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
(4684, 'O-Methylcalaustralin', '', 'Flavonoids', 'Neoflavonoids', '', '[CH3:5001]O[c:5]3[c:6]1[C:6001](=O)[C@@H:6002]([CH3:6201])[C@H:6003]([CH3:6004])O[c:7]1[c:8]([CH2:8001][CH:8002]=[C:8003]([CH3:8004])[CH3:8301])[c:9]4o[c:2](=O)[cH:3][c:4]([c:101]2[cH:106][cH:105][cH:104][cH:103][cH:102]2)[c:10]34', 'COc3c1C(=O)[C@@H](C)[C@H](C)Oc1c(CC=C(C)C)c4oc(=O)cc(c2ccccc2)c34', '[CH3:63]O[c:162]3[c:112]1[C:192](=O)[C@@H:47]([CH3:10])[C@H:79]([CH3:20])O[c:158]1[c:115]([CH2:22][CH:121]=[C:133]([CH3:18])[CH3:26])[c:156]4o[c:159](=O)[cH:114][c:156]([c:139]2[cH:127][cH:127][cH:128][cH:127][cH:127]2)[c:108]34', '31 34 C:5001 14.33 -14.62 C:8004 15.50 -5.56 C:8301 17.94 -5.53 C:6004 10.71 -9.74 C:6201 10.69 -12.52 O 13.17 -13.93 O 20.40 -9.74 C:8002 16.74 -7.63 C:104 17.98 -16.75 C:105 16.76 -16.06 C:103 19.19 -16.06 C:106 16.76 -14.64 C:102 19.19 -14.64 C:3 19.19 -11.83 C:8001 15.54 -8.34 O 15.54 -13.93 O 13.14 -9.74 O 17.98 -9.74 C:8003 16.73 -6.24 C:6001 13.14 -12.53 C:101 17.98 -13.93 C:4 17.98 -12.53 C:7 14.34 -10.44 C:8 15.54 -9.74 C:5 15.54 -12.53 C:6 14.34 -11.83 C:2 19.19 -10.44 C:9 16.76 -10.44 C:10 16.76 -11.83 C:6003 11.92 -10.44 C:6002 11.91 -11.83 1 16 1 2 19 1 3 19 1 30 4 -2 31 5 -1 6 20 2 7 27 2 8 15 1 8 19 2 9 10 2 9 11 1 10 12 1 11 13 2 12 21 2 13 21 1 14 22 2 14 27 1 15 24 1 16 25 1 17 23 1 17 30 1 18 27 1 18 28 1 20 26 1 20 31 1 21 22 1 22 29 1 23 24 1 23 26 2 24 28 2 25 26 1 25 29 2 28 29 1 30 31 1', '31 34 C 14.33 -14.62 C 15.50 -5.56 C 17.94 -5.53 C 10.71 -9.74 C 10.69 -12.52 O 13.17 -13.93 O 20.40 -9.74 C 16.74 -7.63 C 17.98 -16.75 C 16.76 -16.06 C 19.19 -16.06 C 16.76 -14.64 C 19.19 -14.64 C 19.19 -11.83 C 15.54 -8.34 O 15.54 -13.93 O 13.14 -9.74 O 17.98 -9.74 C 16.73 -6.24 C 13.14 -12.53 C 17.98 -13.93 C 17.98 -12.53 C 14.34 -10.44 C 15.54 -9.74 C 15.54 -12.53 C 14.34 -11.83 C 19.19 -10.44 C 16.76 -10.44 C 16.76 -11.83 C 11.92 -10.44 C 11.91 -11.83 1 16 1 2 19 1 3 19 1 30 4 -2 31 5 -1 6 20 2 7 27 2 8 15 1 8 19 2 9 10 2 9 11 1 10 12 1 11 13 2 12 21 2 13 21 1 14 22 2 14 27 1 15 24 1 16 25 1 17 23 1 17 30 1 18 27 1 18 28 1 20 26 1 20 31 1 21 22 1 22 29 1 23 24 1 23 26 2 24 28 2 25 26 1 25 29 2 28 29 1 30 31 1', '31 34 C:63 14.33 -14.62 C:18 15.50 -5.56 C:26 17.94 -5.53 C:20 10.71 -9.74 C:10 10.69 -12.52 O 13.17 -13.93 O 20.40 -9.74 C:121 16.74 -7.63 C:128 17.98 -16.75 C:127 16.76 -16.06 C:127 19.19 -16.06 C:127 16.76 -14.64 C:127 19.19 -14.64 C:114 19.19 -11.83 C:22 15.54 -8.34 O 15.54 -13.93 O 13.14 -9.74 O 17.98 -9.74 C:133 16.73 -6.24 C:192 13.14 -12.53 C:139 17.98 -13.93 C:156 17.98 -12.53 C:158 14.34 -10.44 C:115 15.54 -9.74 C:162 15.54 -12.53 C:112 14.34 -11.83 C:159 19.19 -10.44 C:156 16.76 -10.44 C:108 16.76 -11.83 C:79 11.92 -10.44 C:47 11.91 -11.83 1 16 1 2 19 1 3 19 1 30 4 -2 31 5 -1 6 20 2 7 27 2 8 15 1 8 19 2 9 10 2 9 11 1 10 12 1 11 13 2 12 21 2 13 21 1 14 22 2 14 27 1 15 24 1 16 25 1 17 23 1 17 30 1 18 27 1 18 28 1 20 26 1 20 31 1 21 22 1 22 29 1 23 24 1 23 26 2 24 28 2 25 26 1 25 29 2 28 29 1 30 31 1', 'C26H26O5', 418.275, 'C', '106', 300, '', '', '3', 1, NULL, NULL),
(4685, '8-O-Methylexostemin', '', 'Flavonoids', 'Neoflavonoids', '', '[CH3:104001]O[c:104]3[cH:103][cH:102][c:101]([c:4]1[cH:3][c:2](=O)o[c:9]2[c:8](O[CH3:8001])[c:7](O[CH3:7001])[cH:6][c:5](O[CH3:5001])[c:10]12)[cH:106][cH:105]3', 'COc3ccc(c1cc(=O)oc2c(OC)c(OC)cc(OC)c12)cc3', '[CH3:9999]O[c:9999]3[cH:9999][cH:9999][c:9999]([c:9999]1[cH:9999][c:9999](=O)o[c:9999]2[c:9999](O[CH3:9999])[c:9999](O[CH3:9999])[cH:9999][c:9999](O[CH3:9999])[c:9999]12)[cH:9999][cH:9999]3', '25 27 C:104001 18.59 -13.69 C:7001 11.31 -5.29 O 19.79 -4.59 C:106 16.16 -9.49 C:105 16.16 -10.89 C:102 18.58 -9.49 C:3 18.58 -6.69 C:5 14.94 -7.39 C:8 14.94 -4.59 O 17.37 -12.99 O 12.52 -4.59 O 17.37 -4.59 C:103 18.58 -10.89 C:6 13.73 -6.69 C:101 17.37 -8.79 C:104 17.37 -11.59 C:7 13.73 -5.29 C:4 17.37 -7.39 C:2 18.58 -5.29 C:9 16.16 -5.29 C:10 16.16 -6.69 O 14.93 -8.79 C:5001 13.71 -9.48 O 14.93 -3.19 C:8001 16.14 -2.48 1 10 1 2 11 1 3 19 2 4 5 1 4 15 2 5 16 2 6 13 2 6 15 1 7 18 2 7 19 1 8 14 1 8 21 2 9 17 1 9 20 2 10 16 1 11 17 1 12 19 1 12 20 1 13 16 1 14 17 2 15 18 1 18 21 1 20 21 1 8 22 1 22 23 1 9 24 1 24 25 1', '25 27 C 18.59 -13.69 C 11.31 -5.29 O 19.79 -4.59 C 16.16 -9.49 C 16.16 -10.89 C 18.58 -9.49 C 18.58 -6.69 C 14.94 -7.39 C 14.94 -4.59 O 17.37 -12.99 O 12.52 -4.59 O 17.37 -4.59 C 18.58 -10.89 C 13.73 -6.69 C 17.37 -8.79 C 17.37 -11.59 C 13.73 -5.29 C 17.37 -7.39 C 18.58 -5.29 C 16.16 -5.29 C 16.16 -6.69 O 14.93 -8.79 C 13.71 -9.48 O 14.93 -3.19 C 16.14 -2.48 1 10 1 2 11 1 3 19 2 4 5 1 4 15 2 5 16 2 6 13 2 6 15 1 7 18 2 7 19 1 8 14 1 8 21 2 9 17 1 9 20 2 10 16 1 11 17 1 12 19 1 12 20 1 13 16 1 14 17 2 15 18 1 18 21 1 20 21 1 8 22 1 22 23 1 9 24 1 24 25 1', '25 27 C 18.59 -13.69 C 11.31 -5.29 O 19.79 -4.59 C 16.16 -9.49 C 16.16 -10.89 C 18.58 -9.49 C 18.58 -6.69 C 14.94 -7.39 C 14.94 -4.59 O 17.37 -12.99 O 12.52 -4.59 O 17.37 -4.59 C 18.58 -10.89 C 13.73 -6.69 C 17.37 -8.79 C 17.37 -11.59 C 13.73 -5.29 C 17.37 -7.39 C 18.58 -5.29 C 16.16 -5.29 C 16.16 -6.69 O 14.93 -8.79 C 13.71 -9.48 O 14.93 -3.19 C 16.14 -2.48 1 10 1 2 11 1 3 19 2 4 5 1 4 15 2 5 16 2 6 13 2 6 15 1 7 18 2 7 19 1 8 14 1 8 21 2 9 17 1 9 20 2 10 16 1 11 17 1 12 19 1 12 20 1 13 16 1 14 17 2 15 18 1 18 21 1 20 21 1 8 22 1 22 23 1 9 24 1 24 25 1', 'C19H18O6', 342.2, '', '107', 579, '', '', '3', 1, NULL, NULL),
(4686, '', '7-Methoxy-4'',5''-dihydroxy-4-phenyl-5,2''-oxidocoumarin', 'Flavonoids', 'Neoflavonoids', '', '[CH3:7001]O[c:7]2[cH:8][c:9]3o[c:2](=O)[cH:3][c:4]4[c:101]1[cH:106][c:105](O)[c:104](O)[cH:103][c:102]1o[c:5]([cH:6]2)[c:10]34', 'COc2cc3oc(=O)cc4c1cc(O)c(O)cc1oc(c2)c34', '[CH3:9999]O[c:9999]2[cH:9999][c:9999]3o[c:9999](=O)[cH:9999][c:9999]4[c:9999]1[cH:9999][c:9999](O)[c:9999](O)[cH:9999][c:9999]1o[c:9999]([cH:9999]2)[c:9999]34', '22 25 C:7001 11.31 -7.64 O 19.79 -6.94 O 17.37 -15.34 O 19.79 -13.94 C:8 14.94 -6.94 C:6 13.73 -9.04 C:103 16.16 -13.24 C:106 18.58 -11.84 C:3 18.58 -9.04 O 12.52 -6.94 O 17.37 -6.94 O 14.93 -11.14 C:7 13.73 -7.64 C:104 17.37 -13.94 C:105 18.58 -13.24 C:2 18.58 -7.64 C:9 16.16 -7.64 C:102 16.16 -11.84 C:5 14.94 -9.74 C:101 17.37 -11.14 C:4 17.37 -9.74 C:10 16.16 -9.04 1 10 1 2 16 2 3 14 1 4 15 1 5 13 1 5 17 2 6 13 2 6 19 1 7 14 2 7 18 1 8 15 2 8 20 1 9 16 1 9 21 2 10 13 1 11 16 1 11 17 1 12 18 1 12 19 1 14 15 1 17 22 1 18 20 2 19 22 2 20 21 1 21 22 1', '22 25 C 11.31 -7.64 O 19.79 -6.94 O 17.37 -15.34 O 19.79 -13.94 C 14.94 -6.94 C 13.73 -9.04 C 16.16 -13.24 C 18.58 -11.84 C 18.58 -9.04 O 12.52 -6.94 O 17.37 -6.94 O 14.93 -11.14 C 13.73 -7.64 C 17.37 -13.94 C 18.58 -13.24 C 18.58 -7.64 C 16.16 -7.64 C 16.16 -11.84 C 14.94 -9.74 C 17.37 -11.14 C 17.37 -9.74 C 16.16 -9.04 1 10 1 2 16 2 3 14 1 4 15 1 5 13 1 5 17 2 6 13 2 6 19 1 7 14 2 7 18 1 8 15 2 8 20 1 9 16 1 9 21 2 10 13 1 11 16 1 11 17 1 12 18 1 12 19 1 14 15 1 17 22 1 18 20 2 19 22 2 20 21 1 21 22 1', '22 25 C 11.31 -7.64 O 19.79 -6.94 O 17.37 -15.34 O 19.79 -13.94 C 14.94 -6.94 C 13.73 -9.04 C 16.16 -13.24 C 18.58 -11.84 C 18.58 -9.04 O 12.52 -6.94 O 17.37 -6.94 O 14.93 -11.14 C 13.73 -7.64 C 17.37 -13.94 C 18.58 -13.24 C 18.58 -7.64 C 16.16 -7.64 C 16.16 -11.84 C 14.94 -9.74 C 17.37 -11.14 C 17.37 -9.74 C 16.16 -9.04 1 10 1 2 16 2 3 14 1 4 15 1 5 13 1 5 17 2 6 13 2 6 19 1 7 14 2 7 18 1 8 15 2 8 20 1 9 16 1 9 21 2 10 13 1 11 16 1 11 17 1 12 18 1 12 19 1 14 15 1 17 22 1 18 20 2 19 22 2 20 21 1 21 22 1', 'C16H10O6', 298.168, '', '108', 1872, '', '', '3', 1, NULL, NULL),
(4687, '12-Methoxyinophyllum P', '', 'Flavonoids', 'Neoflavonoids', '', '[CH3:8101]O[C@@H:8001]1[c:8]4[c:7](O[C@@H:8003]([CH3:8004])[C@@H:8002]1[CH3:8201])[c:6]2[CH:6001]=[CH:6002][C:6003]([CH3:6301])([CH3:6004])O[c:5]2[c:10]5[c:4]([c:101]3[cH:102][cH:103][cH:104][cH:105][cH:106]3)[cH:3][c:2](=O)o[c:9]45', 'CO[C@@H]1c4c(O[C@@H](C)[C@@H]1C)c2C=CC(C)(C)Oc2c5c(c3ccccc3)cc(=O)oc45', '[CH3:59]O[C@@H:74]1[c:105]4[c:154](O[C@@H:71]([CH3:19])[C@@H:39]1[CH3:13])[c:106]2[CH:116]=[CH:127][C:77]([CH3:27])([CH3:27])O[c:151]2[c:103]5[c:156]([c:140]3[cH:128][cH:127][cH:127][cH:127][cH:128]3)[cH:112][c:161](=O)o[c:154]45', '31 35 C:6004 14.94 -11.94 C:6301 12.51 -11.92 O 19.83 -6.32 C:6001 12.54 -9.12 C:6002 12.52 -10.52 C:104 17.40 -13.30 C:105 16.19 -12.60 C:103 18.60 -12.60 C:106 16.19 -11.21 C:102 18.60 -11.21 C:3 18.60 -8.43 O 14.95 -10.54 O 17.40 -6.32 C:8001 14.95 -4.92 C:101 17.40 -10.51 C:7 13.76 -7.02 C:6 13.76 -8.43 C:4 17.40 -9.13 C:5 14.95 -9.13 C:8 14.95 -6.32 C:2 18.60 -7.02 C:9 16.19 -7.02 C:10 16.19 -8.43 C:6003 13.73 -11.23 C:8002 13.73 -4.23 C:8003 12.53 -4.94 O 12.54 -6.34 C:8004 11.31 -4.24 C:8201 13.71 -2.83 O 16.16 -4.21 C:8101 17.38 -4.91 1 24 1 2 24 1 3 21 2 4 5 2 4 17 1 5 24 1 6 7 2 6 8 1 7 9 1 8 10 2 9 15 2 10 15 1 11 18 2 11 21 1 12 19 1 12 24 1 13 21 1 13 22 1 14 20 1 15 18 1 16 17 2 16 20 1 17 19 1 18 23 1 19 23 2 20 22 2 22 23 1 25 26 1 26 27 1 14 25 1 16 27 1 26 28 -1 25 29 -2 14 30 -2 30 31 1', '31 35 C 14.94 -11.94 C 12.51 -11.92 O 19.83 -6.32 C 12.54 -9.12 C 12.52 -10.52 C 17.40 -13.30 C 16.19 -12.60 C 18.60 -12.60 C 16.19 -11.21 C 18.60 -11.21 C 18.60 -8.43 O 14.95 -10.54 O 17.40 -6.32 C 14.95 -4.92 C 17.40 -10.51 C 13.76 -7.02 C 13.76 -8.43 C 17.40 -9.13 C 14.95 -9.13 C 14.95 -6.32 C 18.60 -7.02 C 16.19 -7.02 C 16.19 -8.43 C 13.73 -11.23 C 13.73 -4.23 C 12.53 -4.94 O 12.54 -6.34 C 11.31 -4.24 C 13.71 -2.83 O 16.16 -4.21 C 17.38 -4.91 1 24 1 2 24 1 3 21 2 4 5 2 4 17 1 5 24 1 6 7 2 6 8 1 7 9 1 8 10 2 9 15 2 10 15 1 11 18 2 11 21 1 12 19 1 12 24 1 13 21 1 13 22 1 14 20 1 15 18 1 16 17 2 16 20 1 17 19 1 18 23 1 19 23 2 20 22 2 22 23 1 25 26 1 26 27 1 14 25 1 16 27 1 26 28 -1 25 29 -2 14 30 -2 30 31 1', '31 35 C:27 14.94 -11.94 C:27 12.51 -11.92 O 19.83 -6.32 C:116 12.54 -9.12 C:127 12.52 -10.52 C:127 17.40 -13.30 C:127 16.19 -12.60 C:127 18.60 -12.60 C:128 16.19 -11.21 C:128 18.60 -11.21 C:112 18.60 -8.43 O 14.95 -10.54 O 17.40 -6.32 C:74 14.95 -4.92 C:140 17.40 -10.51 C:154 13.76 -7.02 C:106 13.76 -8.43 C:156 17.40 -9.13 C:151 14.95 -9.13 C:105 14.95 -6.32 C:161 18.60 -7.02 C:154 16.19 -7.02 C:103 16.19 -8.43 C:77 13.73 -11.23 C:39 13.73 -4.23 C:71 12.53 -4.94 O 12.54 -6.34 C:19 11.31 -4.24 C:13 13.71 -2.83 O 16.16 -4.21 C:59 17.38 -4.91 1 24 1 2 24 1 3 21 2 4 5 2 4 17 1 5 24 1 6 7 2 6 8 1 7 9 1 8 10 2 9 15 2 10 15 1 11 18 2 11 21 1 12 19 1 12 24 1 13 21 1 13 22 1 14 20 1 15 18 1 16 17 2 16 20 1 17 19 1 18 23 1 19 23 2 20 22 2 22 23 1 25 26 1 26 27 1 14 25 1 16 27 1 26 28 -1 25 29 -2 14 30 -2 30 31 1', 'C26H26O5', 418.275, 'C', '109', 298, '', '', '3', 1, NULL, NULL),
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(4703, '', '7,4'',5''-Trihydroxy-4-phenyl-5,2''-oxidocoumarin', 'Flavonoids', 'Neoflavonoids', '', 'O=[c:2]2[cH:3][c:4]4[c:101]1[cH:106][c:105](O)[c:104](O)[cH:103][c:102]1o[c:5]3[cH:6][c:7](O)[cH:8][c:9](o2)[c:10]34', 'O=c2cc4c1cc(O)c(O)cc1oc3cc(O)cc(o2)c34', 'O=[c:9999]2[cH:9999][c:9999]4[c:9999]1[cH:9999][c:9999](O)[c:9999](O)[cH:9999][c:9999]1o[c:9999]3[cH:9999][c:9999](O)[cH:9999][c:9999](o2)[c:9999]34', '21 24 O 19.19 -7.00 O 11.90 -6.97 O 16.76 -15.36 O 19.18 -13.94 C:8 14.30 -7.00 C:6 13.10 -9.10 C:103 15.54 -13.25 C:106 17.96 -11.88 C:3 17.96 -9.10 O 16.76 -7.00 O 14.26 -11.19 C:7 13.10 -7.69 C:104 16.76 -13.96 C:105 17.96 -13.25 C:2 17.96 -7.69 C:102 15.54 -11.88 C:9 15.54 -7.69 C:5 14.30 -9.79 C:101 16.76 -11.18 C:4 16.76 -9.79 C:10 15.54 -9.10 1 15 2 2 12 1 3 13 1 4 14 1 5 12 1 5 17 2 6 12 2 6 18 1 7 13 2 7 16 1 8 14 2 8 19 1 9 15 1 9 20 2 10 15 1 10 17 1 11 16 1 11 18 1 13 14 1 16 19 2 17 21 1 18 21 2 19 20 1 20 21 1', '21 24 O 19.19 -7.00 O 11.90 -6.97 O 16.76 -15.36 O 19.18 -13.94 C 14.30 -7.00 C 13.10 -9.10 C 15.54 -13.25 C 17.96 -11.88 C 17.96 -9.10 O 16.76 -7.00 O 14.26 -11.19 C 13.10 -7.69 C 16.76 -13.96 C 17.96 -13.25 C 17.96 -7.69 C 15.54 -11.88 C 15.54 -7.69 C 14.30 -9.79 C 16.76 -11.18 C 16.76 -9.79 C 15.54 -9.10 1 15 2 2 12 1 3 13 1 4 14 1 5 12 1 5 17 2 6 12 2 6 18 1 7 13 2 7 16 1 8 14 2 8 19 1 9 15 1 9 20 2 10 15 1 10 17 1 11 16 1 11 18 1 13 14 1 16 19 2 17 21 1 18 21 2 19 20 1 20 21 1', '21 24 O 19.19 -7.00 O 11.90 -6.97 O 16.76 -15.36 O 19.18 -13.94 C 14.30 -7.00 C 13.10 -9.10 C 15.54 -13.25 C 17.96 -11.88 C 17.96 -9.10 O 16.76 -7.00 O 14.26 -11.19 C 13.10 -7.69 C 16.76 -13.96 C 17.96 -13.25 C 17.96 -7.69 C 15.54 -11.88 C 15.54 -7.69 C 14.30 -9.79 C 16.76 -11.18 C 16.76 -9.79 C 15.54 -9.10 1 15 2 2 12 1 3 13 1 4 14 1 5 12 1 5 17 2 6 12 2 6 18 1 7 13 2 7 16 1 8 14 2 8 19 1 9 15 1 9 20 2 10 15 1 10 17 1 11 16 1 11 18 1 13 14 1 16 19 2 17 21 1 18 21 2 19 20 1 20 21 1', 'C15H8O6', 284.157, '', '125', 1479, '', '', '3', 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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(4716, '', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:103002][C:103001](=O)O[CH:103]([C:104](=O)O)[CH:102](O[C:9](=O)[CH:8]=[CH:7][c:1]1[cH:6][cH:5][c:4](O)[cH:3][cH:2]1)[C:101](=O)O', 'CC(=O)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)cc1)C(=O)O', '[CH3:172][C:21](=O)O[CH:74]([C:171](=O)O)[CH:73](O[C:168](=O)[CH:114]=[CH:148][c:127]1[cH:131][cH:117][c:161](O)[cH:117][cH:131]1)[C:170](=O)O', '24 24 O 16.17 -5.60 O 22.23 -7.70 O 17.38 -4.90 O 21.02 -5.60 O 19.81 -4.90 O 8.89 -9.80 C:8 14.96 -7.70 C:7 13.74 -7.00 C:3 10.11 -7.70 C:5 11.32 -9.80 C:2 11.32 -7.00 C:6 12.53 -9.10 O 17.38 -7.70 C:9 16.17 -7.00 C:104 21.02 -7.00 C:101 18.59 -5.60 C:4 10.11 -9.10 C:1 12.53 -7.70 C:103 19.81 -7.70 C:102 18.59 -7.00 O 19.82 -9.10 C:103001 21.03 -9.79 O 21.04 -11.19 C:103002 22.24 -9.09 1 14 2 2 15 2 3 16 2 4 15 1 5 16 1 6 17 1 7 8 2 7 14 1 8 18 1 9 11 1 9 17 2 10 12 2 10 17 1 11 18 2 12 18 1 13 14 1 13 20 1 15 19 1 16 20 1 19 20 1 19 21 1 21 22 1 22 23 2 22 24 1', '24 24 O 16.17 -5.60 O 22.23 -7.70 O 17.38 -4.90 O 21.02 -5.60 O 19.81 -4.90 O 8.89 -9.80 C 14.96 -7.70 C 13.74 -7.00 C 10.11 -7.70 C 11.32 -9.80 C 11.32 -7.00 C 12.53 -9.10 O 17.38 -7.70 C 16.17 -7.00 C 21.02 -7.00 C 18.59 -5.60 C 10.11 -9.10 C 12.53 -7.70 C 19.81 -7.70 C 18.59 -7.00 O 19.82 -9.10 C 21.03 -9.79 O 21.04 -11.19 C 22.24 -9.09 1 14 2 2 15 2 3 16 2 4 15 1 5 16 1 6 17 1 7 8 2 7 14 1 8 18 1 9 11 1 9 17 2 10 12 2 10 17 1 11 18 2 12 18 1 13 14 1 13 20 1 15 19 1 16 20 1 19 20 1 19 21 1 21 22 1 22 23 2 22 24 1', '24 24 O 16.17 -5.60 O 22.23 -7.70 O 17.38 -4.90 O 21.02 -5.60 O 19.81 -4.90 O 8.89 -9.80 C:114 14.96 -7.70 C:148 13.74 -7.00 C:117 10.11 -7.70 C:117 11.32 -9.80 C:131 11.32 -7.00 C:131 12.53 -9.10 O 17.38 -7.70 C:168 16.17 -7.00 C:171 21.02 -7.00 C:170 18.59 -5.60 C:161 10.11 -9.10 C:127 12.53 -7.70 C:74 19.81 -7.70 C:73 18.59 -7.00 O 19.82 -9.10 C:21 21.03 -9.79 O 21.04 -11.19 C:172 22.24 -9.09 1 14 2 2 15 2 3 16 2 4 15 1 5 16 1 6 17 1 7 8 2 7 14 1 8 18 1 9 11 1 9 17 2 10 12 2 10 17 1 11 18 2 12 18 1 13 14 1 13 20 1 15 19 1 16 20 1 19 20 1 19 21 1 21 22 1 22 23 2 22 24 1', 'C15H14O9', 338.155, 'M', 'ph_58_143_7', 200, '', '', '1', 1, NULL, NULL),
(4717, 'Glepidotin D', '', 'Aromatics', 'Stilbenes', '', '[CH3:3004][C:3003]([CH3:3005])=[CH:3002][CH2:3001]O[c:3]2[cH:4][c:5]([CH2:5001][CH2:5002][c:5003]1[cH:5008][cH:5007][cH:5006][c:5005](O)[cH:5004]1)[cH:6][c:1](O)[c:2]2[CH2:2001][CH:2002]=[C:2003]([CH3:2005])[CH3:2004]', 'CC(C)=CCOc2cc(CCc1cccc(O)c1)cc(O)c2CC=C(C)C', '[CH3:26][C:137]([CH3:18])=[CH:120][CH2:65]O[c:157]2[cH:105][c:141]([CH2:38][CH2:37][c:144]1[cH:121][cH:130][cH:115][c:156](O)[cH:113]1)[cH:109][c:155](O)[c:113]2[CH2:22][CH:122]=[C:134]([CH3:26])[CH3:18]', '27 28 C:3005 11.84 -11.93 C:3004 13.05 -14.03 C:2004 20.31 -9.83 C:2005 21.53 -7.71 O 9.40 -2.12 O 17.89 -5.62 C:3002 14.26 -11.93 C:2002 19.10 -7.71 C:5007 8.19 -5.62 C:5006 8.19 -4.22 C:5008 9.40 -6.31 C:5004 10.61 -4.22 C:6 15.47 -5.62 C:4 14.26 -7.71 C:3001 14.26 -10.53 C:2001 17.89 -8.43 C:5002 11.84 -6.31 C:5001 13.05 -5.62 O 15.47 -9.83 C:3003 13.05 -12.63 C:2003 20.31 -8.43 C:5005 9.40 -3.52 C:1 16.69 -6.31 C:5003 10.61 -5.62 C:5 14.26 -6.31 C:3 15.47 -8.43 C:2 16.69 -7.71 1 20 1 2 20 1 3 21 1 4 21 1 5 22 1 6 23 1 7 15 1 7 20 2 8 16 1 8 21 2 9 10 2 9 11 1 10 22 1 11 24 2 12 22 2 12 24 1 13 23 2 13 25 1 14 25 2 14 26 1 15 19 1 16 27 1 17 18 1 17 24 1 18 25 1 19 26 1 23 27 1 26 27 2', '27 28 C 11.84 -11.93 C 13.05 -14.03 C 20.31 -9.83 C 21.53 -7.71 O 9.40 -2.12 O 17.89 -5.62 C 14.26 -11.93 C 19.10 -7.71 C 8.19 -5.62 C 8.19 -4.22 C 9.40 -6.31 C 10.61 -4.22 C 15.47 -5.62 C 14.26 -7.71 C 14.26 -10.53 C 17.89 -8.43 C 11.84 -6.31 C 13.05 -5.62 O 15.47 -9.83 C 13.05 -12.63 C 20.31 -8.43 C 9.40 -3.52 C 16.69 -6.31 C 10.61 -5.62 C 14.26 -6.31 C 15.47 -8.43 C 16.69 -7.71 1 20 1 2 20 1 3 21 1 4 21 1 5 22 1 6 23 1 7 15 1 7 20 2 8 16 1 8 21 2 9 10 2 9 11 1 10 22 1 11 24 2 12 22 2 12 24 1 13 23 2 13 25 1 14 25 2 14 26 1 15 19 1 16 27 1 17 18 1 17 24 1 18 25 1 19 26 1 23 27 1 26 27 2', '27 28 C:18 11.84 -11.93 C:26 13.05 -14.03 C:18 20.31 -9.83 C:26 21.53 -7.71 O 9.40 -2.12 O 17.89 -5.62 C:120 14.26 -11.93 C:122 19.10 -7.71 C:130 8.19 -5.62 C:115 8.19 -4.22 C:121 9.40 -6.31 C:113 10.61 -4.22 C:109 15.47 -5.62 C:105 14.26 -7.71 C:65 14.26 -10.53 C:22 17.89 -8.43 C:37 11.84 -6.31 C:38 13.05 -5.62 O 15.47 -9.83 C:137 13.05 -12.63 C:134 20.31 -8.43 C:156 9.40 -3.52 C:155 16.69 -6.31 C:144 10.61 -5.62 C:141 14.26 -6.31 C:157 15.47 -8.43 C:113 16.69 -7.71 1 20 1 2 20 1 3 21 1 4 21 1 5 22 1 6 23 1 7 15 1 7 20 2 8 16 1 8 21 2 9 10 2 9 11 1 10 22 1 11 24 2 12 22 2 12 24 1 13 23 2 13 25 1 14 25 2 14 26 1 15 19 1 16 27 1 17 18 1 17 24 1 18 25 1 19 26 1 23 27 1 26 27 2', 'C24H30O3', 366.255, 'C', 'ph_58_153_1', 1442, '', '', '1', 1, NULL, NULL),
(4718, 'Glepidotin B', 'Flavonolglepidotin B', 'Flavonoids', 'Flavonoids', 'Flavanonols', '[CH3:8004][C:8003]([CH3:8005])=[CH:8002][CH2:8001][c:8]2[c:7](O)[cH:6][c:5](O)[c:10]3[C:4](=O)[C@H:3](O)[C@@H:2]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)O[c:9]23', 'CC(C)=CCc2c(O)cc(O)c3C(=O)[C@H](O)[C@@H](c1ccccc1)Oc23', '[CH3:18][C:121]([CH3:21])=[CH:136][CH2:26][c:96]2[c:161](O)[cH:108][c:165](O)[c:101]3[C:196](=O)[C@H:83](O)[C@@H:73]([c:136]1[cH:128][cH:128][cH:129][cH:128][cH:128]1)O[c:161]23', '25 27 C:8005 10.74 -3.86 C:8004 13.16 -3.86 O 15.59 -12.26 O 10.74 -8.06 O 13.16 -12.26 O 18.01 -10.86 C:8002 11.95 -5.96 C:104 20.44 -6.66 C:103 19.23 -5.96 C:105 20.44 -8.06 C:102 18.01 -6.66 C:106 19.23 -8.76 C:6 11.95 -10.16 C:8001 13.16 -6.66 O 15.59 -8.06 C:8003 11.95 -4.56 C:4 15.59 -10.86 C:7 11.95 -8.76 C:5 13.16 -10.86 C:101 18.01 -8.06 C:8 13.16 -8.06 C:9 14.38 -8.76 C:10 14.38 -10.16 C:3 16.80 -10.16 C:2 16.80 -8.76 1 16 1 2 16 1 3 17 2 4 18 1 5 19 1 24 6 -1 7 14 1 7 16 2 8 9 1 8 10 2 9 11 2 10 12 1 11 20 1 12 20 2 13 18 2 13 19 1 14 21 1 15 22 1 15 25 1 17 23 1 17 24 1 18 21 1 19 23 2 25 20 -2 21 22 2 22 23 1 24 25 1', '25 27 C 10.74 -3.86 C 13.16 -3.86 O 15.59 -12.26 O 10.74 -8.06 O 13.16 -12.26 O 18.01 -10.86 C 11.95 -5.96 C 20.44 -6.66 C 19.23 -5.96 C 20.44 -8.06 C 18.01 -6.66 C 19.23 -8.76 C 11.95 -10.16 C 13.16 -6.66 O 15.59 -8.06 C 11.95 -4.56 C 15.59 -10.86 C 11.95 -8.76 C 13.16 -10.86 C 18.01 -8.06 C 13.16 -8.06 C 14.38 -8.76 C 14.38 -10.16 C 16.80 -10.16 C 16.80 -8.76 1 16 1 2 16 1 3 17 2 4 18 1 5 19 1 24 6 -1 7 14 1 7 16 2 8 9 1 8 10 2 9 11 2 10 12 1 11 20 1 12 20 2 13 18 2 13 19 1 14 21 1 15 22 1 15 25 1 17 23 1 17 24 1 18 21 1 19 23 2 25 20 -2 21 22 2 22 23 1 24 25 1', '25 27 C:21 10.74 -3.86 C:18 13.16 -3.86 O 15.59 -12.26 O 10.74 -8.06 O 13.16 -12.26 O 18.01 -10.86 C:136 11.95 -5.96 C:129 20.44 -6.66 C:128 19.23 -5.96 C:128 20.44 -8.06 C:128 18.01 -6.66 C:128 19.23 -8.76 C:108 11.95 -10.16 C:26 13.16 -6.66 O 15.59 -8.06 C:121 11.95 -4.56 C:196 15.59 -10.86 C:161 11.95 -8.76 C:165 13.16 -10.86 C:136 18.01 -8.06 C:96 13.16 -8.06 C:161 14.38 -8.76 C:101 14.38 -10.16 C:83 16.80 -10.16 C:73 16.80 -8.76 1 16 1 2 16 1 3 17 2 4 18 1 5 19 1 24 6 -1 7 14 1 7 16 2 8 9 1 8 10 2 9 11 2 10 12 1 11 20 1 12 20 2 13 18 2 13 19 1 14 21 1 15 22 1 15 25 1 17 23 1 17 24 1 18 21 1 19 23 2 25 20 -2 21 22 2 22 23 1 24 25 1', 'C20H20O5', 340.211, 'C', 'ph58_153_2', 1442, '', '', '3', 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
(4719, 'isovitexin 2''''-O-(6''''''-(E)-p-coumaroyl)glucoside-4''-O-glucoside', '', 'Flavonoids', 'Flavonoids', 'Flavones', 'O=[C:206001]([CH:206002]=[CH:206003][c:206004]1[cH:206005][cH:206006][c:206007](O)[cH:206008][cH:206009]1)O[CH2:306][C@H:305]7O[C@@H:301](O[C@@H:202]2[C@@H:203](O)[C@H:204](O)[C@@H:205]([CH2:206]O)O[C@H:201]2[c:6]6[cH:7][cH:8][c:9]5o[c:2]([c:101]4[cH:106][cH:105][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)[cH:103][cH:102]4)[cH:3][c:4](=O)[c:10]5[cH:5]6)[C@H:302](O)[C@@H:303](O)[C@@H:304]7O', 'O=C(C=Cc1ccc(O)cc1)OC[C@H]7O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c6ccc5oc(c4ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc4)cc(=O)c5c6)[C@H](O)[C@@H](O)[C@@H]7O', 'O=[C:166]([CH:114]=[CH:144][c:125]1[cH:130][cH:116][c:160](O)[cH:116][cH:130]1)O[CH2:62][C@H:73]7O[C@@H:105](O[C@@H:81]2[C@@H:78](O)[C@H:70](O)[C@@H:81]([CH2:61]O)O[C@H:71]2[c:108]6[cH:164][cH:93][c:157]5o[c:163]([c:124]4[cH:128][cH:117][c:160](O[C@@H:100]3O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:76](O)[C@H:73]3O)[cH:117][cH:128]4)[cH:104][c:182](=O)[c:103]5[cH:161]6)[C@H:74](O)[C@@H:76](O)[C@@H:69]7O', '62 68 O 8.76 -15.04 O 17.28 -8.75 O 24.54 -7.35 O 8.79 -5.23 O 1.48 -10.83 O 28.18 -2.45 O 16.03 -13.66 O 28.18 -5.25 O 13.62 -15.04 O 8.78 -9.43 O 25.75 -1.05 O 16.04 -10.86 O 11.20 -10.84 C:206002 7.54 -12.94 C:206003 6.33 -13.64 C:206008 2.69 -12.93 C:206006 3.91 -10.84 C:206009 3.90 -13.64 C:206005 5.12 -11.54 C:103 20.91 -2.45 C:105 22.12 -4.54 C:102 19.69 -3.15 C:106 20.91 -5.24 C:7 13.64 -5.24 C:8 14.86 -4.54 C:3 18.48 -6.64 C:5 14.86 -7.35 C:406 25.76 -6.65 C:206 8.79 -6.63 C:306 11.19 -13.64 O 9.98 -12.94 O 23.33 -2.45 O 24.54 -4.55 O 12.41 -11.54 O 11.21 -6.64 O 13.63 -9.44 O 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52 57 1 53 59 1 54 60 1 55 62 1 61 62 1', 'C42H46O20', 870.437, 'D', 'ph_58_167_7', 12, 'la numeraciÛn que pone en la pag168 no encaja con la de la tabla tal vez, la estruc esta numerada como pone en la pag 168', '', '1', 1, NULL, NULL),
(4720, '', '2-Hydroxy-2,4-dimethyl-3(2H)-benzofuranone', 'Benzofuranoids', '', '', '[CH3:9][c:4]1[cH:5][cH:6][cH:7][c:11]2O[C:2]([CH3:8])(O)[C:3](=O)[c:10]12', 'Cc1cccc2OC(C)(O)C(=O)c12', '[CH3:18][c:141]1[cH:124][cH:139][cH:111][c:170]2O[C:103]([CH3:23])(O)[C:199](=O)[c:115]12', '13 14 C:11 13.25 -7.25 C:10 13.25 -5.85 C:4 12.04 -5.15 C:5 10.83 -5.85 C:6 10.83 -7.25 C:7 12.04 -7.95 O 14.58 -7.68 C:2 15.41 -6.55 C:3 14.58 -5.42 O 15.02 -4.09 O 16.51 -5.69 C:8 16.36 -7.58 C:9 12.04 -3.75 1 2 1 2 3 2 3 4 1 4 5 2 5 6 1 6 1 2 7 8 1 8 9 1 2 9 1 1 7 1 9 10 2 8 11 1 8 12 1 3 13 1', '13 14 C 13.25 -7.25 C 13.25 -5.85 C 12.04 -5.15 C 10.83 -5.85 C 10.83 -7.25 C 12.04 -7.95 O 14.58 -7.68 C 15.41 -6.55 C 14.58 -5.42 O 15.02 -4.09 O 16.51 -5.69 C 16.36 -7.58 C 12.04 -3.75 1 2 1 2 3 2 3 4 1 4 5 2 5 6 1 6 1 2 7 8 1 8 9 1 2 9 1 1 7 1 9 10 2 8 11 1 8 12 1 3 13 1', '13 14 C:170 13.25 -7.25 C:115 13.25 -5.85 C:141 12.04 -5.15 C:124 10.83 -5.85 C:139 10.83 -7.25 C:111 12.04 -7.95 O 14.58 -7.68 C:103 15.41 -6.55 C:199 14.58 -5.42 O 15.02 -4.09 O 16.51 -5.69 C:23 16.36 -7.58 C:18 12.04 -3.75 1 2 1 2 3 2 3 4 1 4 5 2 5 6 1 6 1 2 7 8 1 8 9 1 2 9 1 1 7 1 9 10 2 8 11 1 8 12 1 3 13 1', 'C10H10O3', 178.105, 'C', 'ph_58_173_1', 1398, '', '', '1', 1, NULL, NULL),
(4721, '', '2,7-dihydroxy-2,4-dimethyl-3(2H)-benzofuranone', 'Benzofuranoids', '', '', '[CH3:9][c:4]1[cH:5][cH:6][c:7](O)[c:11]2O[C:2]([CH3:8])(O)[C:3](=O)[c:10]12', 'Cc1ccc(O)c2OC(C)(O)C(=O)c12', '[CH3:17][c:131]1[cH:124][cH:125][c:143](O)[c:161]2O[C:105]([CH3:22])(O)[C:203](=O)[c:119]12', '14 15 C:9 13.95 -5.26 C:8 18.27 -9.10 O 16.93 -5.60 O 18.42 -7.20 C:6 12.74 -8.77 C:5 12.74 -7.36 C:7 13.95 -9.47 O 16.49 -9.20 C:3 16.49 -6.93 C:4 13.95 -6.66 C:11 15.16 -8.77 C:10 15.16 -7.36 C:2 17.32 -8.07 O 13.95 -10.87 1 10 1 2 13 1 3 9 2 4 13 1 5 6 2 5 7 1 6 10 1 7 11 2 8 11 1 8 13 1 9 12 1 9 13 1 10 12 2 11 12 1 7 14 1', '14 15 C 13.95 -5.26 C 18.27 -9.10 O 16.93 -5.60 O 18.42 -7.20 C 12.74 -8.77 C 12.74 -7.36 C 13.95 -9.47 O 16.49 -9.20 C 16.49 -6.93 C 13.95 -6.66 C 15.16 -8.77 C 15.16 -7.36 C 17.32 -8.07 O 13.95 -10.87 1 10 1 2 13 1 3 9 2 4 13 1 5 6 2 5 7 1 6 10 1 7 11 2 8 11 1 8 13 1 9 12 1 9 13 1 10 12 2 11 12 1 7 14 1', '14 15 C:17 13.95 -5.26 C:22 18.27 -9.10 O 16.93 -5.60 O 18.42 -7.20 C:125 12.74 -8.77 C:124 12.74 -7.36 C:143 13.95 -9.47 O 16.49 -9.20 C:203 16.49 -6.93 C:131 13.95 -6.66 C:161 15.16 -8.77 C:119 15.16 -7.36 C:105 17.32 -8.07 O 13.95 -10.87 1 10 1 2 13 1 3 9 2 4 13 1 5 6 2 5 7 1 6 10 1 7 11 2 8 11 1 8 13 1 9 12 1 9 13 1 10 12 2 11 12 1 7 14 1', 'C10H10O4', 194.105, 'C', 'ph_58_173_2', 1398, '', '', '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
(4737, 'Elatol', '', 'Terpenoids', 'Sesquiterpenoids', 'Chamigranes', '[CH2:14]=[C:7]1[CH2:8][C@H:9](O)[C@H:10](Br)[C@:11]([CH3:13])([CH3:12])[C@@:6]12[CH2:5][CH2:4][C:3]([CH3:15])=[C:2](Cl)[CH2:1]2', 'C=C1C[C@H](O)[C@H](Br)[C@](C)(C)[C@@]12CCC(C)=C(Cl)C2', '[CH2:117]=[C:141]1[CH2:39][C@H:73](O)[C@H:72](Br)[C@:50]([CH3:25])([CH3:21])[C@@:44]12[CH2:26][CH2:30][C:129]([CH3:20])=[C:125](Cl)[CH2:39]2', '18 19 C:6 9.67 -4.73 C:7 9.67 -3.33 C:8 8.46 -2.63 C:9 7.24 -3.33 C:10 7.24 -4.73 C:11 8.46 -5.43 C:1 9.67 -6.13 C:5 10.88 -4.03 C:4 12.09 -4.73 C:3 12.09 -6.13 C:2 10.88 -6.83 Cl 10.88 -8.23 C:15 13.31 -6.83 C:12 7.24 -6.13 C:13 9.21 -6.61 Br 6.03 -5.43 O 6.03 -2.63 C:14 10.88 -2.63 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 1 7 -1 1 8 -2 8 9 1 9 10 1 7 11 1 11 12 1 11 10 2 10 13 1 6 14 -1 6 15 -2 5 16 -1 4 17 -1 2 18 2', '18 19 C 9.67 -4.73 C 9.67 -3.33 C 8.46 -2.63 C 7.24 -3.33 C 7.24 -4.73 C 8.46 -5.43 C 9.67 -6.13 C 10.88 -4.03 C 12.09 -4.73 C 12.09 -6.13 C 10.88 -6.83 Cl 10.88 -8.23 C 13.31 -6.83 C 7.24 -6.13 C 9.21 -6.61 Br 6.03 -5.43 O 6.03 -2.63 C 10.88 -2.63 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 1 7 -1 1 8 -2 8 9 1 9 10 1 7 11 1 11 12 1 11 10 2 10 13 1 6 14 -1 6 15 -2 5 16 -1 4 17 -1 2 18 2', '18 19 C:44 9.67 -4.73 C:141 9.67 -3.33 C:39 8.46 -2.63 C:73 7.24 -3.33 C:72 7.24 -4.73 C:50 8.46 -5.43 C:39 9.67 -6.13 C:26 10.88 -4.03 C:30 12.09 -4.73 C:129 12.09 -6.13 C:125 10.88 -6.83 Cl 10.88 -8.23 C:20 13.31 -6.83 C:21 7.24 -6.13 C:25 9.21 -6.61 Br 6.03 -5.43 O 6.03 -2.63 C:117 10.88 -2.63 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 1 7 -1 1 8 -2 8 9 1 9 10 1 7 11 1 11 12 1 11 10 2 10 13 1 6 14 -1 6 15 -2 5 16 -1 4 17 -1 2 18 2', 'C15H22BrClO', 333.517, 'C', 'ph_58_291_1', 2346, '', '', '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
(4755, '', 'Benzyl 6''-O-galloyl-b-D-glucopyranoside', 'Aromatics', 'Benzenes', '', 'O=[C:207](O[CH2:106][C@H:105]2O[C@@H:101](O[CH2:7][c:1]1[cH:6][cH:5][cH:4][cH:3][cH:2]1)[C@H:102](O)[C@@H:103](O)[C@@H:104]2O)[c:201]3[cH:206][c:205](O)[c:204](O)[c:203](O)[cH:202]3', 'O=C(OC[C@H]2O[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H]2O)c3cc(O)c(O)c(O)c3', 'O=[C:167](O[CH2:65][C@H:75]2O[C@@H:103](O[CH2:71][c:139]1[cH:129][cH:129][cH:128][cH:129][cH:129]1)[C@H:75](O)[C@@H:77](O)[C@@H:71]2O)[c:122]3[cH:110][c:146](O)[c:139](O)[c:146](O)[cH:110]3', '30 32 O 15.46 -5.23 O 11.83 -1.73 O 9.41 -5.93 O 9.41 -3.13 O 10.61 -12.25 O 10.61 -9.44 O 13.04 -13.66 C:202 13.04 -3.83 C:206 11.83 -5.93 C:106 13.04 -8.03 C:4 20.31 -13.65 C:3 20.31 -12.25 C:5 19.10 -14.35 C:2 19.10 -11.55 C:6 17.89 -13.65 C:7 16.68 -11.55 O 14.24 -7.33 O 15.46 -12.25 O 14.24 -10.14 C:207 14.24 -5.93 C:203 11.83 -3.13 C:205 10.61 -5.23 C:201 13.04 -5.23 C:204 10.61 -3.83 C:103 11.83 -11.54 C:104 11.83 -10.14 C:102 13.04 -12.25 C:105 13.04 -9.44 C:101 14.24 -11.54 C:1 17.89 -12.25 1 20 2 2 21 1 3 22 1 4 24 1 25 5 -1 26 6 -2 27 7 -2 8 21 2 8 23 1 9 22 1 9 23 2 10 17 1 28 10 -1 11 12 1 11 13 2 12 14 2 13 15 1 14 30 1 15 30 2 16 18 1 16 30 1 17 20 1 29 18 -1 19 28 1 19 29 1 20 23 1 21 24 1 22 24 2 25 26 1 25 27 1 26 28 1 27 29 1', '30 32 O 15.46 -5.23 O 11.83 -1.73 O 9.41 -5.93 O 9.41 -3.13 O 10.61 -12.25 O 10.61 -9.44 O 13.04 -13.66 C 13.04 -3.83 C 11.83 -5.93 C 13.04 -8.03 C 20.31 -13.65 C 20.31 -12.25 C 19.10 -14.35 C 19.10 -11.55 C 17.89 -13.65 C 16.68 -11.55 O 14.24 -7.33 O 15.46 -12.25 O 14.24 -10.14 C 14.24 -5.93 C 11.83 -3.13 C 10.61 -5.23 C 13.04 -5.23 C 10.61 -3.83 C 11.83 -11.54 C 11.83 -10.14 C 13.04 -12.25 C 13.04 -9.44 C 14.24 -11.54 C 17.89 -12.25 1 20 2 2 21 1 3 22 1 4 24 1 25 5 -1 26 6 -2 27 7 -2 8 21 2 8 23 1 9 22 1 9 23 2 10 17 1 28 10 -1 11 12 1 11 13 2 12 14 2 13 15 1 14 30 1 15 30 2 16 18 1 16 30 1 17 20 1 29 18 -1 19 28 1 19 29 1 20 23 1 21 24 1 22 24 2 25 26 1 25 27 1 26 28 1 27 29 1', '30 32 O 15.46 -5.23 O 11.83 -1.73 O 9.41 -5.93 O 9.41 -3.13 O 10.61 -12.25 O 10.61 -9.44 O 13.04 -13.66 C:110 13.04 -3.83 C:110 11.83 -5.93 C:65 13.04 -8.03 C:128 20.31 -13.65 C:129 20.31 -12.25 C:129 19.10 -14.35 C:129 19.10 -11.55 C:129 17.89 -13.65 C:71 16.68 -11.55 O 14.24 -7.33 O 15.46 -12.25 O 14.24 -10.14 C:167 14.24 -5.93 C:146 11.83 -3.13 C:146 10.61 -5.23 C:122 13.04 -5.23 C:139 10.61 -3.83 C:77 11.83 -11.54 C:71 11.83 -10.14 C:75 13.04 -12.25 C:75 13.04 -9.44 C:103 14.24 -11.54 C:139 17.89 -12.25 1 20 2 2 21 1 3 22 1 4 24 1 25 5 -1 26 6 -2 27 7 -2 8 21 2 8 23 1 9 22 1 9 23 2 10 17 1 28 10 -1 11 12 1 11 13 2 12 14 2 13 15 1 14 30 1 15 30 2 16 18 1 16 30 1 17 20 1 29 18 -1 19 28 1 19 29 1 20 23 1 21 24 1 22 24 2 25 26 1 25 27 1 26 28 1 27 29 1', 'C20H22O10', 422.208, 'A+W', 'ph_58_321_9', 965, '', '', '1', 1, NULL, NULL),
(4756, '', 'Trans-erioaustrasine', 'Alkaloids', 'Quinolines', '', '[H][C@:104]23[CH2:105][CH2:106][C@:101]1([CH3:107])O[C@:102]1([H])[C@:103]2([H])[c:3]5[c:4](O[C@@:108]3([CH3:108001])[CH3:108002])[c:10]4[cH:5][cH:6][cH:7][cH:8][c:9]4n([CH2:201]O[C:202]([CH3:203])=O)[c:2]5=O', '[H][C@]23CC[C@]1(C)O[C@]1([H])[C@]2([H])c5c(O[C@@]3(C)C)c4ccccc4n(COC(C)=O)c5=O', '[H][C@:45]23[CH2:22][CH2:31][C@:58]1([CH3:24])O[C@:62]1([H])[C@:36]2([H])[c:106]5[c:158](O[C@@:81]3([CH3:27])[CH3:20])[c:117]4[cH:124][cH:123][cH:131][cH:114][c:138]4n([CH2:66]O[C:171]([CH3:21])=O)[c:162]5=O', '31 35 H 16.80 -6.64 H 18.00 -10.95 H 16.80 -10.22 C:203 11.83 -16.37 C:108001 16.44 -5.92 C:108002 14.63 -5.97 C:107 20.52 -9.93 O 14.32 -16.37 O 16.80 -12.07 C:6 10.59 -9.93 C:7 10.59 -11.35 C:5 11.83 -9.21 C:8 11.83 -12.07 C:201 14.32 -13.50 C:106 19.27 -7.78 C:105 18.03 -7.06 O 13.07 -14.22 O 14.32 -7.78 O 18.03 -8.51 C:202 13.07 -15.66 C:4 14.32 -9.21 C:3 15.57 -9.93 C:2 15.57 -11.35 C:10 13.07 -9.93 C:9 13.07 -11.35 N 14.32 -12.07 C:108 15.57 -7.06 C:101 19.27 -9.21 C:104 16.80 -7.78 C:102 18.03 -9.93 C:103 16.80 -9.21 29 1 -2 30 2 -2 31 3 -1 4 20 1 27 5 -2 27 6 -1 28 7 -2 8 20 2 9 23 2 10 11 2 10 12 1 11 13 1 12 24 2 13 25 2 14 17 1 14 26 1 15 16 1 15 28 1 16 29 1 17 20 1 18 21 1 18 27 1 19 28 1 19 30 1 21 22 2 21 24 1 22 23 1 22 31 1 23 26 1 24 25 1 25 26 1 27 29 1 28 30 1 29 31 1 30 31 1', '31 35 H 16.80 -6.64 H 18.00 -10.95 H 16.80 -10.22 C 11.83 -16.37 C 16.44 -5.92 C 14.63 -5.97 C 20.52 -9.93 O 14.32 -16.37 O 16.80 -12.07 C 10.59 -9.93 C 10.59 -11.35 C 11.83 -9.21 C 11.83 -12.07 C 14.32 -13.50 C 19.27 -7.78 C 18.03 -7.06 O 13.07 -14.22 O 14.32 -7.78 O 18.03 -8.51 C 13.07 -15.66 C 14.32 -9.21 C 15.57 -9.93 C 15.57 -11.35 C 13.07 -9.93 C 13.07 -11.35 N 14.32 -12.07 C 15.57 -7.06 C 19.27 -9.21 C 16.80 -7.78 C 18.03 -9.93 C 16.80 -9.21 29 1 -2 30 2 -2 31 3 -1 4 20 1 27 5 -2 27 6 -1 28 7 -2 8 20 2 9 23 2 10 11 2 10 12 1 11 13 1 12 24 2 13 25 2 14 17 1 14 26 1 15 16 1 15 28 1 16 29 1 17 20 1 18 21 1 18 27 1 19 28 1 19 30 1 21 22 2 21 24 1 22 23 1 22 31 1 23 26 1 24 25 1 25 26 1 27 29 1 28 30 1 29 31 1 30 31 1', '31 35 H 16.80 -6.64 H 18.00 -10.95 H 16.80 -10.22 C:21 11.83 -16.37 C:27 16.44 -5.92 C:20 14.63 -5.97 C:24 20.52 -9.93 O 14.32 -16.37 O 16.80 -12.07 C:123 10.59 -9.93 C:131 10.59 -11.35 C:124 11.83 -9.21 C:114 11.83 -12.07 C:66 14.32 -13.50 C:31 19.27 -7.78 C:22 18.03 -7.06 O 13.07 -14.22 O 14.32 -7.78 O 18.03 -8.51 C:171 13.07 -15.66 C:158 14.32 -9.21 C:106 15.57 -9.93 C:162 15.57 -11.35 C:117 13.07 -9.93 C:138 13.07 -11.35 N 14.32 -12.07 C:81 15.57 -7.06 C:58 19.27 -9.21 C:45 16.80 -7.78 C:62 18.03 -9.93 C:36 16.80 -9.21 29 1 -2 30 2 -2 31 3 -1 4 20 1 27 5 -2 27 6 -1 28 7 -2 8 20 2 9 23 2 10 11 2 10 12 1 11 13 1 12 24 2 13 25 2 14 17 1 14 26 1 15 16 1 15 28 1 16 29 1 17 20 1 18 21 1 18 27 1 19 28 1 19 30 1 21 22 2 21 24 1 22 23 1 22 31 1 23 26 1 24 25 1 25 26 1 27 29 1 28 30 1 29 31 1 30 31 1', 'C22H25NO5', 383.263, 'C', 'ph_58_329_1', 2125, '', '', '1', 1, NULL, NULL),
(4757, '', 'Trans-deacetoxyarioaustrasine', 'Alkaloids', 'Quinolines', '', '[H][C@:104]23[CH2:105][CH2:106][C@:101]1([CH3:107])O[C@:102]1([H])[C@:103]2([H])[c:3]5[c:4](O[C@:108]3([CH3:108002])[CH3:108001])[c:10]4[cH:5][cH:6][cH:7][cH:8][c:9]4n([CH3:201])[c:2]5=O', '[H][C@]23CC[C@]1(C)O[C@]1([H])[C@]2([H])c5c(O[C@]3(C)C)c4ccccc4n(C)c5=O', '[H][C@:45]23[CH2:23][CH2:31][C@:58]1([CH3:24])O[C@:63]1([H])[C@:36]2([H])[c:106]5[c:157](O[C@:81]3([CH3:20])[CH3:28])[c:117]4[cH:123][cH:122][cH:131][cH:114][c:139]4n([CH3:29])[c:162]5=O', '27 31 H 16.84 -8.06 H 18.05 -12.39 H 16.84 -11.65 C:201 14.35 -14.94 C:108002 14.67 -7.39 C:108001 16.48 -7.34 C:107 20.57 -11.35 O 16.84 -13.51 C:6 10.61 -11.35 C:7 10.61 -12.79 C:5 11.86 -10.63 C:8 11.86 -13.51 C:106 19.32 -9.20 C:105 18.08 -8.47 O 14.35 -9.20 O 18.08 -9.93 C:4 14.35 -10.63 C:3 15.61 -11.35 C:2 15.61 -12.79 C:10 13.10 -11.35 C:9 13.10 -12.79 N 14.35 -13.51 C:108 15.61 -8.47 C:101 19.32 -10.63 C:104 16.84 -9.20 C:102 18.08 -11.35 C:103 16.84 -10.63 25 1 -2 26 2 -2 27 3 -1 4 22 1 23 5 -1 23 6 -2 24 7 -2 8 19 2 9 10 2 9 11 1 10 12 1 11 20 2 12 21 2 13 14 1 13 24 1 14 25 1 15 17 1 15 23 1 16 24 1 16 26 1 17 18 2 17 20 1 18 19 1 18 27 1 19 22 1 20 21 1 21 22 1 23 25 1 24 26 1 25 27 1 26 27 1', '27 31 H 16.84 -8.06 H 18.05 -12.39 H 16.84 -11.65 C 14.35 -14.94 C 14.67 -7.39 C 16.48 -7.34 C 20.57 -11.35 O 16.84 -13.51 C 10.61 -11.35 C 10.61 -12.79 C 11.86 -10.63 C 11.86 -13.51 C 19.32 -9.20 C 18.08 -8.47 O 14.35 -9.20 O 18.08 -9.93 C 14.35 -10.63 C 15.61 -11.35 C 15.61 -12.79 C 13.10 -11.35 C 13.10 -12.79 N 14.35 -13.51 C 15.61 -8.47 C 19.32 -10.63 C 16.84 -9.20 C 18.08 -11.35 C 16.84 -10.63 25 1 -2 26 2 -2 27 3 -1 4 22 1 23 5 -1 23 6 -2 24 7 -2 8 19 2 9 10 2 9 11 1 10 12 1 11 20 2 12 21 2 13 14 1 13 24 1 14 25 1 15 17 1 15 23 1 16 24 1 16 26 1 17 18 2 17 20 1 18 19 1 18 27 1 19 22 1 20 21 1 21 22 1 23 25 1 24 26 1 25 27 1 26 27 1', '27 31 H 16.84 -8.06 H 18.05 -12.39 H 16.84 -11.65 C:29 14.35 -14.94 C:20 14.67 -7.39 C:28 16.48 -7.34 C:24 20.57 -11.35 O 16.84 -13.51 C:122 10.61 -11.35 C:131 10.61 -12.79 C:123 11.86 -10.63 C:114 11.86 -13.51 C:31 19.32 -9.20 C:23 18.08 -8.47 O 14.35 -9.20 O 18.08 -9.93 C:157 14.35 -10.63 C:106 15.61 -11.35 C:162 15.61 -12.79 C:117 13.10 -11.35 C:139 13.10 -12.79 N 14.35 -13.51 C:81 15.61 -8.47 C:58 19.32 -10.63 C:45 16.84 -9.20 C:63 18.08 -11.35 C:36 16.84 -10.63 25 1 -2 26 2 -2 27 3 -1 4 22 1 23 5 -1 23 6 -2 24 7 -2 8 19 2 9 10 2 9 11 1 10 12 1 11 20 2 12 21 2 13 14 1 13 24 1 14 25 1 15 17 1 15 23 1 16 24 1 16 26 1 17 18 2 17 20 1 18 19 1 18 27 1 19 22 1 20 21 1 21 22 1 23 25 1 24 26 1 25 27 1 26 27 1', 'C20H23NO3', 325.243, 'C', 'ph_58_329_2', 2125, '', '', '1', 1, NULL, NULL),
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(4768, '8-O-Acetylmussaenoside', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:5]13[CH2:6][CH2:7][C@:8]([CH3:10])(O[C:6001]([CH3:6002])=O)[C@@:9]1([H])[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)O[CH:3]=[C:4]3[C:11](=O)O[CH3:11001]', '[H][C@]13CC[C@](C)(OC(C)=O)[C@@]1([H])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC=C3C(=O)OC', '[H][C@:33]13[CH2:30][CH2:40][C@:91]([CH3:21])(O[C:173]([CH3:22])=O)[C@@:51]1([H])[C@H:96](O[C@@H:100]2O[C@H:78]([CH2:63]O)[C@H:72](O)[C@H:78](O)[C@H:75]2O)O[CH:153]=[C:112]3[C:169](=O)O[CH3:52]', '32 34 H 17.72 -7.58 H 17.64 -11.77 C:11001 20.08 -4.78 C:6002 12.62 -10.72 C:10 17.11 -11.96 O 14.25 -8.92 O 17.65 -6.18 O 20.06 -17.37 O 23.71 -12.46 O 23.71 -15.27 O 21.26 -11.06 C:3 20.08 -8.99 C:106 21.28 -16.67 C:6 16.32 -8.56 C:7 15.50 -9.68 O 20.08 -6.18 O 20.08 -10.38 O 20.08 -14.56 O 18.87 -12.46 O 14.99 -11.23 C:6001 13.96 -10.29 C:11 18.87 -6.88 C:4 18.87 -8.28 C:103 22.50 -13.16 C:104 22.50 -14.56 C:102 21.28 -12.46 C:105 21.28 -15.27 C:101 20.08 -13.16 C:1 18.87 -11.06 C:5 17.66 -8.99 C:8 16.32 -10.80 C:9 17.66 -10.38 30 1 -1 32 2 -1 3 16 1 4 21 1 31 5 -2 6 21 2 7 22 2 8 13 1 24 9 -1 25 10 -1 26 11 -2 12 17 1 12 23 2 27 13 -1 14 15 1 14 30 1 15 31 1 16 22 1 17 29 1 18 27 1 18 28 1 28 19 -1 29 19 -1 20 21 1 31 20 -1 22 23 1 23 30 1 24 25 1 24 26 1 25 27 1 26 28 1 29 32 1 30 32 1 31 32 1', '32 34 H 17.72 -7.58 H 17.64 -11.77 C 20.08 -4.78 C 12.62 -10.72 C 17.11 -11.96 O 14.25 -8.92 O 17.65 -6.18 O 20.06 -17.37 O 23.71 -12.46 O 23.71 -15.27 O 21.26 -11.06 C 20.08 -8.99 C 21.28 -16.67 C 16.32 -8.56 C 15.50 -9.68 O 20.08 -6.18 O 20.08 -10.38 O 20.08 -14.56 O 18.87 -12.46 O 14.99 -11.23 C 13.96 -10.29 C 18.87 -6.88 C 18.87 -8.28 C 22.50 -13.16 C 22.50 -14.56 C 21.28 -12.46 C 21.28 -15.27 C 20.08 -13.16 C 18.87 -11.06 C 17.66 -8.99 C 16.32 -10.80 C 17.66 -10.38 30 1 -1 32 2 -1 3 16 1 4 21 1 31 5 -2 6 21 2 7 22 2 8 13 1 24 9 -1 25 10 -1 26 11 -2 12 17 1 12 23 2 27 13 -1 14 15 1 14 30 1 15 31 1 16 22 1 17 29 1 18 27 1 18 28 1 28 19 -1 29 19 -1 20 21 1 31 20 -1 22 23 1 23 30 1 24 25 1 24 26 1 25 27 1 26 28 1 29 32 1 30 32 1 31 32 1', '32 34 H 17.72 -7.58 H 17.64 -11.77 C:52 20.08 -4.78 C:22 12.62 -10.72 C:21 17.11 -11.96 O 14.25 -8.92 O 17.65 -6.18 O 20.06 -17.37 O 23.71 -12.46 O 23.71 -15.27 O 21.26 -11.06 C:153 20.08 -8.99 C:63 21.28 -16.67 C:30 16.32 -8.56 C:40 15.50 -9.68 O 20.08 -6.18 O 20.08 -10.38 O 20.08 -14.56 O 18.87 -12.46 O 14.99 -11.23 C:173 13.96 -10.29 C:169 18.87 -6.88 C:112 18.87 -8.28 C:78 22.50 -13.16 C:72 22.50 -14.56 C:75 21.28 -12.46 C:78 21.28 -15.27 C:100 20.08 -13.16 C:96 18.87 -11.06 C:33 17.66 -8.99 C:91 16.32 -10.80 C:51 17.66 -10.38 30 1 -1 32 2 -1 3 16 1 4 21 1 31 5 -2 6 21 2 7 22 2 8 13 1 24 9 -1 25 10 -1 26 11 -2 12 17 1 12 23 2 27 13 -1 14 15 1 14 30 1 15 31 1 16 22 1 17 29 1 18 27 1 18 28 1 28 19 -1 29 19 -1 20 21 1 31 20 -1 22 23 1 23 30 1 24 25 1 24 26 1 25 27 1 26 28 1 29 32 1 30 32 1 31 32 1', 'C19H28O11', 432.213, 'M', 'ph_58_337_12', 1075, '', '', '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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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(4813, '', 'Myricetin -3-rutinoside', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:306][C@H:305]5O[C@H:301](O[CH2:206][C@H:205]4O[C@@H:201](O[c:3]3[c:2]([c:101]1[cH:106][c:105](O)[c:104](O)[c:103](O)[cH:102]1)o[c:9]2[cH:8][c:7](O)[cH:6][c:5](O)[c:10]2[c:4]3=O)[C@H:202](O)[C@@H:203](O)[C@@H:204]4O)[C@@H:302](O)[C@@H:303](O)[C@@H:304]5O', 'C[C@H]5O[C@H](OC[C@H]4O[C@@H](Oc3c(c1cc(O)c(O)c(O)c1)oc2cc(O)cc(O)c2c3=O)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]5O', '[CH3:18][C@H:70]5O[C@H:102](O[CH2:69][C@H:77]4O[C@@H:105](O[c:136]3[c:159]([c:122]1[cH:110][c:146](O)[c:138](O)[c:146](O)[cH:110]1)o[c:158]2[cH:95][c:166](O)[cH:100][c:163](O)[c:106]2[c:179]3=O)[C@H:76](O)[C@@H:78](O)[C@@H:71]4O)[C@@H:72](O)[C@@H:72](O)[C@@H:74]5O', '44 48 C:306 9.49 -10.89 O 15.55 -8.81 O 10.70 -4.59 O 21.61 -2.49 O 19.17 -1.09 O 13.14 -8.81 O 9.47 -13.69 O 17.98 -13.01 O 11.89 -15.09 O 20.39 -11.61 O 14.33 -13.71 O 20.39 -8.81 C:105 20.39 -4.59 C:106 19.18 -5.30 C:102 17.98 -3.19 C:6 11.91 -6.70 C:8 13.14 -4.59 C:206 15.55 -11.61 O 14.35 -10.91 O 17.98 -7.41 O 11.91 -10.90 O 16.77 -9.51 O 15.55 -4.59 C:7 11.91 -5.30 C:104 20.39 -3.19 C:103 19.18 -2.49 C:101 17.98 -4.59 C:5 13.14 -7.41 C:3 16.77 -6.70 C:2 16.77 -5.30 C:4 15.55 -7.41 C:9 14.35 -5.30 C:10 14.35 -6.70 C:305 10.70 -11.60 C:205 16.77 -10.91 C:304 10.69 -13.00 C:204 17.98 -11.61 C:303 11.90 -13.70 C:203 19.18 -10.91 C:302 13.12 -13.01 C:202 19.18 -9.51 C:301 13.13 -11.61 C:201 17.98 -8.81 O 21.60 -5.29 34 1 -1 2 31 2 3 24 1 4 25 1 5 26 1 6 28 1 36 7 -2 37 8 -2 38 9 -1 39 10 -1 40 11 -1 41 12 -2 13 14 1 13 25 2 14 27 2 15 26 2 15 27 1 16 24 2 16 28 1 17 24 1 17 32 2 18 19 1 35 18 -1 42 19 -2 20 29 1 43 20 -1 21 34 1 21 42 1 22 35 1 22 43 1 23 30 1 23 32 1 25 26 1 27 30 1 28 33 2 29 30 2 29 31 1 31 33 1 32 33 1 34 36 1 35 37 1 36 38 1 37 39 1 38 40 1 39 41 1 40 42 1 41 43 1 13 44 1', '44 48 C 9.49 -10.89 O 15.55 -8.81 O 10.70 -4.59 O 21.61 -2.49 O 19.17 -1.09 O 13.14 -8.81 O 9.47 -13.69 O 17.98 -13.01 O 11.89 -15.09 O 20.39 -11.61 O 14.33 -13.71 O 20.39 -8.81 C 20.39 -4.59 C 19.18 -5.30 C 17.98 -3.19 C 11.91 -6.70 C 13.14 -4.59 C 15.55 -11.61 O 14.35 -10.91 O 17.98 -7.41 O 11.91 -10.90 O 16.77 -9.51 O 15.55 -4.59 C 11.91 -5.30 C 20.39 -3.19 C 19.18 -2.49 C 17.98 -4.59 C 13.14 -7.41 C 16.77 -6.70 C 16.77 -5.30 C 15.55 -7.41 C 14.35 -5.30 C 14.35 -6.70 C 10.70 -11.60 C 16.77 -10.91 C 10.69 -13.00 C 17.98 -11.61 C 11.90 -13.70 C 19.18 -10.91 C 13.12 -13.01 C 19.18 -9.51 C 13.13 -11.61 C 17.98 -8.81 O 21.60 -5.29 34 1 -1 2 31 2 3 24 1 4 25 1 5 26 1 6 28 1 36 7 -2 37 8 -2 38 9 -1 39 10 -1 40 11 -1 41 12 -2 13 14 1 13 25 2 14 27 2 15 26 2 15 27 1 16 24 2 16 28 1 17 24 1 17 32 2 18 19 1 35 18 -1 42 19 -2 20 29 1 43 20 -1 21 34 1 21 42 1 22 35 1 22 43 1 23 30 1 23 32 1 25 26 1 27 30 1 28 33 2 29 30 2 29 31 1 31 33 1 32 33 1 34 36 1 35 37 1 36 38 1 37 39 1 38 40 1 39 41 1 40 42 1 41 43 1 13 44 1', '44 48 C:18 9.49 -10.89 O 15.55 -8.81 O 10.70 -4.59 O 21.61 -2.49 O 19.17 -1.09 O 13.14 -8.81 O 9.47 -13.69 O 17.98 -13.01 O 11.89 -15.09 O 20.39 -11.61 O 14.33 -13.71 O 20.39 -8.81 C:146 20.39 -4.59 C:110 19.18 -5.30 C:110 17.98 -3.19 C:100 11.91 -6.70 C:95 13.14 -4.59 C:69 15.55 -11.61 O 14.35 -10.91 O 17.98 -7.41 O 11.91 -10.90 O 16.77 -9.51 O 15.55 -4.59 C:166 11.91 -5.30 C:138 20.39 -3.19 C:146 19.18 -2.49 C:122 17.98 -4.59 C:163 13.14 -7.41 C:136 16.77 -6.70 C:159 16.77 -5.30 C:179 15.55 -7.41 C:158 14.35 -5.30 C:106 14.35 -6.70 C:70 10.70 -11.60 C:77 16.77 -10.91 C:74 10.69 -13.00 C:71 17.98 -11.61 C:72 11.90 -13.70 C:78 19.18 -10.91 C:72 13.12 -13.01 C:76 19.18 -9.51 C:102 13.13 -11.61 C:105 17.98 -8.81 O 21.60 -5.29 34 1 -1 2 31 2 3 24 1 4 25 1 5 26 1 6 28 1 36 7 -2 37 8 -2 38 9 -1 39 10 -1 40 11 -1 41 12 -2 13 14 1 13 25 2 14 27 2 15 26 2 15 27 1 16 24 2 16 28 1 17 24 1 17 32 2 18 19 1 35 18 -1 42 19 -2 20 29 1 43 20 -1 21 34 1 21 42 1 22 35 1 22 43 1 23 30 1 23 32 1 25 26 1 27 30 1 28 33 2 29 30 2 29 31 1 31 33 1 32 33 1 34 36 1 35 37 1 36 38 1 37 39 1 38 40 1 39 41 1 40 42 1 41 43 1 13 44 1', 'C27H30O17', 626.279, 'M', 'ph_62_229_11', 1108, '', '', '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
(4814, '', 'Kaempferol 3-glucoside', 'Flavonoids', 'Flavonoids', 'Flavonols', 'O=[c:4]3[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:102][cH:103][c:104](O)[cH:105][cH:106]2)o[c:9]4[cH:8][c:7](O)[cH:6][c:5](O)[c:10]34', 'O=c3c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)cc2)oc4cc(O)cc(O)c34', 'O=[c:180]3[c:135](O[C@@H:104]1O[C@H:78]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:76]1O)[c:159]([c:123]2[cH:132][cH:116][c:162](O)[cH:116][cH:132]2)o[c:159]4[cH:95][c:166](O)[cH:100][c:163](O)[c:106]34', '32 35 O 14.93 -9.14 O 10.09 -4.93 O 12.52 -9.14 O 20.99 -2.83 O 17.36 -13.35 O 19.77 -11.95 O 19.77 -9.14 C:6 11.30 -7.04 C:106 18.56 -5.64 C:102 17.36 -3.53 C:8 12.52 -4.93 C:206 14.93 -11.95 O 13.73 -11.25 O 17.36 -7.75 O 16.15 -9.84 O 14.93 -4.93 C:7 11.30 -5.64 C:105 19.77 -4.93 C:103 18.56 -2.83 C:101 17.36 -4.93 C:5 12.52 -7.75 C:104 19.77 -3.53 C:3 16.15 -7.04 C:2 16.15 -5.64 C:4 14.93 -7.75 C:9 13.73 -5.64 C:10 13.73 -7.04 C:205 16.15 -11.25 C:204 17.36 -11.95 C:203 18.56 -11.25 C:202 18.56 -9.84 C:201 17.36 -9.14 1 25 2 2 17 1 3 21 1 4 22 1 29 5 -2 30 6 -1 31 7 -2 8 17 2 8 21 1 9 18 1 9 20 2 10 19 2 10 20 1 11 17 1 11 26 2 12 13 1 28 12 -1 14 23 1 32 14 -1 15 28 1 15 32 1 16 24 1 16 26 1 18 22 2 19 22 1 20 24 1 21 27 2 23 24 2 23 25 1 25 27 1 26 27 1 28 29 1 29 30 1 30 31 1 31 32 1', '32 35 O 14.93 -9.14 O 10.09 -4.93 O 12.52 -9.14 O 20.99 -2.83 O 17.36 -13.35 O 19.77 -11.95 O 19.77 -9.14 C 11.30 -7.04 C 18.56 -5.64 C 17.36 -3.53 C 12.52 -4.93 C 14.93 -11.95 O 13.73 -11.25 O 17.36 -7.75 O 16.15 -9.84 O 14.93 -4.93 C 11.30 -5.64 C 19.77 -4.93 C 18.56 -2.83 C 17.36 -4.93 C 12.52 -7.75 C 19.77 -3.53 C 16.15 -7.04 C 16.15 -5.64 C 14.93 -7.75 C 13.73 -5.64 C 13.73 -7.04 C 16.15 -11.25 C 17.36 -11.95 C 18.56 -11.25 C 18.56 -9.84 C 17.36 -9.14 1 25 2 2 17 1 3 21 1 4 22 1 29 5 -2 30 6 -1 31 7 -2 8 17 2 8 21 1 9 18 1 9 20 2 10 19 2 10 20 1 11 17 1 11 26 2 12 13 1 28 12 -1 14 23 1 32 14 -1 15 28 1 15 32 1 16 24 1 16 26 1 18 22 2 19 22 1 20 24 1 21 27 2 23 24 2 23 25 1 25 27 1 26 27 1 28 29 1 29 30 1 30 31 1 31 32 1', '32 35 O 14.93 -9.14 O 10.09 -4.93 O 12.52 -9.14 O 20.99 -2.83 O 17.36 -13.35 O 19.77 -11.95 O 19.77 -9.14 C:100 11.30 -7.04 C:132 18.56 -5.64 C:132 17.36 -3.53 C:95 12.52 -4.93 C:63 14.93 -11.95 O 13.73 -11.25 O 17.36 -7.75 O 16.15 -9.84 O 14.93 -4.93 C:166 11.30 -5.64 C:116 19.77 -4.93 C:116 18.56 -2.83 C:123 17.36 -4.93 C:163 12.52 -7.75 C:162 19.77 -3.53 C:135 16.15 -7.04 C:159 16.15 -5.64 C:180 14.93 -7.75 C:159 13.73 -5.64 C:106 13.73 -7.04 C:78 16.15 -11.25 C:71 17.36 -11.95 C:78 18.56 -11.25 C:76 18.56 -9.84 C:104 17.36 -9.14 1 25 2 2 17 1 3 21 1 4 22 1 29 5 -2 30 6 -1 31 7 -2 8 17 2 8 21 1 9 18 1 9 20 2 10 19 2 10 20 1 11 17 1 11 26 2 12 13 1 28 12 -1 14 23 1 32 14 -1 15 28 1 15 32 1 16 24 1 16 26 1 18 22 2 19 22 1 20 24 1 21 27 2 23 24 2 23 25 1 25 27 1 26 27 1 28 29 1 29 30 1 30 31 1 31 32 1', 'C21H20O11', 448.218, 'M', 'ph_62_229_12', 1108, '', '', '1', 1, NULL, NULL),
(4815, '', 'Quercetin 3-glucoside', 'Flavonoids', 'Flavonoids', 'Flavonols', 'O=[c:4]3[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)[c:103](O)[cH:102]2)o[c:9]4[cH:8][c:7](O)[cH:6][c:5](O)[c:10]34', 'O=c3c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c2ccc(O)c(O)c2)oc4cc(O)cc(O)c34', 'O=[c:180]3[c:136](O[C@@H:104]1O[C@H:78]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:76]1O)[c:158]([c:123]2[cH:123][cH:118][c:146](O)[c:150](O)[cH:116]2)o[c:159]4[cH:95][c:166](O)[cH:100][c:163](O)[c:106]34', '33 36 O 14.26 -9.82 O 13.06 -11.92 O 9.42 -5.60 O 20.32 -3.50 O 17.88 -2.10 O 11.85 -9.82 O 16.69 -14.02 O 19.10 -12.62 O 19.10 -9.82 C:105 19.10 -5.60 C:106 17.89 -6.31 C:6 10.63 -7.72 C:102 16.69 -4.20 C:8 11.85 -5.60 C:206 14.26 -12.62 O 16.69 -8.43 O 15.48 -10.52 O 14.26 -5.60 C:7 10.63 -6.31 C:104 19.10 -4.20 C:103 17.89 -3.50 C:5 11.85 -8.43 C:101 16.69 -5.60 C:3 15.48 -7.72 C:2 15.48 -6.31 C:4 14.26 -8.43 C:9 13.06 -6.31 C:10 13.06 -7.72 C:205 15.48 -11.92 C:204 16.69 -12.62 C:203 17.89 -11.92 C:202 17.89 -10.52 C:201 16.69 -9.82 1 26 2 2 15 1 3 19 1 4 20 1 5 21 1 6 22 1 30 7 -2 31 8 -1 32 9 -2 10 11 1 10 20 2 11 23 2 12 19 2 12 22 1 13 21 2 13 23 1 14 19 1 14 27 2 29 15 -1 16 24 1 33 16 -1 17 29 1 17 33 1 18 25 1 18 27 1 20 21 1 22 28 2 23 25 1 24 25 2 24 26 1 26 28 1 27 28 1 29 30 1 30 31 1 31 32 1 32 33 1', '33 36 O 14.26 -9.82 O 13.06 -11.92 O 9.42 -5.60 O 20.32 -3.50 O 17.88 -2.10 O 11.85 -9.82 O 16.69 -14.02 O 19.10 -12.62 O 19.10 -9.82 C 19.10 -5.60 C 17.89 -6.31 C 10.63 -7.72 C 16.69 -4.20 C 11.85 -5.60 C 14.26 -12.62 O 16.69 -8.43 O 15.48 -10.52 O 14.26 -5.60 C 10.63 -6.31 C 19.10 -4.20 C 17.89 -3.50 C 11.85 -8.43 C 16.69 -5.60 C 15.48 -7.72 C 15.48 -6.31 C 14.26 -8.43 C 13.06 -6.31 C 13.06 -7.72 C 15.48 -11.92 C 16.69 -12.62 C 17.89 -11.92 C 17.89 -10.52 C 16.69 -9.82 1 26 2 2 15 1 3 19 1 4 20 1 5 21 1 6 22 1 30 7 -2 31 8 -1 32 9 -2 10 11 1 10 20 2 11 23 2 12 19 2 12 22 1 13 21 2 13 23 1 14 19 1 14 27 2 29 15 -1 16 24 1 33 16 -1 17 29 1 17 33 1 18 25 1 18 27 1 20 21 1 22 28 2 23 25 1 24 25 2 24 26 1 26 28 1 27 28 1 29 30 1 30 31 1 31 32 1 32 33 1', '33 36 O 14.26 -9.82 O 13.06 -11.92 O 9.42 -5.60 O 20.32 -3.50 O 17.88 -2.10 O 11.85 -9.82 O 16.69 -14.02 O 19.10 -12.62 O 19.10 -9.82 C:118 19.10 -5.60 C:123 17.89 -6.31 C:100 10.63 -7.72 C:116 16.69 -4.20 C:95 11.85 -5.60 C:63 14.26 -12.62 O 16.69 -8.43 O 15.48 -10.52 O 14.26 -5.60 C:166 10.63 -6.31 C:146 19.10 -4.20 C:150 17.89 -3.50 C:163 11.85 -8.43 C:123 16.69 -5.60 C:136 15.48 -7.72 C:158 15.48 -6.31 C:180 14.26 -8.43 C:159 13.06 -6.31 C:106 13.06 -7.72 C:78 15.48 -11.92 C:71 16.69 -12.62 C:78 17.89 -11.92 C:76 17.89 -10.52 C:104 16.69 -9.82 1 26 2 2 15 1 3 19 1 4 20 1 5 21 1 6 22 1 30 7 -2 31 8 -1 32 9 -2 10 11 1 10 20 2 11 23 2 12 19 2 12 22 1 13 21 2 13 23 1 14 19 1 14 27 2 29 15 -1 16 24 1 33 16 -1 17 29 1 17 33 1 18 25 1 18 27 1 20 21 1 22 28 2 23 25 1 24 25 2 24 26 1 26 28 1 27 28 1 29 30 1 30 31 1 31 32 1 32 33 1', 'C21H20O12', 464.217, 'M', 'ph_62_229_13', 1108, '', '', '1', 1, NULL, NULL),
(4816, '', 'Myricetin 3-glucoside', 'Flavonoids', 'Flavonoids', 'Flavonols', 'O=[c:4]3[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][c:105](O)[c:104](O)[c:103](O)[cH:102]2)o[c:9]4[cH:8][c:7](O)[cH:6][c:5](O)[c:10]34', 'O=c3c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(c2cc(O)c(O)c(O)c2)oc4cc(O)cc(O)c34', 'O=[c:179]3[c:136](O[C@@H:104]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:76]1O)[c:159]([c:122]2[cH:110][c:146](O)[c:138](O)[c:146](O)[cH:110]2)o[c:158]4[cH:95][c:166](O)[cH:100][c:163](O)[c:106]34', '34 37 O 14.25 -9.82 O 13.05 -11.92 O 9.41 -5.60 O 20.30 -3.50 O 17.87 -2.10 O 11.84 -9.82 O 16.68 -14.02 O 19.09 -12.62 O 19.09 -9.82 C:105 19.09 -5.60 C:106 17.88 -6.31 C:6 10.62 -7.72 C:102 16.68 -4.20 C:8 11.84 -5.60 C:206 14.25 -12.62 O 16.68 -8.43 O 15.47 -10.52 O 14.25 -5.60 C:7 10.62 -6.31 C:104 19.09 -4.20 C:103 17.88 -3.50 C:5 11.84 -8.43 C:101 16.68 -5.60 C:3 15.47 -7.72 C:2 15.47 -6.31 C:4 14.25 -8.43 C:9 13.05 -6.31 C:10 13.05 -7.72 C:205 15.47 -11.92 C:204 16.68 -12.62 C:203 17.88 -11.92 C:202 17.88 -10.52 C:201 16.68 -9.82 O 20.30 -6.30 1 26 2 2 15 1 3 19 1 4 20 1 5 21 1 6 22 1 30 7 -2 31 8 -1 32 9 -2 10 11 1 10 20 2 11 23 2 12 19 2 12 22 1 13 21 2 13 23 1 14 19 1 14 27 2 29 15 -1 16 24 1 33 16 -1 17 29 1 17 33 1 18 25 1 18 27 1 20 21 1 22 28 2 23 25 1 24 25 2 24 26 1 26 28 1 27 28 1 29 30 1 30 31 1 31 32 1 32 33 1 10 34 1', '34 37 O 14.25 -9.82 O 13.05 -11.92 O 9.41 -5.60 O 20.30 -3.50 O 17.87 -2.10 O 11.84 -9.82 O 16.68 -14.02 O 19.09 -12.62 O 19.09 -9.82 C 19.09 -5.60 C 17.88 -6.31 C 10.62 -7.72 C 16.68 -4.20 C 11.84 -5.60 C 14.25 -12.62 O 16.68 -8.43 O 15.47 -10.52 O 14.25 -5.60 C 10.62 -6.31 C 19.09 -4.20 C 17.88 -3.50 C 11.84 -8.43 C 16.68 -5.60 C 15.47 -7.72 C 15.47 -6.31 C 14.25 -8.43 C 13.05 -6.31 C 13.05 -7.72 C 15.47 -11.92 C 16.68 -12.62 C 17.88 -11.92 C 17.88 -10.52 C 16.68 -9.82 O 20.30 -6.30 1 26 2 2 15 1 3 19 1 4 20 1 5 21 1 6 22 1 30 7 -2 31 8 -1 32 9 -2 10 11 1 10 20 2 11 23 2 12 19 2 12 22 1 13 21 2 13 23 1 14 19 1 14 27 2 29 15 -1 16 24 1 33 16 -1 17 29 1 17 33 1 18 25 1 18 27 1 20 21 1 22 28 2 23 25 1 24 25 2 24 26 1 26 28 1 27 28 1 29 30 1 30 31 1 31 32 1 32 33 1 10 34 1', '34 37 O 14.25 -9.82 O 13.05 -11.92 O 9.41 -5.60 O 20.30 -3.50 O 17.87 -2.10 O 11.84 -9.82 O 16.68 -14.02 O 19.09 -12.62 O 19.09 -9.82 C:146 19.09 -5.60 C:110 17.88 -6.31 C:100 10.62 -7.72 C:110 16.68 -4.20 C:95 11.84 -5.60 C:62 14.25 -12.62 O 16.68 -8.43 O 15.47 -10.52 O 14.25 -5.60 C:166 10.62 -6.31 C:138 19.09 -4.20 C:146 17.88 -3.50 C:163 11.84 -8.43 C:122 16.68 -5.60 C:136 15.47 -7.72 C:159 15.47 -6.31 C:179 14.25 -8.43 C:158 13.05 -6.31 C:106 13.05 -7.72 C:78 15.47 -11.92 C:71 16.68 -12.62 C:78 17.88 -11.92 C:76 17.88 -10.52 C:104 16.68 -9.82 O 20.30 -6.30 1 26 2 2 15 1 3 19 1 4 20 1 5 21 1 6 22 1 30 7 -2 31 8 -1 32 9 -2 10 11 1 10 20 2 11 23 2 12 19 2 12 22 1 13 21 2 13 23 1 14 19 1 14 27 2 29 15 -1 16 24 1 33 16 -1 17 29 1 17 33 1 18 25 1 18 27 1 20 21 1 22 28 2 23 25 1 24 25 2 24 26 1 26 28 1 27 28 1 29 30 1 30 31 1 31 32 1 32 33 1 10 34 1', 'C21H20O13', 480.217, 'D+M', 'ph_62_229_14d', 1108, '', '', '1', 1, NULL, NULL),
(4817, 'Aporpinone A', '5-(5-hydroxy-1-hydroxymethyl-4-methyl-pent-2-ynylidene)-5H-furan-2-one', 'Miscellanea', 'Butanolides', '', '[CH3:106][CH:104]([C:103]#[C:102][C:101]([CH2:201]O)=[c:5]1[cH:4][cH:3][c:2](=O)o1)[CH2:105]O', 'CC(C#CC(CO)=c1ccc(=O)o1)CO', '[CH3:17][CH:31]([C:107]#[C:77][C:109]([CH2:61]O)=[c:154]1[cH:140][cH:120][c:169](=O)o1)[CH2:66]O', '15 15 C:106 16.81 -4.68 O 12.05 -9.74 O 19.35 -10.24 O 20.23 -6.12 C:102 17.27 -8.37 C:103 17.56 -6.99 C:3 13.81 -11.50 C:4 15.21 -11.50 C:201 18.02 -10.67 C:105 19.18 -5.19 O 14.51 -9.35 C:101 16.98 -9.74 C:2 13.38 -10.17 C:5 15.64 -10.17 C:104 17.85 -5.62 1 15 1 2 13 2 3 9 1 4 10 1 5 6 3 5 12 1 6 15 1 7 8 2 7 13 1 8 14 1 9 12 1 10 15 1 11 13 1 11 14 1 12 14 2', '15 15 C 16.81 -4.68 O 12.05 -9.74 O 19.35 -10.24 O 20.23 -6.12 C 17.27 -8.37 C 17.56 -6.99 C 13.81 -11.50 C 15.21 -11.50 C 18.02 -10.67 C 19.18 -5.19 O 14.51 -9.35 C 16.98 -9.74 C 13.38 -10.17 C 15.64 -10.17 C 17.85 -5.62 1 15 1 2 13 2 3 9 1 4 10 1 5 6 3 5 12 1 6 15 1 7 8 2 7 13 1 8 14 1 9 12 1 10 15 1 11 13 1 11 14 1 12 14 2', '15 15 C:17 16.81 -4.68 O 12.05 -9.74 O 19.35 -10.24 O 20.23 -6.12 C:77 17.27 -8.37 C:107 17.56 -6.99 C:120 13.81 -11.50 C:140 15.21 -11.50 C:61 18.02 -10.67 C:66 19.18 -5.19 O 14.51 -9.35 C:109 16.98 -9.74 C:169 13.38 -10.17 C:154 15.64 -10.17 C:31 17.85 -5.62 1 15 1 2 13 2 3 9 1 4 10 1 5 6 3 5 12 1 6 15 1 7 8 2 7 13 1 8 14 1 9 12 1 10 15 1 11 13 1 11 14 1 12 14 2', 'C11H12O4', 208.115, 'C', 'ph_62_239_1', 1278, '', '', '2', 1, NULL, NULL),
(4818, '4''''-hidroxyaporpinone A', '', 'Miscellanea', 'Butanolides', '', '[CH3:106][C:104](O)([C:103]#[C:102][C:101]([CH2:201]O)=[c:5]1[cH:4][cH:3][c:2](=O)o1)[CH2:105]O', 'CC(O)(C#CC(CO)=c1ccc(=O)o1)CO', '[CH3:25][C:69](O)([C:105]#[C:79][C:109]([CH2:60]O)=[c:154]1[cH:140][cH:120][c:169](=O)o1)[CH2:70]O', '16 16 C:106 15.52 -4.85 O 10.76 -9.91 O 18.06 -10.41 O 18.94 -6.29 C:102 15.98 -8.54 C:103 16.27 -7.16 C:3 12.52 -11.67 C:4 13.92 -11.67 C:201 16.73 -10.84 C:105 17.89 -5.36 O 13.22 -9.52 C:101 15.69 -9.91 C:2 12.09 -10.34 C:5 14.35 -10.34 C:104 16.56 -5.79 O 16.85 -4.42 1 15 1 2 13 2 3 9 1 4 10 1 5 6 3 5 12 1 6 15 1 7 8 2 7 13 1 8 14 1 9 12 1 10 15 1 11 13 1 11 14 1 12 14 2 15 16 1', '16 16 C 15.52 -4.85 O 10.76 -9.91 O 18.06 -10.41 O 18.94 -6.29 C 15.98 -8.54 C 16.27 -7.16 C 12.52 -11.67 C 13.92 -11.67 C 16.73 -10.84 C 17.89 -5.36 O 13.22 -9.52 C 15.69 -9.91 C 12.09 -10.34 C 14.35 -10.34 C 16.56 -5.79 O 16.85 -4.42 1 15 1 2 13 2 3 9 1 4 10 1 5 6 3 5 12 1 6 15 1 7 8 2 7 13 1 8 14 1 9 12 1 10 15 1 11 13 1 11 14 1 12 14 2 15 16 1', '16 16 C:25 15.52 -4.85 O 10.76 -9.91 O 18.06 -10.41 O 18.94 -6.29 C:79 15.98 -8.54 C:105 16.27 -7.16 C:120 12.52 -11.67 C:140 13.92 -11.67 C:60 16.73 -10.84 C:70 17.89 -5.36 O 13.22 -9.52 C:109 15.69 -9.91 C:169 12.09 -10.34 C:154 14.35 -10.34 C:69 16.56 -5.79 O 16.85 -4.42 1 15 1 2 13 2 3 9 1 4 10 1 5 6 3 5 12 1 6 15 1 7 8 2 7 13 1 8 14 1 9 12 1 10 15 1 11 13 1 11 14 1 12 14 2 15 16 1', 'C11H12O5', 224.115, 'C+M', 'ph_62_239_2', 1278, 'Se ponen 2 comillas y en MSQL quita 1. Con una sola da error', '', '2', 1, NULL, NULL),
(4819, 'Aporpinone B', '5-(1-hydroxymethyl-3-oxiranyl-prop-2-ynylidene)-5H-furan-2-one', 'Miscellanea', 'Butanolides', '', 'O=[c:2]2[cH:3][cH:4][c:5](=[C:101]([C:102]#[C:103][CH:104]1[CH2:105]O1)[CH2:201]O)o2', 'O=c2ccc(=C(C#CC1CO1)CO)o2', 'O=[c:168]2[cH:121][cH:140][c:155](=[C:109]([C:78]#[C:99][CH:49]1[CH2:40]O1)[CH2:61]O)o2', '14 15 O 12.50 -9.91 O 19.80 -10.41 C:102 17.72 -8.54 C:103 18.01 -7.16 C:3 14.26 -11.67 C:4 15.66 -11.67 C:201 18.47 -10.84 O 14.96 -9.52 C:101 17.43 -9.91 C:2 13.83 -10.34 C:5 16.09 -10.34 C:104 18.30 -5.79 C:105 19.23 -4.74 O 17.86 -4.46 1 10 2 2 7 1 3 4 3 3 9 1 4 12 1 5 6 2 5 10 1 6 11 1 7 9 1 8 10 1 8 11 1 9 11 2 13 14 1 12 14 1 12 13 1', '14 15 O 12.50 -9.91 O 19.80 -10.41 C 17.72 -8.54 C 18.01 -7.16 C 14.26 -11.67 C 15.66 -11.67 C 18.47 -10.84 O 14.96 -9.52 C 17.43 -9.91 C 13.83 -10.34 C 16.09 -10.34 C 18.30 -5.79 C 19.23 -4.74 O 17.86 -4.46 1 10 2 2 7 1 3 4 3 3 9 1 4 12 1 5 6 2 5 10 1 6 11 1 7 9 1 8 10 1 8 11 1 9 11 2 13 14 1 12 14 1 12 13 1', '14 15 O 12.50 -9.91 O 19.80 -10.41 C:78 17.72 -8.54 C:99 18.01 -7.16 C:121 14.26 -11.67 C:140 15.66 -11.67 C:61 18.47 -10.84 O 14.96 -9.52 C:109 17.43 -9.91 C:168 13.83 -10.34 C:155 16.09 -10.34 C:49 18.30 -5.79 C:40 19.23 -4.74 O 17.86 -4.46 1 10 2 2 7 1 3 4 3 3 9 1 4 12 1 5 6 2 5 10 1 6 11 1 7 9 1 8 10 1 8 11 1 9 11 2 13 14 1 12 14 1 12 13 1', 'C10H8O4', 192.105, 'C', 'ph_62_239_3', 1278, '', '', '2', 1, NULL, NULL),
(4820, '1''''-acetylaporpinone B', '', 'Miscellanea', 'Butanolides', '', '[CH3:203][C:202](=O)O[CH2:201][C:101]([C:102]#[C:103][CH:104]1[CH2:105]O1)=[c:5]2[cH:4][cH:3][c:2](=O)o2', 'CC(=O)OCC(C#CC1CO1)=c2ccc(=O)o2', '[CH3:21][C:171](=O)O[CH2:61][C:102]([C:78]#[C:98][CH:49]1[CH2:40]O1)=[c:157]2[cH:140][cH:122][c:168](=O)o2', '17 18 O 11.32 -9.97 O 18.62 -10.47 C:102 16.54 -8.60 C:103 16.83 -7.22 C:3 13.08 -11.73 C:4 14.48 -11.73 C:201 17.29 -10.90 C:105 18.05 -4.80 O 16.68 -4.52 O 13.78 -9.58 C:101 16.25 -9.97 C:2 12.65 -10.40 C:5 14.91 -10.40 C:104 17.12 -5.85 C:202 19.66 -11.41 O 20.99 -10.98 C:203 19.37 -12.78 1 12 2 2 7 1 3 4 3 3 11 1 4 14 1 5 6 2 5 12 1 6 13 1 7 11 1 8 9 1 8 14 1 9 14 1 10 12 1 10 13 1 11 13 2 2 15 1 15 16 2 15 17 1', '17 18 O 11.32 -9.97 O 18.62 -10.47 C 16.54 -8.60 C 16.83 -7.22 C 13.08 -11.73 C 14.48 -11.73 C 17.29 -10.90 C 18.05 -4.80 O 16.68 -4.52 O 13.78 -9.58 C 16.25 -9.97 C 12.65 -10.40 C 14.91 -10.40 C 17.12 -5.85 C 19.66 -11.41 O 20.99 -10.98 C 19.37 -12.78 1 12 2 2 7 1 3 4 3 3 11 1 4 14 1 5 6 2 5 12 1 6 13 1 7 11 1 8 9 1 8 14 1 9 14 1 10 12 1 10 13 1 11 13 2 2 15 1 15 16 2 15 17 1', '17 18 O 11.32 -9.97 O 18.62 -10.47 C:78 16.54 -8.60 C:98 16.83 -7.22 C:122 13.08 -11.73 C:140 14.48 -11.73 C:61 17.29 -10.90 C:40 18.05 -4.80 O 16.68 -4.52 O 13.78 -9.58 C:102 16.25 -9.97 C:168 12.65 -10.40 C:157 14.91 -10.40 C:49 17.12 -5.85 C:171 19.66 -11.41 O 20.99 -10.98 C:21 19.37 -12.78 1 12 2 2 7 1 3 4 3 3 11 1 4 14 1 5 6 2 5 12 1 6 13 1 7 11 1 8 9 1 8 14 1 9 14 1 10 12 1 10 13 1 11 13 2 2 15 1 15 16 2 15 17 1', 'C12H10O5', 234.125, 'C', 'ph_62_239_4', 1278, '', '', '2', 1, NULL, NULL),
(4821, 'Fusicoserpenol A', '4a,12a-Dihydroxy-8(17)-fusicoccene', 'Terpenoids', 'Diterpenoids', 'Dolabellanes', '[H][C@:7]13[CH2:6][CH2:5][C@@:4]([CH3:16])(O)[C@:3]1([H])[CH2:2][C@:1]2([CH3:15])[CH2:14][CH2:13][C@:12](O)([CH:18]([CH3:19])[CH3:20])[C@@:11]2([H])[CH2:10][CH2:9][C:8]3=[CH2:17]', '[H][C@]13CC[C@@](C)(O)[C@]1([H])C[C@]2(C)CC[C@](O)(C(C)C)[C@@]2([H])CCC3=C', '[H][C@:52]13[CH2:26][CH2:40][C@@:82]([CH3:24])(O)[C@:51]1([H])[CH2:32][C@:44]2([CH3:24])[CH2:46][CH2:43][C@:89](O)([CH:24]([CH3:18])[CH3:18])[C@@:50]2([H])[CH2:32][CH2:30][C:155]3=[CH2:111]', '25 27 H 12.55 -8.00 H 15.52 -10.97 H 16.92 -6.19 C:17 12.25 -7.06 C:16 14.53 -12.48 C:15 16.92 -10.39 O 13.26 -12.48 C:9 14.53 -6.60 C:6 12.29 -9.63 C:10 15.93 -6.60 C:5 12.51 -11.01 C:14 18.26 -9.42 C:13 19.08 -8.29 C:2 15.93 -9.98 C:8 13.54 -7.59 C:7 13.54 -8.99 C:4 13.89 -11.23 C:3 14.53 -9.98 C:11 16.92 -7.59 C:1 16.92 -8.99 C:12 18.26 -7.16 C:18 18.69 -5.83 O 19.59 -6.73 C:20 20.06 -5.54 C:19 17.76 -4.78 16 1 -1 18 2 -2 19 3 -1 4 15 2 17 5 -1 20 6 -2 17 7 -2 8 10 1 8 15 1 9 11 1 9 16 1 10 19 1 11 17 1 12 13 1 12 20 1 13 21 1 14 18 1 14 20 1 15 16 1 16 18 1 17 18 1 19 20 1 19 21 1 21 22 -1 21 23 -2 22 24 1 22 25 1', '25 27 H 12.55 -8.00 H 15.52 -10.97 H 16.92 -6.19 C 12.25 -7.06 C 14.53 -12.48 C 16.92 -10.39 O 13.26 -12.48 C 14.53 -6.60 C 12.29 -9.63 C 15.93 -6.60 C 12.51 -11.01 C 18.26 -9.42 C 19.08 -8.29 C 15.93 -9.98 C 13.54 -7.59 C 13.54 -8.99 C 13.89 -11.23 C 14.53 -9.98 C 16.92 -7.59 C 16.92 -8.99 C 18.26 -7.16 C 18.69 -5.83 O 19.59 -6.73 C 20.06 -5.54 C 17.76 -4.78 16 1 -1 18 2 -2 19 3 -1 4 15 2 17 5 -1 20 6 -2 17 7 -2 8 10 1 8 15 1 9 11 1 9 16 1 10 19 1 11 17 1 12 13 1 12 20 1 13 21 1 14 18 1 14 20 1 15 16 1 16 18 1 17 18 1 19 20 1 19 21 1 21 22 -1 21 23 -2 22 24 1 22 25 1', '25 27 H 12.55 -8.00 H 15.52 -10.97 H 16.92 -6.19 C:111 12.25 -7.06 C:24 14.53 -12.48 C:24 16.92 -10.39 O 13.26 -12.48 C:30 14.53 -6.60 C:26 12.29 -9.63 C:32 15.93 -6.60 C:40 12.51 -11.01 C:46 18.26 -9.42 C:43 19.08 -8.29 C:32 15.93 -9.98 C:155 13.54 -7.59 C:52 13.54 -8.99 C:82 13.89 -11.23 C:51 14.53 -9.98 C:50 16.92 -7.59 C:44 16.92 -8.99 C:89 18.26 -7.16 C:24 18.69 -5.83 O 19.59 -6.73 C:18 20.06 -5.54 C:18 17.76 -4.78 16 1 -1 18 2 -2 19 3 -1 4 15 2 17 5 -1 20 6 -2 17 7 -2 8 10 1 8 15 1 9 11 1 9 16 1 10 19 1 11 17 1 12 13 1 12 20 1 13 21 1 14 18 1 14 20 1 15 16 1 16 18 1 17 18 1 19 20 1 19 21 1 21 22 -1 21 23 -2 22 24 1 22 25 1', 'C20H34O2', 306.237, 'C', 'ph_62_333_1', 1108, '', '', '1', 1, NULL, NULL),
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