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
(7134, 'Chrysin 7-glucuronide methyl ester', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:206002]O[C:206](=O)[C@H:205]4O[C@@H:201](O[c:7]3[cH:6][c:5](O)[c:10]2[c:4](=O)[cH:3][c:2]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)o[c:9]2[cH:8]3)[C@H:202](O)[C@@H:203](O)[C@@H:204]4O', 'COC(=O)[C@H]4O[C@@H](Oc3cc(O)c2c(=O)cc(c1ccccc1)oc2c3)[C@H](O)[C@@H](O)[C@@H]4O', '[CH3:52]O[C:169](=O)[C@H:76]4O[C@@H:100](O[c:163]3[cH:99][c:161](O)[c:105]2[c:182](=O)[cH:106][c:164]([c:131]1[cH:127][cH:129][cH:132][cH:129][cH:127]1)o[c:157]2[cH:95]3)[C@H:73](O)[C@@H:75](O)[C@@H:72]4O', '32 35 C:206002 7.09 -10.09 O 9.51 -8.69 O 19.23 -14.28 O 16.82 -14.28 O 14.38 -12.89 O 11.96 -14.28 O 9.51 -12.89 C:104 24.08 -8.69 C:105 24.08 -10.09 C:103 22.87 -7.99 C:106 22.87 -10.79 C:102 21.66 -8.69 C:6 15.59 -12.19 C:3 20.44 -12.19 C:8 16.81 -10.09 O 8.30 -10.79 O 14.38 -10.09 O 11.96 -10.09 O 19.23 -10.09 C:206 9.51 -10.09 C:7 15.59 -10.79 C:101 21.66 -10.09 C:5 16.81 -12.89 C:2 20.44 -10.79 C:4 19.23 -12.89 C:9 18.02 -10.79 C:10 18.02 -12.19 C:201 13.17 -10.79 C:202 13.17 -12.19 C:203 11.96 -12.89 C:204 10.74 -12.19 C:205 10.74 -10.79 1 16 1 2 20 2 3 25 2 4 23 1 29 5 -2 30 6 -1 31 7 -2 8 9 2 8 10 1 9 11 1 10 12 2 11 22 2 12 22 1 13 21 2 13 23 1 14 24 2 14 25 1 15 21 1 15 26 2 16 20 1 17 21 1 28 17 -1 18 28 1 18 32 1 19 24 1 19 26 1 32 20 -1 22 24 1 23 27 2 25 27 1 26 27 1 28 29 1 29 30 1 30 31 1 31 32 1', '32 35 C 7.09 -10.09 O 9.51 -8.69 O 19.23 -14.28 O 16.82 -14.28 O 14.38 -12.89 O 11.96 -14.28 O 9.51 -12.89 C 24.08 -8.69 C 24.08 -10.09 C 22.87 -7.99 C 22.87 -10.79 C 21.66 -8.69 C 15.59 -12.19 C 20.44 -12.19 C 16.81 -10.09 O 8.30 -10.79 O 14.38 -10.09 O 11.96 -10.09 O 19.23 -10.09 C 9.51 -10.09 C 15.59 -10.79 C 21.66 -10.09 C 16.81 -12.89 C 20.44 -10.79 C 19.23 -12.89 C 18.02 -10.79 C 18.02 -12.19 C 13.17 -10.79 C 13.17 -12.19 C 11.96 -12.89 C 10.74 -12.19 C 10.74 -10.79 1 16 1 2 20 2 3 25 2 4 23 1 29 5 -2 30 6 -1 31 7 -2 8 9 2 8 10 1 9 11 1 10 12 2 11 22 2 12 22 1 13 21 2 13 23 1 14 24 2 14 25 1 15 21 1 15 26 2 16 20 1 17 21 1 28 17 -1 18 28 1 18 32 1 19 24 1 19 26 1 32 20 -1 22 24 1 23 27 2 25 27 1 26 27 1 28 29 1 29 30 1 30 31 1 31 32 1', '32 35 C:52 7.09 -10.09 O 9.51 -8.69 O 19.23 -14.28 O 16.82 -14.28 O 14.38 -12.89 O 11.96 -14.28 O 9.51 -12.89 C:132 24.08 -8.69 C:129 24.08 -10.09 C:129 22.87 -7.99 C:127 22.87 -10.79 C:127 21.66 -8.69 C:99 15.59 -12.19 C:106 20.44 -12.19 C:95 16.81 -10.09 O 8.30 -10.79 O 14.38 -10.09 O 11.96 -10.09 O 19.23 -10.09 C:169 9.51 -10.09 C:163 15.59 -10.79 C:131 21.66 -10.09 C:161 16.81 -12.89 C:164 20.44 -10.79 C:182 19.23 -12.89 C:157 18.02 -10.79 C:105 18.02 -12.19 C:100 13.17 -10.79 C:73 13.17 -12.19 C:75 11.96 -12.89 C:72 10.74 -12.19 C:76 10.74 -10.79 1 16 1 2 20 2 3 25 2 4 23 1 29 5 -2 30 6 -1 31 7 -2 8 9 2 8 10 1 9 11 1 10 12 2 11 22 2 12 22 1 13 21 2 13 23 1 14 24 2 14 25 1 15 21 1 15 26 2 16 20 1 17 21 1 28 17 -1 18 28 1 18 32 1 19 24 1 19 26 1 32 20 -1 22 24 1 23 27 2 25 27 1 26 27 1 28 29 1 29 30 1 30 31 1 31 32 1', 'C22H20O10', 444.229, 'D', 'ph61_433_2b', 630, '', '', '1', 1, NULL, NULL),
(7135, '', '12R,15-Dihydroxylabda-8(17),13Z-dien-19-oic acid', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]12[CH2:6][CH2:7][C:8](=[CH2:17])[C@H:9]([CH2:11][C@@H:12](O)[C:13]([CH3:16])=[CH:14][CH2:15]O)[C@@:10]1([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]2([CH3:18])[C:19](=O)O', '[H][C@@]12CCC(=C)[C@H](C[C@@H](O)C(C)=CCO)[C@@]1(C)CCC[C@]2(C)C(=O)O', '[H][C@@:58]12[CH2:28][CH2:40][C:151](=[CH2:107])[C@H:54]([CH2:32][C@@H:69](O)[C:143]([CH3:19])=[CH:127][CH2:59]O)[C@@:42]1([CH3:14])[CH2:41][CH2:22][CH2:40][C@:46]2([CH3:30])[C:182](=O)O', '25 26 H 14.31 -13.74 C:17 18.00 -10.65 C:16 15.54 -6.40 C:18 14.03 -14.55 C:20 14.31 -9.94 O 12.55 -15.88 O 20.43 -6.38 O 10.76 -14.24 O 17.99 -9.22 C:14 18.00 -6.40 C:15 19.22 -7.09 C:2 11.85 -11.37 C:7 16.78 -12.79 C:3 11.85 -12.79 C:1 13.08 -10.65 C:6 15.54 -13.50 C:11 15.54 -9.22 C:8 16.78 -11.37 C:13 16.78 -7.11 C:19 12.13 -14.54 C:12 16.78 -8.52 C:9 15.54 -10.65 C:5 14.31 -12.79 C:4 13.08 -13.50 C:10 14.31 -11.37 23 1 -2 2 18 2 3 19 1 24 4 -2 25 5 -1 6 20 2 7 11 1 8 20 1 21 9 -2 10 11 1 10 19 2 12 14 1 12 15 1 13 16 1 13 18 1 14 24 1 15 25 1 16 23 1 17 21 1 22 17 -1 18 22 1 19 21 1 24 20 -1 22 25 1 23 24 1 23 25 1', '25 26 H 14.31 -13.74 C 18.00 -10.65 C 15.54 -6.40 C 14.03 -14.55 C 14.31 -9.94 O 12.55 -15.88 O 20.43 -6.38 O 10.76 -14.24 O 17.99 -9.22 C 18.00 -6.40 C 19.22 -7.09 C 11.85 -11.37 C 16.78 -12.79 C 11.85 -12.79 C 13.08 -10.65 C 15.54 -13.50 C 15.54 -9.22 C 16.78 -11.37 C 16.78 -7.11 C 12.13 -14.54 C 16.78 -8.52 C 15.54 -10.65 C 14.31 -12.79 C 13.08 -13.50 C 14.31 -11.37 23 1 -2 2 18 2 3 19 1 24 4 -2 25 5 -1 6 20 2 7 11 1 8 20 1 21 9 -2 10 11 1 10 19 2 12 14 1 12 15 1 13 16 1 13 18 1 14 24 1 15 25 1 16 23 1 17 21 1 22 17 -1 18 22 1 19 21 1 24 20 -1 22 25 1 23 24 1 23 25 1', '25 26 H 14.31 -13.74 C:107 18.00 -10.65 C:19 15.54 -6.40 C:30 14.03 -14.55 C:14 14.31 -9.94 O 12.55 -15.88 O 20.43 -6.38 O 10.76 -14.24 O 17.99 -9.22 C:127 18.00 -6.40 C:59 19.22 -7.09 C:22 11.85 -11.37 C:40 16.78 -12.79 C:40 11.85 -12.79 C:41 13.08 -10.65 C:28 15.54 -13.50 C:32 15.54 -9.22 C:151 16.78 -11.37 C:143 16.78 -7.11 C:182 12.13 -14.54 C:69 16.78 -8.52 C:54 15.54 -10.65 C:58 14.31 -12.79 C:46 13.08 -13.50 C:42 14.31 -11.37 23 1 -2 2 18 2 3 19 1 24 4 -2 25 5 -1 6 20 2 7 11 1 8 20 1 21 9 -2 10 11 1 10 19 2 12 14 1 12 15 1 13 16 1 13 18 1 14 24 1 15 25 1 16 23 1 17 21 1 22 17 -1 18 22 1 19 21 1 24 20 -1 22 25 1 23 24 1 23 25 1', 'C20H32O4', 336.22, 'M', 'ph69_518_3d', 2420, '', '', '1', 1, NULL, NULL),
(7137, 'rel-(2R,3S,6R,7S,8S,9S,13R,14S,15S)-(4E,11E)-8,14,15-Triacetoxy-3-(benzoyloxy)-6,9-epoxy-9-hydroxy-7', '', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[CH3:7004][CH:7003]=[C:7002]([CH3:7201])[C:7001](=O)O[C@@H:7]1[C@H:8](O[C:8001]([CH3:8002])=O)[C@:9]4(O)O[C@@:6]1([CH3:17])[CH:5]=[C:4]3[C@@H:3](O[C:3001](=O)[c:3002]2[cH:3003][cH:3004][cH:3005][cH:3006][cH:3007]2)[C@H:2]([CH3:16])[CH2:1][C@:15]3(O[C:15001]([CH3:15002])=O)[C@@H:14](O[C:14001]([CH3:14002])=O)[C@H:13]([CH3:20])[CH:12]=[CH:11][C@:10]4([CH3:18])[CH3:19]', 'CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@]4(O)O[C@@]1(C)C=C3[C@@H](OC(=O)c2ccccc2)[C@H](C)C[C@]3(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)C=C[C@]4(C)C', '[CH3:14][CH:138]=[C:128]([CH3:12])[C:165](=O)O[C@@H:73]1[C@H:71](O[C:169]([CH3:21])=O)[C@:105]4(O)O[C@@:82]1([CH3:21])[CH:140]=[C:134]3[C@@H:80](O[C:166](=O)[c:131]2[cH:130][cH:132][cH:128][cH:132][cH:130]2)[C@H:38]([CH3:20])[CH2:39][C@:91]3(O[C:169]([CH3:22])=O)[C@@H:79](O[C:170]([CH3:21])=O)[C@H:39]([CH3:20])[CH:135]=[CH:140][C@:42]4([CH3:24])[CH3:20]', '50 53 C:7004 12.16 -16.73 C:14002 18.31 -4.95 C:8002 20.23 -17.38 C:15002 14.74 -5.60 C:7201 14.97 -17.07 C:20 19.51 -8.47 C:16 12.33 -9.81 C:18 21.43 -11.27 C:19 21.60 -12.63 C:17 15.36 -12.46 O 19.52 -7.05 O 21.32 -15.16 O 13.51 -7.67 O 14.70 -13.42 O 11.76 -10.81 O 21.06 -14.28 C:7003 13.02 -15.61 C:12 18.31 -10.41 C:11 19.64 -10.87 C:5 16.99 -11.42 C:3005 10.12 -15.58 C:3004 11.51 -15.64 C:3006 9.49 -14.34 C:3003 12.27 -14.48 C:3007 10.24 -13.16 C:1 14.55 -8.70 O 17.09 -7.05 O 18.96 -15.50 O 16.60 -14.88 O 13.79 -12.12 O 15.93 -7.74 O 18.60 -12.44 C:14001 18.31 -6.35 C:8001 20.23 -16.01 C:15001 14.74 -7.00 C:7002 14.41 -15.79 C:7001 15.24 -14.71 C:3001 12.39 -12.05 C:4 15.88 -10.52 C:3002 11.63 -13.23 C:13 18.31 -9.12 C:2 13.72 -9.81 C:3 14.55 -10.94 C:14 17.09 -8.42 C:7 17.42 -13.78 C:8 18.77 -14.14 C:10 20.34 -12.09 C:6 16.73 -12.56 C:9 19.98 -13.44 C:15 15.88 -9.12 1 17 1 2 33 1 3 34 1 4 35 1 5 36 1 41 6 -2 42 7 -2 47 8 -1 47 9 -2 48 10 -1 11 33 2 12 34 2 13 35 2 14 37 2 15 38 2 49 16 -1 17 36 2 18 19 2 18 41 1 19 47 1 20 39 2 20 48 1 21 22 1 21 23 2 22 24 2 23 25 1 24 40 1 25 40 2 26 42 1 26 50 1 27 33 1 44 27 -1 28 34 1 46 28 -1 29 37 1 45 29 -1 30 38 1 43 30 -1 31 35 1 50 31 -1 32 48 1 32 49 1 36 37 1 38 40 1 39 43 1 39 50 1 41 44 1 42 43 1 44 50 1 45 46 1 45 48 1 46 49 1 47 49 1', '50 53 C 12.16 -16.73 C 18.31 -4.95 C 20.23 -17.38 C 14.74 -5.60 C 14.97 -17.07 C 19.51 -8.47 C 12.33 -9.81 C 21.43 -11.27 C 21.60 -12.63 C 15.36 -12.46 O 19.52 -7.05 O 21.32 -15.16 O 13.51 -7.67 O 14.70 -13.42 O 11.76 -10.81 O 21.06 -14.28 C 13.02 -15.61 C 18.31 -10.41 C 19.64 -10.87 C 16.99 -11.42 C 10.12 -15.58 C 11.51 -15.64 C 9.49 -14.34 C 12.27 -14.48 C 10.24 -13.16 C 14.55 -8.70 O 17.09 -7.05 O 18.96 -15.50 O 16.60 -14.88 O 13.79 -12.12 O 15.93 -7.74 O 18.60 -12.44 C 18.31 -6.35 C 20.23 -16.01 C 14.74 -7.00 C 14.41 -15.79 C 15.24 -14.71 C 12.39 -12.05 C 15.88 -10.52 C 11.63 -13.23 C 18.31 -9.12 C 13.72 -9.81 C 14.55 -10.94 C 17.09 -8.42 C 17.42 -13.78 C 18.77 -14.14 C 20.34 -12.09 C 16.73 -12.56 C 19.98 -13.44 C 15.88 -9.12 1 17 1 2 33 1 3 34 1 4 35 1 5 36 1 41 6 -2 42 7 -2 47 8 -1 47 9 -2 48 10 -1 11 33 2 12 34 2 13 35 2 14 37 2 15 38 2 49 16 -1 17 36 2 18 19 2 18 41 1 19 47 1 20 39 2 20 48 1 21 22 1 21 23 2 22 24 2 23 25 1 24 40 1 25 40 2 26 42 1 26 50 1 27 33 1 44 27 -1 28 34 1 46 28 -1 29 37 1 45 29 -1 30 38 1 43 30 -1 31 35 1 50 31 -1 32 48 1 32 49 1 36 37 1 38 40 1 39 43 1 39 50 1 41 44 1 42 43 1 44 50 1 45 46 1 45 48 1 46 49 1 47 49 1', '50 53 C:14 12.16 -16.73 C:21 18.31 -4.95 C:21 20.23 -17.38 C:22 14.74 -5.60 C:12 14.97 -17.07 C:20 19.51 -8.47 C:20 12.33 -9.81 C:24 21.43 -11.27 C:20 21.60 -12.63 C:21 15.36 -12.46 O 19.52 -7.05 O 21.32 -15.16 O 13.51 -7.67 O 14.70 -13.42 O 11.76 -10.81 O 21.06 -14.28 C:138 13.02 -15.61 C:135 18.31 -10.41 C:140 19.64 -10.87 C:140 16.99 -11.42 C:128 10.12 -15.58 C:132 11.51 -15.64 C:132 9.49 -14.34 C:130 12.27 -14.48 C:130 10.24 -13.16 C:39 14.55 -8.70 O 17.09 -7.05 O 18.96 -15.50 O 16.60 -14.88 O 13.79 -12.12 O 15.93 -7.74 O 18.60 -12.44 C:170 18.31 -6.35 C:169 20.23 -16.01 C:169 14.74 -7.00 C:128 14.41 -15.79 C:165 15.24 -14.71 C:166 12.39 -12.05 C:134 15.88 -10.52 C:131 11.63 -13.23 C:39 18.31 -9.12 C:38 13.72 -9.81 C:80 14.55 -10.94 C:79 17.09 -8.42 C:73 17.42 -13.78 C:71 18.77 -14.14 C:42 20.34 -12.09 C:82 16.73 -12.56 C:105 19.98 -13.44 C:91 15.88 -9.12 1 17 1 2 33 1 3 34 1 4 35 1 5 36 1 41 6 -2 42 7 -2 47 8 -1 47 9 -2 48 10 -1 11 33 2 12 34 2 13 35 2 14 37 2 15 38 2 49 16 -1 17 36 2 18 19 2 18 41 1 19 47 1 20 39 2 20 48 1 21 22 1 21 23 2 22 24 2 23 25 1 24 40 1 25 40 2 26 42 1 26 50 1 27 33 1 44 27 -1 28 34 1 46 28 -1 29 37 1 45 29 -1 30 38 1 43 30 -1 31 35 1 50 31 -1 32 48 1 32 49 1 36 37 1 38 40 1 39 43 1 39 50 1 41 44 1 42 43 1 44 50 1 45 46 1 45 48 1 46 49 1 47 49 1', 'C38H48O12', 696.399, 'C', 'hca03_280_1', 1870, '', '', '1', 1, NULL, NULL),
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(7145, 'Cheiradone A', '', 'Terpenoids', 'Diterpenoids', 'Myrsinanes', '[H][C@@:11]34[CH:9]=[CH:8][C@@H:7](O)[C@@:6]5([CH2:17]O[C:17001]([CH3:17002])=O)[C@H:5](O[C:5001](=O)[c:5002]1[cH:5007][cH:5006][cH:5005][cH:5004][cH:5003]1)[C@@:4]2([H])[C@@H:3](O[C:3001]([CH3:3002])=O)[C@@H:2]([CH3:16])[CH2:1][C@:15]2(O)[C:14](=O)[C@@:13]([CH3:20])(O[C@@:10]3([CH3:18])[CH3:19])[C@:12]45[H]', '[H][C@@]34C=C[C@@H](O)[C@@]5(COC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@]2([H])[C@@H](OC(C)=O)[C@@H](C)C[C@]2(O)C(=O)[C@@](C)(O[C@@]3(C)C)[C@]45[H]', '[H][C@@:47]34[CH:129]=[CH:127][C@@H:66](O)[C@@:48]5([CH2:60]O[C:173]([CH3:21])=O)[C@H:69](O[C:166](=O)[c:130]1[cH:129][cH:129][cH:134][cH:129][cH:129]1)[C@@:49]2([H])[C@@H:79](O[C:171]([CH3:21])=O)[C@@H:36]([CH3:15])[CH2:46][C@:85]2(O)[C:206](=O)[C@@:85]([CH3:25])(O[C@@:80]3([CH3:30])[CH3:23])[C@:41]45[H]', '44 48 H 18.07 -7.10 H 13.77 -11.36 H 15.91 -7.33 C:17002 18.35 -14.13 C:3002 11.15 -15.01 C:16 9.74 -11.42 C:18 17.95 -5.56 C:19 16.72 -4.81 C:20 13.91 -6.40 O 15.91 -14.13 O 9.92 -12.92 O 13.13 -13.08 O 12.35 -6.84 O 18.38 -11.33 O 12.09 -7.89 C:8 18.44 -9.90 C:9 18.44 -8.42 C:5005 14.84 -17.47 C:5006 13.54 -16.95 C:5004 15.94 -16.61 C:5007 13.34 -15.57 C:5003 15.74 -15.22 C:17 15.91 -11.32 C:1 11.27 -9.35 O 17.14 -12.02 O 12.34 -12.88 O 15.08 -12.18 O 15.27 -6.22 C:17001 17.14 -13.42 C:3001 11.15 -13.61 C:5001 14.24 -13.29 C:14 13.35 -7.84 C:5002 14.44 -14.70 C:2 11.01 -10.81 C:7 17.17 -10.62 C:3 12.30 -11.50 C:5 14.76 -10.81 C:10 16.70 -6.23 C:11 17.17 -7.69 C:13 14.76 -7.51 C:4 13.35 -10.47 C:15 12.71 -9.15 C:12 15.91 -8.42 C:6 15.91 -9.90 39 1 -2 41 2 -2 43 3 -1 4 29 1 5 30 1 34 6 -1 38 7 -2 38 8 -1 40 9 -2 10 29 2 11 30 2 12 31 2 13 32 2 35 14 -1 42 15 -1 16 17 2 16 35 1 17 39 1 18 19 1 18 20 2 19 21 2 20 22 1 21 33 1 22 33 2 23 25 1 44 23 -2 24 34 1 24 42 1 25 29 1 26 30 1 36 26 -1 27 31 1 37 27 -2 28 38 1 28 40 1 31 33 1 32 40 1 32 42 1 34 36 1 35 44 1 36 41 1 37 41 1 37 44 1 38 39 1 39 43 1 40 43 1 41 42 1 43 44 1', '44 48 H 18.07 -7.10 H 13.77 -11.36 H 15.91 -7.33 C 18.35 -14.13 C 11.15 -15.01 C 9.74 -11.42 C 17.95 -5.56 C 16.72 -4.81 C 13.91 -6.40 O 15.91 -14.13 O 9.92 -12.92 O 13.13 -13.08 O 12.35 -6.84 O 18.38 -11.33 O 12.09 -7.89 C 18.44 -9.90 C 18.44 -8.42 C 14.84 -17.47 C 13.54 -16.95 C 15.94 -16.61 C 13.34 -15.57 C 15.74 -15.22 C 15.91 -11.32 C 11.27 -9.35 O 17.14 -12.02 O 12.34 -12.88 O 15.08 -12.18 O 15.27 -6.22 C 17.14 -13.42 C 11.15 -13.61 C 14.24 -13.29 C 13.35 -7.84 C 14.44 -14.70 C 11.01 -10.81 C 17.17 -10.62 C 12.30 -11.50 C 14.76 -10.81 C 16.70 -6.23 C 17.17 -7.69 C 14.76 -7.51 C 13.35 -10.47 C 12.71 -9.15 C 15.91 -8.42 C 15.91 -9.90 39 1 -2 41 2 -2 43 3 -1 4 29 1 5 30 1 34 6 -1 38 7 -2 38 8 -1 40 9 -2 10 29 2 11 30 2 12 31 2 13 32 2 35 14 -1 42 15 -1 16 17 2 16 35 1 17 39 1 18 19 1 18 20 2 19 21 2 20 22 1 21 33 1 22 33 2 23 25 1 44 23 -2 24 34 1 24 42 1 25 29 1 26 30 1 36 26 -1 27 31 1 37 27 -2 28 38 1 28 40 1 31 33 1 32 40 1 32 42 1 34 36 1 35 44 1 36 41 1 37 41 1 37 44 1 38 39 1 39 43 1 40 43 1 41 42 1 43 44 1', '44 48 H 18.07 -7.10 H 13.77 -11.36 H 15.91 -7.33 C:21 18.35 -14.13 C:21 11.15 -15.01 C:15 9.74 -11.42 C:30 17.95 -5.56 C:23 16.72 -4.81 C:25 13.91 -6.40 O 15.91 -14.13 O 9.92 -12.92 O 13.13 -13.08 O 12.35 -6.84 O 18.38 -11.33 O 12.09 -7.89 C:127 18.44 -9.90 C:129 18.44 -8.42 C:134 14.84 -17.47 C:129 13.54 -16.95 C:129 15.94 -16.61 C:129 13.34 -15.57 C:129 15.74 -15.22 C:60 15.91 -11.32 C:46 11.27 -9.35 O 17.14 -12.02 O 12.34 -12.88 O 15.08 -12.18 O 15.27 -6.22 C:173 17.14 -13.42 C:171 11.15 -13.61 C:166 14.24 -13.29 C:206 13.35 -7.84 C:130 14.44 -14.70 C:36 11.01 -10.81 C:66 17.17 -10.62 C:79 12.30 -11.50 C:69 14.76 -10.81 C:80 16.70 -6.23 C:47 17.17 -7.69 C:85 14.76 -7.51 C:49 13.35 -10.47 C:85 12.71 -9.15 C:41 15.91 -8.42 C:48 15.91 -9.90 39 1 -2 41 2 -2 43 3 -1 4 29 1 5 30 1 34 6 -1 38 7 -2 38 8 -1 40 9 -2 10 29 2 11 30 2 12 31 2 13 32 2 35 14 -1 42 15 -1 16 17 2 16 35 1 17 39 1 18 19 1 18 20 2 19 21 2 20 22 1 21 33 1 22 33 2 23 25 1 44 23 -2 24 34 1 24 42 1 25 29 1 26 30 1 36 26 -1 27 31 1 37 27 -2 28 38 1 28 40 1 31 33 1 32 40 1 32 42 1 34 36 1 35 44 1 36 41 1 37 41 1 37 44 1 38 39 1 39 43 1 40 43 1 41 42 1 43 44 1', 'C31H38O10', 570.35, 'C', 'hca00_2751_2', 5, '', '', '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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-14.64 O 18.79 -12.30 O 11.79 -8.25 O 14.13 -13.89 O 17.57 -6.83 O 11.11 -9.61 C:3001 10.12 -15.36 C:10001 18.96 -6.65 C:15001 9.83 -9.06 C:14001 12.41 -7.00 C:5001 13.34 -15.05 C:8001 20.00 -11.60 C:7 16.26 -12.35 C:14002 11.63 -5.82 C:5002 13.93 -16.31 C:8002 21.23 -12.30 C:2 9.98 -12.53 C:8 17.58 -11.61 C:3 11.30 -13.23 C:14 12.36 -9.52 C:5 13.82 -12.53 C:10 17.01 -8.16 C:9 17.58 -10.12 C:13 13.82 -9.19 C:4 12.36 -12.19 C:11 16.26 -9.39 C:12 15.00 -10.12 C:15 11.72 -10.87 C:6 15.00 -11.61 56 1 -2 58 2 -2 59 3 -2 60 4 -1 5 40 1 6 41 1 7 42 1 8 49 1 9 49 1 50 10 -1 55 11 -2 57 12 -1 13 40 2 14 41 2 15 42 2 16 43 2 17 44 2 18 45 2 19 46 2 20 22 2 20 24 1 21 23 2 21 25 1 22 31 1 23 32 1 24 47 2 25 48 2 26 31 2 26 47 1 27 32 2 27 48 1 28 33 1 62 28 -2 29 50 1 29 61 1 30 55 1 30 56 1 57 33 -2 34 40 1 52 34 -1 35 45 1 51 35 -1 36 43 1 53 36 -2 37 44 1 54 37 -2 38 41 1 55 38 -1 39 42 1 61 39 -1 43 47 1 44 48 1 45 49 1 46 51 1 46 62 1 50 52 1 51 56 1 52 58 1 53 57 1 53 61 1 54 58 1 54 62 1 55 59 1 56 59 1 57 60 1 58 61 1 59 60 1 60 62 1', '62 68 H 18.51 -10.56 H 12.79 -13.10 H 15.64 -8.68 H 15.00 -9.02 C 10.12 -16.75 C 19.50 -5.35 C 9.37 -7.75 C 22.44 -11.59 C 21.23 -13.70 C 8.69 -13.16 C 16.01 -7.18 C 14.15 -7.75 O 8.90 -14.67 O 19.68 -7.85 O 8.85 -10.05 O 13.73 -6.54 O 11.94 -15.08 O 19.99 -10.20 O 16.26 -13.75 C 11.46 -3.40 C 13.72 -18.73 C 10.06 -3.50 C 15.12 -18.86 C 12.24 -4.56 C 13.13 -17.45 C 10.23 -5.92 C 15.34 -16.43 C 13.47 -11.38 C 10.25 -11.05 C 18.27 -8.87 N 9.45 -4.76 N 15.92 -17.70 O 13.13 -10.33 O 11.32 -14.64 O 18.79 -12.30 O 11.79 -8.25 O 14.13 -13.89 O 17.57 -6.83 O 11.11 -9.61 C 10.12 -15.36 C 18.96 -6.65 C 9.83 -9.06 C 12.41 -7.00 C 13.34 -15.05 C 20.00 -11.60 C 16.26 -12.35 C 11.63 -5.82 C 13.93 -16.31 C 21.23 -12.30 C 9.98 -12.53 C 17.58 -11.61 C 11.30 -13.23 C 12.36 -9.52 C 13.82 -12.53 C 17.01 -8.16 C 17.58 -10.12 C 13.82 -9.19 C 12.36 -12.19 C 16.26 -9.39 C 15.00 -10.12 C 11.72 -10.87 C 15.00 -11.61 56 1 -2 58 2 -2 59 3 -2 60 4 -1 5 40 1 6 41 1 7 42 1 8 49 1 9 49 1 50 10 -1 55 11 -2 57 12 -1 13 40 2 14 41 2 15 42 2 16 43 2 17 44 2 18 45 2 19 46 2 20 22 2 20 24 1 21 23 2 21 25 1 22 31 1 23 32 1 24 47 2 25 48 2 26 31 2 26 47 1 27 32 2 27 48 1 28 33 1 62 28 -2 29 50 1 29 61 1 30 55 1 30 56 1 57 33 -2 34 40 1 52 34 -1 35 45 1 51 35 -1 36 43 1 53 36 -2 37 44 1 54 37 -2 38 41 1 55 38 -1 39 42 1 61 39 -1 43 47 1 44 48 1 45 49 1 46 51 1 46 62 1 50 52 1 51 56 1 52 58 1 53 57 1 53 61 1 54 58 1 54 62 1 55 59 1 56 59 1 57 60 1 58 61 1 59 60 1 60 62 1', '62 68 H 18.51 -10.56 H 12.79 -13.10 H 15.64 -8.68 H 15.00 -9.02 C:21 10.12 -16.75 C:20 19.50 -5.35 C:23 9.37 -7.75 C:30 22.44 -11.59 C:18 21.23 -13.70 C:14 8.69 -13.16 C:25 16.01 -7.18 C:22 14.15 -7.75 O 8.90 -14.67 O 19.68 -7.85 O 8.85 -10.05 O 13.73 -6.54 O 11.94 -15.08 O 19.99 -10.20 O 16.26 -13.75 C:124 11.46 -3.40 C:123 13.72 -18.73 C:154 10.06 -3.50 C:154 15.12 -18.86 C:138 12.24 -4.56 C:137 13.13 -17.45 C:151 10.23 -5.92 C:150 15.34 -16.43 C:62 13.47 -11.38 C:43 10.25 -11.05 C:35 18.27 -8.87 N 9.45 -4.76 N 15.92 -17.70 O 13.13 -10.33 O 11.32 -14.64 O 18.79 -12.30 O 11.79 -8.25 O 14.13 -13.89 O 17.57 -6.83 O 11.11 -9.61 C:168 10.12 -15.36 C:169 18.96 -6.65 C:170 9.83 -9.06 C:166 12.41 -7.00 C:166 13.34 -15.05 C:175 20.00 -11.60 C:204 16.26 -12.35 C:126 11.63 -5.82 C:126 13.93 -16.31 C:34 21.23 -12.30 C:36 9.98 -12.53 C:71 17.58 -11.61 C:78 11.30 -13.23 C:84 12.36 -9.52 C:68 13.82 -12.53 C:78 17.01 -8.16 C:30 17.58 -10.12 C:90 13.82 -9.19 C:52 12.36 -12.19 C:42 16.26 -9.39 C:42 15.00 -10.12 C:90 11.72 -10.87 C:62 15.00 -11.61 56 1 -2 58 2 -2 59 3 -2 60 4 -1 5 40 1 6 41 1 7 42 1 8 49 1 9 49 1 50 10 -1 55 11 -2 57 12 -1 13 40 2 14 41 2 15 42 2 16 43 2 17 44 2 18 45 2 19 46 2 20 22 2 20 24 1 21 23 2 21 25 1 22 31 1 23 32 1 24 47 2 25 48 2 26 31 2 26 47 1 27 32 2 27 48 1 28 33 1 62 28 -2 29 50 1 29 61 1 30 55 1 30 56 1 57 33 -2 34 40 1 52 34 -1 35 45 1 51 35 -1 36 43 1 53 36 -2 37 44 1 54 37 -2 38 41 1 55 38 -1 39 42 1 61 39 -1 43 47 1 44 48 1 45 49 1 46 51 1 46 62 1 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(7168, 'Teuvincenone E', '(16S)-12,16-Epoxy-11,14-dihydroxy-17(15-->16),18(4-->3)-diabeo-abieta-3,5,8,11,13-pentaene-2,7-dione', 'Terpenoids', 'Diterpenoids', 'Abeo-Abietanes', '[CH3:19][C:3]4=[C:4]([CH3:18])[C:5]3=[CH:6][C:7](=O)[c:8]2[c:14](O)[c:13]1[CH2:15][C@H:16]([CH3:17])O[c:12]1[c:11](O)[c:9]2[C@@:10]3([CH3:20])[CH2:1][C:2]4=O', 'CC4=C(C)C3=CC(=O)c2c(O)c1C[C@H](C)Oc1c(O)c2[C@@]3(C)CC4=O', '[CH3:12][C:131]4=[C:146]([CH3:17])[C:161]3=[CH:124][C:189](=O)[c:109]2[c:155](O)[c:112]1[CH2:34][C@H:83]([CH3:22])O[c:155]1[c:136](O)[c:134]2[C@@:43]3([CH3:25])[CH2:45][C:197]4=O', '25 28 C:19 11.30 -14.25 C:18 13.71 -15.64 C:17 19.73 -6.63 C:20 14.95 -10.71 O 18.60 -14.24 O 11.29 -11.50 O 19.84 -12.10 O 15.01 -9.30 C:6 16.18 -14.27 C:15 19.63 -9.06 C:1 13.71 -11.42 O 17.70 -7.99 C:7 17.41 -13.56 C:2 12.49 -12.15 C:3 12.49 -13.56 C:4 13.71 -14.27 C:5 14.95 -13.56 C:14 18.64 -11.42 C:11 16.18 -10.00 C:13 18.64 -10.00 C:12 17.41 -9.31 C:8 17.41 -12.15 C:9 16.18 -11.42 C:16 19.05 -7.82 C:10 14.95 -12.15 1 15 1 2 16 1 24 3 -1 25 4 -1 5 13 2 6 14 2 7 18 1 8 19 1 9 13 1 9 17 2 10 20 1 10 24 1 11 14 1 11 25 1 12 21 1 12 24 1 13 22 1 14 15 1 15 16 2 16 17 1 17 25 1 18 20 2 18 22 1 19 21 2 19 23 1 20 21 1 22 23 2 23 25 1', '25 28 C 11.30 -14.25 C 13.71 -15.64 C 19.73 -6.63 C 14.95 -10.71 O 18.60 -14.24 O 11.29 -11.50 O 19.84 -12.10 O 15.01 -9.30 C 16.18 -14.27 C 19.63 -9.06 C 13.71 -11.42 O 17.70 -7.99 C 17.41 -13.56 C 12.49 -12.15 C 12.49 -13.56 C 13.71 -14.27 C 14.95 -13.56 C 18.64 -11.42 C 16.18 -10.00 C 18.64 -10.00 C 17.41 -9.31 C 17.41 -12.15 C 16.18 -11.42 C 19.05 -7.82 C 14.95 -12.15 1 15 1 2 16 1 24 3 -1 25 4 -1 5 13 2 6 14 2 7 18 1 8 19 1 9 13 1 9 17 2 10 20 1 10 24 1 11 14 1 11 25 1 12 21 1 12 24 1 13 22 1 14 15 1 15 16 2 16 17 1 17 25 1 18 20 2 18 22 1 19 21 2 19 23 1 20 21 1 22 23 2 23 25 1', '25 28 C:12 11.30 -14.25 C:17 13.71 -15.64 C:22 19.73 -6.63 C:25 14.95 -10.71 O 18.60 -14.24 O 11.29 -11.50 O 19.84 -12.10 O 15.01 -9.30 C:124 16.18 -14.27 C:34 19.63 -9.06 C:45 13.71 -11.42 O 17.70 -7.99 C:189 17.41 -13.56 C:197 12.49 -12.15 C:131 12.49 -13.56 C:146 13.71 -14.27 C:161 14.95 -13.56 C:155 18.64 -11.42 C:136 16.18 -10.00 C:112 18.64 -10.00 C:155 17.41 -9.31 C:109 17.41 -12.15 C:134 16.18 -11.42 C:83 19.05 -7.82 C:43 14.95 -12.15 1 15 1 2 16 1 24 3 -1 25 4 -1 5 13 2 6 14 2 7 18 1 8 19 1 9 13 1 9 17 2 10 20 1 10 24 1 11 14 1 11 25 1 12 21 1 12 24 1 13 22 1 14 15 1 15 16 2 16 17 1 17 25 1 18 20 2 18 22 1 19 21 2 19 23 1 20 21 1 22 23 2 23 25 1', 'C20H20O5', 340.211, 'C', 'ph29_2710_1', 257, '', '', '2', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(7186, 'DO-III', '', 'Terpenoids', 'Diterpenoids', 'Spatanes', '[H][C@@:9]12[C@H:1]([CH3:11])[CH2:2][CH2:3][C@:10]1(O[C:10001]([CH3:10002])=O)[C@@:4]3([CH3:12])[C@@H:5](O[C:5001]([CH3:5002])=O)[CH2:6][C@@H:7]([C:13]([CH3:14])=[CH:15][CH2:16][CH:17]=[C:18]([CH3:19])[CH3:20])[C@@:8]23[H]', '[H][C@@]12[C@H](C)CC[C@]1(OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@H](C(C)=CCC=C(C)C)[C@@]23[H]', '[H][C@@:41]12[C@H:35]([CH3:14])[CH2:33][CH2:36][C@:88]1(O[C:170]([CH3:21])=O)[C@@:51]3([CH3:24])[C@@H:78](O[C:170]([CH3:21])=O)[CH2:35][C@@H:46]([C:133]([CH3:14])=[CH:127][CH2:27][CH:123]=[C:131]([CH3:18])[CH3:26])[C@@:43]23[H]', '30 32 H 12.35 -12.80 H 13.80 -12.80 C:19 18.90 -15.45 C:20 21.22 -14.75 C:5002 17.39 -6.96 C:10002 11.16 -6.87 C:14 14.66 -14.58 C:11 10.53 -13.59 C:12 13.80 -8.90 O 17.97 -9.26 O 9.95 -8.96 C:17 19.44 -13.10 C:15 17.06 -13.88 C:16 18.02 -12.81 C:2 10.12 -11.07 C:3 10.98 -9.89 C:6 16.04 -11.07 O 15.61 -8.57 O 12.35 -8.95 C:18 19.87 -14.45 C:5001 16.96 -8.29 C:10001 11.16 -8.26 C:13 15.64 -13.59 C:1 10.98 -12.20 C:5 15.19 -9.89 C:7 15.19 -12.20 C:9 12.35 -11.77 C:8 13.80 -11.77 C:4 13.80 -10.33 C:10 12.35 -10.33 27 1 -1 28 2 -2 3 20 1 4 20 1 5 21 1 6 22 1 7 23 1 24 8 -2 29 9 -2 10 21 2 11 22 2 12 14 1 12 20 2 13 14 1 13 23 2 15 16 1 15 24 1 16 30 1 17 25 1 17 26 1 18 21 1 25 18 -1 19 22 1 30 19 -1 26 23 -1 24 27 1 25 29 1 26 28 1 27 28 1 27 30 1 28 29 1 29 30 1', '30 32 H 12.35 -12.80 H 13.80 -12.80 C 18.90 -15.45 C 21.22 -14.75 C 17.39 -6.96 C 11.16 -6.87 C 14.66 -14.58 C 10.53 -13.59 C 13.80 -8.90 O 17.97 -9.26 O 9.95 -8.96 C 19.44 -13.10 C 17.06 -13.88 C 18.02 -12.81 C 10.12 -11.07 C 10.98 -9.89 C 16.04 -11.07 O 15.61 -8.57 O 12.35 -8.95 C 19.87 -14.45 C 16.96 -8.29 C 11.16 -8.26 C 15.64 -13.59 C 10.98 -12.20 C 15.19 -9.89 C 15.19 -12.20 C 12.35 -11.77 C 13.80 -11.77 C 13.80 -10.33 C 12.35 -10.33 27 1 -1 28 2 -2 3 20 1 4 20 1 5 21 1 6 22 1 7 23 1 24 8 -2 29 9 -2 10 21 2 11 22 2 12 14 1 12 20 2 13 14 1 13 23 2 15 16 1 15 24 1 16 30 1 17 25 1 17 26 1 18 21 1 25 18 -1 19 22 1 30 19 -1 26 23 -1 24 27 1 25 29 1 26 28 1 27 28 1 27 30 1 28 29 1 29 30 1', '30 32 H 12.35 -12.80 H 13.80 -12.80 C:18 18.90 -15.45 C:26 21.22 -14.75 C:21 17.39 -6.96 C:21 11.16 -6.87 C:14 14.66 -14.58 C:14 10.53 -13.59 C:24 13.80 -8.90 O 17.97 -9.26 O 9.95 -8.96 C:123 19.44 -13.10 C:127 17.06 -13.88 C:27 18.02 -12.81 C:33 10.12 -11.07 C:36 10.98 -9.89 C:35 16.04 -11.07 O 15.61 -8.57 O 12.35 -8.95 C:131 19.87 -14.45 C:170 16.96 -8.29 C:170 11.16 -8.26 C:133 15.64 -13.59 C:35 10.98 -12.20 C:78 15.19 -9.89 C:46 15.19 -12.20 C:41 12.35 -11.77 C:43 13.80 -11.77 C:51 13.80 -10.33 C:88 12.35 -10.33 27 1 -1 28 2 -2 3 20 1 4 20 1 5 21 1 6 22 1 7 23 1 24 8 -2 29 9 -2 10 21 2 11 22 2 12 14 1 12 20 2 13 14 1 13 23 2 15 16 1 15 24 1 16 30 1 17 25 1 17 26 1 18 21 1 25 18 -1 19 22 1 30 19 -1 26 23 -1 24 27 1 25 29 1 26 28 1 27 28 1 27 30 1 28 29 1 29 30 1', 'C24H36O4', 388.27, 'C', 'ph27_1321_3', 1231, 'No asignan en la publicacion', '', '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
(7187, 'Crotoxide A', '', 'Terpenoids', 'Diterpenoids', 'Crotofolanes', '[CH3:17][c:15]1[cH:16]o[c:13]2[CH2:12][CH2:11][C@@H:10]([CH3:18])[CH:8]4[CH:7]([c:14]12)[C@:6]3([CH3:20])O[C@@H:5]3[C@:4]56[CH2:3][C@H:2]([CH3:19])[C@H:1](O)[C@:9]45O6', 'Cc1coc2CC[C@@H](C)C4C(c12)[C@]3(C)O[C@@H]3[C@]56C[C@H](C)[C@H](O)[C@]45O6', '[CH3:9][c:118]1[cH:137]o[c:150]2[CH2:23][CH2:33][C@@H:30]([CH3:17])[CH:40]4[CH:45]([c:121]12)[C@:64]3([CH3:20])O[C@@H:56]3[C@:64]56[CH2:34][C@H:34]([CH3:12])[C@H:75](O)[C@:72]45O6', '24 29 C:17 19.22 -13.03 C:19 10.80 -12.04 C:18 14.03 -8.83 C:20 17.99 -13.43 O 12.60 -9.57 C:16 20.33 -10.77 C:12 17.70 -8.32 C:11 16.31 -8.21 C:3 13.03 -13.17 O 16.78 -14.13 O 15.56 -12.04 O 19.88 -9.45 C:15 19.22 -11.62 C:13 18.48 -9.47 C:14 18.08 -10.82 C:2 12.21 -12.04 C:10 15.36 -9.25 C:1 13.03 -10.90 C:5 15.56 -13.43 C:7 16.78 -11.33 C:8 15.56 -10.63 C:6 16.78 -12.73 C:4 14.34 -12.73 C:9 14.34 -11.33 1 13 1 16 2 -2 17 3 -2 22 4 -1 18 5 -2 6 12 1 6 13 2 7 8 1 7 14 1 8 17 1 9 16 1 9 23 1 19 10 -2 10 22 1 23 11 -1 24 11 -1 12 14 1 13 15 1 14 15 2 15 20 1 16 18 1 17 21 1 18 24 1 19 22 1 19 23 1 20 21 1 20 22 1 21 24 1 23 24 1', '24 29 C 19.22 -13.03 C 10.80 -12.04 C 14.03 -8.83 C 17.99 -13.43 O 12.60 -9.57 C 20.33 -10.77 C 17.70 -8.32 C 16.31 -8.21 C 13.03 -13.17 O 16.78 -14.13 O 15.56 -12.04 O 19.88 -9.45 C 19.22 -11.62 C 18.48 -9.47 C 18.08 -10.82 C 12.21 -12.04 C 15.36 -9.25 C 13.03 -10.90 C 15.56 -13.43 C 16.78 -11.33 C 15.56 -10.63 C 16.78 -12.73 C 14.34 -12.73 C 14.34 -11.33 1 13 1 16 2 -2 17 3 -2 22 4 -1 18 5 -2 6 12 1 6 13 2 7 8 1 7 14 1 8 17 1 9 16 1 9 23 1 19 10 -2 10 22 1 23 11 -1 24 11 -1 12 14 1 13 15 1 14 15 2 15 20 1 16 18 1 17 21 1 18 24 1 19 22 1 19 23 1 20 21 1 20 22 1 21 24 1 23 24 1', '24 29 C:9 19.22 -13.03 C:12 10.80 -12.04 C:17 14.03 -8.83 C:20 17.99 -13.43 O 12.60 -9.57 C:137 20.33 -10.77 C:23 17.70 -8.32 C:33 16.31 -8.21 C:34 13.03 -13.17 O 16.78 -14.13 O 15.56 -12.04 O 19.88 -9.45 C:118 19.22 -11.62 C:150 18.48 -9.47 C:121 18.08 -10.82 C:34 12.21 -12.04 C:30 15.36 -9.25 C:75 13.03 -10.90 C:56 15.56 -13.43 C:45 16.78 -11.33 C:40 15.56 -10.63 C:64 16.78 -12.73 C:64 14.34 -12.73 C:72 14.34 -11.33 1 13 1 16 2 -2 17 3 -2 22 4 -1 18 5 -2 6 12 1 6 13 2 7 8 1 7 14 1 8 17 1 9 16 1 9 23 1 19 10 -2 10 22 1 23 11 -1 24 11 -1 12 14 1 13 15 1 14 15 2 15 20 1 16 18 1 17 21 1 18 24 1 19 22 1 19 23 1 20 21 1 20 22 1 21 24 1 23 24 1', 'C20H26O4', 330.212, 'C', 'jo89_1654_1', 1028, '', '', '1', 1, NULL, NULL),
(7188, 'Crotofolin E', '', 'Terpenoids', 'Diterpenoids', 'Crotofolanes', '[CH2:18]=[C:10]2[CH2:11][CH2:12][C@:13]1(O)O[C:16](=O)[C:15]([CH3:17])=[C:14]1[CH:7]5[CH:8]2[C:9]3=[C:4]([CH2:3][C@H:2]([CH3:19])[C:1]3=O)[C@H:5]4O[C@:6]45[CH3:20]', 'C=C2CC[C@]1(O)OC(=O)C(C)=C1C5C2C3=C(C[C@H](C)C3=O)[C@H]4O[C@]45C', '[CH2:112]=[C:128]2[CH2:36][CH2:34][C@:108]1(O)O[C:170](=O)[C:144]([CH3:20])=[C:159]1[CH:39]5[CH:40]2[C:146]3=[C:166]([CH2:41][C@H:52]([CH3:17])[C:207]3=O)[C@H:54]4O[C@:59]45[CH3:10]', '25 29 C:18 13.36 -8.78 C:17 18.56 -12.98 C:19 10.13 -11.99 C:20 17.33 -13.38 O 21.01 -11.13 O 11.93 -9.52 O 18.51 -8.20 C:11 15.64 -8.16 C:12 17.03 -8.27 C:3 12.36 -13.12 O 19.22 -9.40 O 16.11 -14.08 C:10 14.69 -9.20 C:15 18.56 -11.57 C:16 19.67 -10.72 C:1 12.36 -10.85 C:4 13.67 -12.68 C:9 13.67 -11.28 C:14 17.42 -10.77 C:2 11.54 -11.99 C:5 14.89 -13.38 C:8 14.89 -10.58 C:7 16.11 -11.28 C:6 16.11 -12.68 C:13 17.82 -9.42 1 13 2 2 14 1 20 3 -2 24 4 -1 5 15 2 6 16 2 25 7 -1 8 9 1 8 13 1 9 25 1 10 17 1 10 20 1 11 15 1 11 25 1 21 12 -2 12 24 1 13 22 1 14 15 1 14 19 2 16 18 1 16 20 1 17 18 2 17 21 1 18 22 1 19 23 1 19 25 1 21 24 1 22 23 1 23 24 1', '25 29 C 13.36 -8.78 C 18.56 -12.98 C 10.13 -11.99 C 17.33 -13.38 O 21.01 -11.13 O 11.93 -9.52 O 18.51 -8.20 C 15.64 -8.16 C 17.03 -8.27 C 12.36 -13.12 O 19.22 -9.40 O 16.11 -14.08 C 14.69 -9.20 C 18.56 -11.57 C 19.67 -10.72 C 12.36 -10.85 C 13.67 -12.68 C 13.67 -11.28 C 17.42 -10.77 C 11.54 -11.99 C 14.89 -13.38 C 14.89 -10.58 C 16.11 -11.28 C 16.11 -12.68 C 17.82 -9.42 1 13 2 2 14 1 20 3 -2 24 4 -1 5 15 2 6 16 2 25 7 -1 8 9 1 8 13 1 9 25 1 10 17 1 10 20 1 11 15 1 11 25 1 21 12 -2 12 24 1 13 22 1 14 15 1 14 19 2 16 18 1 16 20 1 17 18 2 17 21 1 18 22 1 19 23 1 19 25 1 21 24 1 22 23 1 23 24 1', '25 29 C:112 13.36 -8.78 C:20 18.56 -12.98 C:17 10.13 -11.99 C:10 17.33 -13.38 O 21.01 -11.13 O 11.93 -9.52 O 18.51 -8.20 C:36 15.64 -8.16 C:34 17.03 -8.27 C:41 12.36 -13.12 O 19.22 -9.40 O 16.11 -14.08 C:128 14.69 -9.20 C:144 18.56 -11.57 C:170 19.67 -10.72 C:207 12.36 -10.85 C:166 13.67 -12.68 C:146 13.67 -11.28 C:159 17.42 -10.77 C:52 11.54 -11.99 C:54 14.89 -13.38 C:40 14.89 -10.58 C:39 16.11 -11.28 C:59 16.11 -12.68 C:108 17.82 -9.42 1 13 2 2 14 1 20 3 -2 24 4 -1 5 15 2 6 16 2 25 7 -1 8 9 1 8 13 1 9 25 1 10 17 1 10 20 1 11 15 1 11 25 1 21 12 -2 12 24 1 13 22 1 14 15 1 14 19 2 16 18 1 16 20 1 17 18 2 17 21 1 18 22 1 19 23 1 19 25 1 21 24 1 22 23 1 23 24 1', 'C20H22O5', 342.211, 'C', 'jo89_1654_2', 1028, '', '', '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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(7204, '', '7, 5''-Dihydroxy-3''-methoxy-isoflavone-7-O-Beta-D-glucopyranoside', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:103002]O[c:103]4[cH:104][c:105](O)[cH:106][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[cH:6][cH:5][c:10]2[c:4]3=O)[cH:102]4', 'COc4cc(O)cc(c3coc2cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)ccc2c3=O)c4', '[CH3:56]O[c:146]4[cH:116][c:148](O)[cH:120][c:124]([c:124]3[cH:153]o[c:157]2[cH:103][c:161](O[C@@H:100]1O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:76](O)[C@H:73]1O)[cH:116][cH:127][c:118]2[c:175]3=O)[cH:112]4', '32 35 C:103002 22.85 -13.62 O 15.58 -15.02 O 14.37 -7.32 O 19.23 -17.12 O 10.73 -5.22 O 8.31 -6.62 O 8.30 -9.42 C:6 11.94 -12.92 C:5 13.16 -13.62 C:2 16.79 -11.52 C:104 20.43 -15.02 C:106 18.00 -15.02 C:102 19.22 -12.92 C:8 13.16 -10.82 C:206 13.15 -6.62 O 21.64 -12.92 O 10.73 -10.82 O 11.94 -8.72 O 15.58 -10.82 C:105 19.22 -15.72 C:7 11.94 -11.52 C:103 20.43 -13.62 C:101 18.00 -13.62 C:3 16.79 -12.92 C:4 15.58 -13.62 C:9 14.37 -11.52 C:10 14.37 -12.92 C:205 11.94 -7.32 C:204 10.73 -6.62 C:203 9.52 -7.32 C:202 9.52 -8.72 C:201 10.73 -9.42 1 16 1 2 25 2 3 15 1 4 20 1 29 5 -2 30 6 -1 31 7 -2 8 9 1 8 21 2 9 27 2 10 19 1 10 24 2 11 20 1 11 22 2 12 20 2 12 23 1 13 22 1 13 23 2 14 21 1 14 26 2 28 15 -1 16 22 1 17 21 1 32 17 -1 18 28 1 18 32 1 19 26 1 23 24 1 24 25 1 25 27 1 26 27 1 28 29 1 29 30 1 30 31 1 31 32 1', '32 35 C 22.85 -13.62 O 15.58 -15.02 O 14.37 -7.32 O 19.23 -17.12 O 10.73 -5.22 O 8.31 -6.62 O 8.30 -9.42 C 11.94 -12.92 C 13.16 -13.62 C 16.79 -11.52 C 20.43 -15.02 C 18.00 -15.02 C 19.22 -12.92 C 13.16 -10.82 C 13.15 -6.62 O 21.64 -12.92 O 10.73 -10.82 O 11.94 -8.72 O 15.58 -10.82 C 19.22 -15.72 C 11.94 -11.52 C 20.43 -13.62 C 18.00 -13.62 C 16.79 -12.92 C 15.58 -13.62 C 14.37 -11.52 C 14.37 -12.92 C 11.94 -7.32 C 10.73 -6.62 C 9.52 -7.32 C 9.52 -8.72 C 10.73 -9.42 1 16 1 2 25 2 3 15 1 4 20 1 29 5 -2 30 6 -1 31 7 -2 8 9 1 8 21 2 9 27 2 10 19 1 10 24 2 11 20 1 11 22 2 12 20 2 12 23 1 13 22 1 13 23 2 14 21 1 14 26 2 28 15 -1 16 22 1 17 21 1 32 17 -1 18 28 1 18 32 1 19 26 1 23 24 1 24 25 1 25 27 1 26 27 1 28 29 1 29 30 1 30 31 1 31 32 1', '32 35 C:56 22.85 -13.62 O 15.58 -15.02 O 14.37 -7.32 O 19.23 -17.12 O 10.73 -5.22 O 8.31 -6.62 O 8.30 -9.42 C:116 11.94 -12.92 C:127 13.16 -13.62 C:153 16.79 -11.52 C:116 20.43 -15.02 C:120 18.00 -15.02 C:112 19.22 -12.92 C:103 13.16 -10.82 C:61 13.15 -6.62 O 21.64 -12.92 O 10.73 -10.82 O 11.94 -8.72 O 15.58 -10.82 C:148 19.22 -15.72 C:161 11.94 -11.52 C:146 20.43 -13.62 C:124 18.00 -13.62 C:124 16.79 -12.92 C:175 15.58 -13.62 C:157 14.37 -11.52 C:118 14.37 -12.92 C:77 11.94 -7.32 C:70 10.73 -6.62 C:76 9.52 -7.32 C:73 9.52 -8.72 C:100 10.73 -9.42 1 16 1 2 25 2 3 15 1 4 20 1 29 5 -2 30 6 -1 31 7 -2 8 9 1 8 21 2 9 27 2 10 19 1 10 24 2 11 20 1 11 22 2 12 20 2 12 23 1 13 22 1 13 23 2 14 21 1 14 26 2 28 15 -1 16 22 1 17 21 1 32 17 -1 18 28 1 18 32 1 19 26 1 23 24 1 24 25 1 25 27 1 26 27 1 28 29 1 29 30 1 30 31 1 31 32 1', 'C22H22O10', 446.229, 'D', 'mrc06_708_5', 540, '', '', '1', 1, NULL, NULL),
(7205, 'Calycosin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104002]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[c:4]2=O)[cH:102][c:103]3O', 'COc3ccc(c2coc1cc(O)ccc1c2=O)cc3O', '[CH3:56]O[c:148]3[cH:112][cH:120][c:125]([c:123]2[cH:153]o[c:157]1[cH:102][c:163](O)[cH:115][cH:127][c:117]1[c:175]2=O)[cH:117][c:146]3O', '21 23 C:104002 21.05 -14.29 O 14.99 -12.19 O 10.14 -8.00 O 21.05 -10.08 C:106 17.43 -12.19 C:105 18.63 -12.90 C:6 11.35 -10.08 C:5 12.57 -10.78 C:2 16.22 -8.69 C:102 18.63 -10.08 C:8 12.57 -8.00 O 21.05 -12.89 O 14.99 -8.00 C:7 11.35 -8.69 C:103 19.84 -10.78 C:101 17.43 -10.78 C:104 19.84 -12.19 C:3 16.22 -10.08 C:4 14.99 -10.78 C:9 13.80 -8.69 C:10 13.80 -10.08 1 12 1 2 19 2 3 14 1 4 15 1 5 6 1 5 16 2 6 17 2 7 8 1 7 14 2 8 21 2 9 13 1 9 18 2 10 15 2 10 16 1 11 14 1 11 20 2 12 17 1 13 20 1 15 17 1 16 18 1 18 19 1 19 21 1 20 21 1', '21 23 C 21.05 -14.29 O 14.99 -12.19 O 10.14 -8.00 O 21.05 -10.08 C 17.43 -12.19 C 18.63 -12.90 C 11.35 -10.08 C 12.57 -10.78 C 16.22 -8.69 C 18.63 -10.08 C 12.57 -8.00 O 21.05 -12.89 O 14.99 -8.00 C 11.35 -8.69 C 19.84 -10.78 C 17.43 -10.78 C 19.84 -12.19 C 16.22 -10.08 C 14.99 -10.78 C 13.80 -8.69 C 13.80 -10.08 1 12 1 2 19 2 3 14 1 4 15 1 5 6 1 5 16 2 6 17 2 7 8 1 7 14 2 8 21 2 9 13 1 9 18 2 10 15 2 10 16 1 11 14 1 11 20 2 12 17 1 13 20 1 15 17 1 16 18 1 18 19 1 19 21 1 20 21 1', '21 23 C:56 21.05 -14.29 O 14.99 -12.19 O 10.14 -8.00 O 21.05 -10.08 C:120 17.43 -12.19 C:112 18.63 -12.90 C:115 11.35 -10.08 C:127 12.57 -10.78 C:153 16.22 -8.69 C:117 18.63 -10.08 C:102 12.57 -8.00 O 21.05 -12.89 O 14.99 -8.00 C:163 11.35 -8.69 C:146 19.84 -10.78 C:125 17.43 -10.78 C:148 19.84 -12.19 C:123 16.22 -10.08 C:175 14.99 -10.78 C:157 13.80 -8.69 C:117 13.80 -10.08 1 12 1 2 19 2 3 14 1 4 15 1 5 6 1 5 16 2 6 17 2 7 8 1 7 14 2 8 21 2 9 13 1 9 18 2 10 15 2 10 16 1 11 14 1 11 20 2 12 17 1 13 20 1 15 17 1 16 18 1 18 19 1 19 21 1 20 21 1', 'C16H12O5', 284.168, 'D', 'mrc06_708_2', 540, '', '', '1', 1, NULL, NULL),
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(7220, 'Endodesmiadiol', '', 'Terpenoids', 'Triterpenoids', 'Friedelanes', '[H][C@:8]24[CH2:7][CH2:6][C@:5]1([CH3:24])[C@@H:4]([CH3:23])[C:3](=O)[C@H:2](O)[CH2:1][C@@:10]1([H])[C@:9]2([CH3:25])[CH2:11][CH2:12][C@@:13]5([CH3:27])[C@:18]3([H])[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]3([CH2:28]O)[CH2:16][CH2:15][C@:14]45[CH3:26]', '[H][C@]24CC[C@]1(C)[C@@H](C)C(=O)[C@H](O)C[C@@]1([H])[C@]2(C)CC[C@@]5(C)[C@]3([H])C[C@](C)(C)CC[C@]3(CO)CC[C@]45C', '[H][C@:52]24[CH2:18][CH2:41][C@:43]1([CH3:14])[C@@H:53]([CH3:6])[C:215](=O)[C@H:74](O)[CH2:30][C@@:52]1([H])[C@:37]2([CH3:18])[CH2:35][CH2:30][C@@:39]5([CH3:19])[C@:40]3([H])[CH2:34][C@:28]([CH3:34])([CH3:33])[CH2:31][CH2:33][C@:35]3([CH2:67]O)[CH2:29][CH2:31][C@:38]45[CH3:19]', '36 40 H 15.58 -11.42 H 13.09 -11.42 H 18.05 -10.74 C:23 11.86 -16.03 C:30 18.40 -6.30 C:29 20.09 -6.25 C:24 13.09 -15.32 C:25 14.34 -13.17 C:26 16.81 -13.17 C:27 16.81 -8.88 O 9.42 -14.58 O 21.70 -10.31 O 9.42 -11.75 C:28 20.49 -11.01 C:21 20.52 -8.16 C:7 15.58 -13.88 C:6 14.34 -14.60 C:11 14.34 -10.31 C:12 15.58 -9.60 C:15 18.05 -12.45 C:22 20.52 -9.60 C:16 19.28 -11.74 C:1 11.86 -11.74 C:19 18.05 -8.16 C:3 10.63 -13.88 C:4 11.86 -14.60 C:2 10.63 -12.45 C:20 19.28 -7.45 C:8 15.58 -12.45 C:10 13.09 -12.45 C:18 18.05 -9.60 C:5 13.09 -13.88 C:9 14.34 -11.74 C:14 16.81 -11.74 C:13 16.81 -10.31 C:17 19.28 -10.31 29 1 -2 30 2 -2 31 3 -1 26 4 -1 28 5 -1 28 6 -2 32 7 -1 33 8 -1 34 9 -1 35 10 -2 11 25 2 12 14 1 27 13 -2 36 14 -1 15 21 1 15 28 1 16 17 1 16 29 1 17 32 1 18 19 1 18 33 1 19 35 1 20 22 1 20 34 1 21 36 1 22 36 1 23 27 1 23 30 1 24 28 1 24 31 1 25 26 1 25 27 1 26 32 1 29 33 1 29 34 1 30 32 1 30 33 1 31 35 1 31 36 1 34 35 1', '36 40 H 15.58 -11.42 H 13.09 -11.42 H 18.05 -10.74 C 11.86 -16.03 C 18.40 -6.30 C 20.09 -6.25 C 13.09 -15.32 C 14.34 -13.17 C 16.81 -13.17 C 16.81 -8.88 O 9.42 -14.58 O 21.70 -10.31 O 9.42 -11.75 C 20.49 -11.01 C 20.52 -8.16 C 15.58 -13.88 C 14.34 -14.60 C 14.34 -10.31 C 15.58 -9.60 C 18.05 -12.45 C 20.52 -9.60 C 19.28 -11.74 C 11.86 -11.74 C 18.05 -8.16 C 10.63 -13.88 C 11.86 -14.60 C 10.63 -12.45 C 19.28 -7.45 C 15.58 -12.45 C 13.09 -12.45 C 18.05 -9.60 C 13.09 -13.88 C 14.34 -11.74 C 16.81 -11.74 C 16.81 -10.31 C 19.28 -10.31 29 1 -2 30 2 -2 31 3 -1 26 4 -1 28 5 -1 28 6 -2 32 7 -1 33 8 -1 34 9 -1 35 10 -2 11 25 2 12 14 1 27 13 -2 36 14 -1 15 21 1 15 28 1 16 17 1 16 29 1 17 32 1 18 19 1 18 33 1 19 35 1 20 22 1 20 34 1 21 36 1 22 36 1 23 27 1 23 30 1 24 28 1 24 31 1 25 26 1 25 27 1 26 32 1 29 33 1 29 34 1 30 32 1 30 33 1 31 35 1 31 36 1 34 35 1', '36 40 H 15.58 -11.42 H 13.09 -11.42 H 18.05 -10.74 C:6 11.86 -16.03 C:34 18.40 -6.30 C:33 20.09 -6.25 C:14 13.09 -15.32 C:18 14.34 -13.17 C:19 16.81 -13.17 C:19 16.81 -8.88 O 9.42 -14.58 O 21.70 -10.31 O 9.42 -11.75 C:67 20.49 -11.01 C:31 20.52 -8.16 C:18 15.58 -13.88 C:41 14.34 -14.60 C:35 14.34 -10.31 C:30 15.58 -9.60 C:31 18.05 -12.45 C:33 20.52 -9.60 C:29 19.28 -11.74 C:30 11.86 -11.74 C:34 18.05 -8.16 C:215 10.63 -13.88 C:53 11.86 -14.60 C:74 10.63 -12.45 C:28 19.28 -7.45 C:52 15.58 -12.45 C:52 13.09 -12.45 C:40 18.05 -9.60 C:43 13.09 -13.88 C:37 14.34 -11.74 C:38 16.81 -11.74 C:39 16.81 -10.31 C:35 19.28 -10.31 29 1 -2 30 2 -2 31 3 -1 26 4 -1 28 5 -1 28 6 -2 32 7 -1 33 8 -1 34 9 -1 35 10 -2 11 25 2 12 14 1 27 13 -2 36 14 -1 15 21 1 15 28 1 16 17 1 16 29 1 17 32 1 18 19 1 18 33 1 19 35 1 20 22 1 20 34 1 21 36 1 22 36 1 23 27 1 23 30 1 24 28 1 24 31 1 25 26 1 25 27 1 26 32 1 29 33 1 29 34 1 30 32 1 30 33 1 31 35 1 31 36 1 34 35 1', 'C30H50O3', 458.343, 'C+M', 'cpb08_374_1', 1636, '', '', '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
(7221, '', '2a,28-Diacetoxyfriedelan-3-one', 'Terpenoids', 'Triterpenoids', 'Friedelanes', '[H][C@:8]24[CH2:7][CH2:6][C@:5]1([CH3:24])[C@@H:4]([CH3:23])[C:3](=O)[C@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@@:10]1([H])[C@:9]2([CH3:25])[CH2:11][CH2:12][C@@:13]5([CH3:27])[C@:18]3([H])[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]3([CH2:28]O[C:28001]([CH3:28002])=O)[CH2:16][CH2:15][C@:14]45[CH3:26]', '[H][C@]24CC[C@]1(C)[C@@H](C)C(=O)[C@H](OC(C)=O)C[C@@]1([H])[C@]2(C)CC[C@@]5(C)[C@]3([H])C[C@@](C)(C)CC[C@]3(COC(C)=O)CC[C@]45C', '[H][C@:52]24[CH2:18][CH2:41][C@:43]1([CH3:14])[C@@H:54]([CH3:7])[C:208](=O)[C@H:77](O[C:170]([CH3:21])=O)[CH2:30][C@@:53]1([H])[C@:37]2([CH3:18])[CH2:35][CH2:30][C@@:39]5([CH3:19])[C@:39]3([H])[CH2:34][C@@:28]([CH3:33])([CH3:34])[CH2:32][CH2:33][C@:38]3([CH2:69]O[C:168]([CH3:21])=O)[CH2:28][CH2:31][C@:39]45[CH3:19]', '42 46 H 15.58 -11.42 H 13.09 -11.42 H 18.05 -10.74 C:28002 24.13 -10.31 C:2002 6.99 -11.74 C:23 11.86 -16.03 C:29 20.09 -6.25 C:30 18.40 -6.30 C:24 13.09 -15.32 C:25 14.34 -13.17 C:26 16.81 -13.17 C:27 16.81 -8.88 O 22.91 -12.41 O 8.21 -13.85 O 9.42 -14.58 C:21 20.52 -8.16 C:7 15.58 -13.88 C:22 20.52 -9.60 C:16 19.28 -11.74 C:6 14.34 -14.60 C:15 18.05 -12.45 C:11 14.34 -10.31 C:12 15.58 -9.60 C:28 20.49 -11.01 C:1 11.86 -11.74 C:19 18.05 -8.16 O 21.70 -10.31 O 9.42 -11.75 C:28001 22.91 -11.01 C:2001 8.21 -12.45 C:3 10.63 -13.88 C:4 11.86 -14.60 C:2 10.63 -12.45 C:20 19.28 -7.45 C:8 15.58 -12.45 C:10 13.09 -12.45 C:18 18.05 -9.60 C:17 19.28 -10.31 C:5 13.09 -13.88 C:9 14.34 -11.74 C:14 16.81 -11.74 C:13 16.81 -10.31 35 1 -2 36 2 -2 37 3 -1 4 29 1 5 30 1 32 6 -1 34 7 -2 34 8 -1 39 9 -1 40 10 -1 41 11 -1 42 12 -2 13 29 2 14 30 2 15 31 2 16 18 1 16 34 1 17 20 1 17 35 1 18 38 1 19 21 1 19 38 1 20 39 1 21 41 1 22 23 1 22 40 1 23 42 1 24 27 1 38 24 -1 25 33 1 25 36 1 26 34 1 26 37 1 27 29 1 28 30 1 33 28 -2 31 32 1 31 33 1 32 39 1 35 40 1 35 41 1 36 39 1 36 40 1 37 38 1 37 42 1 41 42 1', '42 46 H 15.58 -11.42 H 13.09 -11.42 H 18.05 -10.74 C 24.13 -10.31 C 6.99 -11.74 C 11.86 -16.03 C 20.09 -6.25 C 18.40 -6.30 C 13.09 -15.32 C 14.34 -13.17 C 16.81 -13.17 C 16.81 -8.88 O 22.91 -12.41 O 8.21 -13.85 O 9.42 -14.58 C 20.52 -8.16 C 15.58 -13.88 C 20.52 -9.60 C 19.28 -11.74 C 14.34 -14.60 C 18.05 -12.45 C 14.34 -10.31 C 15.58 -9.60 C 20.49 -11.01 C 11.86 -11.74 C 18.05 -8.16 O 21.70 -10.31 O 9.42 -11.75 C 22.91 -11.01 C 8.21 -12.45 C 10.63 -13.88 C 11.86 -14.60 C 10.63 -12.45 C 19.28 -7.45 C 15.58 -12.45 C 13.09 -12.45 C 18.05 -9.60 C 19.28 -10.31 C 13.09 -13.88 C 14.34 -11.74 C 16.81 -11.74 C 16.81 -10.31 35 1 -2 36 2 -2 37 3 -1 4 29 1 5 30 1 32 6 -1 34 7 -2 34 8 -1 39 9 -1 40 10 -1 41 11 -1 42 12 -2 13 29 2 14 30 2 15 31 2 16 18 1 16 34 1 17 20 1 17 35 1 18 38 1 19 21 1 19 38 1 20 39 1 21 41 1 22 23 1 22 40 1 23 42 1 24 27 1 38 24 -1 25 33 1 25 36 1 26 34 1 26 37 1 27 29 1 28 30 1 33 28 -2 31 32 1 31 33 1 32 39 1 35 40 1 35 41 1 36 39 1 36 40 1 37 38 1 37 42 1 41 42 1', '42 46 H 15.58 -11.42 H 13.09 -11.42 H 18.05 -10.74 C:21 24.13 -10.31 C:21 6.99 -11.74 C:7 11.86 -16.03 C:33 20.09 -6.25 C:34 18.40 -6.30 C:14 13.09 -15.32 C:18 14.34 -13.17 C:19 16.81 -13.17 C:19 16.81 -8.88 O 22.91 -12.41 O 8.21 -13.85 O 9.42 -14.58 C:32 20.52 -8.16 C:18 15.58 -13.88 C:33 20.52 -9.60 C:28 19.28 -11.74 C:41 14.34 -14.60 C:31 18.05 -12.45 C:35 14.34 -10.31 C:30 15.58 -9.60 C:69 20.49 -11.01 C:30 11.86 -11.74 C:34 18.05 -8.16 O 21.70 -10.31 O 9.42 -11.75 C:168 22.91 -11.01 C:170 8.21 -12.45 C:208 10.63 -13.88 C:54 11.86 -14.60 C:77 10.63 -12.45 C:28 19.28 -7.45 C:52 15.58 -12.45 C:53 13.09 -12.45 C:39 18.05 -9.60 C:38 19.28 -10.31 C:43 13.09 -13.88 C:37 14.34 -11.74 C:39 16.81 -11.74 C:39 16.81 -10.31 35 1 -2 36 2 -2 37 3 -1 4 29 1 5 30 1 32 6 -1 34 7 -2 34 8 -1 39 9 -1 40 10 -1 41 11 -1 42 12 -2 13 29 2 14 30 2 15 31 2 16 18 1 16 34 1 17 20 1 17 35 1 18 38 1 19 21 1 19 38 1 20 39 1 21 41 1 22 23 1 22 40 1 23 42 1 24 27 1 38 24 -1 25 33 1 25 36 1 26 34 1 26 37 1 27 29 1 28 30 1 33 28 -2 31 32 1 31 33 1 32 39 1 35 40 1 35 41 1 36 39 1 36 40 1 37 38 1 37 42 1 41 42 1', 'C34H54O5', 542.385, 'C', 'cpb08_374_1a', 1636, '', '', '1', 1, NULL, NULL),
(7222, '', '(3E,5E)-3,7,11-Trimethyl-9-oxododeca-1,3,5-triene', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH2:1]=[CH:2][C:3]([CH3:15])=[CH:4][CH:5]=[CH:6][CH:7]([CH3:14])[CH2:8][C:9](=O)[CH2:10][CH:11]([CH3:13])[CH3:12]', 'C=CC(C)=CC=CC(C)CC(=O)CC(C)C', '[CH2:112]=[CH:141][C:134]([CH3:12])=[CH:131][CH:125]=[CH:140][CH:33]([CH3:20])[CH2:50][C:210](=O)[CH2:53][CH:24]([CH3:23])[CH3:23]', '16 15 C:1 22.22 -11.50 C:15 19.79 -10.10 C:13 10.09 -10.10 C:12 8.88 -12.20 C:14 14.94 -10.10 O 12.52 -10.10 C:2 21.01 -12.20 C:5 17.37 -11.50 C:4 18.58 -12.20 C:6 16.16 -12.20 C:10 11.31 -12.20 C:8 13.73 -12.20 C:3 19.79 -11.50 C:9 12.52 -11.50 C:11 10.09 -11.50 C:7 14.94 -11.50 1 7 2 2 13 1 3 15 1 4 15 1 5 16 1 6 14 2 7 13 1 8 9 1 8 10 2 9 13 2 10 16 1 11 14 1 11 15 1 12 14 1 12 16 1', '16 15 C 22.22 -11.50 C 19.79 -10.10 C 10.09 -10.10 C 8.88 -12.20 C 14.94 -10.10 O 12.52 -10.10 C 21.01 -12.20 C 17.37 -11.50 C 18.58 -12.20 C 16.16 -12.20 C 11.31 -12.20 C 13.73 -12.20 C 19.79 -11.50 C 12.52 -11.50 C 10.09 -11.50 C 14.94 -11.50 1 7 2 2 13 1 3 15 1 4 15 1 5 16 1 6 14 2 7 13 1 8 9 1 8 10 2 9 13 2 10 16 1 11 14 1 11 15 1 12 14 1 12 16 1', '16 15 C:112 22.22 -11.50 C:12 19.79 -10.10 C:23 10.09 -10.10 C:23 8.88 -12.20 C:20 14.94 -10.10 O 12.52 -10.10 C:141 21.01 -12.20 C:125 17.37 -11.50 C:131 18.58 -12.20 C:140 16.16 -12.20 C:53 11.31 -12.20 C:50 13.73 -12.20 C:134 19.79 -11.50 C:210 12.52 -11.50 C:24 10.09 -11.50 C:33 14.94 -11.50 1 7 2 2 13 1 3 15 1 4 15 1 5 16 1 6 14 2 7 13 1 8 9 1 8 10 2 9 13 2 10 16 1 11 14 1 11 15 1 12 14 1 12 16 1', 'C15H24O', 220.16, 'C', 'np01_401_3', 1940, '', '', '1', 1, NULL, NULL),
(7223, '', '(3Z,5E)-3,7,11-Trimethyl-9-oxododeca-1,3,5-triene', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH2:1]=[CH:2][C:3]([CH3:15])=[CH:4][CH:5]=[CH:6][CH:7]([CH3:14])[CH2:8][C:9](=O)[CH2:10][CH:11]([CH3:13])[CH3:12]', 'C=CC(C)=CC=CC(C)CC(=O)CC(C)C', '[CH2:114]=[CH:133][C:133]([CH3:20])=[CH:130][CH:124]=[CH:139][CH:33]([CH3:20])[CH2:50][C:210](=O)[CH2:53][CH:25]([CH3:23])[CH3:23]', '16 15 C:1 21.61 -9.73 C:15 21.62 -12.53 C:13 10.70 -10.43 C:12 9.49 -12.53 C:14 15.55 -10.43 O 13.13 -10.43 C:2 20.40 -10.43 C:5 17.98 -11.83 C:4 19.19 -12.53 C:6 16.77 -12.53 C:10 11.92 -12.53 C:8 14.34 -12.53 C:3 20.40 -11.83 C:9 13.13 -11.83 C:11 10.70 -11.83 C:7 15.55 -11.83 1 7 2 2 13 1 3 15 1 4 15 1 5 16 1 6 14 2 7 13 1 8 9 1 8 10 2 9 13 2 10 16 1 11 14 1 11 15 1 12 14 1 12 16 1', '16 15 C 21.61 -9.73 C 21.62 -12.53 C 10.70 -10.43 C 9.49 -12.53 C 15.55 -10.43 O 13.13 -10.43 C 20.40 -10.43 C 17.98 -11.83 C 19.19 -12.53 C 16.77 -12.53 C 11.92 -12.53 C 14.34 -12.53 C 20.40 -11.83 C 13.13 -11.83 C 10.70 -11.83 C 15.55 -11.83 1 7 2 2 13 1 3 15 1 4 15 1 5 16 1 6 14 2 7 13 1 8 9 1 8 10 2 9 13 2 10 16 1 11 14 1 11 15 1 12 14 1 12 16 1', '16 15 C:114 21.61 -9.73 C:20 21.62 -12.53 C:23 10.70 -10.43 C:23 9.49 -12.53 C:20 15.55 -10.43 O 13.13 -10.43 C:133 20.40 -10.43 C:124 17.98 -11.83 C:130 19.19 -12.53 C:139 16.77 -12.53 C:53 11.92 -12.53 C:50 14.34 -12.53 C:133 20.40 -11.83 C:210 13.13 -11.83 C:25 10.70 -11.83 C:33 15.55 -11.83 1 7 2 2 13 1 3 15 1 4 15 1 5 16 1 6 14 2 7 13 1 8 9 1 8 10 2 9 13 2 10 16 1 11 14 1 11 15 1 12 14 1 12 16 1', 'C15H24O', 220.16, 'C+C', 'np01_401_4', 1940, '', '', '1', 1, NULL, NULL),
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(7237, '', '5-Methyl-2-[(2''E,6''E)-3'',7'',11''-trimethyl-2'',6''-dodecadien-9''-onyl]-1,4-dihydroxybenzene', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:15][C:3](=[CH:2][CH2:1][c:102]1[cH:103][c:104](O)[c:105]([CH3:107])[cH:106][c:101]1O)[CH2:4][CH2:5][CH:6]=[C:7]([CH3:14])[CH2:8][C:9](=O)[CH2:10][CH:11]([CH3:13])[CH3:12]', 'CC(=CCc1cc(O)c(C)cc1O)CCC=C(C)CC(=O)CC(C)C', '[CH3:16][C:137](=[CH:122][CH2:28][c:125]1[cH:116][c:148](O)[c:122]([CH3:16])[cH:118][c:147]1O)[CH2:39][CH2:26][CH:129]=[C:129]([CH3:17])[CH2:54][C:211](=O)[CH2:51][CH:25]([CH3:23])[CH3:23]', '25 25 C:15 17.38 -8.36 C:14 12.53 -8.36 C:107 24.66 -12.55 C:13 7.68 -8.36 C:12 6.47 -10.46 O 10.11 -8.36 O 22.22 -13.95 O 22.22 -8.36 C:6 13.74 -10.46 C:2 18.60 -10.46 C:106 23.45 -10.46 C:103 21.02 -11.87 C:5 14.95 -9.76 C:1 19.81 -9.76 C:4 16.17 -10.46 C:8 11.32 -10.46 C:10 8.90 -10.46 C:3 17.38 -9.76 C:7 12.53 -9.76 C:9 10.11 -9.76 C:105 23.45 -11.86 C:104 22.23 -12.55 C:101 22.23 -9.76 C:102 21.02 -10.46 C:11 7.68 -9.76 1 18 1 2 19 1 3 21 1 4 25 1 5 25 1 6 20 2 7 22 1 8 23 1 9 13 1 9 19 2 10 14 1 10 18 2 11 21 2 11 23 1 12 22 2 12 24 1 13 15 1 14 24 1 15 18 1 16 19 1 16 20 1 17 20 1 17 25 1 21 22 1 23 24 2', '25 25 C 17.38 -8.36 C 12.53 -8.36 C 24.66 -12.55 C 7.68 -8.36 C 6.47 -10.46 O 10.11 -8.36 O 22.22 -13.95 O 22.22 -8.36 C 13.74 -10.46 C 18.60 -10.46 C 23.45 -10.46 C 21.02 -11.87 C 14.95 -9.76 C 19.81 -9.76 C 16.17 -10.46 C 11.32 -10.46 C 8.90 -10.46 C 17.38 -9.76 C 12.53 -9.76 C 10.11 -9.76 C 23.45 -11.86 C 22.23 -12.55 C 22.23 -9.76 C 21.02 -10.46 C 7.68 -9.76 1 18 1 2 19 1 3 21 1 4 25 1 5 25 1 6 20 2 7 22 1 8 23 1 9 13 1 9 19 2 10 14 1 10 18 2 11 21 2 11 23 1 12 22 2 12 24 1 13 15 1 14 24 1 15 18 1 16 19 1 16 20 1 17 20 1 17 25 1 21 22 1 23 24 2', '25 25 C:16 17.38 -8.36 C:17 12.53 -8.36 C:16 24.66 -12.55 C:23 7.68 -8.36 C:23 6.47 -10.46 O 10.11 -8.36 O 22.22 -13.95 O 22.22 -8.36 C:129 13.74 -10.46 C:122 18.60 -10.46 C:118 23.45 -10.46 C:116 21.02 -11.87 C:26 14.95 -9.76 C:28 19.81 -9.76 C:39 16.17 -10.46 C:54 11.32 -10.46 C:51 8.90 -10.46 C:137 17.38 -9.76 C:129 12.53 -9.76 C:211 10.11 -9.76 C:122 23.45 -11.86 C:148 22.23 -12.55 C:147 22.23 -9.76 C:125 21.02 -10.46 C:25 7.68 -9.76 1 18 1 2 19 1 3 21 1 4 25 1 5 25 1 6 20 2 7 22 1 8 23 1 9 13 1 9 19 2 10 14 1 10 18 2 11 21 2 11 23 1 12 22 2 12 24 1 13 15 1 14 24 1 15 18 1 16 19 1 16 20 1 17 20 1 17 25 1 21 22 1 23 24 2', 'C22H32O3', 344.234, 'C', 'np01_1183_23', 1504, '', '', '1', 1, NULL, NULL),
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(7239, '', '1-Acetoxy-5-methyl-2-[(2''E,7''Z)- 3'',7'',11''-trimethyl-2'',7''-dodecadien-9''-onyl]-4-hydroxybenzene', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:101002][C:101001](=O)O[c:101]1[cH:106][c:105]([CH3:107])[c:104](O)[cH:103][c:102]1[CH2:1][CH:2]=[C:3]([CH3:15])[CH2:4][CH2:5][CH2:6][C:7]([CH3:14])=[CH:8][C:9](=O)[CH2:10][CH:11]([CH3:13])[CH3:12]', 'CC(=O)Oc1cc(C)c(O)cc1CC=C(C)CCCC(C)=CC(=O)CC(C)C', '[CH3:21][C:170](=O)O[c:141]1[cH:124][c:123]([CH3:16])[c:153](O)[cH:115][c:130]1[CH2:27][CH:122]=[C:137]([CH3:16])[CH2:40][CH2:25][CH2:33][C:162]([CH3:25])=[CH:124][C:204](=O)[CH2:54][CH:26]([CH3:23])[CH3:23]', '28 28 C:101002 21.63 -6.92 C:15 15.59 -9.02 C:14 10.73 -9.02 C:107 22.87 -13.21 C:13 9.52 -15.32 C:12 11.95 -15.32 O 22.85 -9.02 O 8.31 -13.22 O 20.43 -14.61 C:2 16.81 -11.12 C:8 9.52 -11.12 C:103 19.23 -12.53 C:106 21.66 -11.12 C:1 18.02 -10.42 C:5 13.15 -10.42 C:4 14.38 -11.12 C:6 11.94 -11.12 C:10 10.73 -13.22 O 20.43 -9.02 C:101001 21.64 -8.32 C:3 15.59 -10.42 C:7 10.73 -10.42 C:9 9.52 -12.52 C:105 21.66 -12.52 C:104 20.44 -13.21 C:102 19.23 -11.12 C:101 20.44 -10.42 C:11 10.73 -14.62 1 20 1 2 21 1 3 22 1 4 24 1 5 28 1 6 28 1 7 20 2 8 23 2 9 25 1 10 14 1 10 21 2 11 22 2 11 23 1 12 25 2 12 26 1 13 24 2 13 27 1 14 26 1 15 16 1 15 17 1 16 21 1 17 22 1 18 23 1 18 28 1 19 20 1 19 27 1 24 25 1 26 27 2', '28 28 C 21.63 -6.92 C 15.59 -9.02 C 10.73 -9.02 C 22.87 -13.21 C 9.52 -15.32 C 11.95 -15.32 O 22.85 -9.02 O 8.31 -13.22 O 20.43 -14.61 C 16.81 -11.12 C 9.52 -11.12 C 19.23 -12.53 C 21.66 -11.12 C 18.02 -10.42 C 13.15 -10.42 C 14.38 -11.12 C 11.94 -11.12 C 10.73 -13.22 O 20.43 -9.02 C 21.64 -8.32 C 15.59 -10.42 C 10.73 -10.42 C 9.52 -12.52 C 21.66 -12.52 C 20.44 -13.21 C 19.23 -11.12 C 20.44 -10.42 C 10.73 -14.62 1 20 1 2 21 1 3 22 1 4 24 1 5 28 1 6 28 1 7 20 2 8 23 2 9 25 1 10 14 1 10 21 2 11 22 2 11 23 1 12 25 2 12 26 1 13 24 2 13 27 1 14 26 1 15 16 1 15 17 1 16 21 1 17 22 1 18 23 1 18 28 1 19 20 1 19 27 1 24 25 1 26 27 2', '28 28 C:21 21.63 -6.92 C:16 15.59 -9.02 C:25 10.73 -9.02 C:16 22.87 -13.21 C:23 9.52 -15.32 C:23 11.95 -15.32 O 22.85 -9.02 O 8.31 -13.22 O 20.43 -14.61 C:122 16.81 -11.12 C:124 9.52 -11.12 C:115 19.23 -12.53 C:124 21.66 -11.12 C:27 18.02 -10.42 C:25 13.15 -10.42 C:40 14.38 -11.12 C:33 11.94 -11.12 C:54 10.73 -13.22 O 20.43 -9.02 C:170 21.64 -8.32 C:137 15.59 -10.42 C:162 10.73 -10.42 C:204 9.52 -12.52 C:123 21.66 -12.52 C:153 20.44 -13.21 C:130 19.23 -11.12 C:141 20.44 -10.42 C:26 10.73 -14.62 1 20 1 2 21 1 3 22 1 4 24 1 5 28 1 6 28 1 7 20 2 8 23 2 9 25 1 10 14 1 10 21 2 11 22 2 11 23 1 12 25 2 12 26 1 13 24 2 13 27 1 14 26 1 15 16 1 15 17 1 16 21 1 17 22 1 18 23 1 18 28 1 19 20 1 19 27 1 24 25 1 26 27 2', 'C24H34O4', 386.254, 'C', 'np01_1183_25', 1504, '', '', '1', 1, NULL, NULL),
(7240, 'Chromenol', '', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:14][C:7](=[CH:6][CH2:5][CH2:4][C:3]2([CH3:15])[CH:2]=[CH:1][c:102]1[cH:103][c:104](O)[c:105]([CH3:107])[cH:106][c:101]1O2)[CH2:8][C:9](=O)[CH2:10][CH:11]([CH3:13])[CH3:12]', 'CC(=CCCC2(C)C=Cc1cc(O)c(C)cc1O2)CC(=O)CC(C)C', '[CH3:16][C:129](=[CH:129][CH2:23][CH2:41][C:78]2([CH3:26])[CH:130]=[CH:122][c:120]1[cH:113][c:148](O)[c:125]([CH3:16])[cH:118][c:147]1O2)[CH2:54][C:210](=O)[CH2:51][CH:24]([CH3:23])[CH3:23]', '25 26 C:14 14.37 -12.56 C:107 22.82 -9.03 C:13 9.52 -12.56 C:12 8.31 -14.65 C:15 20.44 -14.65 O 11.95 -12.55 O 20.39 -7.65 C:1 17.98 -11.86 C:2 17.99 -13.26 C:6 15.59 -14.65 C:106 21.62 -11.14 C:103 19.19 -9.76 C:5 16.80 -13.95 C:8 13.16 -14.65 C:4 18.00 -14.65 C:10 10.74 -14.65 O 20.43 -13.25 C:7 14.37 -13.95 C:9 11.95 -13.95 C:105 21.62 -9.74 C:104 20.40 -9.05 C:102 19.19 -11.15 C:101 20.42 -11.85 C:11 9.52 -13.95 C:3 19.21 -13.95 1 18 1 2 20 1 3 24 1 4 24 1 5 25 1 6 19 2 7 21 1 8 9 2 8 22 1 9 25 1 10 13 1 10 18 2 11 20 1 11 23 2 12 21 1 12 22 2 13 15 1 14 18 1 14 19 1 15 25 1 16 19 1 16 24 1 17 23 1 17 25 1 20 21 2 22 23 1', '25 26 C 14.37 -12.56 C 22.82 -9.03 C 9.52 -12.56 C 8.31 -14.65 C 20.44 -14.65 O 11.95 -12.55 O 20.39 -7.65 C 17.98 -11.86 C 17.99 -13.26 C 15.59 -14.65 C 21.62 -11.14 C 19.19 -9.76 C 16.80 -13.95 C 13.16 -14.65 C 18.00 -14.65 C 10.74 -14.65 O 20.43 -13.25 C 14.37 -13.95 C 11.95 -13.95 C 21.62 -9.74 C 20.40 -9.05 C 19.19 -11.15 C 20.42 -11.85 C 9.52 -13.95 C 19.21 -13.95 1 18 1 2 20 1 3 24 1 4 24 1 5 25 1 6 19 2 7 21 1 8 9 2 8 22 1 9 25 1 10 13 1 10 18 2 11 20 1 11 23 2 12 21 1 12 22 2 13 15 1 14 18 1 14 19 1 15 25 1 16 19 1 16 24 1 17 23 1 17 25 1 20 21 2 22 23 1', '25 26 C:16 14.37 -12.56 C:16 22.82 -9.03 C:23 9.52 -12.56 C:23 8.31 -14.65 C:26 20.44 -14.65 O 11.95 -12.55 O 20.39 -7.65 C:122 17.98 -11.86 C:130 17.99 -13.26 C:129 15.59 -14.65 C:118 21.62 -11.14 C:113 19.19 -9.76 C:23 16.80 -13.95 C:54 13.16 -14.65 C:41 18.00 -14.65 C:51 10.74 -14.65 O 20.43 -13.25 C:129 14.37 -13.95 C:210 11.95 -13.95 C:125 21.62 -9.74 C:148 20.40 -9.05 C:120 19.19 -11.15 C:147 20.42 -11.85 C:24 9.52 -13.95 C:78 19.21 -13.95 1 18 1 2 20 1 3 24 1 4 24 1 5 25 1 6 19 2 7 21 1 8 9 2 8 22 1 9 25 1 10 13 1 10 18 2 11 20 1 11 23 2 12 21 1 12 22 2 13 15 1 14 18 1 14 19 1 15 25 1 16 19 1 16 24 1 17 23 1 17 25 1 20 21 2 22 23 1', 'C22H30O3', 342.234, 'C', 'np01_1183_26', 1504, '', '', '1', 1, NULL, NULL),
(7241, '', '5-Methyl-2-[(2''E,6''E)-9''-hydroxy-3'',7'',11''-trimethyl-2'',6''-dodecadienyl]-1,4-dihydroxybenzene', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:15][C:3](=[CH:2][CH2:1][c:102]1[cH:103][c:104](O)[c:105]([CH3:107])[cH:106][c:101]1O)[CH2:4][CH2:5][CH:6]=[C:7]([CH3:14])[CH2:8][CH:9](O)[CH2:10][CH:11]([CH3:13])[CH3:12]', 'CC(=CCc1cc(O)c(C)cc1O)CCC=C(C)CC(O)CC(C)C', '[CH3:16][C:137](=[CH:123][CH2:28][c:125]1[cH:115][c:148](O)[c:123]([CH3:16])[cH:118][c:147]1O)[CH2:39][CH2:25][CH:128]=[C:132]([CH3:16])[CH2:48][CH:67](O)[CH2:46][CH:25]([CH3:22])[CH3:23]', '25 25 C:15 17.38 -8.37 C:14 12.53 -8.37 C:107 24.66 -12.57 C:13 7.68 -8.37 C:12 6.47 -10.47 O 22.24 -13.97 O 22.24 -8.37 O 10.11 -8.37 C:6 13.75 -10.47 C:2 18.60 -10.47 C:106 23.45 -10.47 C:103 21.03 -11.87 C:5 14.96 -9.77 C:1 19.82 -9.77 C:4 16.17 -10.47 C:8 11.32 -10.47 C:10 8.90 -10.47 C:3 17.38 -9.77 C:7 12.53 -9.77 C:105 23.45 -11.87 C:104 22.24 -12.57 C:101 22.24 -9.77 C:102 21.03 -10.47 C:11 7.68 -9.77 C:9 10.11 -9.77 1 18 1 2 19 1 3 20 1 4 24 1 5 24 1 6 21 1 7 22 1 8 25 1 9 13 1 9 19 2 10 14 1 10 18 2 11 20 1 11 22 2 12 21 1 12 23 2 13 15 1 14 23 1 15 18 1 16 19 1 16 25 1 17 24 1 17 25 1 20 21 2 22 23 1', '25 25 C 17.38 -8.37 C 12.53 -8.37 C 24.66 -12.57 C 7.68 -8.37 C 6.47 -10.47 O 22.24 -13.97 O 22.24 -8.37 O 10.11 -8.37 C 13.75 -10.47 C 18.60 -10.47 C 23.45 -10.47 C 21.03 -11.87 C 14.96 -9.77 C 19.82 -9.77 C 16.17 -10.47 C 11.32 -10.47 C 8.90 -10.47 C 17.38 -9.77 C 12.53 -9.77 C 23.45 -11.87 C 22.24 -12.57 C 22.24 -9.77 C 21.03 -10.47 C 7.68 -9.77 C 10.11 -9.77 1 18 1 2 19 1 3 20 1 4 24 1 5 24 1 6 21 1 7 22 1 8 25 1 9 13 1 9 19 2 10 14 1 10 18 2 11 20 1 11 22 2 12 21 1 12 23 2 13 15 1 14 23 1 15 18 1 16 19 1 16 25 1 17 24 1 17 25 1 20 21 2 22 23 1', '25 25 C:16 17.38 -8.37 C:16 12.53 -8.37 C:16 24.66 -12.57 C:22 7.68 -8.37 C:23 6.47 -10.47 O 22.24 -13.97 O 22.24 -8.37 O 10.11 -8.37 C:128 13.75 -10.47 C:123 18.60 -10.47 C:118 23.45 -10.47 C:115 21.03 -11.87 C:25 14.96 -9.77 C:28 19.82 -9.77 C:39 16.17 -10.47 C:48 11.32 -10.47 C:46 8.90 -10.47 C:137 17.38 -9.77 C:132 12.53 -9.77 C:123 23.45 -11.87 C:148 22.24 -12.57 C:147 22.24 -9.77 C:125 21.03 -10.47 C:25 7.68 -9.77 C:67 10.11 -9.77 1 18 1 2 19 1 3 20 1 4 24 1 5 24 1 6 21 1 7 22 1 8 25 1 9 13 1 9 19 2 10 14 1 10 18 2 11 20 1 11 22 2 12 21 1 12 23 2 13 15 1 14 23 1 15 18 1 16 19 1 16 25 1 17 24 1 17 25 1 20 21 2 22 23 1', 'C22H34O3', 346.234, 'C', 'np01_1183_27', 1504, '', '', '1', 1, NULL, NULL),
(7242, '', '(E,E)-Farnesol', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:12][C:11]([CH3:13])=[CH:10][CH2:9][CH2:8][C:7]([CH3:14])(O)[CH2:6][CH2:5][CH2:4][C:3]([CH3:15])=[CH:2][CH2:1]O', 'CC(C)=CCCC(C)(O)CCCC(C)=CCO', '[CH3:26][C:132]([CH3:18])=[CH:125][CH2:22][CH2:42][C:73]([CH3:27])(O)[CH2:42][CH2:23][CH2:40][C:140]([CH3:16])=[CH:124][CH2:59]O', '17 16 C:12 8.32 -12.20 C:13 9.53 -10.10 C:15 19.23 -10.10 C:14 15.07 -10.28 O 22.86 -12.20 O 13.67 -10.29 C:2 20.45 -12.20 C:10 10.75 -12.20 C:1 21.65 -11.50 C:9 11.96 -11.50 C:5 16.81 -11.50 C:4 18.02 -12.20 C:8 13.17 -12.20 C:6 15.60 -12.20 C:11 9.53 -11.50 C:3 19.23 -11.50 C:7 14.38 -11.50 1 15 1 2 15 1 3 16 1 4 17 1 5 9 1 6 17 1 7 9 1 7 16 2 8 10 1 8 15 2 10 13 1 11 12 1 11 14 1 12 16 1 13 17 1 14 17 1', '17 16 C 8.32 -12.20 C 9.53 -10.10 C 19.23 -10.10 C 15.07 -10.28 O 22.86 -12.20 O 13.67 -10.29 C 20.45 -12.20 C 10.75 -12.20 C 21.65 -11.50 C 11.96 -11.50 C 16.81 -11.50 C 18.02 -12.20 C 13.17 -12.20 C 15.60 -12.20 C 9.53 -11.50 C 19.23 -11.50 C 14.38 -11.50 1 15 1 2 15 1 3 16 1 4 17 1 5 9 1 6 17 1 7 9 1 7 16 2 8 10 1 8 15 2 10 13 1 11 12 1 11 14 1 12 16 1 13 17 1 14 17 1', '17 16 C:26 8.32 -12.20 C:18 9.53 -10.10 C:16 19.23 -10.10 C:27 15.07 -10.28 O 22.86 -12.20 O 13.67 -10.29 C:124 20.45 -12.20 C:125 10.75 -12.20 C:59 21.65 -11.50 C:22 11.96 -11.50 C:23 16.81 -11.50 C:40 18.02 -12.20 C:42 13.17 -12.20 C:42 15.60 -12.20 C:132 9.53 -11.50 C:140 19.23 -11.50 C:73 14.38 -11.50 1 15 1 2 15 1 3 16 1 4 17 1 5 9 1 6 17 1 7 9 1 7 16 2 8 10 1 8 15 2 10 13 1 11 12 1 11 14 1 12 16 1 13 17 1 14 17 1', 'C15H28O2', 240.159, 'C', 'np02_1319_2', 756, '', '', '1', 1, NULL, NULL),
(7243, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:15][C:3](=[CH:2][CH2:1]O)[CH2:4][CH2:5][CH2:6][C:7]([CH3:14])(O)[CH2:8][CH2:9][CH2:10][C:11]([CH3:12])([CH3:13])O', 'CC(=CCO)CCCC(C)(O)CCCC(C)(C)O', '[CH3:16][C:140](=[CH:124][CH2:59]O)[CH2:40][CH2:19][CH2:42][C:73]([CH3:27])(O)[CH2:41][CH2:22][CH2:44][C:71]([CH3:29])([CH3:29])O', '18 17 C:15 19.23 -10.10 C:12 8.32 -12.20 C:13 9.52 -10.10 C:14 15.07 -10.28 O 22.87 -12.20 O 8.32 -10.80 O 13.67 -10.29 C:2 20.45 -12.20 C:1 21.66 -11.50 C:5 16.81 -11.50 C:9 11.96 -11.50 C:4 18.02 -12.20 C:10 10.75 -12.20 C:6 15.60 -12.20 C:8 13.17 -12.20 C:3 19.23 -11.50 C:11 9.53 -11.50 C:7 14.38 -11.50 1 16 1 2 17 1 3 17 1 4 18 1 5 9 1 6 17 1 7 18 1 8 9 1 8 16 2 10 12 1 10 14 1 11 13 1 11 15 1 12 16 1 13 17 1 14 18 1 15 18 1', '18 17 C 19.23 -10.10 C 8.32 -12.20 C 9.52 -10.10 C 15.07 -10.28 O 22.87 -12.20 O 8.32 -10.80 O 13.67 -10.29 C 20.45 -12.20 C 21.66 -11.50 C 16.81 -11.50 C 11.96 -11.50 C 18.02 -12.20 C 10.75 -12.20 C 15.60 -12.20 C 13.17 -12.20 C 19.23 -11.50 C 9.53 -11.50 C 14.38 -11.50 1 16 1 2 17 1 3 17 1 4 18 1 5 9 1 6 17 1 7 18 1 8 9 1 8 16 2 10 12 1 10 14 1 11 13 1 11 15 1 12 16 1 13 17 1 14 18 1 15 18 1', '18 17 C:16 19.23 -10.10 C:29 8.32 -12.20 C:29 9.52 -10.10 C:27 15.07 -10.28 O 22.87 -12.20 O 8.32 -10.80 O 13.67 -10.29 C:124 20.45 -12.20 C:59 21.66 -11.50 C:19 16.81 -11.50 C:22 11.96 -11.50 C:40 18.02 -12.20 C:44 10.75 -12.20 C:42 15.60 -12.20 C:41 13.17 -12.20 C:140 19.23 -11.50 C:71 9.53 -11.50 C:73 14.38 -11.50 1 16 1 2 17 1 3 17 1 4 18 1 5 9 1 6 17 1 7 18 1 8 9 1 8 16 2 10 12 1 10 14 1 11 13 1 11 15 1 12 16 1 13 17 1 14 18 1 15 18 1', 'C15H30O3', 258.159, 'C', 'np02_1319_3', 756, '', '', '1', 1, NULL, NULL),
(7244, '', '(E)-2,3-Dihydrofarnesol', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:12][C:11]([CH3:13])=[CH:10][CH2:9][CH2:8][C:7]([CH3:14])=[CH:6][CH2:5][CH2:4][CH:3]([CH3:15])[CH2:2][CH2:1]O', 'CC(C)=CCCC(C)=CCCC(C)CCO', '[CH3:26][C:131]([CH3:18])=[CH:125][CH2:27][CH2:40][C:135]([CH3:16])=[CH:125][CH2:25][CH2:37][CH:29]([CH3:20])[CH2:40][CH2:61]O', '16 15 C:12 8.32 -12.20 C:13 9.53 -10.10 C:14 14.38 -10.10 C:15 19.22 -10.10 O 22.87 -12.20 C:10 10.75 -12.20 C:6 15.60 -12.20 C:1 21.66 -11.50 C:9 11.96 -11.50 C:5 16.81 -11.50 C:8 13.17 -12.20 C:2 20.45 -12.20 C:4 18.02 -12.20 C:11 9.53 -11.50 C:7 14.38 -11.50 C:3 19.23 -11.50 1 14 1 2 14 1 3 15 1 4 16 1 5 8 1 6 9 1 6 14 2 7 10 1 7 15 2 8 12 1 9 11 1 10 13 1 11 15 1 12 16 1 13 16 1', '16 15 C 8.32 -12.20 C 9.53 -10.10 C 14.38 -10.10 C 19.22 -10.10 O 22.87 -12.20 C 10.75 -12.20 C 15.60 -12.20 C 21.66 -11.50 C 11.96 -11.50 C 16.81 -11.50 C 13.17 -12.20 C 20.45 -12.20 C 18.02 -12.20 C 9.53 -11.50 C 14.38 -11.50 C 19.23 -11.50 1 14 1 2 14 1 3 15 1 4 16 1 5 8 1 6 9 1 6 14 2 7 10 1 7 15 2 8 12 1 9 11 1 10 13 1 11 15 1 12 16 1 13 16 1', '16 15 C:26 8.32 -12.20 C:18 9.53 -10.10 C:16 14.38 -10.10 C:20 19.22 -10.10 O 22.87 -12.20 C:125 10.75 -12.20 C:125 15.60 -12.20 C:61 21.66 -11.50 C:27 11.96 -11.50 C:25 16.81 -11.50 C:40 13.17 -12.20 C:40 20.45 -12.20 C:37 18.02 -12.20 C:131 9.53 -11.50 C:135 14.38 -11.50 C:29 19.23 -11.50 1 14 1 2 14 1 3 15 1 4 16 1 5 8 1 6 9 1 6 14 2 7 10 1 7 15 2 8 12 1 9 11 1 10 13 1 11 15 1 12 16 1 13 16 1', 'C15H28O', 224.16, 'C', 'np02_1319_4', 756, '', '', '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
(7245, '', '3,7,11-Trimethyl-10-dodecen-1,7-diol', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:13][C:11]([CH3:12])=[CH:10][CH2:9][CH2:8][C:7]([CH3:14])(O)[CH2:6][CH2:5][CH2:4][CH:3]([CH3:15])[CH2:2][CH2:1]O', 'CC(C)=CCCC(C)(O)CCCC(C)CCO', '[CH3:18][C:132]([CH3:26])=[CH:125][CH2:21][CH2:43][C:73]([CH3:27])(O)[CH2:42][CH2:23][CH2:38][CH:29]([CH3:20])[CH2:40][CH2:61]O', '17 16 C:13 9.53 -10.10 C:12 8.32 -12.20 C:15 19.22 -10.10 C:14 15.07 -10.28 O 22.86 -12.20 O 13.67 -10.29 C:10 10.75 -12.20 C:1 21.65 -11.50 C:9 11.96 -11.50 C:5 16.81 -11.50 C:2 20.45 -12.20 C:4 18.02 -12.20 C:8 13.17 -12.20 C:6 15.60 -12.20 C:11 9.53 -11.50 C:3 19.23 -11.50 C:7 14.38 -11.50 1 15 1 2 15 1 3 16 1 4 17 1 5 8 1 6 17 1 7 9 1 7 15 2 8 11 1 9 13 1 10 12 1 10 14 1 11 16 1 12 16 1 13 17 1 14 17 1', '17 16 C 9.53 -10.10 C 8.32 -12.20 C 19.22 -10.10 C 15.07 -10.28 O 22.86 -12.20 O 13.67 -10.29 C 10.75 -12.20 C 21.65 -11.50 C 11.96 -11.50 C 16.81 -11.50 C 20.45 -12.20 C 18.02 -12.20 C 13.17 -12.20 C 15.60 -12.20 C 9.53 -11.50 C 19.23 -11.50 C 14.38 -11.50 1 15 1 2 15 1 3 16 1 4 17 1 5 8 1 6 17 1 7 9 1 7 15 2 8 11 1 9 13 1 10 12 1 10 14 1 11 16 1 12 16 1 13 17 1 14 17 1', '17 16 C:18 9.53 -10.10 C:26 8.32 -12.20 C:20 19.22 -10.10 C:27 15.07 -10.28 O 22.86 -12.20 O 13.67 -10.29 C:125 10.75 -12.20 C:61 21.65 -11.50 C:21 11.96 -11.50 C:23 16.81 -11.50 C:40 20.45 -12.20 C:38 18.02 -12.20 C:43 13.17 -12.20 C:42 15.60 -12.20 C:132 9.53 -11.50 C:29 19.23 -11.50 C:73 14.38 -11.50 1 15 1 2 15 1 3 16 1 4 17 1 5 8 1 6 17 1 7 9 1 7 15 2 8 11 1 9 13 1 10 12 1 10 14 1 11 16 1 12 16 1 13 17 1 14 17 1', 'C15H30O2', 242.159, 'C', 'np02_1319_8', 756, '', '', '1', 1, NULL, NULL),
(7246, '', '(E)-3,7,11-Trimethyl-6-dodecen-1,11-diol', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:14][C:7](=[CH:6][CH2:5][CH2:4][CH:3]([CH3:15])[CH2:2][CH2:1]O)[CH2:8][CH2:9][CH2:10][C:11]([CH3:12])([CH3:13])O', 'CC(=CCCC(C)CCO)CCCC(C)(C)O', '[CH3:16][C:135](=[CH:125][CH2:25][CH2:37][CH:29]([CH3:19])[CH2:40][CH2:61]O)[CH2:40][CH2:23][CH2:43][C:71]([CH3:29])([CH3:29])O', '17 16 C:14 14.34 -10.07 C:15 19.21 -10.07 C:12 8.29 -12.17 C:13 9.50 -10.07 O 22.85 -12.17 O 8.29 -10.78 C:6 15.57 -12.17 C:1 21.63 -11.47 C:5 16.78 -11.47 C:9 11.93 -11.47 C:8 13.14 -12.17 C:2 20.43 -12.17 C:4 18.00 -12.17 C:10 10.72 -12.17 C:7 14.35 -11.47 C:3 19.21 -11.47 C:11 9.50 -11.47 1 15 1 2 16 1 3 17 1 4 17 1 5 8 1 6 17 1 7 9 1 7 15 2 8 12 1 9 13 1 10 11 1 10 14 1 11 15 1 12 16 1 13 16 1 14 17 1', '17 16 C 14.34 -10.07 C 19.21 -10.07 C 8.29 -12.17 C 9.50 -10.07 O 22.85 -12.17 O 8.29 -10.78 C 15.57 -12.17 C 21.63 -11.47 C 16.78 -11.47 C 11.93 -11.47 C 13.14 -12.17 C 20.43 -12.17 C 18.00 -12.17 C 10.72 -12.17 C 14.35 -11.47 C 19.21 -11.47 C 9.50 -11.47 1 15 1 2 16 1 3 17 1 4 17 1 5 8 1 6 17 1 7 9 1 7 15 2 8 12 1 9 13 1 10 11 1 10 14 1 11 15 1 12 16 1 13 16 1 14 17 1', '17 16 C:16 14.34 -10.07 C:19 19.21 -10.07 C:29 8.29 -12.17 C:29 9.50 -10.07 O 22.85 -12.17 O 8.29 -10.78 C:125 15.57 -12.17 C:61 21.63 -11.47 C:25 16.78 -11.47 C:23 11.93 -11.47 C:40 13.14 -12.17 C:40 20.43 -12.17 C:37 18.00 -12.17 C:43 10.72 -12.17 C:135 14.35 -11.47 C:29 19.21 -11.47 C:71 9.50 -11.47 1 15 1 2 16 1 3 17 1 4 17 1 5 8 1 6 17 1 7 9 1 7 15 2 8 12 1 9 13 1 10 11 1 10 14 1 11 15 1 12 16 1 13 16 1 14 17 1', 'C15H30O2', 242.159, 'C', 'np02_1319_9', 756, '', '', '1', 1, NULL, NULL),
(7247, '', '3,7,11-Trimethyl-1,7,11-dodecanetriol        ', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:15][CH:3]([CH2:2][CH2:1]O)[CH2:4][CH2:5][CH2:6][C:7]([CH3:14])(O)[CH2:8][CH2:9][CH2:10][C:11]([CH3:12])([CH3:13])O', 'CC(CCO)CCCC(C)(O)CCCC(C)(C)O', '[CH3:20][CH:29]([CH2:40][CH2:61]O)[CH2:38][CH2:19][CH2:42][C:73]([CH3:27])(O)[CH2:42][CH2:21][CH2:44][C:71]([CH3:29])([CH3:29])O', '18 17 C:15 19.20 -10.12 C:12 8.28 -12.22 C:13 9.49 -10.12 C:14 15.04 -10.30 O 22.83 -12.22 O 8.28 -10.83 O 13.64 -10.31 C:1 21.62 -11.52 C:5 16.78 -11.52 C:9 11.93 -11.52 C:2 20.42 -12.22 C:4 17.99 -12.22 C:10 10.71 -12.22 C:6 15.57 -12.22 C:8 13.14 -12.22 C:3 19.20 -11.52 C:11 9.49 -11.52 C:7 14.35 -11.52 1 16 1 2 17 1 3 17 1 4 18 1 5 8 1 6 17 1 7 18 1 8 11 1 9 12 1 9 14 1 10 13 1 10 15 1 11 16 1 12 16 1 13 17 1 14 18 1 15 18 1', '18 17 C 19.20 -10.12 C 8.28 -12.22 C 9.49 -10.12 C 15.04 -10.30 O 22.83 -12.22 O 8.28 -10.83 O 13.64 -10.31 C 21.62 -11.52 C 16.78 -11.52 C 11.93 -11.52 C 20.42 -12.22 C 17.99 -12.22 C 10.71 -12.22 C 15.57 -12.22 C 13.14 -12.22 C 19.20 -11.52 C 9.49 -11.52 C 14.35 -11.52 1 16 1 2 17 1 3 17 1 4 18 1 5 8 1 6 17 1 7 18 1 8 11 1 9 12 1 9 14 1 10 13 1 10 15 1 11 16 1 12 16 1 13 17 1 14 18 1 15 18 1', '18 17 C:20 19.20 -10.12 C:29 8.28 -12.22 C:29 9.49 -10.12 C:27 15.04 -10.30 O 22.83 -12.22 O 8.28 -10.83 O 13.64 -10.31 C:61 21.62 -11.52 C:19 16.78 -11.52 C:21 11.93 -11.52 C:40 20.42 -12.22 C:38 17.99 -12.22 C:44 10.71 -12.22 C:42 15.57 -12.22 C:42 13.14 -12.22 C:29 19.20 -11.52 C:71 9.49 -11.52 C:73 14.35 -11.52 1 16 1 2 17 1 3 17 1 4 18 1 5 8 1 6 17 1 7 18 1 8 11 1 9 12 1 9 14 1 10 13 1 10 15 1 11 16 1 12 16 1 13 17 1 14 18 1 15 18 1', 'C15H32O3', 260.159, 'C', 'np02_1319_10', 756, '', '', '1', 1, NULL, NULL),
(7248, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:15][C:3](=[CH:2][CH2:1]O)[CH2:4][CH2:5][CH:6]=[C:7]([CH3:14])[CH2:8][CH2:9][CH2:10][C:11]([CH3:12])([CH3:13])O', 'CC(=CCO)CCC=C(C)CCCC(C)(C)O', '[CH3:16][C:139](=[CH:124][CH2:59]O)[CH2:39][CH2:26][CH:124]=[C:135]([CH3:16])[CH2:40][CH2:23][CH2:43][C:71]([CH3:29])([CH3:29])O', '17 16 C:15 19.22 -10.10 C:14 14.38 -10.10 C:12 8.33 -12.21 C:13 9.54 -10.10 O 22.85 -12.21 O 8.33 -10.80 C:2 20.44 -12.21 C:6 15.60 -12.21 C:1 21.64 -11.51 C:5 16.80 -11.51 C:9 11.97 -11.51 C:4 18.01 -12.21 C:8 13.18 -12.21 C:10 10.75 -12.21 C:3 19.22 -11.51 C:7 14.39 -11.51 C:11 9.54 -11.51 1 15 1 2 16 1 3 17 1 4 17 1 5 9 1 6 17 1 7 9 1 7 15 2 8 10 1 8 16 2 10 12 1 11 13 1 11 14 1 12 15 1 13 16 1 14 17 1', '17 16 C 19.22 -10.10 C 14.38 -10.10 C 8.33 -12.21 C 9.54 -10.10 O 22.85 -12.21 O 8.33 -10.80 C 20.44 -12.21 C 15.60 -12.21 C 21.64 -11.51 C 16.80 -11.51 C 11.97 -11.51 C 18.01 -12.21 C 13.18 -12.21 C 10.75 -12.21 C 19.22 -11.51 C 14.39 -11.51 C 9.54 -11.51 1 15 1 2 16 1 3 17 1 4 17 1 5 9 1 6 17 1 7 9 1 7 15 2 8 10 1 8 16 2 10 12 1 11 13 1 11 14 1 12 15 1 13 16 1 14 17 1', '17 16 C:16 19.22 -10.10 C:16 14.38 -10.10 C:29 8.33 -12.21 C:29 9.54 -10.10 O 22.85 -12.21 O 8.33 -10.80 C:124 20.44 -12.21 C:124 15.60 -12.21 C:59 21.64 -11.51 C:26 16.80 -11.51 C:23 11.97 -11.51 C:39 18.01 -12.21 C:40 13.18 -12.21 C:43 10.75 -12.21 C:139 19.22 -11.51 C:135 14.39 -11.51 C:71 9.54 -11.51 1 15 1 2 16 1 3 17 1 4 17 1 5 9 1 6 17 1 7 9 1 7 15 2 8 10 1 8 16 2 10 12 1 11 13 1 11 14 1 12 15 1 13 16 1 14 17 1', 'C15H28O2', 240.159, 'C', 'np02_1319_11', 756, '', '', '1', 1, NULL, NULL),
(7249, '', '(2E,4E)-3,7-Dimethylocta-2,4-diene', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:1][CH:2]=[C:3]([CH3:10])[CH:4]=[CH:5][CH2:6][CH:7]([CH3:8])[CH3:9]', 'CC=C(C)C=CCC(C)C', '[CH3:14][CH:124]=[C:135]([CH3:12])[CH:136]=[CH:126][CH2:42][CH:29]([CH3:22])[CH3:22]', '10 9 C:1 19.83 -11.49 C:10 17.42 -10.07 C:8 11.35 -12.18 C:9 12.56 -10.07 C:2 18.64 -12.18 C:5 14.99 -11.49 C:4 16.20 -12.18 C:6 13.79 -12.18 C:3 17.42 -11.49 C:7 12.56 -11.49 1 5 1 2 9 1 3 10 1 4 10 1 5 9 2 6 7 2 6 8 1 7 9 1 8 10 1', '10 9 C 19.83 -11.49 C 17.42 -10.07 C 11.35 -12.18 C 12.56 -10.07 C 18.64 -12.18 C 14.99 -11.49 C 16.20 -12.18 C 13.79 -12.18 C 17.42 -11.49 C 12.56 -11.49 1 5 1 2 9 1 3 10 1 4 10 1 5 9 2 6 7 2 6 8 1 7 9 1 8 10 1', '10 9 C:14 19.83 -11.49 C:12 17.42 -10.07 C:22 11.35 -12.18 C:22 12.56 -10.07 C:124 18.64 -12.18 C:126 14.99 -11.49 C:136 16.20 -12.18 C:42 13.79 -12.18 C:135 17.42 -11.49 C:29 12.56 -11.49 1 5 1 2 9 1 3 10 1 4 10 1 5 9 2 6 7 2 6 8 1 7 9 1 8 10 1', 'C10H18', 138.107, 'C', 'np03_34_9', 1999, '', '', '1', 1, NULL, NULL),
(7250, '', '(2E,4Z)-3,7-Dimethylocta-2,4-diene', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:1][CH:2]=[C:3]([CH3:10])[CH:4]=[CH:5][CH2:6][CH:7]([CH3:9])[CH3:8]', 'CC=C(C)C=CCC(C)C', '[CH3:14][CH:125]=[C:134]([CH3:16])[CH:133]=[CH:128][CH2:38][CH:29]([CH3:22])[CH3:22]', '10 9 C:1 18.57 -13.97 C:10 16.14 -12.59 C:9 13.72 -8.37 C:8 12.51 -10.48 C:2 18.57 -12.59 C:5 16.14 -9.77 C:4 17.35 -10.48 C:6 14.93 -10.48 C:3 17.35 -11.89 C:7 13.72 -9.77 1 5 1 2 9 1 3 10 1 4 10 1 5 9 2 6 7 2 6 8 1 7 9 1 8 10 1', '10 9 C 18.57 -13.97 C 16.14 -12.59 C 13.72 -8.37 C 12.51 -10.48 C 18.57 -12.59 C 16.14 -9.77 C 17.35 -10.48 C 14.93 -10.48 C 17.35 -11.89 C 13.72 -9.77 1 5 1 2 9 1 3 10 1 4 10 1 5 9 2 6 7 2 6 8 1 7 9 1 8 10 1', '10 9 C:14 18.57 -13.97 C:16 16.14 -12.59 C:22 13.72 -8.37 C:22 12.51 -10.48 C:125 18.57 -12.59 C:128 16.14 -9.77 C:133 17.35 -10.48 C:38 14.93 -10.48 C:134 17.35 -11.89 C:29 13.72 -9.77 1 5 1 2 9 1 3 10 1 4 10 1 5 9 2 6 7 2 6 8 1 7 9 1 8 10 1', 'C10H18', 138.107, 'C+C', 'np03_34_10', 1999, '', '', '1', 1, NULL, NULL),
(7251, '', '(2E,4E)-3,7,11-Trimethyldodeca-2,4-diene', 'Terpenoids', 'Sesquiterpenoids', 'Farnesanes', '[CH3:1][CH:2]=[C:3]([CH3:15])[CH:4]=[CH:5][CH2:6][C@@H:7]([CH3:14])[CH2:8][CH2:9][CH2:10][CH:11]([CH3:13])[CH3:12]', 'CC=C(C)C=CC[C@@H](C)CCCC(C)C', '[CH3:14][CH:124]=[C:134]([CH3:20])[CH:136]=[CH:126][CH2:36][C@@H:34]([CH3:12])[CH2:37][CH2:25][CH2:39][CH:28]([CH3:23])[CH3:23]', '15 14 C:1 22.22 -11.50 C:15 19.79 -10.10 C:13 10.09 -10.10 C:12 8.88 -12.20 C:14 14.94 -10.10 C:2 21.01 -12.20 C:5 17.37 -11.50 C:4 18.58 -12.20 C:9 12.52 -11.50 C:6 16.16 -12.20 C:10 11.31 -12.20 C:8 13.73 -12.20 C:3 19.79 -11.50 C:11 10.09 -11.50 C:7 14.94 -11.50 1 6 1 2 13 1 3 14 1 4 14 1 15 5 -2 6 13 2 7 8 2 7 10 1 8 13 1 9 11 1 9 12 1 10 15 1 11 14 1 12 15 1', '15 14 C 22.22 -11.50 C 19.79 -10.10 C 10.09 -10.10 C 8.88 -12.20 C 14.94 -10.10 C 21.01 -12.20 C 17.37 -11.50 C 18.58 -12.20 C 12.52 -11.50 C 16.16 -12.20 C 11.31 -12.20 C 13.73 -12.20 C 19.79 -11.50 C 10.09 -11.50 C 14.94 -11.50 1 6 1 2 13 1 3 14 1 4 14 1 15 5 -2 6 13 2 7 8 2 7 10 1 8 13 1 9 11 1 9 12 1 10 15 1 11 14 1 12 15 1', '15 14 C:14 22.22 -11.50 C:20 19.79 -10.10 C:23 10.09 -10.10 C:23 8.88 -12.20 C:12 14.94 -10.10 C:124 21.01 -12.20 C:126 17.37 -11.50 C:136 18.58 -12.20 C:25 12.52 -11.50 C:36 16.16 -12.20 C:39 11.31 -12.20 C:37 13.73 -12.20 C:134 19.79 -11.50 C:28 10.09 -11.50 C:34 14.94 -11.50 1 6 1 2 13 1 3 14 1 4 14 1 15 5 -2 6 13 2 7 8 2 7 10 1 8 13 1 9 11 1 9 12 1 10 15 1 11 14 1 12 15 1', 'C15H28', 208.161, 'C', 'np03_34_14', 1999, '', '', '1', 1, NULL, NULL),
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(7267, 'Jaeschkeanadiol beta-epoxide', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:5]23[C@@H:6](O)[CH2:7][C@:8]1([CH3:14])O[C@@H:9]1[CH2:10][C@@:1]2([CH3:15])[CH2:2][CH2:3][C@@:4]3(O)[CH:11]([CH3:13])[CH3:12]', '[H][C@@]23[C@@H](O)C[C@]1(C)O[C@@H]1C[C@@]2(C)CC[C@@]3(O)C(C)C', '[H][C@@:63]23[C@@H:67](O)[CH2:42][C@:58]1([CH3:26])O[C@@H:58]1[CH2:40][C@@:44]2([CH3:21])[CH2:44][CH2:33][C@@:88]3(O)[CH:38]([CH3:17])[CH3:18]', '19 21 H 14.86 -12.27 C:13 12.35 -13.28 C:12 11.35 -11.07 C:15 15.62 -8.54 C:14 19.75 -12.05 O 15.27 -13.71 O 13.62 -12.71 C:2 14.48 -9.12 C:3 13.33 -9.96 C:10 16.97 -9.45 C:7 17.40 -12.64 O 19.51 -10.73 C:11 12.49 -11.89 C:6 15.98 -12.51 C:9 18.21 -10.18 C:1 15.63 -9.96 C:8 18.40 -11.61 C:5 15.19 -11.32 C:4 13.76 -11.32 18 1 -2 2 13 1 3 13 1 16 4 -1 17 5 -2 14 6 -2 19 7 -1 8 9 1 8 16 1 9 19 1 10 15 1 10 16 1 11 14 1 11 17 1 15 12 -1 12 17 1 19 13 -2 14 18 1 15 17 1 16 18 1 18 19 1', '19 21 H 14.86 -12.27 C 12.35 -13.28 C 11.35 -11.07 C 15.62 -8.54 C 19.75 -12.05 O 15.27 -13.71 O 13.62 -12.71 C 14.48 -9.12 C 13.33 -9.96 C 16.97 -9.45 C 17.40 -12.64 O 19.51 -10.73 C 12.49 -11.89 C 15.98 -12.51 C 18.21 -10.18 C 15.63 -9.96 C 18.40 -11.61 C 15.19 -11.32 C 13.76 -11.32 18 1 -2 2 13 1 3 13 1 16 4 -1 17 5 -2 14 6 -2 19 7 -1 8 9 1 8 16 1 9 19 1 10 15 1 10 16 1 11 14 1 11 17 1 15 12 -1 12 17 1 19 13 -2 14 18 1 15 17 1 16 18 1 18 19 1', '19 21 H 14.86 -12.27 C:17 12.35 -13.28 C:18 11.35 -11.07 C:21 15.62 -8.54 C:26 19.75 -12.05 O 15.27 -13.71 O 13.62 -12.71 C:44 14.48 -9.12 C:33 13.33 -9.96 C:40 16.97 -9.45 C:42 17.40 -12.64 O 19.51 -10.73 C:38 12.49 -11.89 C:67 15.98 -12.51 C:58 18.21 -10.18 C:44 15.63 -9.96 C:58 18.40 -11.61 C:63 15.19 -11.32 C:88 13.76 -11.32 18 1 -2 2 13 1 3 13 1 16 4 -1 17 5 -2 14 6 -2 19 7 -1 8 9 1 8 16 1 9 19 1 10 15 1 10 16 1 11 14 1 11 17 1 15 12 -1 12 17 1 19 13 -2 14 18 1 15 17 1 16 18 1 18 19 1', 'C15H26O3', 254.167, 'C', 'np04_1557_5b', 126, '', '', '1', 1, NULL, NULL),
(7268, '6-Dehydrojaeschkeanadiol alpha-epoxide', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:5]23[C:6](=O)[CH2:7][C@@:8]1([CH3:14])O[C@H:9]1[CH2:10][C@@:1]2([CH3:15])[CH2:2][CH2:3][C@@:4]3(O)[CH:11]([CH3:12])[CH3:13]', '[H][C@@]23C(=O)C[C@@]1(C)O[C@H]1C[C@@]2(C)CC[C@@]3(O)C(C)C', '[H][C@@:67]23[C:211](=O)[CH2:51][C@@:55]1([CH3:23])O[C@H:61]1[CH2:36][C@@:48]2([CH3:20])[CH2:41][CH2:39][C@@:86]3(O)[CH:39]([CH3:18])[CH3:18]', '19 21 H 14.87 -12.27 C:12 11.34 -11.05 C:13 12.33 -13.28 C:14 19.75 -12.04 C:15 15.61 -8.53 O 15.27 -13.72 O 13.63 -12.71 C:2 14.49 -9.12 C:3 13.33 -9.97 C:7 17.40 -12.64 C:10 16.98 -9.45 O 19.49 -10.74 C:6 15.97 -12.51 C:11 12.48 -11.88 C:9 18.20 -10.19 C:8 18.39 -11.60 C:1 15.62 -9.97 C:5 15.19 -11.31 C:4 13.78 -11.31 18 1 -2 2 14 1 3 14 1 16 4 -1 17 5 -1 6 13 2 19 7 -1 8 9 1 8 17 1 9 19 1 10 13 1 10 16 1 11 15 1 11 17 1 15 12 -2 12 16 1 13 18 1 19 14 -2 15 16 1 17 18 1 18 19 1', '19 21 H 14.87 -12.27 C 11.34 -11.05 C 12.33 -13.28 C 19.75 -12.04 C 15.61 -8.53 O 15.27 -13.72 O 13.63 -12.71 C 14.49 -9.12 C 13.33 -9.97 C 17.40 -12.64 C 16.98 -9.45 O 19.49 -10.74 C 15.97 -12.51 C 12.48 -11.88 C 18.20 -10.19 C 18.39 -11.60 C 15.62 -9.97 C 15.19 -11.31 C 13.78 -11.31 18 1 -2 2 14 1 3 14 1 16 4 -1 17 5 -1 6 13 2 19 7 -1 8 9 1 8 17 1 9 19 1 10 13 1 10 16 1 11 15 1 11 17 1 15 12 -2 12 16 1 13 18 1 19 14 -2 15 16 1 17 18 1 18 19 1', '19 21 H 14.87 -12.27 C:18 11.34 -11.05 C:18 12.33 -13.28 C:23 19.75 -12.04 C:20 15.61 -8.53 O 15.27 -13.72 O 13.63 -12.71 C:41 14.49 -9.12 C:39 13.33 -9.97 C:51 17.40 -12.64 C:36 16.98 -9.45 O 19.49 -10.74 C:211 15.97 -12.51 C:39 12.48 -11.88 C:61 18.20 -10.19 C:55 18.39 -11.60 C:48 15.62 -9.97 C:67 15.19 -11.31 C:86 13.78 -11.31 18 1 -2 2 14 1 3 14 1 16 4 -1 17 5 -1 6 13 2 19 7 -1 8 9 1 8 17 1 9 19 1 10 13 1 10 16 1 11 15 1 11 17 1 15 12 -2 12 16 1 13 18 1 19 14 -2 15 16 1 17 18 1 18 19 1', 'C15H24O3', 252.167, 'C', 'np04_1557_6', 126, '', '', '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
(7270, '3,4-Dehydroferutinin', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@:5]12[C:4]([CH:11]([CH3:13])[CH3:12])=[CH:3][CH2:2][C@:1]1([CH3:15])[CH2:10][CH:9]=[C:8]([CH3:14])[CH2:7][C@@H:6]2O[C:107](=O)[c:101]3[cH:102][cH:103][c:104](O)[cH:105][cH:106]3', '[H][C@]12C(C(C)C)=CC[C@]1(C)CC=C(C)C[C@@H]2OC(=O)c3ccc(O)cc3', '[H][C@:61]12[C:153]([CH:28]([CH3:22])[CH3:23])=[CH:121][CH2:47][C@:46]1([CH3:21])[CH2:39][CH:125]=[C:132]([CH3:27])[CH2:41][C@@H:72]2O[C:167](=O)[c:122]3[cH:132][cH:115][c:161](O)[cH:115][cH:132]3', '26 28 H 14.80 -9.27 C:14 19.70 -9.05 C:13 13.43 -10.74 C:12 11.48 -9.28 C:15 15.57 -5.56 O 17.28 -11.95 O 12.99 -16.76 C:9 18.16 -7.20 C:3 13.27 -6.99 C:103 15.13 -15.59 C:105 13.04 -14.35 C:102 15.85 -14.39 C:106 13.76 -13.16 C:10 16.92 -6.47 C:2 14.42 -6.14 C:7 17.34 -9.66 O 15.21 -10.72 C:8 18.35 -8.61 C:107 15.89 -11.95 C:4 13.71 -8.32 C:104 13.72 -15.57 C:101 15.17 -13.16 C:11 12.87 -9.44 C:6 15.93 -9.52 C:1 15.58 -6.99 C:5 15.14 -8.32 26 1 -2 2 18 1 3 23 1 4 23 1 25 5 -1 6 19 2 7 21 1 8 14 1 8 18 2 9 15 1 9 20 2 10 12 2 10 21 1 11 13 1 11 21 2 12 22 1 13 22 2 14 25 1 15 25 1 16 18 1 16 24 1 17 19 1 24 17 -2 19 22 1 20 23 1 20 26 1 24 26 1 25 26 1', '26 28 H 14.80 -9.27 C 19.70 -9.05 C 13.43 -10.74 C 11.48 -9.28 C 15.57 -5.56 O 17.28 -11.95 O 12.99 -16.76 C 18.16 -7.20 C 13.27 -6.99 C 15.13 -15.59 C 13.04 -14.35 C 15.85 -14.39 C 13.76 -13.16 C 16.92 -6.47 C 14.42 -6.14 C 17.34 -9.66 O 15.21 -10.72 C 18.35 -8.61 C 15.89 -11.95 C 13.71 -8.32 C 13.72 -15.57 C 15.17 -13.16 C 12.87 -9.44 C 15.93 -9.52 C 15.58 -6.99 C 15.14 -8.32 26 1 -2 2 18 1 3 23 1 4 23 1 25 5 -1 6 19 2 7 21 1 8 14 1 8 18 2 9 15 1 9 20 2 10 12 2 10 21 1 11 13 1 11 21 2 12 22 1 13 22 2 14 25 1 15 25 1 16 18 1 16 24 1 17 19 1 24 17 -2 19 22 1 20 23 1 20 26 1 24 26 1 25 26 1', '26 28 H 14.80 -9.27 C:27 19.70 -9.05 C:22 13.43 -10.74 C:23 11.48 -9.28 C:21 15.57 -5.56 O 17.28 -11.95 O 12.99 -16.76 C:125 18.16 -7.20 C:121 13.27 -6.99 C:115 15.13 -15.59 C:115 13.04 -14.35 C:132 15.85 -14.39 C:132 13.76 -13.16 C:39 16.92 -6.47 C:47 14.42 -6.14 C:41 17.34 -9.66 O 15.21 -10.72 C:132 18.35 -8.61 C:167 15.89 -11.95 C:153 13.71 -8.32 C:161 13.72 -15.57 C:122 15.17 -13.16 C:28 12.87 -9.44 C:72 15.93 -9.52 C:46 15.58 -6.99 C:61 15.14 -8.32 26 1 -2 2 18 1 3 23 1 4 23 1 25 5 -1 6 19 2 7 21 1 8 14 1 8 18 2 9 15 1 9 20 2 10 12 2 10 21 1 11 13 1 11 21 2 12 22 1 13 22 2 14 25 1 15 25 1 16 18 1 16 24 1 17 19 1 24 17 -2 19 22 1 20 23 1 20 26 1 24 26 1 25 26 1', 'C22H28O3', 340.242, 'C', 'np04_1557_9', 126, '', '', '1', 1, NULL, NULL),
(7271, 'Ferutinin beta-epoxide', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:5]34[C@@H:6](O[C:107](=O)[c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[CH2:7][C@:8]2([CH3:14])O[C@@H:9]2[CH2:10][C@@:1]3([CH3:15])[CH2:2][CH2:3][C@@:4]4(O)[CH:11]([CH3:12])[CH3:13]', '[H][C@@]34[C@@H](OC(=O)c1ccc(O)cc1)C[C@]2(C)O[C@@H]2C[C@@]3(C)CC[C@@]4(O)C(C)C', '[H][C@@:60]34[C@@H:71](O[C:167](=O)[c:122]1[cH:132][cH:115][c:161](O)[cH:115][cH:132]1)[CH2:41][C@:53]2([CH3:24])O[C@@H:58]2[CH2:40][C@@:43]3([CH3:23])[CH2:42][CH2:32][C@@:85]4(O)[CH:37]([CH3:18])[CH3:17]', '28 31 H 14.88 -9.27 C:12 11.37 -8.04 C:13 12.33 -10.27 C:15 15.64 -5.56 C:14 19.77 -9.05 O 17.35 -11.95 O 13.06 -16.77 O 13.62 -9.71 C:103 15.21 -15.60 C:105 13.11 -14.36 C:102 15.92 -14.40 C:106 13.83 -13.16 C:2 14.49 -6.14 C:3 13.34 -6.99 C:10 16.99 -6.47 C:7 17.41 -9.66 O 15.29 -10.72 O 19.52 -7.74 C:107 15.96 -11.95 C:104 13.79 -15.58 C:101 15.25 -13.16 C:11 12.49 -8.88 C:9 18.22 -7.20 C:6 16.00 -9.52 C:1 15.65 -6.99 C:8 18.41 -8.61 C:5 15.22 -8.32 C:4 13.78 -8.32 27 1 -2 2 22 1 3 22 1 25 4 -1 26 5 -2 6 19 2 7 20 1 28 8 -1 9 11 2 9 20 1 10 12 1 10 20 2 11 21 1 12 21 2 13 14 1 13 25 1 14 28 1 15 23 1 15 25 1 16 24 1 16 26 1 17 19 1 24 17 -2 23 18 -1 18 26 1 19 21 1 28 22 -2 23 26 1 24 27 1 25 27 1 27 28 1', '28 31 H 14.88 -9.27 C 11.37 -8.04 C 12.33 -10.27 C 15.64 -5.56 C 19.77 -9.05 O 17.35 -11.95 O 13.06 -16.77 O 13.62 -9.71 C 15.21 -15.60 C 13.11 -14.36 C 15.92 -14.40 C 13.83 -13.16 C 14.49 -6.14 C 13.34 -6.99 C 16.99 -6.47 C 17.41 -9.66 O 15.29 -10.72 O 19.52 -7.74 C 15.96 -11.95 C 13.79 -15.58 C 15.25 -13.16 C 12.49 -8.88 C 18.22 -7.20 C 16.00 -9.52 C 15.65 -6.99 C 18.41 -8.61 C 15.22 -8.32 C 13.78 -8.32 27 1 -2 2 22 1 3 22 1 25 4 -1 26 5 -2 6 19 2 7 20 1 28 8 -1 9 11 2 9 20 1 10 12 1 10 20 2 11 21 1 12 21 2 13 14 1 13 25 1 14 28 1 15 23 1 15 25 1 16 24 1 16 26 1 17 19 1 24 17 -2 23 18 -1 18 26 1 19 21 1 28 22 -2 23 26 1 24 27 1 25 27 1 27 28 1', '28 31 H 14.88 -9.27 C:18 11.37 -8.04 C:17 12.33 -10.27 C:23 15.64 -5.56 C:24 19.77 -9.05 O 17.35 -11.95 O 13.06 -16.77 O 13.62 -9.71 C:115 15.21 -15.60 C:115 13.11 -14.36 C:132 15.92 -14.40 C:132 13.83 -13.16 C:42 14.49 -6.14 C:32 13.34 -6.99 C:40 16.99 -6.47 C:41 17.41 -9.66 O 15.29 -10.72 O 19.52 -7.74 C:167 15.96 -11.95 C:161 13.79 -15.58 C:122 15.25 -13.16 C:37 12.49 -8.88 C:58 18.22 -7.20 C:71 16.00 -9.52 C:43 15.65 -6.99 C:53 18.41 -8.61 C:60 15.22 -8.32 C:85 13.78 -8.32 27 1 -2 2 22 1 3 22 1 25 4 -1 26 5 -2 6 19 2 7 20 1 28 8 -1 9 11 2 9 20 1 10 12 1 10 20 2 11 21 1 12 21 2 13 14 1 13 25 1 14 28 1 15 23 1 15 25 1 16 24 1 16 26 1 17 19 1 24 17 -2 23 18 -1 18 26 1 19 21 1 28 22 -2 23 26 1 24 27 1 25 27 1 27 28 1', 'C22H30O5', 374.24, 'C', 'np04_1557_11', 126, '', '', '1', 1, NULL, NULL),
(7272, '8,9-Dihydro-8,14-dehydro-9-hydroxyferutinin', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:5]23[C@@H:6](O[C:107](=O)[c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)[CH2:7][C:8](=[CH2:14])[C@@H:9](O)[CH2:10][C@@:1]2([CH3:15])[CH2:2][CH2:3][C@@:4]3(O)[CH:11]([CH3:13])[CH3:12]', '[H][C@@]23[C@@H](OC(=O)c1ccc(O)cc1)CC(=C)[C@@H](O)C[C@@]2(C)CC[C@@]3(O)C(C)C', '[H][C@@:55]23[C@@H:73](O[C:166](=O)[c:123]1[cH:132][cH:116][c:162](O)[cH:116][cH:132]1)[CH2:43][C:150](=[CH2:112])[C@@H:72](O)[CH2:39][C@@:53]2([CH3:21])[CH2:43][CH2:32][C@@:86]3(O)[CH:37]([CH3:18])[CH3:18]', '28 30 H 14.88 -9.23 C:14 19.77 -9.01 C:13 12.33 -10.23 C:12 11.37 -8.00 C:15 15.64 -5.51 O 17.35 -11.91 O 13.06 -16.73 O 19.39 -6.39 O 13.62 -9.67 C:105 13.11 -14.32 C:103 15.21 -15.56 C:106 13.83 -13.12 C:102 15.92 -14.36 C:2 14.49 -6.10 C:3 13.34 -6.95 C:7 17.41 -9.62 C:10 16.99 -6.43 O 15.29 -10.68 C:8 18.41 -8.57 C:107 15.96 -11.91 C:104 13.79 -15.56 C:101 15.25 -13.12 C:11 12.49 -8.84 C:9 18.22 -7.16 C:6 16.00 -9.48 C:1 15.65 -6.95 C:5 15.22 -8.28 C:4 13.78 -8.28 27 1 -2 2 19 2 3 23 1 4 23 1 26 5 -1 6 20 2 7 21 1 24 8 -2 28 9 -1 10 12 1 10 21 2 11 13 2 11 21 1 12 22 2 13 22 1 14 15 1 14 26 1 15 28 1 16 19 1 16 25 1 17 24 1 17 26 1 18 20 1 25 18 -2 19 24 1 20 22 1 28 23 -2 25 27 1 26 27 1 27 28 1', '28 30 H 14.88 -9.23 C 19.77 -9.01 C 12.33 -10.23 C 11.37 -8.00 C 15.64 -5.51 O 17.35 -11.91 O 13.06 -16.73 O 19.39 -6.39 O 13.62 -9.67 C 13.11 -14.32 C 15.21 -15.56 C 13.83 -13.12 C 15.92 -14.36 C 14.49 -6.10 C 13.34 -6.95 C 17.41 -9.62 C 16.99 -6.43 O 15.29 -10.68 C 18.41 -8.57 C 15.96 -11.91 C 13.79 -15.56 C 15.25 -13.12 C 12.49 -8.84 C 18.22 -7.16 C 16.00 -9.48 C 15.65 -6.95 C 15.22 -8.28 C 13.78 -8.28 27 1 -2 2 19 2 3 23 1 4 23 1 26 5 -1 6 20 2 7 21 1 24 8 -2 28 9 -1 10 12 1 10 21 2 11 13 2 11 21 1 12 22 2 13 22 1 14 15 1 14 26 1 15 28 1 16 19 1 16 25 1 17 24 1 17 26 1 18 20 1 25 18 -2 19 24 1 20 22 1 28 23 -2 25 27 1 26 27 1 27 28 1', '28 30 H 14.88 -9.23 C:112 19.77 -9.01 C:18 12.33 -10.23 C:18 11.37 -8.00 C:21 15.64 -5.51 O 17.35 -11.91 O 13.06 -16.73 O 19.39 -6.39 O 13.62 -9.67 C:116 13.11 -14.32 C:116 15.21 -15.56 C:132 13.83 -13.12 C:132 15.92 -14.36 C:43 14.49 -6.10 C:32 13.34 -6.95 C:43 17.41 -9.62 C:39 16.99 -6.43 O 15.29 -10.68 C:150 18.41 -8.57 C:166 15.96 -11.91 C:162 13.79 -15.56 C:123 15.25 -13.12 C:37 12.49 -8.84 C:72 18.22 -7.16 C:73 16.00 -9.48 C:53 15.65 -6.95 C:55 15.22 -8.28 C:86 13.78 -8.28 27 1 -2 2 19 2 3 23 1 4 23 1 26 5 -1 6 20 2 7 21 1 24 8 -2 28 9 -1 10 12 1 10 21 2 11 13 2 11 21 1 12 22 2 13 22 1 14 15 1 14 26 1 15 28 1 16 19 1 16 25 1 17 24 1 17 26 1 18 20 1 25 18 -2 19 24 1 20 22 1 28 23 -2 25 27 1 26 27 1 27 28 1', 'C22H30O5', 374.24, 'M', 'np04_1557_13', 126, '', '', '1', 1, NULL, NULL),
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