@@H](Oc4c(c2ccc(O)c(O)c2)oc3cc(O)cc(O)c3c4=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@@H]6O', 'O=[C:169]([CH:116]=[CH:147][c:127]1[cH:123][cH:115][c:149](O)[c:146](O)[cH:115]1)O[CH2:65][C@H:76]6O[C@@H:102](O[c:135]4[c:158]([c:123]2[cH:124][cH:117][c:150](O)[c:146](O)[cH:116]2)o[c:158]3[cH:95][c:166](O)[cH:100][c:163](O)[c:106]3[c:180]4=O)[C@H:82](O[C@@H:106]5O[C@H:78]([CH2:62]O)[C@@H:72](O)[C@H:77](O)[C@H:75]5O)[C@@H:76](O)[C@@H:70]6O', '56 61 O 13.70 -15.50 O 16.12 -11.30 O 22.16 -16.21 O 11.26 -7.08 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16.12 -9.91 C 14.91 -7.78 C 14.91 -9.18 C 24.61 -12.01 C 24.61 -13.41 C 18.54 -14.11 C 23.37 -11.31 C 19.76 -13.41 C 23.37 -14.11 C 17.34 -13.41 C 22.16 -12.01 C 18.54 -11.31 C 19.76 -12.01 1 33 2 2 44 2 3 25 1 4 34 1 5 36 1 6 37 1 7 38 1 8 39 1 9 40 1 47 10 -1 48 11 -2 49 12 -2 50 13 -2 51 14 -1 15 16 2 15 33 1 16 35 1 17 18 2 17 35 1 18 36 1 19 20 2 19 37 1 20 41 1 21 34 1 21 40 2 22 35 2 22 38 1 23 39 1 23 41 2 24 34 2 24 45 1 52 25 -1 26 27 1 53 26 -1 27 33 1 28 42 1 55 28 -1 29 52 1 29 54 1 30 53 1 30 55 1 54 31 -1 56 31 -2 32 43 1 32 45 1 36 38 2 37 39 2 40 46 1 41 43 1 42 43 2 42 44 1 44 46 1 45 46 2 47 48 1 47 50 1 48 52 1 49 51 1 49 53 1 50 54 1 51 56 1 55 56 1', '56 61 O 13.70 -15.50 O 16.12 -11.30 O 22.16 -16.21 O 11.26 -7.08 O 6.41 -11.30 O 22.16 -5.00 O 8.83 -9.91 O 22.16 -7.78 O 13.70 -11.29 O 25.82 -11.31 O 25.82 -14.11 O 18.54 -15.50 O 23.37 -9.91 O 20.96 -14.11 C:116 12.47 -13.41 C:147 11.26 -14.11 C:123 8.83 -14.11 C:115 7.62 -13.41 C:117 19.76 -5.00 C:124 18.54 -5.68 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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
(10831, 'Torvoside H', '', 'Steroids', 'Spirostanes', '', '[H][C@:16]68[CH2:15][C@@:14]5([H])[C@:8]4([H])[CH2:7][C@H:6](O[C@@H:201]2O[C@H:205]([CH3:206])[C@@H:204](O)[C@H:203](O[C@@H:301]1O[C@H:305]([CH3:306])[C@@H:304](O)[C@H:303](O)[C@@H:302]1O)[C@H:202]2O)[C@@:5]3([H])[CH2:4][C:3](=O)[CH2:2][CH2:1][C@:10]3([CH3:19])[C@@:9]4([H])[CH2:11][CH2:12][C@:13]5([CH3:18])[C@@:17]6([H])[C@H:20]([CH3:21])[C@@:22](O)([CH2:23][CH2:24][C@H:25]([CH3:27])[CH2:26]O[C@@H:101]7O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]7O)O8', '[H][C@]68C[C@@]5([H])[C@]4([H])C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]2O)[C@@]3([H])CC(=O)CC[C@]3(C)[C@@]4([H])CC[C@]5(C)[C@@]6([H])[C@H](C)[C@@](O)(CC[C@H](C)CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O8', '[H][C@:81]68[CH2:32][C@@:56]5([H])[C@:35]4([H])[CH2:41][C@H:80](O[C@@H:106]2O[C@H:73]([CH3:19])[C@@H:75](O)[C@H:84](O[C@@H:103]1O[C@H:70]([CH3:19])[C@@H:74](O)[C@H:73](O)[C@@H:73]1O)[C@H:76]2O)[C@@:52]3([H])[CH2:40][C:211](=O)[CH2:38][CH2:39][C@:37]3([CH3:17])[C@@:53]4([H])[CH2:21][CH2:40][C@:41]5([CH3:13])[C@@:64]6([H])[C@H:41]([CH3:16])[C@@:113](O)([CH2:31][CH2:28][C@H:34]([CH3:18])[CH2:75]O[C@@H:105]7O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]7O)O8', '69 76 H 17.91 -11.13 H 11.24 -14.62 H 12.62 -12.22 H 14.00 -10.75 H 15.20 -12.22 H 16.07 -8.58 C:27 22.34 -6.35 C:306 20.94 -15.63 C:206 16.80 -13.19 C:21 17.01 -6.66 C:19 11.24 -10.37 C:18 15.20 -8.17 O 7.44 -14.24 O 24.85 -6.28 O 22.34 -18.06 O 20.94 -20.45 O 22.34 -0.76 O 24.85 -2.10 O 18.14 -15.63 O 19.95 -2.16 O 18.14 -20.45 O 14.00 -18.00 O 18.85 -7.11 C:106 24.85 -4.88 C:2 8.66 -11.89 C:24 21.16 -8.43 C:26 20.02 -6.35 C:1 9.96 -11.13 C:23 20.02 -9.18 C:11 12.62 -9.64 C:12 14.00 -8.89 C:4 9.96 -14.24 C:7 14.00 -13.45 C:15 16.58 -11.57 O 20.02 -4.96 O 14.70 -14.40 O 18.92 -16.81 O 22.44 -4.96 O 12.62 -15.56 O 16.80 -18.00 O 18.85 -9.93 C:3 8.66 -13.45 C:25 21.16 -7.11 C:305 20.24 -16.80 C:205 16.07 -14.40 C:20 17.47 -8.04 C:304 20.94 -18.06 C:303 20.24 -19.25 C:103 22.34 -2.16 C:104 23.65 -2.85 C:204 16.80 -15.56 C:102 21.16 -2.85 C:302 18.85 -19.25 C:202 14.70 -16.80 C:105 23.65 -4.24 C:101 21.16 -4.24 C:201 14.00 -15.56 C:301 18.14 -18.00 C:6 12.62 -14.24 C:203 16.07 -16.81 C:16 17.47 -10.37 C:5 11.24 -13.45 C:9 12.62 -11.13 C:8 14.00 -11.89 C:14 15.20 -11.13 C:10 11.24 -11.89 C:13 15.20 -9.64 C:22 18.85 -8.48 C:17 16.58 -9.18 61 1 -2 62 2 -2 63 3 -2 64 4 -1 65 5 -2 69 6 -2 43 7 -1 44 8 -2 45 9 -2 46 10 -2 66 11 -1 67 12 -1 13 42 2 14 24 1 47 15 -1 48 16 -2 49 17 -1 50 18 -2 51 19 -1 52 20 -2 53 21 -2 54 22 -1 68 23 -2 55 24 -1 25 28 1 25 42 1 26 29 1 26 43 1 27 35 1 27 43 1 28 66 1 68 29 -1 30 31 1 30 63 1 31 67 1 32 42 1 32 62 1 33 59 1 33 64 1 34 61 1 34 65 1 56 35 -1 36 45 1 36 57 1 37 44 1 37 58 1 38 55 1 38 56 1 57 39 -2 59 39 -2 58 40 -2 60 40 -2 41 61 1 41 68 1 44 47 1 45 51 1 46 68 1 46 69 1 47 48 1 48 53 1 49 50 1 49 52 1 50 55 1 51 60 1 52 56 1 53 58 1 54 57 1 54 60 1 59 62 1 61 69 1 62 66 1 63 64 1 63 66 1 64 65 1 65 67 1 67 69 1', '69 76 H 17.91 -11.13 H 11.24 -14.62 H 12.62 -12.22 H 14.00 -10.75 H 15.20 -12.22 H 16.07 -8.58 C 22.34 -6.35 C 20.94 -15.63 C 16.80 -13.19 C 17.01 -6.66 C 11.24 -10.37 C 15.20 -8.17 O 7.44 -14.24 O 24.85 -6.28 O 22.34 -18.06 O 20.94 -20.45 O 22.34 -0.76 O 24.85 -2.10 O 18.14 -15.63 O 19.95 -2.16 O 18.14 -20.45 O 14.00 -18.00 O 18.85 -7.11 C 24.85 -4.88 C 8.66 -11.89 C 21.16 -8.43 C 20.02 -6.35 C 9.96 -11.13 C 20.02 -9.18 C 12.62 -9.64 C 14.00 -8.89 C 9.96 -14.24 C 14.00 -13.45 C 16.58 -11.57 O 20.02 -4.96 O 14.70 -14.40 O 18.92 -16.81 O 22.44 -4.96 O 12.62 -15.56 O 16.80 -18.00 O 18.85 -9.93 C 8.66 -13.45 C 21.16 -7.11 C 20.24 -16.80 C 16.07 -14.40 C 17.47 -8.04 C 20.94 -18.06 C 20.24 -19.25 C 22.34 -2.16 C 23.65 -2.85 C 16.80 -15.56 C 21.16 -2.85 C 18.85 -19.25 C 14.70 -16.80 C 23.65 -4.24 C 21.16 -4.24 C 14.00 -15.56 C 18.14 -18.00 C 12.62 -14.24 C 16.07 -16.81 C 17.47 -10.37 C 11.24 -13.45 C 12.62 -11.13 C 14.00 -11.89 C 15.20 -11.13 C 11.24 -11.89 C 15.20 -9.64 C 18.85 -8.48 C 16.58 -9.18 61 1 -2 62 2 -2 63 3 -2 64 4 -1 65 5 -2 69 6 -2 43 7 -1 44 8 -2 45 9 -2 46 10 -2 66 11 -1 67 12 -1 13 42 2 14 24 1 47 15 -1 48 16 -2 49 17 -1 50 18 -2 51 19 -1 52 20 -2 53 21 -2 54 22 -1 68 23 -2 55 24 -1 25 28 1 25 42 1 26 29 1 26 43 1 27 35 1 27 43 1 28 66 1 68 29 -1 30 31 1 30 63 1 31 67 1 32 42 1 32 62 1 33 59 1 33 64 1 34 61 1 34 65 1 56 35 -1 36 45 1 36 57 1 37 44 1 37 58 1 38 55 1 38 56 1 57 39 -2 59 39 -2 58 40 -2 60 40 -2 41 61 1 41 68 1 44 47 1 45 51 1 46 68 1 46 69 1 47 48 1 48 53 1 49 50 1 49 52 1 50 55 1 51 60 1 52 56 1 53 58 1 54 57 1 54 60 1 59 62 1 61 69 1 62 66 1 63 64 1 63 66 1 64 65 1 65 67 1 67 69 1', '69 76 H 17.91 -11.13 H 11.24 -14.62 H 12.62 -12.22 H 14.00 -10.75 H 15.20 -12.22 H 16.07 -8.58 C:18 22.34 -6.35 C:19 20.94 -15.63 C:19 16.80 -13.19 C:16 17.01 -6.66 C:17 11.24 -10.37 C:13 15.20 -8.17 O 7.44 -14.24 O 24.85 -6.28 O 22.34 -18.06 O 20.94 -20.45 O 22.34 -0.76 O 24.85 -2.10 O 18.14 -15.63 O 19.95 -2.16 O 18.14 -20.45 O 14.00 -18.00 O 18.85 -7.11 C:63 24.85 -4.88 C:38 8.66 -11.89 C:28 21.16 -8.43 C:75 20.02 -6.35 C:39 9.96 -11.13 C:31 20.02 -9.18 C:21 12.62 -9.64 C:40 14.00 -8.89 C:40 9.96 -14.24 C:41 14.00 -13.45 C:32 16.58 -11.57 O 20.02 -4.96 O 14.70 -14.40 O 18.92 -16.81 O 22.44 -4.96 O 12.62 -15.56 O 16.80 -18.00 O 18.85 -9.93 C:211 8.66 -13.45 C:34 21.16 -7.11 C:70 20.24 -16.80 C:73 16.07 -14.40 C:41 17.47 -8.04 C:74 20.94 -18.06 C:73 20.24 -19.25 C:79 22.34 -2.16 C:72 23.65 -2.85 C:75 16.80 -15.56 C:75 21.16 -2.85 C:73 18.85 -19.25 C:76 14.70 -16.80 C:79 23.65 -4.24 C:105 21.16 -4.24 C:106 14.00 -15.56 C:103 18.14 -18.00 C:80 12.62 -14.24 C:84 16.07 -16.81 C:81 17.47 -10.37 C:52 11.24 -13.45 C:53 12.62 -11.13 C:35 14.00 -11.89 C:56 15.20 -11.13 C:37 11.24 -11.89 C:41 15.20 -9.64 C:113 18.85 -8.48 C:64 16.58 -9.18 61 1 -2 62 2 -2 63 3 -2 64 4 -1 65 5 -2 69 6 -2 43 7 -1 44 8 -2 45 9 -2 46 10 -2 66 11 -1 67 12 -1 13 42 2 14 24 1 47 15 -1 48 16 -2 49 17 -1 50 18 -2 51 19 -1 52 20 -2 53 21 -2 54 22 -1 68 23 -2 55 24 -1 25 28 1 25 42 1 26 29 1 26 43 1 27 35 1 27 43 1 28 66 1 68 29 -1 30 31 1 30 63 1 31 67 1 32 42 1 32 62 1 33 59 1 33 64 1 34 61 1 34 65 1 56 35 -1 36 45 1 36 57 1 37 44 1 37 58 1 38 55 1 38 56 1 57 39 -2 59 39 -2 58 40 -2 60 40 -2 41 61 1 41 68 1 44 47 1 45 51 1 46 68 1 46 69 1 47 48 1 48 53 1 49 50 1 49 52 1 50 55 1 51 60 1 52 56 1 53 58 1 54 57 1 54 60 1 59 62 1 61 69 1 62 66 1 63 64 1 63 66 1 64 65 1 65 67 1 67 69 1', 'C45H74O18', 902.518, 'P', 'ph59_459_3', 2832, '', '', '1', 1, NULL, NULL),
(10832, '', '', 'Steroids', 'Spirostanes', '', '[H][C@:16]68[CH2:15][C@@:14]5([H])[C@:8]4([H])[CH2:7][C@H:6](O[C@@H:201]2O[C@H:205]([CH3:206])[C@@H:204](O)[C@H:203](O[C@@H:301]1O[C@H:305]([CH3:306])[C@@H:304](O)[C@H:303](O)[C@@H:302]1O)[C@H:202]2O)[C@@:5]3([H])[CH2:4][C:3](=O)[CH2:2][CH2:1][C@:10]3([CH3:19])[C@@:9]4([H])[CH2:11][CH2:12][C@:13]5([CH3:18])[C@@:17]6([H])[C@H:20]([CH3:21])[C@@:22]7([CH2:23][CH2:24][C@H:25]([CH3:27])[CH2:26]O7)O8', '[H][C@]68C[C@@]5([H])[C@]4([H])C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]2O)[C@@]3([H])CC(=O)CC[C@]3(C)[C@@]4([H])CC[C@]5(C)[C@@]6([H])[C@H](C)[C@@]7(CC[C@H](C)CO7)O8', '[H][C@:81]68[CH2:32][C@@:56]5([H])[C@:34]4([H])[CH2:41][C@H:80](O[C@@H:106]2O[C@H:73]([CH3:19])[C@@H:75](O)[C@H:84](O[C@@H:103]1O[C@H:70]([CH3:19])[C@@H:74](O)[C@H:73](O)[C@@H:73]1O)[C@H:76]2O)[C@@:52]3([H])[CH2:40][C:211](=O)[CH2:38][CH2:39][C@:37]3([CH3:16])[C@@:53]4([H])[CH2:21][CH2:40][C@:41]5([CH3:13])[C@@:63]6([H])[C@H:43]([CH3:15])[C@@:110]7([CH2:26][CH2:26][C@H:28]([CH3:17])[CH2:65]O7)O8', '57 64 H 19.15 -8.28 H 12.48 -11.76 H 13.87 -9.36 H 15.25 -7.90 H 16.45 -9.36 H 17.32 -5.74 C:27 23.60 -3.50 C:306 22.19 -12.79 C:206 18.04 -10.33 C:21 18.25 -3.81 C:19 12.48 -7.53 C:18 16.45 -5.32 O 8.68 -11.38 O 23.60 -15.26 O 22.19 -17.63 O 19.38 -12.80 O 19.38 -17.60 O 15.25 -15.17 C:2 9.90 -9.04 C:24 22.41 -5.58 C:26 21.26 -3.50 C:1 11.20 -8.28 C:23 21.26 -6.34 C:11 13.87 -6.80 C:12 15.25 -6.05 C:4 11.20 -11.38 C:7 15.25 -10.59 C:15 17.83 -8.73 O 20.17 -4.26 O 20.10 -14.01 O 15.95 -11.54 O 13.87 -12.73 O 18.04 -15.19 O 20.10 -7.09 C:3 9.90 -10.59 C:25 22.41 -4.26 C:305 21.49 -14.02 C:205 17.32 -11.56 C:20 18.71 -5.19 C:304 22.19 -15.23 C:303 21.49 -16.41 C:204 18.04 -12.75 C:302 20.10 -16.40 C:202 15.95 -13.97 C:201 15.25 -12.75 C:301 19.38 -15.20 C:6 13.87 -11.38 C:203 17.32 -13.98 C:16 18.71 -7.53 C:5 12.48 -10.59 C:9 13.87 -8.28 C:8 15.25 -9.04 C:14 16.45 -8.28 C:10 12.48 -9.04 C:13 16.45 -6.80 C:17 17.83 -6.34 C:22 20.17 -5.74 49 1 -2 50 2 -2 51 3 -2 52 4 -1 53 5 -2 56 6 -2 36 7 -1 37 8 -2 38 9 -2 39 10 -2 54 11 -1 55 12 -1 13 35 2 40 14 -1 41 15 -2 42 16 -1 43 17 -2 44 18 -1 19 22 1 19 35 1 20 23 1 20 36 1 21 29 1 21 36 1 22 54 1 57 23 -1 24 25 1 24 51 1 25 55 1 26 35 1 26 50 1 27 47 1 27 52 1 28 49 1 28 53 1 57 29 -2 30 37 1 30 46 1 31 38 1 31 45 1 45 32 -2 47 32 -2 46 33 -2 48 33 -2 34 49 1 34 57 1 37 40 1 38 42 1 39 56 1 39 57 1 40 41 1 41 43 1 42 48 1 43 46 1 44 45 1 44 48 1 47 50 1 49 56 1 50 54 1 51 52 1 51 54 1 52 53 1 53 55 1 55 56 1', '57 64 H 19.15 -8.28 H 12.48 -11.76 H 13.87 -9.36 H 15.25 -7.90 H 16.45 -9.36 H 17.32 -5.74 C 23.60 -3.50 C 22.19 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