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
(17862, '(-)-comosol', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:5]12[CH2:6][C:7](=[C:11]([CH3:12])[CH2:13]O)[CH2:8][CH2:9][C@:10]1([CH3:14])[C@@H:1](O)[CH2:2][CH2:3][C:4]2=[CH2:15]', '[H][C@]12CC(=C(C)CO)CC[C@]1(C)[C@@H](O)CCC2=C', '[H][C@:48]12[CH2:28][C:137](=[C:125]([CH3:16])[CH2:63]O)[CH2:25][CH2:38][C@:41]1([CH3:10])[C@@H:79](O)[CH2:31][CH2:34][C:149]2=[CH2:107]', '18 19 H 16.02 -13.13 C:15 14.79 -14.25 C:12 19.71 -14.25 C:14 16.02 -9.26 O 20.93 -10.72 O 14.79 -8.57 C:13 20.93 -12.12 C:3 13.55 -12.12 C:8 18.50 -10.69 C:2 13.55 -10.69 C:9 17.24 -9.97 C:6 17.24 -12.83 C:4 14.79 -12.83 C:11 19.71 -12.83 C:7 18.50 -12.12 C:1 14.79 -9.97 C:5 16.02 -12.12 C:10 16.02 -10.69 17 1 -1 2 13 2 3 14 1 18 4 -2 5 7 1 16 6 -2 7 14 1 8 10 1 8 13 1 9 11 1 9 15 1 10 16 1 11 18 1 12 15 1 12 17 1 13 17 1 14 15 2 16 18 1 17 18 1', '18 19 H 16.02 -13.13 C 14.79 -14.25 C 19.71 -14.25 C 16.02 -9.26 O 20.93 -10.72 O 14.79 -8.57 C 20.93 -12.12 C 13.55 -12.12 C 18.50 -10.69 C 13.55 -10.69 C 17.24 -9.97 C 17.24 -12.83 C 14.79 -12.83 C 19.71 -12.83 C 18.50 -12.12 C 14.79 -9.97 C 16.02 -12.12 C 16.02 -10.69 17 1 -1 2 13 2 3 14 1 18 4 -2 5 7 1 16 6 -2 7 14 1 8 10 1 8 13 1 9 11 1 9 15 1 10 16 1 11 18 1 12 15 1 12 17 1 13 17 1 14 15 2 16 18 1 17 18 1', '18 19 H 16.02 -13.13 C:107 14.79 -14.25 C:16 19.71 -14.25 C:10 16.02 -9.26 O 20.93 -10.72 O 14.79 -8.57 C:63 20.93 -12.12 C:34 13.55 -12.12 C:25 18.50 -10.69 C:31 13.55 -10.69 C:38 17.24 -9.97 C:28 17.24 -12.83 C:149 14.79 -12.83 C:125 19.71 -12.83 C:137 18.50 -12.12 C:79 14.79 -9.97 C:48 16.02 -12.12 C:41 16.02 -10.69 17 1 -1 2 13 2 3 14 1 18 4 -2 5 7 1 16 6 -2 7 14 1 8 10 1 8 13 1 9 11 1 9 15 1 10 16 1 11 18 1 12 15 1 12 17 1 13 17 1 14 15 2 16 18 1 17 18 1', 'C15H24O2', 236.167, 'C', 'cpb08_1710_2', 4493, '', '', '1', 47, NULL, NULL),
(17863, 'comosone I', '', 'Terpenoids', 'Sesquiterpenoids', 'Amorphanes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:14])[CH2:3][CH2:2][C@:1]1([H])[C@@:10]([CH3:15])(O)[CH2:9][C:8](=O)[C:7]2=[C:11]([CH3:12])[CH3:13]', '[H][C@@]12C=C(C)CC[C@]1([H])[C@@](C)(O)CC(=O)C2=C(C)C', '[H][C@@:36]12[CH:122]=[C:135]([CH3:24])[CH2:30][CH2:24][C@:44]1([H])[C@@:73]([CH3:28])(O)[CH2:52][C:203](=O)[C:134]2=[C:142]([CH3:22])[CH3:23]', '19 20 H 17.27 -12.71 H 17.27 -9.15 C:12 17.27 -14.56 C:13 19.78 -14.56 C:14 13.51 -12.40 C:15 19.22 -8.30 O 21.00 -12.33 O 17.82 -8.30 C:5 16.02 -12.40 C:3 14.77 -10.23 C:2 16.02 -9.51 C:9 19.78 -10.23 C:11 18.52 -13.84 C:4 14.77 -11.66 C:8 19.78 -11.66 C:7 18.52 -12.40 C:10 18.52 -9.51 C:6 17.27 -11.66 C:1 17.27 -10.23 18 1 -1 19 2 -1 3 13 1 4 13 1 5 14 1 17 6 -2 7 15 2 17 8 -1 9 14 2 9 18 1 10 11 1 10 14 1 11 19 1 12 15 1 12 17 1 13 16 2 15 16 1 16 18 1 17 19 1 18 19 1', '19 20 H 17.27 -12.71 H 17.27 -9.15 C 17.27 -14.56 C 19.78 -14.56 C 13.51 -12.40 C 19.22 -8.30 O 21.00 -12.33 O 17.82 -8.30 C 16.02 -12.40 C 14.77 -10.23 C 16.02 -9.51 C 19.78 -10.23 C 18.52 -13.84 C 14.77 -11.66 C 19.78 -11.66 C 18.52 -12.40 C 18.52 -9.51 C 17.27 -11.66 C 17.27 -10.23 18 1 -1 19 2 -1 3 13 1 4 13 1 5 14 1 17 6 -2 7 15 2 17 8 -1 9 14 2 9 18 1 10 11 1 10 14 1 11 19 1 12 15 1 12 17 1 13 16 2 15 16 1 16 18 1 17 19 1 18 19 1', '19 20 H 17.27 -12.71 H 17.27 -9.15 C:22 17.27 -14.56 C:23 19.78 -14.56 C:24 13.51 -12.40 C:28 19.22 -8.30 O 21.00 -12.33 O 17.82 -8.30 C:122 16.02 -12.40 C:30 14.77 -10.23 C:24 16.02 -9.51 C:52 19.78 -10.23 C:142 18.52 -13.84 C:135 14.77 -11.66 C:203 19.78 -11.66 C:134 18.52 -12.40 C:73 18.52 -9.51 C:36 17.27 -11.66 C:44 17.27 -10.23 18 1 -1 19 2 -1 3 13 1 4 13 1 5 14 1 17 6 -2 7 15 2 17 8 -1 9 14 2 9 18 1 10 11 1 10 14 1 11 19 1 12 15 1 12 17 1 13 16 2 15 16 1 16 18 1 17 19 1 18 19 1', 'C15H22O2', 234.175, 'C', 'cpb08_1710_3', 4493, '', '', '1', 47, NULL, NULL),
(17864, 'comosone II', '', 'Terpenoids', 'Sesquiterpenoids', 'Amorphanes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:14])[CH2:3][CH2:2][C@:1]1([H])[C:10]([CH3:15])=[CH:9][C:8](=O)[C:7]2=[C:11]([CH3:12])[CH3:13]', '[H][C@@]12C=C(C)CC[C@]1([H])C(C)=CC(=O)C2=C(C)C', '[H][C@@:40]12[CH:122]=[C:135]([CH3:24])[CH2:26][CH2:25][C@:38]1([H])[C:159]([CH3:21])=[CH:131][C:192](=O)[C:134]2=[C:142]([CH3:23])[CH3:22]', '18 19 H 17.27 -12.83 H 17.27 -9.22 C:12 17.27 -14.68 C:13 19.76 -14.68 C:14 13.53 -12.52 C:15 18.51 -8.20 O 20.98 -12.47 C:9 19.76 -10.36 C:5 16.03 -12.52 C:3 14.78 -10.36 C:2 16.03 -9.64 C:11 18.51 -13.96 C:4 14.78 -11.79 C:10 18.51 -9.64 C:8 19.76 -11.79 C:7 18.51 -12.52 C:6 17.27 -11.79 C:1 17.27 -10.36 17 1 -1 18 2 -1 3 12 1 4 12 1 5 13 1 6 14 1 7 15 2 8 14 2 8 15 1 9 13 2 9 17 1 10 11 1 10 13 1 11 18 1 12 16 2 14 18 1 15 16 1 16 17 1 17 18 1', '18 19 H 17.27 -12.83 H 17.27 -9.22 C 17.27 -14.68 C 19.76 -14.68 C 13.53 -12.52 C 18.51 -8.20 O 20.98 -12.47 C 19.76 -10.36 C 16.03 -12.52 C 14.78 -10.36 C 16.03 -9.64 C 18.51 -13.96 C 14.78 -11.79 C 18.51 -9.64 C 19.76 -11.79 C 18.51 -12.52 C 17.27 -11.79 C 17.27 -10.36 17 1 -1 18 2 -1 3 12 1 4 12 1 5 13 1 6 14 1 7 15 2 8 14 2 8 15 1 9 13 2 9 17 1 10 11 1 10 13 1 11 18 1 12 16 2 14 18 1 15 16 1 16 17 1 17 18 1', '18 19 H 17.27 -12.83 H 17.27 -9.22 C:23 17.27 -14.68 C:22 19.76 -14.68 C:24 13.53 -12.52 C:21 18.51 -8.20 O 20.98 -12.47 C:131 19.76 -10.36 C:122 16.03 -12.52 C:26 14.78 -10.36 C:25 16.03 -9.64 C:142 18.51 -13.96 C:135 14.78 -11.79 C:159 18.51 -9.64 C:192 19.76 -11.79 C:134 18.51 -12.52 C:40 17.27 -11.79 C:38 17.27 -10.36 17 1 -1 18 2 -1 3 12 1 4 12 1 5 13 1 6 14 1 7 15 2 8 14 2 8 15 1 9 13 2 9 17 1 10 11 1 10 13 1 11 18 1 12 16 2 14 18 1 15 16 1 16 17 1 17 18 1', 'C15H20O', 216.176, 'C', 'cpb08_1710_4', 4493, '', '', '1', 47, NULL, NULL),
(17865, 'comosone III', '', 'Terpenoids', 'Sesquiterpenoids', 'Carabranes', '[H][C@@:5]13[C@@H:1]([CH2:2][CH2:3][C:4]([CH3:15])=O)[C@:10]1([CH3:14])[CH2:9][C:8](=O)[C@@:7]2(O[C:11]2([CH3:12])[CH3:13])[C@H:6]3O[CH3:6001]', '[H][C@@]13[C@@H](CCC(C)=O)[C@]1(C)CC(=O)[C@@]2(OC2(C)C)[C@H]3OC', '[H][C@@:30]13[C@@H:26]([CH2:23][CH2:43][C:208]([CH3:30])=O)[C@:19]1([CH3:19])[CH2:47][C:205](=O)[C@@:70]2(O[C:63]2([CH3:19])[CH3:21])[C@H:79]3O[CH3:58]', '21 23 H 17.10 -12.36 C:6001 17.51 -14.17 C:15 12.04 -13.09 C:12 22.41 -11.34 C:13 21.17 -13.47 C:14 16.80 -8.71 O 12.04 -10.64 O 21.17 -9.22 C:3 14.16 -11.87 C:2 14.87 -10.64 C:9 18.73 -9.22 O 18.73 -13.47 O 21.17 -10.64 C:4 12.75 -11.87 C:8 19.95 -9.93 C:1 16.28 -10.64 C:6 18.73 -12.05 C:11 21.17 -12.05 C:10 17.51 -9.93 C:5 17.51 -11.34 C:7 19.95 -11.34 20 1 -1 2 12 1 3 14 1 4 18 1 5 18 1 19 6 -1 7 14 2 8 15 2 9 10 1 9 14 1 16 10 -1 11 15 1 11 19 1 17 12 -1 13 18 1 21 13 -1 15 21 1 16 19 1 16 20 1 17 20 1 17 21 1 18 21 1 19 20 1', '21 23 H 17.10 -12.36 C 17.51 -14.17 C 12.04 -13.09 C 22.41 -11.34 C 21.17 -13.47 C 16.80 -8.71 O 12.04 -10.64 O 21.17 -9.22 C 14.16 -11.87 C 14.87 -10.64 C 18.73 -9.22 O 18.73 -13.47 O 21.17 -10.64 C 12.75 -11.87 C 19.95 -9.93 C 16.28 -10.64 C 18.73 -12.05 C 21.17 -12.05 C 17.51 -9.93 C 17.51 -11.34 C 19.95 -11.34 20 1 -1 2 12 1 3 14 1 4 18 1 5 18 1 19 6 -1 7 14 2 8 15 2 9 10 1 9 14 1 16 10 -1 11 15 1 11 19 1 17 12 -1 13 18 1 21 13 -1 15 21 1 16 19 1 16 20 1 17 20 1 17 21 1 18 21 1 19 20 1', '21 23 H 17.10 -12.36 C:58 17.51 -14.17 C:30 12.04 -13.09 C:19 22.41 -11.34 C:21 21.17 -13.47 C:19 16.80 -8.71 O 12.04 -10.64 O 21.17 -9.22 C:43 14.16 -11.87 C:23 14.87 -10.64 C:47 18.73 -9.22 O 18.73 -13.47 O 21.17 -10.64 C:208 12.75 -11.87 C:205 19.95 -9.93 C:26 16.28 -10.64 C:79 18.73 -12.05 C:63 21.17 -12.05 C:19 17.51 -9.93 C:30 17.51 -11.34 C:70 19.95 -11.34 20 1 -1 2 12 1 3 14 1 4 18 1 5 18 1 19 6 -1 7 14 2 8 15 2 9 10 1 9 14 1 16 10 -1 11 15 1 11 19 1 17 12 -1 13 18 1 21 13 -1 15 21 1 16 19 1 16 20 1 17 20 1 17 21 1 18 21 1 19 20 1', 'C16H24O4', 280.177, 'C', 'cpb08_1710_5', 4493, '', '', '1', 47, NULL, NULL),
(17866, 'dimethoxycurcumenone', '', 'Terpenoids', 'Sesquiterpenoids', 'Carabranes', '[H][C@:5]12[CH2:6][C:7](=[C:11]([CH3:13])[CH3:12])[C:8](=O)[CH2:9][C@@:10]1([CH3:14])[C@@H:1]2[CH2:2][CH2:3][C:4]([CH3:15])(O[CH3:4002])O[CH3:4001]', '[H][C@]12CC(=C(C)C)C(=O)C[C@@]1(C)[C@@H]2CCC(C)(OC)OC', '[H][C@:24]12[CH2:28][C:128](=[C:147]([CH3:23])[CH3:23])[C:202](=O)[CH2:49][C@@:20]1([CH3:19])[C@@H:25]2[CH2:24][CH2:37][C:101]([CH3:21])(O[CH3:48])O[CH3:48]', '21 22 H 17.60 -12.67 C:4002 14.97 -10.46 C:4001 11.53 -10.46 C:13 21.67 -13.80 C:12 22.91 -11.65 C:15 12.53 -13.42 C:14 17.30 -9.02 O 21.67 -9.53 C:2 15.37 -10.95 C:3 14.66 -12.18 C:9 19.24 -9.53 C:6 19.24 -12.36 O 13.61 -10.83 O 11.89 -11.81 C:11 21.67 -12.36 C:8 20.46 -10.24 C:7 20.46 -11.65 C:1 16.78 -10.95 C:4 13.24 -12.18 C:5 18.01 -11.65 C:10 18.01 -10.24 20 1 -1 2 13 1 3 14 1 4 15 1 5 15 1 6 19 1 21 7 -1 8 16 2 9 10 1 18 9 -1 10 19 1 11 16 1 11 21 1 12 17 1 12 20 1 13 19 1 14 19 1 15 17 2 16 17 1 18 20 1 18 21 1 20 21 1', '21 22 H 17.60 -12.67 C 14.97 -10.46 C 11.53 -10.46 C 21.67 -13.80 C 22.91 -11.65 C 12.53 -13.42 C 17.30 -9.02 O 21.67 -9.53 C 15.37 -10.95 C 14.66 -12.18 C 19.24 -9.53 C 19.24 -12.36 O 13.61 -10.83 O 11.89 -11.81 C 21.67 -12.36 C 20.46 -10.24 C 20.46 -11.65 C 16.78 -10.95 C 13.24 -12.18 C 18.01 -11.65 C 18.01 -10.24 20 1 -1 2 13 1 3 14 1 4 15 1 5 15 1 6 19 1 21 7 -1 8 16 2 9 10 1 18 9 -1 10 19 1 11 16 1 11 21 1 12 17 1 12 20 1 13 19 1 14 19 1 15 17 2 16 17 1 18 20 1 18 21 1 20 21 1', '21 22 H 17.60 -12.67 C:48 14.97 -10.46 C:48 11.53 -10.46 C:23 21.67 -13.80 C:23 22.91 -11.65 C:21 12.53 -13.42 C:19 17.30 -9.02 O 21.67 -9.53 C:24 15.37 -10.95 C:37 14.66 -12.18 C:49 19.24 -9.53 C:28 19.24 -12.36 O 13.61 -10.83 O 11.89 -11.81 C:147 21.67 -12.36 C:202 20.46 -10.24 C:128 20.46 -11.65 C:25 16.78 -10.95 C:101 13.24 -12.18 C:24 18.01 -11.65 C:20 18.01 -10.24 20 1 -1 2 13 1 3 14 1 4 15 1 5 15 1 6 19 1 21 7 -1 8 16 2 9 10 1 18 9 -1 10 19 1 11 16 1 11 21 1 12 17 1 12 20 1 13 19 1 14 19 1 15 17 2 16 17 1 18 20 1 18 21 1 20 21 1', 'C17H28O3', 280.188, 'C', 'cpb08_1710_6', 4493, '', '', '1', 47, 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
(17885, 'Populene H', '', 'Terpenoids', 'Sesquiterpenoids', 'Calamenenes', '[CH3:14][c:4]2[c:3](O)[c:2]1O[C@H:8](O)[CH2:9][C@@H:10]([CH3:15])[c:1]1[c:6]3[C:7](=O)[CH:11]([CH3:13])[CH2:12]O[c:5]23', 'Cc2c(O)c1O[C@H](O)C[C@@H](C)c1c3C(=O)C(C)COc23', '[CH3:99][c:111]2[c:150](O)[c:135]1O[C@H:96](O)[CH2:36][C@@H:27]([CH3:23])[c:127]1[c:111]3[C:196](=O)[CH:42]([CH3:12])[CH2:73]O[c:159]23', '20 22 C:14 14.21 -13.55 C:13 20.30 -15.66 C:15 20.27 -11.45 O 20.27 -12.88 O 14.26 -10.79 O 17.91 -7.24 C:12 17.85 -15.66 C:9 19.08 -9.34 O 16.64 -14.95 O 16.64 -9.38 C:7 19.08 -13.55 C:4 15.44 -12.85 C:3 15.44 -11.45 C:5 16.64 -13.55 C:2 16.64 -10.76 C:6 17.85 -12.85 C:1 17.85 -11.45 C:11 19.08 -14.95 C:10 19.08 -10.76 C:8 17.91 -8.63 1 12 1 2 18 1 19 3 -1 4 11 2 5 13 1 20 6 -2 7 9 1 7 18 1 8 19 1 8 20 1 9 14 1 10 15 1 10 20 1 11 16 1 11 18 1 12 13 1 12 14 2 13 15 2 14 16 1 15 17 1 16 17 2 17 19 1', '20 22 C 14.21 -13.55 C 20.30 -15.66 C 20.27 -11.45 O 20.27 -12.88 O 14.26 -10.79 O 17.91 -7.24 C 17.85 -15.66 C 19.08 -9.34 O 16.64 -14.95 O 16.64 -9.38 C 19.08 -13.55 C 15.44 -12.85 C 15.44 -11.45 C 16.64 -13.55 C 16.64 -10.76 C 17.85 -12.85 C 17.85 -11.45 C 19.08 -14.95 C 19.08 -10.76 C 17.91 -8.63 1 12 1 2 18 1 19 3 -1 4 11 2 5 13 1 20 6 -2 7 9 1 7 18 1 8 19 1 8 20 1 9 14 1 10 15 1 10 20 1 11 16 1 11 18 1 12 13 1 12 14 2 13 15 2 14 16 1 15 17 1 16 17 2 17 19 1', '20 22 C:9 14.21 -13.55 C:12 20.30 -15.66 C:23 20.27 -11.45 O 20.27 -12.88 O 14.26 -10.79 O 17.91 -7.24 C:73 17.85 -15.66 C:36 19.08 -9.34 O 16.64 -14.95 O 16.64 -9.38 C:196 19.08 -13.55 C:111 15.44 -12.85 C:150 15.44 -11.45 C:159 16.64 -13.55 C:135 16.64 -10.76 C:111 17.85 -12.85 C:127 17.85 -11.45 C:42 19.08 -14.95 C:27 19.08 -10.76 C:96 17.91 -8.63 1 12 1 2 18 1 19 3 -1 4 11 2 5 13 1 20 6 -2 7 9 1 7 18 1 8 19 1 8 20 1 9 14 1 10 15 1 10 20 1 11 16 1 11 18 1 12 13 1 12 14 2 13 15 2 14 16 1 15 17 1 16 17 2 17 19 1', 'C15H18O5', 278.158, 'C', 'np08_1173_8', 4496, '', '', '1', 47, NULL, NULL),
(17886, '', '(+)-(5R,7S,9R,10S)-2-Oxocadinan-3,6(11)-dien-12,7-olide', 'Terpenoids', 'Sesquiterpenoids', 'Cadinanes', '[H][C@:8]23[CH2:9][C@@H:10]([CH3:15])[C@:1]1([H])[CH2:2][C:3](=O)[C:4]([CH3:14])=[CH:5][C@:6]1([H])[C:7]2=[C:11]([CH3:12])[C:13](=O)O3', '[H][C@]23C[C@@H](C)[C@]1([H])CC(=O)C(C)=C[C@]1([H])C2=C(C)C(=O)O3', '[H][C@:78]23[CH2:41][C@@H:28]([CH3:19])[C@:45]1([H])[CH2:41][C:197](=O)[C:137]([CH3:16])=[CH:141][C@:39]1([H])[C:162]2=[C:121]([CH3:8])[C:174](=O)O3', '21 23 H 19.84 -12.52 H 17.26 -12.56 H 17.26 -8.97 C:14 13.43 -12.26 C:12 17.93 -14.71 C:15 18.53 -7.86 O 13.51 -9.39 O 21.03 -14.98 C:5 15.99 -12.26 C:2 15.99 -9.33 C:9 19.84 -10.06 O 20.86 -12.48 C:4 14.73 -11.51 C:11 18.86 -13.64 C:3 14.73 -10.06 C:13 20.30 -13.78 C:7 18.53 -12.26 C:10 18.53 -9.33 C:8 19.84 -11.51 C:6 17.26 -11.51 C:1 17.26 -10.06 19 1 -1 20 2 -2 21 3 -2 4 13 1 5 14 1 18 6 -2 7 15 2 8 16 2 9 13 2 9 20 1 10 15 1 10 21 1 11 18 1 11 19 1 12 16 1 12 19 1 13 15 1 14 16 1 14 17 2 17 19 1 17 20 1 18 21 1 20 21 1', '21 23 H 19.84 -12.52 H 17.26 -12.56 H 17.26 -8.97 C 13.43 -12.26 C 17.93 -14.71 C 18.53 -7.86 O 13.51 -9.39 O 21.03 -14.98 C 15.99 -12.26 C 15.99 -9.33 C 19.84 -10.06 O 20.86 -12.48 C 14.73 -11.51 C 18.86 -13.64 C 14.73 -10.06 C 20.30 -13.78 C 18.53 -12.26 C 18.53 -9.33 C 19.84 -11.51 C 17.26 -11.51 C 17.26 -10.06 19 1 -1 20 2 -2 21 3 -2 4 13 1 5 14 1 18 6 -2 7 15 2 8 16 2 9 13 2 9 20 1 10 15 1 10 21 1 11 18 1 11 19 1 12 16 1 12 19 1 13 15 1 14 16 1 14 17 2 17 19 1 17 20 1 18 21 1 20 21 1', '21 23 H 19.84 -12.52 H 17.26 -12.56 H 17.26 -8.97 C:16 13.43 -12.26 C:8 17.93 -14.71 C:19 18.53 -7.86 O 13.51 -9.39 O 21.03 -14.98 C:141 15.99 -12.26 C:41 15.99 -9.33 C:41 19.84 -10.06 O 20.86 -12.48 C:137 14.73 -11.51 C:121 18.86 -13.64 C:197 14.73 -10.06 C:174 20.30 -13.78 C:162 18.53 -12.26 C:28 18.53 -9.33 C:78 19.84 -11.51 C:39 17.26 -11.51 C:45 17.26 -10.06 19 1 -1 20 2 -2 21 3 -2 4 13 1 5 14 1 18 6 -2 7 15 2 8 16 2 9 13 2 9 20 1 10 15 1 10 21 1 11 18 1 11 19 1 12 16 1 12 19 1 13 15 1 14 16 1 14 17 2 17 19 1 17 20 1 18 21 1 20 21 1', 'C15H18O3', 246.183, 'C', 'np08_1485_1', 4497, '', '', '1', 47, NULL, NULL),
(17887, '', '(+)-7,7′-Bis[(5R,7R,9R,10S)-2-oxocadinan-3,6(11)-dien-12,7-olide]', 'Terpenoids', 'Sesquiterpenoids', 'Cadinanes', '[H][C@:6]15[CH:5]=[C:4]([CH3:14])[C:3](=O)[CH2:2][C@@:1]1([H])[C@H:10]([CH3:15])[CH2:9][C@@:8]6([C@@:108]34[CH2:109][C@@H:110]([CH3:115])[C@:101]2([H])[CH2:102][C:103](=O)[C:104]([CH3:114])=[CH:105][C@:106]2([H])[C:107]3=[C:111]([CH3:112])[C:113](=O)O4)O[C:13](=O)[C:11]([CH3:12])=[C:7]56', '[H][C@]15C=C(C)C(=O)C[C@@]1([H])[C@H](C)C[C@@]6([C@@]34C[C@@H](C)[C@]2([H])CC(=O)C(C)=C[C@]2([H])C3=C(C)C(=O)O4)OC(=O)C(C)=C56', '[H][C@:38]15[CH:140]=[C:137]([CH3:16])[C:198](=O)[CH2:40][C@@:45]1([H])[C@H:33]([CH3:19])[CH2:36][C@@:92]6([C@@:92]34[CH2:36][C@@H:33]([CH3:19])[C@:45]2([H])[CH2:40][C:198](=O)[C:137]([CH3:16])=[CH:140][C@:38]2([H])[C:161]3=[C:128]([CH3:9])[C:172](=O)O4)O[C:172](=O)[C:128]([CH3:9])=[C:161]56', '40 45 H 13.16 -12.47 H 21.26 -12.47 H 13.16 -9.08 H 21.26 -9.04 C:14 9.55 -12.19 C:114 24.96 -12.19 C:12 13.78 -14.49 C:112 20.69 -14.62 C:15 14.34 -8.04 C:115 20.03 -7.93 O 9.63 -9.47 O 24.96 -9.35 O 16.72 -14.74 O 17.62 -14.94 C:5 11.97 -12.19 C:105 22.48 -12.19 C:2 11.97 -9.42 C:102 22.48 -9.35 C:9 15.59 -10.10 C:109 18.80 -10.06 O 16.56 -12.40 O 17.75 -12.43 C:4 10.78 -11.48 C:104 23.71 -11.48 C:11 14.66 -13.48 C:111 19.74 -13.57 C:3 10.78 -10.10 C:103 23.71 -10.04 C:13 16.02 -13.62 C:113 18.33 -13.72 C:7 14.34 -12.19 C:107 20.03 -12.19 C:10 14.34 -9.42 C:110 20.03 -9.35 C:6 13.16 -11.48 C:106 21.26 -11.48 C:1 13.16 -10.10 C:101 21.26 -10.06 C:8 15.59 -11.48 C:108 18.80 -11.48 35 1 -2 36 2 -1 37 3 -2 38 4 -1 5 23 1 6 24 1 7 25 1 8 26 1 33 9 -2 34 10 -1 11 27 2 12 28 2 13 29 2 14 30 2 15 23 2 15 35 1 16 24 2 16 36 1 17 27 1 17 37 1 18 28 1 18 38 1 19 33 1 19 39 1 20 34 1 20 40 1 21 29 1 39 21 -1 22 30 1 40 22 -2 23 27 1 24 28 1 25 29 1 25 31 2 26 30 1 26 32 2 31 35 1 31 39 1 32 36 1 32 40 1 33 37 1 34 38 1 35 37 1 36 38 1 39 40 1', '40 45 H 13.16 -12.47 H 21.26 -12.47 H 13.16 -9.08 H 21.26 -9.04 C 9.55 -12.19 C 24.96 -12.19 C 13.78 -14.49 C 20.69 -14.62 C 14.34 -8.04 C 20.03 -7.93 O 9.63 -9.47 O 24.96 -9.35 O 16.72 -14.74 O 17.62 -14.94 C 11.97 -12.19 C 22.48 -12.19 C 11.97 -9.42 C 22.48 -9.35 C 15.59 -10.10 C 18.80 -10.06 O 16.56 -12.40 O 17.75 -12.43 C 10.78 -11.48 C 23.71 -11.48 C 14.66 -13.48 C 19.74 -13.57 C 10.78 -10.10 C 23.71 -10.04 C 16.02 -13.62 C 18.33 -13.72 C 14.34 -12.19 C 20.03 -12.19 C 14.34 -9.42 C 20.03 -9.35 C 13.16 -11.48 C 21.26 -11.48 C 13.16 -10.10 C 21.26 -10.06 C 15.59 -11.48 C 18.80 -11.48 35 1 -2 36 2 -1 37 3 -2 38 4 -1 5 23 1 6 24 1 7 25 1 8 26 1 33 9 -2 34 10 -1 11 27 2 12 28 2 13 29 2 14 30 2 15 23 2 15 35 1 16 24 2 16 36 1 17 27 1 17 37 1 18 28 1 18 38 1 19 33 1 19 39 1 20 34 1 20 40 1 21 29 1 39 21 -1 22 30 1 40 22 -2 23 27 1 24 28 1 25 29 1 25 31 2 26 30 1 26 32 2 31 35 1 31 39 1 32 36 1 32 40 1 33 37 1 34 38 1 35 37 1 36 38 1 39 40 1', '40 45 H 13.16 -12.47 H 21.26 -12.47 H 13.16 -9.08 H 21.26 -9.04 C:16 9.55 -12.19 C:16 24.96 -12.19 C:9 13.78 -14.49 C:9 20.69 -14.62 C:19 14.34 -8.04 C:19 20.03 -7.93 O 9.63 -9.47 O 24.96 -9.35 O 16.72 -14.74 O 17.62 -14.94 C:140 11.97 -12.19 C:140 22.48 -12.19 C:40 11.97 -9.42 C:40 22.48 -9.35 C:36 15.59 -10.10 C:36 18.80 -10.06 O 16.56 -12.40 O 17.75 -12.43 C:137 10.78 -11.48 C:137 23.71 -11.48 C:128 14.66 -13.48 C:128 19.74 -13.57 C:198 10.78 -10.10 C:198 23.71 -10.04 C:172 16.02 -13.62 C:172 18.33 -13.72 C:161 14.34 -12.19 C:161 20.03 -12.19 C:33 14.34 -9.42 C:33 20.03 -9.35 C:38 13.16 -11.48 C:38 21.26 -11.48 C:45 13.16 -10.10 C:45 21.26 -10.06 C:92 15.59 -11.48 C:92 18.80 -11.48 35 1 -2 36 2 -1 37 3 -2 38 4 -1 5 23 1 6 24 1 7 25 1 8 26 1 33 9 -2 34 10 -1 11 27 2 12 28 2 13 29 2 14 30 2 15 23 2 15 35 1 16 24 2 16 36 1 17 27 1 17 37 1 18 28 1 18 38 1 19 33 1 19 39 1 20 34 1 20 40 1 21 29 1 39 21 -1 22 30 1 40 22 -2 23 27 1 24 28 1 25 29 1 25 31 2 26 30 1 26 32 2 31 35 1 31 39 1 32 36 1 32 40 1 33 37 1 34 38 1 35 37 1 36 38 1 39 40 1', 'C30H34O6', 490.349, 'C', 'np08_1485_2', 4497, '', '', '1', 47, NULL, NULL),
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(17905, 'Axiplyns E', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@@:1]13[CH2:2][C@H:3]2[CH:5](O)[C@:6]1(O[C@@:4]2([CH3:14])O)[C@H:7]([CH:11]([CH3:13])[CH3:12])[CH2:8][CH2:9][C@:10]3([CH3:15])N=[C:10001]=S', '[H][C@@]13C[C@H]2C(O)[C@]1(O[C@@]2(C)O)[C@H](C(C)C)CC[C@]3(C)N=C=S', '[H][C@@:49]13[CH2:26][C@H:43]2[CH:72](O)[C@:87]1(O[C@@:104]2([CH3:25])O)[C@H:48]([CH:25]([CH3:24])[CH3:19])[CH2:19][CH2:39][C@:67]3([CH3:29])N=[C:132]=S', '22 24 H 17.89 -10.42 C:13 17.89 -15.74 C:12 20.38 -15.74 C:14 14.78 -14.05 C:15 19.81 -9.52 O 17.29 -10.35 O 14.08 -12.85 S 19.76 -7.07 C:10001 19.08 -8.30 C:8 20.38 -12.85 C:9 20.38 -11.44 C:2 16.68 -10.75 N 18.41 -9.52 O 16.68 -13.53 C:11 19.13 -15.02 C:5 16.84 -11.66 C:7 19.13 -13.57 C:3 15.47 -11.44 C:4 15.47 -12.85 C:10 19.13 -10.72 C:1 17.89 -11.44 C:6 17.89 -12.85 21 1 -2 2 15 1 3 15 1 19 4 -2 20 5 -2 6 16 1 19 7 -1 8 9 2 9 13 2 10 11 1 10 17 1 11 20 1 12 18 1 12 21 1 20 13 -1 14 19 1 14 22 1 17 15 -1 18 16 -1 22 16 -1 17 22 1 18 19 1 20 21 1 21 22 1', '22 24 H 17.89 -10.42 C 17.89 -15.74 C 20.38 -15.74 C 14.78 -14.05 C 19.81 -9.52 O 17.29 -10.35 O 14.08 -12.85 S 19.76 -7.07 C 19.08 -8.30 C 20.38 -12.85 C 20.38 -11.44 C 16.68 -10.75 N 18.41 -9.52 O 16.68 -13.53 C 19.13 -15.02 C 16.84 -11.66 C 19.13 -13.57 C 15.47 -11.44 C 15.47 -12.85 C 19.13 -10.72 C 17.89 -11.44 C 17.89 -12.85 21 1 -2 2 15 1 3 15 1 19 4 -2 20 5 -2 6 16 1 19 7 -1 8 9 2 9 13 2 10 11 1 10 17 1 11 20 1 12 18 1 12 21 1 20 13 -1 14 19 1 14 22 1 17 15 -1 18 16 -1 22 16 -1 17 22 1 18 19 1 20 21 1 21 22 1', '22 24 H 17.89 -10.42 C:24 17.89 -15.74 C:19 20.38 -15.74 C:25 14.78 -14.05 C:29 19.81 -9.52 O 17.29 -10.35 O 14.08 -12.85 S 19.76 -7.07 C:132 19.08 -8.30 C:19 20.38 -12.85 C:39 20.38 -11.44 C:26 16.68 -10.75 N 18.41 -9.52 O 16.68 -13.53 C:25 19.13 -15.02 C:72 16.84 -11.66 C:48 19.13 -13.57 C:43 15.47 -11.44 C:104 15.47 -12.85 C:67 19.13 -10.72 C:49 17.89 -11.44 C:87 17.89 -12.85 21 1 -2 2 15 1 3 15 1 19 4 -2 20 5 -2 6 16 1 19 7 -1 8 9 2 9 13 2 10 11 1 10 17 1 11 20 1 12 18 1 12 21 1 20 13 -1 14 19 1 14 22 1 17 15 -1 18 16 -1 22 16 -1 17 22 1 18 19 1 20 21 1 21 22 1', 'C16H25NO3S', 311.25, 'M', 'ttl08_2200_5', 4501, '', '', '1', 47, 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
(17906, '', '9-O-Methyl-10-hydroxycoccineone B', 'Flavonoids', 'Rotenoids', '', '[CH3:9001]O[c:9]4[cH:8][c:7001]3o[c:6001]2[c:12001]([c:1001]1[cH:1][cH:2][cH:3][cH:4][c:4001]1O[CH:6]2O)[c:12](=O)[c:11001]3[c:11](O)[c:10]4O', 'COc4cc3oc2c(c1ccccc1OC2O)c(=O)c3c(O)c4O', '[CH3:56]O[c:156]4[cH:97][c:158]3o[c:154]2[c:109]([c:117]1[cH:127][cH:122][cH:128][cH:116][c:148]1O[CH:94]2O)[c:179](=O)[c:101]3[c:156](O)[c:132]4O', '24 27 C:9001 11.77 -12.49 O 17.84 -8.99 O 12.98 -10.39 O 15.40 -8.99 O 20.28 -14.59 C:3 22.68 -8.99 C:2 21.46 -8.29 C:4 22.68 -10.39 C:1 20.25 -8.99 C:8 15.40 -13.19 O 12.98 -13.19 O 21.46 -12.49 O 17.84 -13.19 C:9 14.19 -12.49 C:4001 21.46 -11.09 C:10 14.19 -11.09 C:11 15.40 -10.39 C:1001 20.25 -10.39 C:12001 19.05 -11.09 C:6001 19.05 -12.49 C:12 17.84 -10.39 C:7001 16.61 -12.49 C:11001 16.61 -11.09 C:6 20.25 -13.19 1 11 1 2 21 2 3 16 1 4 17 1 5 24 1 6 7 1 6 8 2 7 9 2 8 15 1 9 18 1 10 14 2 10 22 1 11 14 1 12 15 1 12 24 1 13 20 1 13 22 1 14 16 1 15 18 2 16 17 2 17 23 1 18 19 1 19 20 2 19 21 1 20 24 1 21 23 1 22 23 2', '24 27 C 11.77 -12.49 O 17.84 -8.99 O 12.98 -10.39 O 15.40 -8.99 O 20.28 -14.59 C 22.68 -8.99 C 21.46 -8.29 C 22.68 -10.39 C 20.25 -8.99 C 15.40 -13.19 O 12.98 -13.19 O 21.46 -12.49 O 17.84 -13.19 C 14.19 -12.49 C 21.46 -11.09 C 14.19 -11.09 C 15.40 -10.39 C 20.25 -10.39 C 19.05 -11.09 C 19.05 -12.49 C 17.84 -10.39 C 16.61 -12.49 C 16.61 -11.09 C 20.25 -13.19 1 11 1 2 21 2 3 16 1 4 17 1 5 24 1 6 7 1 6 8 2 7 9 2 8 15 1 9 18 1 10 14 2 10 22 1 11 14 1 12 15 1 12 24 1 13 20 1 13 22 1 14 16 1 15 18 2 16 17 2 17 23 1 18 19 1 19 20 2 19 21 1 20 24 1 21 23 1 22 23 2', '24 27 C:56 11.77 -12.49 O 17.84 -8.99 O 12.98 -10.39 O 15.40 -8.99 O 20.28 -14.59 C:128 22.68 -8.99 C:122 21.46 -8.29 C:116 22.68 -10.39 C:127 20.25 -8.99 C:97 15.40 -13.19 O 12.98 -13.19 O 21.46 -12.49 O 17.84 -13.19 C:156 14.19 -12.49 C:148 21.46 -11.09 C:132 14.19 -11.09 C:156 15.40 -10.39 C:117 20.25 -10.39 C:109 19.05 -11.09 C:154 19.05 -12.49 C:179 17.84 -10.39 C:158 16.61 -12.49 C:101 16.61 -11.09 C:94 20.25 -13.19 1 11 1 2 21 2 3 16 1 4 17 1 5 24 1 6 7 1 6 8 2 7 9 2 8 15 1 9 18 1 10 14 2 10 22 1 11 14 1 12 15 1 12 24 1 13 20 1 13 22 1 14 16 1 15 18 2 16 17 2 17 23 1 18 19 1 19 20 2 19 21 1 20 24 1 21 23 1 22 23 2', 'C17H12O7', 328.178, 'M', 'np06_903_12', 4483, '', '', '1', 47, NULL, NULL),
(17907, '', 'N-[2-(4-Hydroxyphenyl)ethyl]-4-methyl-2-oxopentanamide', 'Alkaloids', 'Tyramines', '', '[CH3:105][CH:104]([CH3:106])[CH2:103][C:102](=O)[C:101](=O)N[CH2:8][CH2:7][c:1]1[cH:6][cH:5][c:4](O)[cH:3][cH:2]1', 'CC(C)CC(=O)C(=O)NCCc1ccc(O)cc1', '[CH3:23][CH:25]([CH3:23])[CH2:45][C:199](=O)[C:160](=O)N[CH2:41][CH2:35][c:130]1[cH:130][cH:116][c:155](O)[cH:116][cH:130]1', '18 18 C:105 22.71 -9.35 C:106 23.92 -11.46 O 20.29 -9.35 O 19.11 -12.85 O 10.61 -13.55 C:5 11.82 -11.44 C:3 13.06 -13.55 C:6 13.06 -10.75 C:2 14.28 -12.85 C:8 16.71 -11.44 C:7 15.50 -10.75 C:103 21.50 -11.44 N 17.91 -10.75 C:102 20.29 -10.75 C:101 19.11 -11.44 C:4 11.82 -12.85 C:1 14.28 -11.44 C:104 22.71 -10.75 1 18 1 2 18 1 3 14 2 4 15 2 5 16 1 6 8 1 6 16 2 7 9 2 7 16 1 8 17 2 9 17 1 10 11 1 10 13 1 11 17 1 12 14 1 12 18 1 13 15 1 14 15 1', '18 18 C 22.71 -9.35 C 23.92 -11.46 O 20.29 -9.35 O 19.11 -12.85 O 10.61 -13.55 C 11.82 -11.44 C 13.06 -13.55 C 13.06 -10.75 C 14.28 -12.85 C 16.71 -11.44 C 15.50 -10.75 C 21.50 -11.44 N 17.91 -10.75 C 20.29 -10.75 C 19.11 -11.44 C 11.82 -12.85 C 14.28 -11.44 C 22.71 -10.75 1 18 1 2 18 1 3 14 2 4 15 2 5 16 1 6 8 1 6 16 2 7 9 2 7 16 1 8 17 2 9 17 1 10 11 1 10 13 1 11 17 1 12 14 1 12 18 1 13 15 1 14 15 1', '18 18 C:23 22.71 -9.35 C:23 23.92 -11.46 O 20.29 -9.35 O 19.11 -12.85 O 10.61 -13.55 C:116 11.82 -11.44 C:116 13.06 -13.55 C:130 13.06 -10.75 C:130 14.28 -12.85 C:41 16.71 -11.44 C:35 15.50 -10.75 C:45 21.50 -11.44 N 17.91 -10.75 C:199 20.29 -10.75 C:160 19.11 -11.44 C:155 11.82 -12.85 C:130 14.28 -11.44 C:25 22.71 -10.75 1 18 1 2 18 1 3 14 2 4 15 2 5 16 1 6 8 1 6 16 2 7 9 2 7 16 1 8 17 2 9 17 1 10 11 1 10 13 1 11 17 1 12 14 1 12 18 1 13 15 1 14 15 1', 'C14H19NO3', 249.155, '', 'np10_313_4c', 4502, '', '', '1', 55, NULL, NULL),
(17908, '', 'N-[2-(4-Hydroxyphenyl)ethyl]-3-methyl-2-oxopentanamide', 'Alkaloids', 'Tyramines', '', '[CH3:105][CH2:104][CH:103]([CH3:103001])[C:102](=O)[C:101](=O)N[CH2:8][CH2:7][c:1]1[cH:6][cH:5][c:4](O)[cH:3][cH:2]1', 'CCC(C)C(=O)C(=O)NCCc1ccc(O)cc1', '[CH3:10][CH2:24][CH:40]([CH3:14])[C:201](=O)[C:159](=O)N[CH2:39][CH2:34][c:129]1[cH:129][cH:115][c:154](O)[cH:115][cH:129]1', '18 18 C:105 23.91 -11.39 C:103001 21.50 -12.81 O 19.11 -12.81 O 20.29 -9.30 O 10.60 -13.51 C:5 11.82 -11.39 C:3 13.06 -13.51 C:6 13.06 -10.70 C:2 14.28 -12.81 C:104 22.71 -10.70 C:8 16.71 -11.39 C:7 15.50 -10.70 N 17.91 -10.70 C:101 19.11 -11.39 C:102 20.29 -10.70 C:4 11.82 -12.81 C:1 14.28 -11.39 C:103 21.50 -11.39 1 10 1 2 18 1 3 14 2 4 15 2 5 16 1 6 8 1 6 16 2 7 9 2 7 16 1 8 17 2 9 17 1 10 18 1 11 12 1 11 13 1 12 17 1 13 14 1 14 15 1 15 18 1', '18 18 C 23.91 -11.39 C 21.50 -12.81 O 19.11 -12.81 O 20.29 -9.30 O 10.60 -13.51 C 11.82 -11.39 C 13.06 -13.51 C 13.06 -10.70 C 14.28 -12.81 C 22.71 -10.70 C 16.71 -11.39 C 15.50 -10.70 N 17.91 -10.70 C 19.11 -11.39 C 20.29 -10.70 C 11.82 -12.81 C 14.28 -11.39 C 21.50 -11.39 1 10 1 2 18 1 3 14 2 4 15 2 5 16 1 6 8 1 6 16 2 7 9 2 7 16 1 8 17 2 9 17 1 10 18 1 11 12 1 11 13 1 12 17 1 13 14 1 14 15 1 15 18 1', '18 18 C:10 23.91 -11.39 C:14 21.50 -12.81 O 19.11 -12.81 O 20.29 -9.30 O 10.60 -13.51 C:115 11.82 -11.39 C:115 13.06 -13.51 C:129 13.06 -10.70 C:129 14.28 -12.81 C:24 22.71 -10.70 C:39 16.71 -11.39 C:34 15.50 -10.70 N 17.91 -10.70 C:159 19.11 -11.39 C:201 20.29 -10.70 C:154 11.82 -12.81 C:129 14.28 -11.39 C:40 21.50 -11.39 1 10 1 2 18 1 3 14 2 4 15 2 5 16 1 6 8 1 6 16 2 7 9 2 7 16 1 8 17 2 9 17 1 10 18 1 11 12 1 11 13 1 12 17 1 13 14 1 14 15 1 15 18 1', 'C14H19NO3', 249.155, '', 'np10_313_4b', 4502, '', '', '1', 55, NULL, NULL),
(17909, '', 'N-[2-(4-Hydroxyphenyl)ethyl]-2-oxohexanamide', 'Alkaloids', 'Tyramines', '', '[CH3:106][CH2:105][CH2:104][CH2:103][C:102](=O)[C:101](=O)N[CH2:8][CH2:7][c:1]1[cH:2][cH:3][c:4](O)[cH:5][cH:6]1', 'CCCCC(=O)C(=O)NCCc1ccc(O)cc1', '[CH3:13][CH2:21][CH2:24][CH2:40][C:198](=O)[C:159](=O)N[CH2:35][CH2:33][c:129]1[cH:129][cH:115][c:154](O)[cH:115][cH:129]1', '18 18 C:106 24.52 -10.70 O 19.68 -9.30 O 18.50 -12.80 O 9.99 -13.51 C:3 12.44 -13.51 C:5 11.20 -11.39 C:2 13.66 -12.80 C:6 12.44 -10.70 C:105 23.31 -11.39 C:104 22.10 -10.70 C:8 16.09 -11.39 C:103 20.89 -11.39 C:7 14.88 -10.70 N 17.29 -10.70 C:102 19.68 -10.70 C:101 18.50 -11.39 C:4 11.20 -12.80 C:1 13.66 -11.39 1 9 1 2 15 2 3 16 2 4 17 1 5 7 2 5 17 1 6 8 1 6 17 2 7 18 1 8 18 2 9 10 1 10 12 1 11 13 1 11 14 1 12 15 1 13 18 1 14 16 1 15 16 1', '18 18 C 24.52 -10.70 O 19.68 -9.30 O 18.50 -12.80 O 9.99 -13.51 C 12.44 -13.51 C 11.20 -11.39 C 13.66 -12.80 C 12.44 -10.70 C 23.31 -11.39 C 22.10 -10.70 C 16.09 -11.39 C 20.89 -11.39 C 14.88 -10.70 N 17.29 -10.70 C 19.68 -10.70 C 18.50 -11.39 C 11.20 -12.80 C 13.66 -11.39 1 9 1 2 15 2 3 16 2 4 17 1 5 7 2 5 17 1 6 8 1 6 17 2 7 18 1 8 18 2 9 10 1 10 12 1 11 13 1 11 14 1 12 15 1 13 18 1 14 16 1 15 16 1', '18 18 C:13 24.52 -10.70 O 19.68 -9.30 O 18.50 -12.80 O 9.99 -13.51 C:115 12.44 -13.51 C:115 11.20 -11.39 C:129 13.66 -12.80 C:129 12.44 -10.70 C:21 23.31 -11.39 C:24 22.10 -10.70 C:35 16.09 -11.39 C:40 20.89 -11.39 C:33 14.88 -10.70 N 17.29 -10.70 C:198 19.68 -10.70 C:159 18.50 -11.39 C:154 11.20 -12.80 C:129 13.66 -11.39 1 9 1 2 15 2 3 16 2 4 17 1 5 7 2 5 17 1 6 8 1 6 17 2 7 18 1 8 18 2 9 10 1 10 12 1 11 13 1 11 14 1 12 15 1 13 18 1 14 16 1 15 16 1', 'C14H19NO3', 249.155, 'C', 'np10_313_4a', 4502, '', '', '1', 55, NULL, NULL),
(17910, '', 'N-[2-(4-Hydroxyphenyl)ethyl]-2-hydroxy-3-methylpentanamide', 'Alkaloids', 'Tyramines', '', '[CH3:105][CH2:104][CH:103]([CH3:103001])[CH:102](O)[C:101](=O)N[CH2:8][CH2:7][c:1]1[cH:6][cH:5][c:4](O)[cH:3][cH:2]1', 'CCC(C)C(O)C(=O)NCCc1ccc(O)cc1', '[CH3:12][CH2:24][CH:39]([CH3:16])[CH:76](O)[C:174](=O)N[CH2:9999][CH2:35][c:130]1[cH:130][cH:116][c:156](O)[cH:116][cH:130]1', '18 18 C:105 23.91 -11.42 C:103001 21.51 -12.84 O 19.12 -12.84 O 10.63 -13.54 O 20.30 -9.33 C:5 11.85 -11.42 C:3 13.09 -13.54 C:6 13.09 -10.73 C:2 14.30 -12.84 C:104 22.72 -10.73 C:8 16.73 -11.42 C:7 15.52 -10.73 N 17.92 -10.73 C:101 19.12 -11.42 C:4 11.85 -12.84 C:1 14.30 -11.42 C:103 21.51 -11.42 C:102 20.30 -10.73 1 10 1 2 17 1 3 14 2 4 15 1 5 18 1 6 8 1 6 15 2 7 9 2 7 15 1 8 16 2 9 16 1 10 17 1 11 12 1 11 13 1 12 16 1 13 14 1 14 18 1 17 18 1', '18 18 C 23.91 -11.42 C 21.51 -12.84 O 19.12 -12.84 O 10.63 -13.54 O 20.30 -9.33 C 11.85 -11.42 C 13.09 -13.54 C 13.09 -10.73 C 14.30 -12.84 C 22.72 -10.73 C 16.73 -11.42 C 15.52 -10.73 N 17.92 -10.73 C 19.12 -11.42 C 11.85 -12.84 C 14.30 -11.42 C 21.51 -11.42 C 20.30 -10.73 1 10 1 2 17 1 3 14 2 4 15 1 5 18 1 6 8 1 6 15 2 7 9 2 7 15 1 8 16 2 9 16 1 10 17 1 11 12 1 11 13 1 12 16 1 13 14 1 14 18 1 17 18 1', '18 18 C:12 23.91 -11.42 C:16 21.51 -12.84 O 19.12 -12.84 O 10.63 -13.54 O 20.30 -9.33 C:116 11.85 -11.42 C:116 13.09 -13.54 C:130 13.09 -10.73 C:130 14.30 -12.84 C:24 22.72 -10.73 C 16.73 -11.42 C:35 15.52 -10.73 N 17.92 -10.73 C:174 19.12 -11.42 C:156 11.85 -12.84 C:130 14.30 -11.42 C:39 21.51 -11.42 C:76 20.30 -10.73 1 10 1 2 17 1 3 14 2 4 15 1 5 18 1 6 8 1 6 15 2 7 9 2 7 15 1 8 16 2 9 16 1 10 17 1 11 12 1 11 13 1 12 16 1 13 14 1 14 18 1 17 18 1', 'C14H21NO3', 251.155, 'D', 'np10_313_5b', 4502, '', '', '1', 55, NULL, NULL),
(17911, '', 'N-[2-(4-Hydroxyphenyl)ethyl]-2-hydroxy-4-methylpentanamide', 'Alkaloids', 'Tyramines', '', '[CH3:105][CH:104]([CH3:106])[CH2:103][CH:102](O)[C:101](=O)N[CH2:8][CH2:7][c:1]1[cH:6][cH:5][c:4](O)[cH:3][cH:2]1', 'CC(C)CC(O)C(=O)NCCc1ccc(O)cc1', '[CH3:24][CH:25]([CH3:22])[CH2:44][CH:70](O)[C:175](=O)N[CH2:9999][CH2:35][c:130]1[cH:130][cH:116][c:156](O)[cH:116][cH:130]1', '18 18 C:105 22.71 -9.35 C:106 23.92 -11.46 O 19.11 -12.85 O 10.61 -13.55 O 20.29 -9.35 C:5 11.82 -11.44 C:3 13.06 -13.55 C:6 13.06 -10.75 C:2 14.28 -12.85 C:8 16.71 -11.44 C:7 15.50 -10.75 C:103 21.50 -11.44 N 17.91 -10.75 C:101 19.11 -11.44 C:4 11.82 -12.85 C:1 14.28 -11.44 C:104 22.71 -10.75 C:102 20.29 -10.75 1 17 1 2 17 1 3 14 2 4 15 1 5 18 1 6 8 1 6 15 2 7 9 2 7 15 1 8 16 2 9 16 1 10 11 1 10 13 1 11 16 1 12 17 1 12 18 1 13 14 1 14 18 1', '18 18 C 22.71 -9.35 C 23.92 -11.46 O 19.11 -12.85 O 10.61 -13.55 O 20.29 -9.35 C 11.82 -11.44 C 13.06 -13.55 C 13.06 -10.75 C 14.28 -12.85 C 16.71 -11.44 C 15.50 -10.75 C 21.50 -11.44 N 17.91 -10.75 C 19.11 -11.44 C 11.82 -12.85 C 14.28 -11.44 C 22.71 -10.75 C 20.29 -10.75 1 17 1 2 17 1 3 14 2 4 15 1 5 18 1 6 8 1 6 15 2 7 9 2 7 15 1 8 16 2 9 16 1 10 11 1 10 13 1 11 16 1 12 17 1 12 18 1 13 14 1 14 18 1', '18 18 C:24 22.71 -9.35 C:22 23.92 -11.46 O 19.11 -12.85 O 10.61 -13.55 O 20.29 -9.35 C:116 11.82 -11.44 C:116 13.06 -13.55 C:130 13.06 -10.75 C:130 14.28 -12.85 C 16.71 -11.44 C:35 15.50 -10.75 C:44 21.50 -11.44 N 17.91 -10.75 C:175 19.11 -11.44 C:156 11.82 -12.85 C:130 14.28 -11.44 C:25 22.71 -10.75 C:70 20.29 -10.75 1 17 1 2 17 1 3 14 2 4 15 1 5 18 1 6 8 1 6 15 2 7 9 2 7 15 1 8 16 2 9 16 1 10 11 1 10 13 1 11 16 1 12 17 1 12 18 1 13 14 1 14 18 1', 'C14H21NO3', 251.155, 'D', 'np10_313_5c', 4502, '', '', '1', 55, NULL, NULL),
(17912, '', 'N-(4-Hydroxyphenethyl)-3-methyldodecanamide', 'Alkaloids', 'Tyramines', '', '[CH3:112][CH2:111][CH2:110][CH2:109][CH2:108][CH2:107][CH2:106][CH2:105][CH2:104][CH:103]([CH3:113])[CH2:102][C:101](=O)N[CH2:8][CH2:7][c:1]1[cH:2][cH:3][c:4](O)[cH:5][cH:6]1', 'CCCCCCCCCC(C)CC(=O)NCCc1ccc(O)cc1', '[CH3:14][CH2:23][CH2:32][CH2:27][CH2:29][CH2:30][CH2:30][CH2:30][CH2:37][CH:31]([CH3:20])[CH2:45][C:173](=O)N[CH2:41][CH2:35][c:130]1[cH:130][cH:116][c:155](O)[cH:116][cH:130]1', '24 24 C:112 28.16 -10.07 C:113 17.25 -12.14 O 14.83 -12.14 O 6.33 -12.85 C:3 8.77 -12.85 C:5 7.54 -10.73 C:2 9.98 -12.14 C:6 8.77 -10.04 C:111 26.94 -10.76 C:110 25.74 -10.07 C:109 24.53 -10.76 C:108 23.32 -10.07 C:107 22.09 -10.76 C:106 20.89 -10.04 C:105 19.67 -10.73 C:8 12.42 -10.73 C:7 11.21 -10.04 C:104 18.46 -10.04 C:102 16.04 -10.04 N 13.62 -10.04 C:101 14.83 -10.73 C:4 7.54 -12.14 C:1 9.98 -10.73 C:103 17.25 -10.73 1 9 1 2 24 1 3 21 2 4 22 1 5 7 2 5 22 1 6 8 1 6 22 2 7 23 1 8 23 2 9 10 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 18 1 16 17 1 16 20 1 17 23 1 18 24 1 19 21 1 19 24 1 20 21 1', '24 24 C 28.16 -10.07 C 17.25 -12.14 O 14.83 -12.14 O 6.33 -12.85 C 8.77 -12.85 C 7.54 -10.73 C 9.98 -12.14 C 8.77 -10.04 C 26.94 -10.76 C 25.74 -10.07 C 24.53 -10.76 C 23.32 -10.07 C 22.09 -10.76 C 20.89 -10.04 C 19.67 -10.73 C 12.42 -10.73 C 11.21 -10.04 C 18.46 -10.04 C 16.04 -10.04 N 13.62 -10.04 C 14.83 -10.73 C 7.54 -12.14 C 9.98 -10.73 C 17.25 -10.73 1 9 1 2 24 1 3 21 2 4 22 1 5 7 2 5 22 1 6 8 1 6 22 2 7 23 1 8 23 2 9 10 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 18 1 16 17 1 16 20 1 17 23 1 18 24 1 19 21 1 19 24 1 20 21 1', '24 24 C:14 28.16 -10.07 C:20 17.25 -12.14 O 14.83 -12.14 O 6.33 -12.85 C:116 8.77 -12.85 C:116 7.54 -10.73 C:130 9.98 -12.14 C:130 8.77 -10.04 C:23 26.94 -10.76 C:32 25.74 -10.07 C:27 24.53 -10.76 C:29 23.32 -10.07 C:30 22.09 -10.76 C:30 20.89 -10.04 C:30 19.67 -10.73 C:41 12.42 -10.73 C:35 11.21 -10.04 C:37 18.46 -10.04 C:45 16.04 -10.04 N 13.62 -10.04 C:173 14.83 -10.73 C:155 7.54 -12.14 C:130 9.98 -10.73 C:31 17.25 -10.73 1 9 1 2 24 1 3 21 2 4 22 1 5 7 2 5 22 1 6 8 1 6 22 2 7 23 1 8 23 2 9 10 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 18 1 16 17 1 16 20 1 17 23 1 18 24 1 19 21 1 19 24 1 20 21 1', 'C21H35NO2', 333.23, 'C', 'np06_1379_2', 4503, '400', '1', '1', 55, 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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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
(17941, '', '3-oxo-11β,16β-dihydroxy-urs-12-ene', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([CH3:26])[C@:14]2([CH3:27])[CH2:15][C@H:16](O)[C@@:17]1([CH3:28])[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]1([H])[C:13]2=[CH:12][C@H:11](O)[C@:9]3([H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@@]3(C)[C@]2(C)C[C@H](O)[C@@]1(C)CC[C@@H](C)[C@H](C)[C@@]1([H])C2=C[C@H](O)[C@]3([H])[C@@]4(C)CCC(=O)[C@@]5(C)C', '[H][C@@:55]45[CH2:20][CH2:33][C@@:43]3([CH3:16])[C@:44]2([CH3:23])[CH2:36][C@H:67](O)[C@@:39]1([CH3:22])[CH2:35][CH2:30][C@@H:39]([CH3:21])[C@H:39]([CH3:18])[C@@:60]1([H])[C:144]2=[CH:125][C@H:82](O)[C@:47]3([H])[C@@:37]4([CH3:18])[CH2:40][CH2:34][C:218](=O)[C@@:48]5([CH3:21])[CH3:26]', '36 40 H 15.40 -15.48 H 20.30 -11.32 H 16.61 -13.26 C:30 21.54 -6.56 C:29 19.06 -7.95 C:24 13.23 -16.26 C:23 14.99 -16.26 C:27 19.06 -13.64 C:28 21.54 -9.39 C:25 15.40 -11.53 C:26 17.86 -11.53 O 11.70 -14.99 O 15.40 -10.13 O 22.75 -12.93 C:12 17.86 -10.10 C:2 12.94 -12.96 C:21 22.79 -8.68 C:22 22.79 -10.10 C:6 16.61 -15.08 C:1 14.16 -12.24 C:7 17.86 -14.34 C:15 20.30 -12.96 C:3 12.94 -14.34 C:13 19.06 -10.81 C:20 21.54 -7.95 C:19 20.30 -8.68 C:11 16.61 -10.81 C:16 21.54 -12.24 C:4 14.16 -15.08 C:5 15.40 -14.34 C:18 20.30 -10.10 C:14 19.06 -12.24 C:17 21.54 -10.81 C:9 16.61 -12.24 C:10 15.40 -12.96 C:8 17.86 -12.96 30 1 -2 31 2 -1 34 3 -2 25 4 -2 26 5 -1 29 6 -1 29 7 -2 32 8 -2 33 9 -1 35 10 -1 36 11 -1 12 23 2 27 13 -1 28 14 -1 15 24 2 15 27 1 16 20 1 16 23 1 17 18 1 17 25 1 18 33 1 19 21 1 19 30 1 20 35 1 21 36 1 22 28 1 22 32 1 23 29 1 24 31 1 24 32 1 25 26 1 26 31 1 27 34 1 28 33 1 29 30 1 30 35 1 31 33 1 32 36 1 34 35 1 34 36 1', '36 40 H 15.40 -15.48 H 20.30 -11.32 H 16.61 -13.26 C 21.54 -6.56 C 19.06 -7.95 C 13.23 -16.26 C 14.99 -16.26 C 19.06 -13.64 C 21.54 -9.39 C 15.40 -11.53 C 17.86 -11.53 O 11.70 -14.99 O 15.40 -10.13 O 22.75 -12.93 C 17.86 -10.10 C 12.94 -12.96 C 22.79 -8.68 C 22.79 -10.10 C 16.61 -15.08 C 14.16 -12.24 C 17.86 -14.34 C 20.30 -12.96 C 12.94 -14.34 C 19.06 -10.81 C 21.54 -7.95 C 20.30 -8.68 C 16.61 -10.81 C 21.54 -12.24 C 14.16 -15.08 C 15.40 -14.34 C 20.30 -10.10 C 19.06 -12.24 C 21.54 -10.81 C 16.61 -12.24 C 15.40 -12.96 C 17.86 -12.96 30 1 -2 31 2 -1 34 3 -2 25 4 -2 26 5 -1 29 6 -1 29 7 -2 32 8 -2 33 9 -1 35 10 -1 36 11 -1 12 23 2 27 13 -1 28 14 -1 15 24 2 15 27 1 16 20 1 16 23 1 17 18 1 17 25 1 18 33 1 19 21 1 19 30 1 20 35 1 21 36 1 22 28 1 22 32 1 23 29 1 24 31 1 24 32 1 25 26 1 26 31 1 27 34 1 28 33 1 29 30 1 30 35 1 31 33 1 32 36 1 34 35 1 34 36 1', '36 40 H 15.40 -15.48 H 20.30 -11.32 H 16.61 -13.26 C:21 21.54 -6.56 C:18 19.06 -7.95 C:21 13.23 -16.26 C:26 14.99 -16.26 C:23 19.06 -13.64 C:22 21.54 -9.39 C:18 15.40 -11.53 C:16 17.86 -11.53 O 11.70 -14.99 O 15.40 -10.13 O 22.75 -12.93 C:125 17.86 -10.10 C:34 12.94 -12.96 C:30 22.79 -8.68 C:35 22.79 -10.10 C:20 16.61 -15.08 C:40 14.16 -12.24 C:33 17.86 -14.34 C:36 20.30 -12.96 C:218 12.94 -14.34 C:144 19.06 -10.81 C:39 21.54 -7.95 C:39 20.30 -8.68 C:82 16.61 -10.81 C:67 21.54 -12.24 C:48 14.16 -15.08 C:55 15.40 -14.34 C:60 20.30 -10.10 C:44 19.06 -12.24 C:39 21.54 -10.81 C:47 16.61 -12.24 C:37 15.40 -12.96 C:43 17.86 -12.96 30 1 -2 31 2 -1 34 3 -2 25 4 -2 26 5 -1 29 6 -1 29 7 -2 32 8 -2 33 9 -1 35 10 -1 36 11 -1 12 23 2 27 13 -1 28 14 -1 15 24 2 15 27 1 16 20 1 16 23 1 17 18 1 17 25 1 18 33 1 19 21 1 19 30 1 20 35 1 21 36 1 22 28 1 22 32 1 23 29 1 24 31 1 24 32 1 25 26 1 26 31 1 27 34 1 28 33 1 29 30 1 30 35 1 31 33 1 32 36 1 34 35 1 34 36 1', 'C30H48O3', 456.343, 'C', 'jb05_578_1', 4514, '', '', '1', 55, NULL, NULL),
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(17953, '', '2,2-dimethyl-3ξ-hydroxy-dihydropyran)grebustol-B and iso-2,2-dimethyl-3ξ-hydroxy-dihydropyranogrebustol-B', 'Aromatics', 'Resorcinols', '', '[CH3:305][C:303]3([CH3:304])[CH2:302][CH2:301][c:204]2[c:203](O)[cH:202][c:201]([CH2:114][CH2:113][CH2:112][CH2:111][CH2:110][CH:109]=[CH:108][CH2:107][CH2:106][CH2:105][CH2:104][CH2:103][CH2:102][CH2:101][c:1]1[cH:6][c:5](O)[cH:4][c:3](O)[cH:2]1)[cH:206][c:205]2O3', 'CC3(C)CCc2c(O)cc(CCCCCC=CCCCCCCCc1cc(O)cc(O)c1)cc2O3', '[CH3:27][C:75]3([CH3:27])[CH2:34][CH2:18][c:110]2[c:157](O)[cH:107][c:143]([CH2:28][CH2:31][CH2:31][CH2:32][CH2:37][CH:131]=[CH:131][CH2:37][CH2:33][CH2:31][CH2:31][CH2:31][CH2:31][CH2:28][c:147]1[cH:108][c:159](O)[cH:101][c:159](O)[cH:108]1)[cH:108][c:157]2O3', '35 37 C:305 12.39 -9.36 C:304 12.39 -10.76 O 9.96 -12.12 O 12.36 -16.32 O 17.24 -6.51 C:108 23.28 -12.83 C:109 24.51 -12.12 C:4 11.16 -14.22 C:6 12.36 -12.12 C:2 13.58 -14.22 C:202 18.46 -8.65 C:206 17.24 -10.72 C:107 22.06 -12.12 C:110 24.51 -10.72 C:106 20.86 -12.83 C:111 23.28 -10.05 C:105 19.66 -12.12 C:104 18.46 -12.83 C:112 22.06 -10.72 C:103 17.24 -12.12 C:113 20.86 -10.05 C:102 16.01 -12.83 C:101 14.80 -12.12 C:114 19.66 -10.72 C:301 14.77 -7.93 C:302 13.58 -8.65 O 14.80 -10.76 C:5 11.16 -12.83 C:3 12.36 -14.90 C:203 17.24 -7.93 C:1 13.58 -12.83 C:201 18.46 -10.05 C:205 16.01 -10.05 C:204 16.01 -8.65 C:303 13.58 -10.05 1 35 1 2 35 1 3 28 1 4 29 1 5 30 1 6 7 2 6 13 1 7 14 1 8 28 1 8 29 2 9 28 2 9 31 1 10 29 1 10 31 2 11 30 1 11 32 2 12 32 1 12 33 2 13 15 1 14 16 1 15 17 1 16 19 1 17 18 1 18 20 1 19 21 1 20 22 1 21 24 1 22 23 1 23 31 1 24 32 1 25 26 1 25 34 1 26 35 1 27 33 1 27 35 1 30 34 2 33 34 1', '35 37 C 12.39 -9.36 C 12.39 -10.76 O 9.96 -12.12 O 12.36 -16.32 O 17.24 -6.51 C 23.28 -12.83 C 24.51 -12.12 C 11.16 -14.22 C 12.36 -12.12 C 13.58 -14.22 C 18.46 -8.65 C 17.24 -10.72 C 22.06 -12.12 C 24.51 -10.72 C 20.86 -12.83 C 23.28 -10.05 C 19.66 -12.12 C 18.46 -12.83 C 22.06 -10.72 C 17.24 -12.12 C 20.86 -10.05 C 16.01 -12.83 C 14.80 -12.12 C 19.66 -10.72 C 14.77 -7.93 C 13.58 -8.65 O 14.80 -10.76 C 11.16 -12.83 C 12.36 -14.90 C 17.24 -7.93 C 13.58 -12.83 C 18.46 -10.05 C 16.01 -10.05 C 16.01 -8.65 C 13.58 -10.05 1 35 1 2 35 1 3 28 1 4 29 1 5 30 1 6 7 2 6 13 1 7 14 1 8 28 1 8 29 2 9 28 2 9 31 1 10 29 1 10 31 2 11 30 1 11 32 2 12 32 1 12 33 2 13 15 1 14 16 1 15 17 1 16 19 1 17 18 1 18 20 1 19 21 1 20 22 1 21 24 1 22 23 1 23 31 1 24 32 1 25 26 1 25 34 1 26 35 1 27 33 1 27 35 1 30 34 2 33 34 1', '35 37 C:27 12.39 -9.36 C:27 12.39 -10.76 O 9.96 -12.12 O 12.36 -16.32 O 17.24 -6.51 C:131 23.28 -12.83 C:131 24.51 -12.12 C:101 11.16 -14.22 C:108 12.36 -12.12 C:108 13.58 -14.22 C:107 18.46 -8.65 C:108 17.24 -10.72 C:37 22.06 -12.12 C:37 24.51 -10.72 C:33 20.86 -12.83 C:32 23.28 -10.05 C:31 19.66 -12.12 C:31 18.46 -12.83 C:31 22.06 -10.72 C:31 17.24 -12.12 C:31 20.86 -10.05 C:31 16.01 -12.83 C:28 14.80 -12.12 C:28 19.66 -10.72 C:18 14.77 -7.93 C:34 13.58 -8.65 O 14.80 -10.76 C:159 11.16 -12.83 C:159 12.36 -14.90 C:157 17.24 -7.93 C:147 13.58 -12.83 C:143 18.46 -10.05 C:157 16.01 -10.05 C:110 16.01 -8.65 C:75 13.58 -10.05 1 35 1 2 35 1 3 28 1 4 29 1 5 30 1 6 7 2 6 13 1 7 14 1 8 28 1 8 29 2 9 28 2 9 31 1 10 29 1 10 31 2 11 30 1 11 32 2 12 32 1 12 33 2 13 15 1 14 16 1 15 17 1 16 19 1 17 18 1 18 20 1 19 21 1 20 22 1 21 24 1 22 23 1 23 31 1 24 32 1 25 26 1 25 34 1 26 35 1 27 33 1 27 35 1 30 34 2 33 34 1', 'C31H44O4', 480.329, 'M', 'npc09_951_7', 4518, 'Compound 11 in the publication', '', '1', 55, NULL, NULL),
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(17955, '', '4-(3-hydroxy-3-methylbutyl)grebustol-B + 4''-(3-hydroxy-3-methylbutyl)grebustol-B', 'Aromatics', 'Resorcinols', '', '[CH3:305][C:303]([CH3:304])(O)[CH2:302][CH2:301][c:204]2[c:205](O)[cH:206][c:201]([CH2:114][CH2:113][CH2:112][CH2:111][CH2:110][CH:109]=[CH:108][CH2:107][CH2:106][CH2:105][CH2:104][CH2:103][CH2:102][CH2:101][c:1]1[cH:6][c:5](O)[cH:4][c:3](O)[cH:2]1)[cH:202][c:203]2O', 'CC(C)(O)CCc2c(O)cc(CCCCCC=CCCCCCCCc1cc(O)cc(O)c1)cc2O', '[CH3:29][C:72]([CH3:29])(O)[CH2:44][CH2:19][c:113]2[c:157](O)[cH:108][c:143]([CH2:28][CH2:30][CH2:31][CH2:32][CH2:37][CH:131]=[CH:131][CH2:37][CH2:33][CH2:30][CH2:31][CH2:31][CH2:31][CH2:28][c:147]1[cH:108][c:159](O)[cH:101][c:159](O)[cH:108]1)[cH:108][c:157]2O', '36 37 C:305 12.38 -6.54 C:304 11.17 -8.63 O 9.97 -12.15 O 12.38 -16.35 O 17.24 -6.54 O 14.83 -10.74 O 11.17 -7.22 C:108 23.28 -12.85 C:109 24.50 -12.15 C:4 11.17 -14.25 C:6 12.38 -12.15 C:2 13.60 -14.25 C:206 18.46 -8.63 C:202 17.24 -10.74 C:107 22.06 -12.15 C:110 24.50 -10.74 C:106 20.86 -12.85 C:111 23.28 -10.04 C:105 19.66 -12.15 C:104 18.46 -12.85 C:112 22.06 -10.74 C:103 17.24 -12.15 C:113 20.86 -10.04 C:102 16.03 -12.85 C:101 14.83 -12.15 C:114 19.66 -10.74 C:301 14.83 -7.92 C:302 13.60 -8.63 C:5 11.17 -12.85 C:3 12.38 -14.94 C:205 17.24 -7.94 C:203 16.03 -10.04 C:1 13.60 -12.85 C:201 18.46 -10.04 C:204 16.03 -8.63 C:303 12.38 -7.92 1 36 1 2 36 1 3 29 1 4 30 1 5 31 1 6 32 1 7 36 1 8 9 2 8 15 1 9 16 1 10 29 1 10 30 2 11 29 2 11 33 1 12 30 1 12 33 2 13 31 1 13 34 2 14 32 2 14 34 1 15 17 1 16 18 1 17 19 1 18 21 1 19 20 1 20 22 1 21 23 1 22 24 1 23 26 1 24 25 1 25 33 1 26 34 1 27 28 1 27 35 1 28 36 1 31 35 2 32 35 1', '36 37 C 12.38 -6.54 C 11.17 -8.63 O 9.97 -12.15 O 12.38 -16.35 O 17.24 -6.54 O 14.83 -10.74 O 11.17 -7.22 C 23.28 -12.85 C 24.50 -12.15 C 11.17 -14.25 C 12.38 -12.15 C 13.60 -14.25 C 18.46 -8.63 C 17.24 -10.74 C 22.06 -12.15 C 24.50 -10.74 C 20.86 -12.85 C 23.28 -10.04 C 19.66 -12.15 C 18.46 -12.85 C 22.06 -10.74 C 17.24 -12.15 C 20.86 -10.04 C 16.03 -12.85 C 14.83 -12.15 C 19.66 -10.74 C 14.83 -7.92 C 13.60 -8.63 C 11.17 -12.85 C 12.38 -14.94 C 17.24 -7.94 C 16.03 -10.04 C 13.60 -12.85 C 18.46 -10.04 C 16.03 -8.63 C 12.38 -7.92 1 36 1 2 36 1 3 29 1 4 30 1 5 31 1 6 32 1 7 36 1 8 9 2 8 15 1 9 16 1 10 29 1 10 30 2 11 29 2 11 33 1 12 30 1 12 33 2 13 31 1 13 34 2 14 32 2 14 34 1 15 17 1 16 18 1 17 19 1 18 21 1 19 20 1 20 22 1 21 23 1 22 24 1 23 26 1 24 25 1 25 33 1 26 34 1 27 28 1 27 35 1 28 36 1 31 35 2 32 35 1', '36 37 C:29 12.38 -6.54 C:29 11.17 -8.63 O 9.97 -12.15 O 12.38 -16.35 O 17.24 -6.54 O 14.83 -10.74 O 11.17 -7.22 C:131 23.28 -12.85 C:131 24.50 -12.15 C:101 11.17 -14.25 C:108 12.38 -12.15 C:108 13.60 -14.25 C:108 18.46 -8.63 C:108 17.24 -10.74 C:37 22.06 -12.15 C:37 24.50 -10.74 C:33 20.86 -12.85 C:32 23.28 -10.04 C:30 19.66 -12.15 C:31 18.46 -12.85 C:31 22.06 -10.74 C:31 17.24 -12.15 C:30 20.86 -10.04 C:31 16.03 -12.85 C:28 14.83 -12.15 C:28 19.66 -10.74 C:19 14.83 -7.92 C:44 13.60 -8.63 C:159 11.17 -12.85 C:159 12.38 -14.94 C:157 17.24 -7.94 C:157 16.03 -10.04 C:147 13.60 -12.85 C:143 18.46 -10.04 C:113 16.03 -8.63 C:72 12.38 -7.92 1 36 1 2 36 1 3 29 1 4 30 1 5 31 1 6 32 1 7 36 1 8 9 2 8 15 1 9 16 1 10 29 1 10 30 2 11 29 2 11 33 1 12 30 1 12 33 2 13 31 1 13 34 2 14 32 2 14 34 1 15 17 1 16 18 1 17 19 1 18 21 1 19 20 1 20 22 1 21 23 1 22 24 1 23 26 1 24 25 1 25 33 1 26 34 1 27 28 1 27 35 1 28 36 1 31 35 2 32 35 1', 'C31H46O5', 498.329, 'M', 'npc09_951_10', 4518, '', '', '1', 55, 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
(17956, '', '2,2-dimethyldihydropyranogrebustol-B + iso2,2-dimethyldihydro pyranogrebustol-B', 'Aromatics', 'Resorcinols', '', '[CH3:304][C:303]3([CH3:305])O[c:205]2[cH:206][c:201]([CH2:114][CH2:113][CH2:112][CH2:111][CH2:110][CH:109]=[CH:108][CH2:107][CH2:106][CH2:105][CH2:104][CH2:103][CH2:102][CH2:101][c:1]1[cH:2][c:3](O)[cH:4][c:5](O)[cH:6]1)[cH:202][c:203](O)[c:204]2[CH2:301][CH:302]3O', 'CC3(C)Oc2cc(CCCCCC=CCCCCCCCc1cc(O)cc(O)c1)cc(O)c2CC3O', '[CH3:21][C:78]3([CH3:26])O[c:157]2[cH:108][c:143]([CH2:28][CH2:31][CH2:31][CH2:32][CH2:37][CH:131]=[CH:131][CH2:37][CH2:33][CH2:30][CH2:31][CH2:31][CH2:31][CH2:28][c:147]1[cH:108][c:159](O)[cH:101][c:159](O)[cH:108]1)[cH:107][c:157](O)[c:110]2[CH2:27][CH:71]3O', '36 38 C:304 12.39 -10.76 C:305 12.39 -9.36 O 12.36 -16.32 O 9.96 -12.12 O 17.24 -6.51 O 12.36 -7.95 C:108 23.27 -12.83 C:109 24.50 -12.12 C:4 11.16 -14.22 C:2 13.58 -14.22 C:6 12.36 -12.12 C:202 18.46 -8.65 C:206 17.24 -10.72 C:107 22.05 -12.12 C:110 24.50 -10.72 C:106 20.85 -12.83 C:111 23.27 -10.05 C:105 19.65 -12.12 C:112 22.05 -10.72 C:104 18.46 -12.83 C:103 17.24 -12.12 C:113 20.85 -10.05 C:102 16.01 -12.83 C:101 14.80 -12.12 C:114 19.65 -10.72 C:301 14.77 -7.93 O 14.80 -10.76 C:3 12.36 -14.90 C:5 11.16 -12.83 C:203 17.24 -7.93 C:1 13.58 -12.83 C:201 18.46 -10.05 C:205 16.01 -10.05 C:204 16.01 -8.65 C:302 13.58 -8.65 C:303 13.58 -10.05 1 36 1 2 36 1 3 28 1 4 29 1 5 30 1 6 35 1 7 8 2 7 14 1 8 15 1 9 28 2 9 29 1 10 28 1 10 31 2 11 29 2 11 31 1 12 30 1 12 32 2 13 32 1 13 33 2 14 16 1 15 17 1 16 18 1 17 19 1 18 20 1 19 22 1 20 21 1 21 23 1 22 25 1 23 24 1 24 31 1 25 32 1 26 34 1 26 35 1 27 33 1 27 36 1 30 34 2 33 34 1 35 36 1', '36 38 C 12.39 -10.76 C 12.39 -9.36 O 12.36 -16.32 O 9.96 -12.12 O 17.24 -6.51 O 12.36 -7.95 C 23.27 -12.83 C 24.50 -12.12 C 11.16 -14.22 C 13.58 -14.22 C 12.36 -12.12 C 18.46 -8.65 C 17.24 -10.72 C 22.05 -12.12 C 24.50 -10.72 C 20.85 -12.83 C 23.27 -10.05 C 19.65 -12.12 C 22.05 -10.72 C 18.46 -12.83 C 17.24 -12.12 C 20.85 -10.05 C 16.01 -12.83 C 14.80 -12.12 C 19.65 -10.72 C 14.77 -7.93 O 14.80 -10.76 C 12.36 -14.90 C 11.16 -12.83 C 17.24 -7.93 C 13.58 -12.83 C 18.46 -10.05 C 16.01 -10.05 C 16.01 -8.65 C 13.58 -8.65 C 13.58 -10.05 1 36 1 2 36 1 3 28 1 4 29 1 5 30 1 6 35 1 7 8 2 7 14 1 8 15 1 9 28 2 9 29 1 10 28 1 10 31 2 11 29 2 11 31 1 12 30 1 12 32 2 13 32 1 13 33 2 14 16 1 15 17 1 16 18 1 17 19 1 18 20 1 19 22 1 20 21 1 21 23 1 22 25 1 23 24 1 24 31 1 25 32 1 26 34 1 26 35 1 27 33 1 27 36 1 30 34 2 33 34 1 35 36 1', '36 38 C:21 12.39 -10.76 C:26 12.39 -9.36 O 12.36 -16.32 O 9.96 -12.12 O 17.24 -6.51 O 12.36 -7.95 C:131 23.27 -12.83 C:131 24.50 -12.12 C:101 11.16 -14.22 C:108 13.58 -14.22 C:108 12.36 -12.12 C:107 18.46 -8.65 C:108 17.24 -10.72 C:37 22.05 -12.12 C:37 24.50 -10.72 C:33 20.85 -12.83 C:32 23.27 -10.05 C:30 19.65 -12.12 C:31 22.05 -10.72 C:31 18.46 -12.83 C:31 17.24 -12.12 C:31 20.85 -10.05 C:31 16.01 -12.83 C:28 14.80 -12.12 C:28 19.65 -10.72 C:27 14.77 -7.93 O 14.80 -10.76 C:159 12.36 -14.90 C:159 11.16 -12.83 C:157 17.24 -7.93 C:147 13.58 -12.83 C:143 18.46 -10.05 C:157 16.01 -10.05 C:110 16.01 -8.65 C:71 13.58 -8.65 C:78 13.58 -10.05 1 36 1 2 36 1 3 28 1 4 29 1 5 30 1 6 35 1 7 8 2 7 14 1 8 15 1 9 28 2 9 29 1 10 28 1 10 31 2 11 29 2 11 31 1 12 30 1 12 32 2 13 32 1 13 33 2 14 16 1 15 17 1 16 18 1 17 19 1 18 20 1 19 22 1 20 21 1 21 23 1 22 25 1 23 24 1 24 31 1 25 32 1 26 34 1 26 35 1 27 33 1 27 36 1 30 34 2 33 34 1 35 36 1', 'C31H44O5', 496.329, 'M', 'npc09_951_11', 4518, 'Compound 7 in the publication', '', '1', 55, NULL, NULL),
(17957, '', '5,5''-(Hexadecan-diyl)bisresorcinol', 'Aromatics', 'Resorcinols', '', 'O[c:3]2[cH:4][c:5](O)[cH:6][c:1]([CH2:201][CH2:202][CH2:203][CH2:204][CH2:205][CH2:206][CH2:207][CH2:208][CH2:209][CH2:210][CH2:211][CH2:212][CH2:213][CH2:214][CH2:215][CH2:216][c:301]1[cH:302][c:303](O)[cH:304][c:305](O)[cH:306]1)[cH:2]2', 'Oc2cc(O)cc(CCCCCCCCCCCCCCCCc1cc(O)cc(O)c1)c2', 'O[c:159]2[cH:101][c:159](O)[cH:108][c:147]([CH2:37][CH2:33][CH2:30][CH2:9999][CH2:30][CH2:31][CH2:31][CH2:31][CH2:31][CH2:31][CH2:31][CH2:31][CH2:9999][CH2:31][CH2:33][CH2:37][c:147]1[cH:108][c:159](O)[cH:101][c:159](O)[cH:108]1)[cH:108]2', '32 33 O 5.68 -15.28 O 3.29 -11.08 O 31.22 -11.82 O 28.79 -7.62 C:4 4.48 -13.18 C:304 30.01 -9.73 C:2 6.91 -13.18 C:6 5.68 -11.08 C:302 28.79 -11.78 C:306 27.58 -9.73 C:208 16.64 -11.78 C:209 17.88 -11.08 C:207 15.41 -11.08 C:210 19.08 -11.78 C:206 14.21 -11.78 C:211 20.30 -11.08 C:205 13.01 -11.08 C:212 21.52 -11.78 C:204 11.81 -11.78 C:213 22.74 -11.11 C:203 10.58 -11.08 C:214 23.94 -11.82 C:202 9.34 -11.78 C:215 25.16 -11.11 C:201 8.14 -11.08 C:216 26.37 -11.82 C:3 5.68 -13.87 C:5 4.48 -11.78 C:303 30.01 -11.11 C:305 28.79 -9.02 C:1 6.91 -11.78 C:301 27.58 -11.11 1 27 1 2 28 1 3 29 1 4 30 1 5 27 2 5 28 1 6 29 2 6 30 1 7 27 1 7 31 2 8 28 2 8 31 1 9 29 1 9 32 2 10 30 2 10 32 1 11 12 1 11 13 1 12 14 1 13 15 1 14 16 1 15 17 1 16 18 1 17 19 1 18 20 1 19 21 1 20 22 1 21 23 1 22 24 1 23 25 1 24 26 1 25 31 1 26 32 1', '32 33 O 5.68 -15.28 O 3.29 -11.08 O 31.22 -11.82 O 28.79 -7.62 C 4.48 -13.18 C 30.01 -9.73 C 6.91 -13.18 C 5.68 -11.08 C 28.79 -11.78 C 27.58 -9.73 C 16.64 -11.78 C 17.88 -11.08 C 15.41 -11.08 C 19.08 -11.78 C 14.21 -11.78 C 20.30 -11.08 C 13.01 -11.08 C 21.52 -11.78 C 11.81 -11.78 C 22.74 -11.11 C 10.58 -11.08 C 23.94 -11.82 C 9.34 -11.78 C 25.16 -11.11 C 8.14 -11.08 C 26.37 -11.82 C 5.68 -13.87 C 4.48 -11.78 C 30.01 -11.11 C 28.79 -9.02 C 6.91 -11.78 C 27.58 -11.11 1 27 1 2 28 1 3 29 1 4 30 1 5 27 2 5 28 1 6 29 2 6 30 1 7 27 1 7 31 2 8 28 2 8 31 1 9 29 1 9 32 2 10 30 2 10 32 1 11 12 1 11 13 1 12 14 1 13 15 1 14 16 1 15 17 1 16 18 1 17 19 1 18 20 1 19 21 1 20 22 1 21 23 1 22 24 1 23 25 1 24 26 1 25 31 1 26 32 1', '32 33 O 5.68 -15.28 O 3.29 -11.08 O 31.22 -11.82 O 28.79 -7.62 C:101 4.48 -13.18 C:101 30.01 -9.73 C:108 6.91 -13.18 C:108 5.68 -11.08 C:108 28.79 -11.78 C:108 27.58 -9.73 C:31 16.64 -11.78 C:31 17.88 -11.08 C:31 15.41 -11.08 C:31 19.08 -11.78 C:31 14.21 -11.78 C:31 20.30 -11.08 C:30 13.01 -11.08 C:31 21.52 -11.78 C 11.81 -11.78 C 22.74 -11.11 C:30 10.58 -11.08 C:31 23.94 -11.82 C:33 9.34 -11.78 C:33 25.16 -11.11 C:37 8.14 -11.08 C:37 26.37 -11.82 C:159 5.68 -13.87 C:159 4.48 -11.78 C:159 30.01 -11.11 C:159 28.79 -9.02 C:147 6.91 -11.78 C:147 27.58 -11.11 1 27 1 2 28 1 3 29 1 4 30 1 5 27 2 5 28 1 6 29 2 6 30 1 7 27 1 7 31 2 8 28 2 8 31 1 9 29 1 9 32 2 10 30 2 10 32 1 11 12 1 11 13 1 12 14 1 13 15 1 14 16 1 15 17 1 16 18 1 17 19 1 18 20 1 19 21 1 20 22 1 21 23 1 22 24 1 23 25 1 24 26 1 25 31 1 26 32 1', 'C28H42O4', 442.297, 'M', 'npc09_951_12', 4518, '', '', '1', 55, 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
(17973, 'Euglobal-G12', '', 'Terpenoids', 'Meromonoterpenoids', 'p-Menthanes', '[CH3:7][C:1]1=[CH:2][CH2:3][C:4]2([CH2:5][CH2:6]1)O[c:102]3[c:101]([CH2:107][C:8]2([CH3:9])[CH3:10])[c:106](O)[c:105]([CH:108]=O)[c:104](O)[c:103]3[C:109](=O)[CH2:110][CH:111]([CH3:112])[CH3:113]', 'CC1=CCC2(CC1)Oc3c(CC2(C)C)c(O)c(C=O)c(O)c3C(=O)CC(C)C', '[CH3:23][C:133]1=[CH:118][CH2:27][C:84]2([CH2:26][CH2:31]1)O[c:162]3[c:100]([CH2:31][C:33]2([CH3:25])[CH3:23])[c:167](O)[c:105]([CH:193]=O)[c:170](O)[c:104]3[C:206](=O)[CH2:52][CH:24]([CH3:23])[CH3:23]', '28 30 C:7 22.07 -10.01 C:112 14.84 -7.21 C:113 17.25 -7.23 C:9 19.86 -13.54 C:10 19.15 -14.73 O 12.38 -15.62 O 13.60 -9.29 O 14.81 -15.62 O 12.38 -11.40 C:108 12.38 -14.22 C:2 19.67 -10.02 C:6 20.87 -12.11 C:3 18.47 -10.72 C:5 19.67 -12.81 C:110 16.03 -9.31 C:107 17.25 -14.22 O 17.25 -11.40 C:1 20.87 -10.72 C:109 14.81 -9.99 C:106 14.81 -14.22 C:104 13.60 -12.11 C:105 13.60 -13.52 C:101 16.03 -13.52 C:102 16.03 -12.11 C:103 14.81 -11.40 C:111 16.03 -7.92 C:8 18.47 -13.52 C:4 18.47 -12.11 1 18 1 2 26 1 3 26 1 4 27 1 5 27 1 6 10 2 7 19 2 8 20 1 9 21 1 10 22 1 11 13 1 11 18 2 12 14 1 12 18 1 13 28 1 14 28 1 15 19 1 15 26 1 16 23 1 16 27 1 17 24 1 17 28 1 19 25 1 20 22 2 20 23 1 21 22 1 21 25 2 23 24 2 24 25 1 27 28 1', '28 30 C 22.07 -10.01 C 14.84 -7.21 C 17.25 -7.23 C 19.86 -13.54 C 19.15 -14.73 O 12.38 -15.62 O 13.60 -9.29 O 14.81 -15.62 O 12.38 -11.40 C 12.38 -14.22 C 19.67 -10.02 C 20.87 -12.11 C 18.47 -10.72 C 19.67 -12.81 C 16.03 -9.31 C 17.25 -14.22 O 17.25 -11.40 C 20.87 -10.72 C 14.81 -9.99 C 14.81 -14.22 C 13.60 -12.11 C 13.60 -13.52 C 16.03 -13.52 C 16.03 -12.11 C 14.81 -11.40 C 16.03 -7.92 C 18.47 -13.52 C 18.47 -12.11 1 18 1 2 26 1 3 26 1 4 27 1 5 27 1 6 10 2 7 19 2 8 20 1 9 21 1 10 22 1 11 13 1 11 18 2 12 14 1 12 18 1 13 28 1 14 28 1 15 19 1 15 26 1 16 23 1 16 27 1 17 24 1 17 28 1 19 25 1 20 22 2 20 23 1 21 22 1 21 25 2 23 24 2 24 25 1 27 28 1', '28 30 C:23 22.07 -10.01 C:23 14.84 -7.21 C:23 17.25 -7.23 C:25 19.86 -13.54 C:23 19.15 -14.73 O 12.38 -15.62 O 13.60 -9.29 O 14.81 -15.62 O 12.38 -11.40 C:193 12.38 -14.22 C:118 19.67 -10.02 C:31 20.87 -12.11 C:27 18.47 -10.72 C:26 19.67 -12.81 C:52 16.03 -9.31 C:31 17.25 -14.22 O 17.25 -11.40 C:133 20.87 -10.72 C:206 14.81 -9.99 C:167 14.81 -14.22 C:170 13.60 -12.11 C:105 13.60 -13.52 C:100 16.03 -13.52 C:162 16.03 -12.11 C:104 14.81 -11.40 C:24 16.03 -7.92 C:33 18.47 -13.52 C:84 18.47 -12.11 1 18 1 2 26 1 3 26 1 4 27 1 5 27 1 6 10 2 7 19 2 8 20 1 9 21 1 10 22 1 11 13 1 11 18 2 12 14 1 12 18 1 13 28 1 14 28 1 15 19 1 15 26 1 16 23 1 16 27 1 17 24 1 17 28 1 19 25 1 20 22 2 20 23 1 21 22 1 21 25 2 23 24 2 24 25 1 27 28 1', 'C23H30O5', 386.243, 'C', 'ph49_1699_5', 4524, '', '', '1', 55, NULL, NULL),
(17974, '', '', 'Terpenoids', 'Meromonoterpenoids', 'Pinanes', '[CH3:9][C:6]3([CH3:8])[C@H:5]4[CH2:4][CH2:3][C@@:2]2([CH2:10][CH2:107][C:101]1=[C:102]([CH2:103][CH2:104][CH2:105][C:106]1=O)O2)[C@@H:1]3[CH2:7]4', 'CC3(C)[C@H]4CC[C@@]2(CCC1=C(CCCC1=O)O2)[C@@H]3C4', '[CH3:23][C:38]3([CH3:28])[C@H:41]4[CH2:25][CH2:29][C@@:84]2([CH2:15][CH2:33][C:111]1=[C:171]([CH2:29][CH2:21][CH2:37][C:198]1=O)O2)[C@@H:50]3[CH2:26]4', '19 22 C:9 20.89 -12.00 C:8 21.57 -10.82 O 14.06 -14.25 C:104 12.88 -10.82 C:105 12.88 -12.19 C:103 14.09 -10.12 C:107 16.47 -12.88 C:4 19.01 -8.66 C:10 17.70 -12.19 C:3 17.75 -9.40 C:7 19.01 -10.17 O 16.54 -10.12 C:106 14.06 -12.88 C:102 15.25 -10.82 C:101 15.25 -12.19 C:5 20.27 -9.40 C:1 19.01 -11.54 C:6 20.27 -10.82 C:2 17.75 -10.82 1 18 1 2 18 1 3 13 2 4 5 1 4 6 1 5 13 1 6 14 1 7 9 1 7 15 1 8 10 1 8 16 1 19 9 -2 10 19 1 16 11 -2 17 11 -2 12 14 1 19 12 -1 13 15 1 14 15 2 16 18 1 17 18 1 17 19 1', '19 22 C 20.89 -12.00 C 21.57 -10.82 O 14.06 -14.25 C 12.88 -10.82 C 12.88 -12.19 C 14.09 -10.12 C 16.47 -12.88 C 19.01 -8.66 C 17.70 -12.19 C 17.75 -9.40 C 19.01 -10.17 O 16.54 -10.12 C 14.06 -12.88 C 15.25 -10.82 C 15.25 -12.19 C 20.27 -9.40 C 19.01 -11.54 C 20.27 -10.82 C 17.75 -10.82 1 18 1 2 18 1 3 13 2 4 5 1 4 6 1 5 13 1 6 14 1 7 9 1 7 15 1 8 10 1 8 16 1 19 9 -2 10 19 1 16 11 -2 17 11 -2 12 14 1 19 12 -1 13 15 1 14 15 2 16 18 1 17 18 1 17 19 1', '19 22 C:23 20.89 -12.00 C:28 21.57 -10.82 O 14.06 -14.25 C:21 12.88 -10.82 C:37 12.88 -12.19 C:29 14.09 -10.12 C:33 16.47 -12.88 C:25 19.01 -8.66 C:15 17.70 -12.19 C:29 17.75 -9.40 C:26 19.01 -10.17 O 16.54 -10.12 C:198 14.06 -12.88 C:171 15.25 -10.82 C:111 15.25 -12.19 C:41 20.27 -9.40 C:50 19.01 -11.54 C:38 20.27 -10.82 C:84 17.75 -10.82 1 18 1 2 18 1 3 13 2 4 5 1 4 6 1 5 13 1 6 14 1 7 9 1 7 15 1 8 10 1 8 16 1 19 9 -2 10 19 1 16 11 -2 17 11 -2 12 14 1 19 12 -1 13 15 1 14 15 2 16 18 1 17 18 1 17 19 1', 'C17H24O2', 260.181, 'C', 'ttl90_6629_3', 4525, '', '', '1', 55, NULL, NULL),
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(17988, 'Ligulatrovine A', '(E)-6,6’-(But-2-ene-2,3-diylbis(oxy))bis(8-methyl-3,4-dihydronaphthalene-1-carboxylic', 'Terpenoids', 'Sesquiterpenoids', 'Cacalols', '[CH3:113][C:111](O[c:108]2[cH:107][c:106]([CH3:114])[c:105]1[C:104]([C:115](=O)O)=[CH:103][CH2:102][CH2:101][c:110]1[cH:109]2)=[C:11]([CH3:13])O[c:8]4[cH:7][c:6]([CH3:14])[c:5]3[C:4]([C:15](=O)O)=[CH:3][CH2:2][CH2:1][c:10]3[cH:9]4', 'CC(Oc2cc(C)c1C(C(=O)O)=CCCc1c2)=C(C)Oc4cc(C)c3C(C(=O)O)=CCCc3c4', '[CH3:11][C:130](O[c:155]2[cH:142][c:118]([CH3:18])[c:127]1[C:134]([C:170](=O)O)=[CH:139][CH2:24][CH2:31][c:137]1[cH:109]2)=[C:130]([CH3:11])O[c:155]4[cH:142][c:118]([CH3:18])[c:127]3[C:134]([C:170](=O)O)=[CH:139][CH2:24][CH2:31][c:137]3[cH:109]4', '34 37 C:113 17.84 -9.69 C:13 16.63 -13.19 C:114 21.48 -7.59 C:14 13.02 -15.29 O 22.69 -6.88 O 11.80 -15.99 O 25.12 -6.90 O 9.37 -15.99 C:103 25.12 -9.69 C:3 9.37 -13.19 C:107 20.27 -9.69 C:7 14.23 -13.19 C:109 21.48 -11.79 C:9 13.02 -11.09 C:102 25.12 -11.09 C:2 9.37 -11.79 C:101 23.91 -11.79 C:1 10.58 -11.09 O 19.06 -11.79 O 15.43 -11.09 C:115 23.91 -7.59 C:15 10.58 -15.29 C:111 17.84 -11.09 C:11 16.63 -11.79 C:104 23.91 -8.99 C:4 10.58 -13.89 C:106 21.48 -8.99 C:6 13.02 -13.89 C:108 20.27 -11.09 C:8 14.23 -11.79 C:110 22.69 -11.09 C:10 11.80 -11.79 C:105 22.69 -9.69 C:5 11.80 -13.19 1 23 1 2 24 1 3 27 1 4 28 1 5 21 2 6 22 2 7 21 1 8 22 1 9 15 1 9 25 2 10 16 1 10 26 2 11 27 1 11 29 2 12 28 1 12 30 2 13 29 1 13 31 2 14 30 1 14 32 2 15 17 1 16 18 1 17 31 1 18 32 1 19 23 1 19 29 1 20 24 1 20 30 1 21 25 1 22 26 1 23 24 2 25 33 1 26 34 1 27 33 2 28 34 2 31 33 1 32 34 1', '34 37 C 17.84 -9.69 C 16.63 -13.19 C 21.48 -7.59 C 13.02 -15.29 O 22.69 -6.88 O 11.80 -15.99 O 25.12 -6.90 O 9.37 -15.99 C 25.12 -9.69 C 9.37 -13.19 C 20.27 -9.69 C 14.23 -13.19 C 21.48 -11.79 C 13.02 -11.09 C 25.12 -11.09 C 9.37 -11.79 C 23.91 -11.79 C 10.58 -11.09 O 19.06 -11.79 O 15.43 -11.09 C 23.91 -7.59 C 10.58 -15.29 C 17.84 -11.09 C 16.63 -11.79 C 23.91 -8.99 C 10.58 -13.89 C 21.48 -8.99 C 13.02 -13.89 C 20.27 -11.09 C 14.23 -11.79 C 22.69 -11.09 C 11.80 -11.79 C 22.69 -9.69 C 11.80 -13.19 1 23 1 2 24 1 3 27 1 4 28 1 5 21 2 6 22 2 7 21 1 8 22 1 9 15 1 9 25 2 10 16 1 10 26 2 11 27 1 11 29 2 12 28 1 12 30 2 13 29 1 13 31 2 14 30 1 14 32 2 15 17 1 16 18 1 17 31 1 18 32 1 19 23 1 19 29 1 20 24 1 20 30 1 21 25 1 22 26 1 23 24 2 25 33 1 26 34 1 27 33 2 28 34 2 31 33 1 32 34 1', '34 37 C:11 17.84 -9.69 C:11 16.63 -13.19 C:18 21.48 -7.59 C:18 13.02 -15.29 O 22.69 -6.88 O 11.80 -15.99 O 25.12 -6.90 O 9.37 -15.99 C:139 25.12 -9.69 C:139 9.37 -13.19 C:142 20.27 -9.69 C:142 14.23 -13.19 C:109 21.48 -11.79 C:109 13.02 -11.09 C:24 25.12 -11.09 C:24 9.37 -11.79 C:31 23.91 -11.79 C:31 10.58 -11.09 O 19.06 -11.79 O 15.43 -11.09 C:170 23.91 -7.59 C:170 10.58 -15.29 C:130 17.84 -11.09 C:130 16.63 -11.79 C:134 23.91 -8.99 C:134 10.58 -13.89 C:118 21.48 -8.99 C:118 13.02 -13.89 C:155 20.27 -11.09 C:155 14.23 -11.79 C:137 22.69 -11.09 C:137 11.80 -11.79 C:127 22.69 -9.69 C:127 11.80 -13.19 1 23 1 2 24 1 3 27 1 4 28 1 5 21 2 6 22 2 7 21 1 8 22 1 9 15 1 9 25 2 10 16 1 10 26 2 11 27 1 11 29 2 12 28 1 12 30 2 13 29 1 13 31 2 14 30 1 14 32 2 15 17 1 16 18 1 17 31 1 18 32 1 19 23 1 19 29 1 20 24 1 20 30 1 21 25 1 22 26 1 23 24 2 25 33 1 26 34 1 27 33 2 28 34 2 31 33 1 32 34 1', 'C28H28O6', 460.296, 'C', 'cb09_1053_7', 4527, '', '', '1', 1, NULL, NULL),
(17989, '', '1α,8β,10β-trihydroxy-6β-(2-methylacryloyl)oxyeremophil-7(11)-en-8α,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH2:6003]=[C:6002]([CH3:6201])[C:6001](=O)O[C@@H:6]2[C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@@:8]1(O)[CH2:9][C@@:10]3(O)[C@@H:1](O)[CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]23[CH3:14]', 'C=C(C)C(=O)O[C@@H]2C1=C(C)C(=O)O[C@@]1(O)C[C@@]3(O)[C@@H](O)CC[C@H](C)[C@@]23C', '[CH2:127]=[C:136]([CH3:18])[C:167](=O)O[C@@H:72]2[C:151]1=[C:129]([CH3:9])[C:171](=O)O[C@@:103]1(O)[CH2:37][C@@:77]3(O)[C@@H:71](O)[CH2:28][CH2:28][C@H:33]([CH3:16])[C@@:48]23[CH3:11]', '26 28 C:6003 16.78 -15.60 C:6201 19.14 -15.60 C:13 19.72 -12.56 C:15 14.17 -12.94 C:14 15.41 -12.19 O 18.94 -12.94 O 21.52 -10.06 O 14.17 -7.28 O 17.97 -8.04 O 15.41 -8.04 C:3 12.94 -10.75 C:2 12.94 -9.40 C:9 16.72 -8.64 O 16.72 -12.89 O 19.28 -8.95 C:6002 17.97 -14.91 C:11 19.28 -11.19 C:6001 17.97 -13.53 C:12 20.11 -10.06 C:7 17.97 -10.75 C:4 14.17 -11.51 C:1 14.17 -8.64 C:6 16.72 -11.51 C:8 17.97 -9.40 C:5 15.41 -10.75 C:10 15.41 -9.40 1 16 2 2 16 1 3 17 1 21 4 -1 25 5 -1 6 18 2 7 19 2 22 8 -2 24 9 -1 26 10 -1 11 12 1 11 21 1 12 22 1 13 24 1 13 26 1 14 18 1 23 14 -1 15 19 1 15 24 1 16 18 1 17 19 1 17 20 2 20 23 1 20 24 1 21 25 1 22 26 1 23 25 1 25 26 1', '26 28 C 16.78 -15.60 C 19.14 -15.60 C 19.72 -12.56 C 14.17 -12.94 C 15.41 -12.19 O 18.94 -12.94 O 21.52 -10.06 O 14.17 -7.28 O 17.97 -8.04 O 15.41 -8.04 C 12.94 -10.75 C 12.94 -9.40 C 16.72 -8.64 O 16.72 -12.89 O 19.28 -8.95 C 17.97 -14.91 C 19.28 -11.19 C 17.97 -13.53 C 20.11 -10.06 C 17.97 -10.75 C 14.17 -11.51 C 14.17 -8.64 C 16.72 -11.51 C 17.97 -9.40 C 15.41 -10.75 C 15.41 -9.40 1 16 2 2 16 1 3 17 1 21 4 -1 25 5 -1 6 18 2 7 19 2 22 8 -2 24 9 -1 26 10 -1 11 12 1 11 21 1 12 22 1 13 24 1 13 26 1 14 18 1 23 14 -1 15 19 1 15 24 1 16 18 1 17 19 1 17 20 2 20 23 1 20 24 1 21 25 1 22 26 1 23 25 1 25 26 1', '26 28 C:127 16.78 -15.60 C:18 19.14 -15.60 C:9 19.72 -12.56 C:16 14.17 -12.94 C:11 15.41 -12.19 O 18.94 -12.94 O 21.52 -10.06 O 14.17 -7.28 O 17.97 -8.04 O 15.41 -8.04 C:28 12.94 -10.75 C:28 12.94 -9.40 C:37 16.72 -8.64 O 16.72 -12.89 O 19.28 -8.95 C:136 17.97 -14.91 C:129 19.28 -11.19 C:167 17.97 -13.53 C:171 20.11 -10.06 C:151 17.97 -10.75 C:33 14.17 -11.51 C:71 14.17 -8.64 C:72 16.72 -11.51 C:103 17.97 -9.40 C:48 15.41 -10.75 C:77 15.41 -9.40 1 16 2 2 16 1 3 17 1 21 4 -1 25 5 -1 6 18 2 7 19 2 22 8 -2 24 9 -1 26 10 -1 11 12 1 11 21 1 12 22 1 13 24 1 13 26 1 14 18 1 23 14 -1 15 19 1 15 24 1 16 18 1 17 19 1 17 20 2 20 23 1 20 24 1 21 25 1 22 26 1 23 25 1 25 26 1', 'C19H26O7', 366.199, 'C', 'ccl09_949_1', 4528, '', '', '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
(17990, '', '(1R,4S,5S,6R,8S,10R)-1-acetoxyeremophil-7(11)-en-6,15;8,12-diolide', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@:8]12[CH2:9][C@@:10]4([H])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@:4]3([H])[C:15](=O)O[C@@:6]([H])([C:7]1=[C:11]([CH3:13])[C:12](=O)O2)[C@:5]34[CH3:14]', '[H][C@]12C[C@@]4([H])[C@H](OC(C)=O)CC[C@]3([H])C(=O)O[C@@]([H])(C1=C(C)C(=O)O2)[C@]34C', '[H][C@:77]12[CH2:32][C@@:40]4([H])[C@H:72](O[C:170]([CH3:22])=O)[CH2:27][CH2:16][C@:41]3([H])[C:174](=O)O[C@@:82]([H])([C:154]1=[C:127]([CH3:10])[C:173](=O)O2)[C@:44]34[CH3:21]', '27 30 H 18.55 -10.09 H 14.77 -12.28 H 16.05 -9.95 H 17.31 -12.28 C:1002 13.51 -6.90 C:13 20.32 -14.33 C:14 16.05 -13.99 O 12.33 -9.01 O 22.15 -11.84 O 14.28 -15.91 C:2 13.51 -11.11 C:3 13.51 -12.56 C:9 17.31 -10.38 O 14.77 -8.98 O 19.87 -10.68 O 16.91 -14.82 C:1001 13.51 -8.30 C:11 19.87 -12.98 C:12 20.72 -11.84 C:15 15.20 -14.82 C:7 18.55 -12.56 C:1 14.77 -10.38 C:8 18.55 -11.11 C:4 14.77 -13.27 C:10 16.05 -11.11 C:6 17.31 -13.27 C:5 16.05 -12.56 23 1 -1 24 2 -2 25 3 -1 26 4 -1 5 17 1 6 18 1 27 7 -1 8 17 2 9 19 2 10 20 2 11 12 1 11 22 1 12 24 1 13 23 1 13 25 1 14 17 1 22 14 -1 15 19 1 15 23 1 16 20 1 16 26 1 18 19 1 18 21 2 20 24 1 21 23 1 21 26 1 22 25 1 24 27 1 25 27 1 26 27 1', '27 30 H 18.55 -10.09 H 14.77 -12.28 H 16.05 -9.95 H 17.31 -12.28 C 13.51 -6.90 C 20.32 -14.33 C 16.05 -13.99 O 12.33 -9.01 O 22.15 -11.84 O 14.28 -15.91 C 13.51 -11.11 C 13.51 -12.56 C 17.31 -10.38 O 14.77 -8.98 O 19.87 -10.68 O 16.91 -14.82 C 13.51 -8.30 C 19.87 -12.98 C 20.72 -11.84 C 15.20 -14.82 C 18.55 -12.56 C 14.77 -10.38 C 18.55 -11.11 C 14.77 -13.27 C 16.05 -11.11 C 17.31 -13.27 C 16.05 -12.56 23 1 -1 24 2 -2 25 3 -1 26 4 -1 5 17 1 6 18 1 27 7 -1 8 17 2 9 19 2 10 20 2 11 12 1 11 22 1 12 24 1 13 23 1 13 25 1 14 17 1 22 14 -1 15 19 1 15 23 1 16 20 1 16 26 1 18 19 1 18 21 2 20 24 1 21 23 1 21 26 1 22 25 1 24 27 1 25 27 1 26 27 1', '27 30 H 18.55 -10.09 H 14.77 -12.28 H 16.05 -9.95 H 17.31 -12.28 C:22 13.51 -6.90 C:10 20.32 -14.33 C:21 16.05 -13.99 O 12.33 -9.01 O 22.15 -11.84 O 14.28 -15.91 C:27 13.51 -11.11 C:16 13.51 -12.56 C:32 17.31 -10.38 O 14.77 -8.98 O 19.87 -10.68 O 16.91 -14.82 C:170 13.51 -8.30 C:127 19.87 -12.98 C:173 20.72 -11.84 C:174 15.20 -14.82 C:154 18.55 -12.56 C:72 14.77 -10.38 C:77 18.55 -11.11 C:41 14.77 -13.27 C:40 16.05 -11.11 C:82 17.31 -13.27 C:44 16.05 -12.56 23 1 -1 24 2 -2 25 3 -1 26 4 -1 5 17 1 6 18 1 27 7 -1 8 17 2 9 19 2 10 20 2 11 12 1 11 22 1 12 24 1 13 23 1 13 25 1 14 17 1 22 14 -1 15 19 1 15 23 1 16 20 1 16 26 1 18 19 1 18 21 2 20 24 1 21 23 1 21 26 1 22 25 1 24 27 1 25 27 1 26 27 1', 'C17H20O6', 320.21, 'C', 'hca09_209_1', 4529, '', '', '1', 1, NULL, NULL),
(17991, '', '(1R,4S,5S,6R,8S,10R)-1-acetoxy-8β-hydroxyeremophil-7(11)-en-6,15;8,12-diolide', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@@:4]23[CH2:3][CH2:2][C@@H:1](O[C:1001]([CH3:1002])=O)[C@:10]4([H])[CH2:9][C@:8]1(O)O[C:12](=O)[C:11]([CH3:13])=[C:7]1[C@:6]([H])(O[C:15]2=O)[C@:5]34[CH3:14]', '[H][C@@]23CC[C@@H](OC(C)=O)[C@]4([H])C[C@]1(O)OC(=O)C(C)=C1[C@]([H])(OC2=O)[C@]34C', '[H][C@@:41]23[CH2:17][CH2:27][C@@H:72](O[C:170]([CH3:21])=O)[C@:41]4([H])[CH2:36][C@:104]1(O)O[C:171](=O)[C:127]([CH3:9])=[C:153]1[C@:83]([H])(O[C:175]2=O)[C@:44]34[CH3:21]', '27 30 H 14.81 -12.28 H 16.08 -9.97 H 17.32 -12.28 C:1002 13.56 -6.95 C:13 20.30 -14.32 C:14 16.08 -13.98 O 12.39 -9.04 O 22.11 -11.85 O 14.32 -15.88 O 18.55 -9.74 C:2 13.56 -11.12 C:3 13.56 -12.56 C:9 17.32 -10.40 O 14.81 -9.01 O 16.93 -14.80 O 19.85 -10.70 C:1001 13.56 -8.34 C:11 19.85 -12.98 C:12 20.70 -11.85 C:15 15.23 -14.80 C:7 18.55 -12.56 C:1 14.81 -10.40 C:4 14.81 -13.27 C:10 16.08 -11.12 C:6 17.32 -13.27 C:8 18.55 -11.12 C:5 16.08 -12.56 23 1 -2 24 2 -1 25 3 -1 4 17 1 5 18 1 27 6 -1 7 17 2 8 19 2 9 20 2 26 10 -1 11 12 1 11 22 1 12 23 1 13 24 1 13 26 1 14 17 1 22 14 -1 15 20 1 15 25 1 16 19 1 16 26 1 18 19 1 18 21 2 20 23 1 21 25 1 21 26 1 22 24 1 23 27 1 24 27 1 25 27 1', '27 30 H 14.81 -12.28 H 16.08 -9.97 H 17.32 -12.28 C 13.56 -6.95 C 20.30 -14.32 C 16.08 -13.98 O 12.39 -9.04 O 22.11 -11.85 O 14.32 -15.88 O 18.55 -9.74 C 13.56 -11.12 C 13.56 -12.56 C 17.32 -10.40 O 14.81 -9.01 O 16.93 -14.80 O 19.85 -10.70 C 13.56 -8.34 C 19.85 -12.98 C 20.70 -11.85 C 15.23 -14.80 C 18.55 -12.56 C 14.81 -10.40 C 14.81 -13.27 C 16.08 -11.12 C 17.32 -13.27 C 18.55 -11.12 C 16.08 -12.56 23 1 -2 24 2 -1 25 3 -1 4 17 1 5 18 1 27 6 -1 7 17 2 8 19 2 9 20 2 26 10 -1 11 12 1 11 22 1 12 23 1 13 24 1 13 26 1 14 17 1 22 14 -1 15 20 1 15 25 1 16 19 1 16 26 1 18 19 1 18 21 2 20 23 1 21 25 1 21 26 1 22 24 1 23 27 1 24 27 1 25 27 1', '27 30 H 14.81 -12.28 H 16.08 -9.97 H 17.32 -12.28 C:21 13.56 -6.95 C:9 20.30 -14.32 C:21 16.08 -13.98 O 12.39 -9.04 O 22.11 -11.85 O 14.32 -15.88 O 18.55 -9.74 C:27 13.56 -11.12 C:17 13.56 -12.56 C:36 17.32 -10.40 O 14.81 -9.01 O 16.93 -14.80 O 19.85 -10.70 C:170 13.56 -8.34 C:127 19.85 -12.98 C:171 20.70 -11.85 C:175 15.23 -14.80 C:153 18.55 -12.56 C:72 14.81 -10.40 C:41 14.81 -13.27 C:41 16.08 -11.12 C:83 17.32 -13.27 C:104 18.55 -11.12 C:44 16.08 -12.56 23 1 -2 24 2 -1 25 3 -1 4 17 1 5 18 1 27 6 -1 7 17 2 8 19 2 9 20 2 26 10 -1 11 12 1 11 22 1 12 23 1 13 24 1 13 26 1 14 17 1 22 14 -1 15 20 1 15 25 1 16 19 1 16 26 1 18 19 1 18 21 2 20 23 1 21 25 1 21 26 1 22 24 1 23 27 1 24 27 1 25 27 1', 'C17H20O7', 336.202, 'A', 'hca09_209_2', 4529, '', '', '1', 1, NULL, NULL),
(17992, '', '(4S,5S,6R,8R,9S,10S)-8-hydroxy-9-(angeloyloxy)eremophil-7(11)-en-6,15;8,12-diolide', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@@:4]23[CH2:3][CH2:2][CH2:1][C@:10]4([H])[C@H:9](O[C:9001](=O)[C:9002]([CH3:9201])=[CH:9003][CH3:9004])[C@:8]1(O)O[C:12](=O)[C:11]([CH3:13])=[C:7]1[C@:6]([H])(O[C:15]2=O)[C@:5]34[CH3:14]', '[H][C@@]23CCC[C@]4([H])[C@H](OC(=O)C(C)=CC)[C@]1(O)OC(=O)C(C)=C1[C@]([H])(OC2=O)[C@]34C', '[H][C@@:43]23[CH2:19][CH2:22][CH2:22][C@:38]4([H])[C@H:74](O[C:166](=O)[C:126]([CH3:21])=[CH:143][CH3:16])[C@:103]1(O)O[C:172](=O)[C:129]([CH3:9])=[C:150]1[C@:83]([H])(O[C:176]2=O)[C@:44]34[CH3:21]', '30 33 H 14.22 -12.66 H 15.49 -10.35 H 16.74 -12.66 C:9004 20.38 -7.28 C:9201 16.74 -6.57 C:13 19.70 -14.69 C:14 15.49 -14.36 O 19.17 -9.37 O 21.51 -12.23 O 13.73 -16.25 O 17.97 -10.12 C:9003 19.17 -6.57 C:2 12.97 -11.50 C:3 12.97 -12.94 C:1 14.22 -10.78 O 16.74 -9.37 O 19.25 -11.08 O 16.34 -15.17 C:9002 17.97 -7.28 C:11 19.25 -13.36 C:9001 17.97 -8.68 C:12 20.10 -12.23 C:15 14.64 -15.17 C:7 17.97 -12.94 C:9 16.74 -10.78 C:4 14.22 -13.65 C:10 15.49 -11.50 C:6 16.74 -13.65 C:8 17.97 -11.50 C:5 15.49 -12.94 26 1 -2 27 2 -1 28 3 -1 4 12 1 5 19 1 6 20 1 30 7 -1 8 21 2 9 22 2 10 23 2 29 11 -1 12 19 2 13 14 1 13 15 1 14 26 1 15 27 1 16 21 1 25 16 -2 17 22 1 17 29 1 18 23 1 18 28 1 19 21 1 20 22 1 20 24 2 23 26 1 24 28 1 24 29 1 25 27 1 25 29 1 26 30 1 27 30 1 28 30 1', '30 33 H 14.22 -12.66 H 15.49 -10.35 H 16.74 -12.66 C 20.38 -7.28 C 16.74 -6.57 C 19.70 -14.69 C 15.49 -14.36 O 19.17 -9.37 O 21.51 -12.23 O 13.73 -16.25 O 17.97 -10.12 C 19.17 -6.57 C 12.97 -11.50 C 12.97 -12.94 C 14.22 -10.78 O 16.74 -9.37 O 19.25 -11.08 O 16.34 -15.17 C 17.97 -7.28 C 19.25 -13.36 C 17.97 -8.68 C 20.10 -12.23 C 14.64 -15.17 C 17.97 -12.94 C 16.74 -10.78 C 14.22 -13.65 C 15.49 -11.50 C 16.74 -13.65 C 17.97 -11.50 C 15.49 -12.94 26 1 -2 27 2 -1 28 3 -1 4 12 1 5 19 1 6 20 1 30 7 -1 8 21 2 9 22 2 10 23 2 29 11 -1 12 19 2 13 14 1 13 15 1 14 26 1 15 27 1 16 21 1 25 16 -2 17 22 1 17 29 1 18 23 1 18 28 1 19 21 1 20 22 1 20 24 2 23 26 1 24 28 1 24 29 1 25 27 1 25 29 1 26 30 1 27 30 1 28 30 1', '30 33 H 14.22 -12.66 H 15.49 -10.35 H 16.74 -12.66 C:16 20.38 -7.28 C:21 16.74 -6.57 C:9 19.70 -14.69 C:21 15.49 -14.36 O 19.17 -9.37 O 21.51 -12.23 O 13.73 -16.25 O 17.97 -10.12 C:143 19.17 -6.57 C:22 12.97 -11.50 C:19 12.97 -12.94 C:22 14.22 -10.78 O 16.74 -9.37 O 19.25 -11.08 O 16.34 -15.17 C:126 17.97 -7.28 C:129 19.25 -13.36 C:166 17.97 -8.68 C:172 20.10 -12.23 C:176 14.64 -15.17 C:150 17.97 -12.94 C:74 16.74 -10.78 C:43 14.22 -13.65 C:38 15.49 -11.50 C:83 16.74 -13.65 C:103 17.97 -11.50 C:44 15.49 -12.94 26 1 -2 27 2 -1 28 3 -1 4 12 1 5 19 1 6 20 1 30 7 -1 8 21 2 9 22 2 10 23 2 29 11 -1 12 19 2 13 14 1 13 15 1 14 26 1 15 27 1 16 21 1 25 16 -2 17 22 1 17 29 1 18 23 1 18 28 1 19 21 1 20 22 1 20 24 2 23 26 1 24 28 1 24 29 1 25 27 1 25 29 1 26 30 1 27 30 1 28 30 1', 'C20H24O7', 376.234, 'C', 'hca09_209_3', 4529, '', '', '1', 1, NULL, NULL),
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(18004, '', '(3β,6β,10β)-3-acetyl-6,10-dihydroxyeremophila-7(11),8-dieno-12,8-lactone', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:3002][C:3001](=O)O[C@H:3]3[CH2:2][CH2:1][C@:10]2(O)[CH:9]=[c:8]1o[c:12](=O)[c:11]([CH3:13])[c:7]1[C@@H:6](O)[C@:5]2([CH3:14])[C@H:4]3[CH3:15]', 'CC(=O)O[C@H]3CC[C@]2(O)C=c1oc(=O)c(C)c1[C@@H](O)[C@]2(C)[C@H]3C', '[CH3:21][C:170](=O)O[C@H:73]3[CH2:27][CH2:31][C@:74]2(O)[CH:112]=[c:148]1o[c:171](=O)[c:124]([CH3:9])[c:148]1[C@@H:68](O)[C@:44]2([CH3:13])[C@H:37]3[CH3:12]', '23 25 C:3002 11.23 -12.47 C:13 21.48 -13.52 C:15 16.09 -13.87 C:14 17.31 -13.17 O 12.45 -10.36 O 23.25 -11.06 O 18.49 -13.87 O 17.31 -8.98 C:9 18.49 -9.65 C:2 14.88 -10.36 C:1 16.09 -9.65 O 13.67 -12.47 O 21.04 -9.93 C:3001 12.45 -11.76 C:11 21.04 -12.19 C:7 19.71 -11.76 C:12 21.87 -11.06 C:8 19.71 -10.36 C:4 16.09 -12.47 C:6 18.49 -12.47 C:3 14.88 -11.76 C:10 17.31 -10.36 C:5 17.31 -11.76 1 14 1 2 15 1 19 3 -1 23 4 -1 5 14 2 6 17 2 20 7 -1 22 8 -1 9 18 2 9 22 1 10 11 1 10 21 1 11 22 1 12 14 1 21 12 -1 13 17 1 13 18 1 15 16 2 15 17 1 16 18 1 16 20 1 19 21 1 19 23 1 20 23 1 22 23 1', '23 25 C 11.23 -12.47 C 21.48 -13.52 C 16.09 -13.87 C 17.31 -13.17 O 12.45 -10.36 O 23.25 -11.06 O 18.49 -13.87 O 17.31 -8.98 C 18.49 -9.65 C 14.88 -10.36 C 16.09 -9.65 O 13.67 -12.47 O 21.04 -9.93 C 12.45 -11.76 C 21.04 -12.19 C 19.71 -11.76 C 21.87 -11.06 C 19.71 -10.36 C 16.09 -12.47 C 18.49 -12.47 C 14.88 -11.76 C 17.31 -10.36 C 17.31 -11.76 1 14 1 2 15 1 19 3 -1 23 4 -1 5 14 2 6 17 2 20 7 -1 22 8 -1 9 18 2 9 22 1 10 11 1 10 21 1 11 22 1 12 14 1 21 12 -1 13 17 1 13 18 1 15 16 2 15 17 1 16 18 1 16 20 1 19 21 1 19 23 1 20 23 1 22 23 1', '23 25 C:21 11.23 -12.47 C:9 21.48 -13.52 C:12 16.09 -13.87 C:13 17.31 -13.17 O 12.45 -10.36 O 23.25 -11.06 O 18.49 -13.87 O 17.31 -8.98 C:112 18.49 -9.65 C:27 14.88 -10.36 C:31 16.09 -9.65 O 13.67 -12.47 O 21.04 -9.93 C:170 12.45 -11.76 C:124 21.04 -12.19 C:148 19.71 -11.76 C:171 21.87 -11.06 C:148 19.71 -10.36 C:37 16.09 -12.47 C:68 18.49 -12.47 C:73 14.88 -11.76 C:74 17.31 -10.36 C:44 17.31 -11.76 1 14 1 2 15 1 19 3 -1 23 4 -1 5 14 2 6 17 2 20 7 -1 22 8 -1 9 18 2 9 22 1 10 11 1 10 21 1 11 22 1 12 14 1 21 12 -1 13 17 1 13 18 1 15 16 2 15 17 1 16 18 1 16 20 1 19 21 1 19 23 1 20 23 1 22 23 1', 'C17H22O6', 322.178, 'D', 'hca09_495_3', 4532, '', '', '1', 1, NULL, NULL),
(18005, '', '(3β,6β,10α)-3-acetyl-6,10-dihydroxyeremophila-7(11),8-dieno-12,8-lactone', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:3002][C:3001](=O)O[C@H:3]3[CH2:2][CH2:1][C@@:10]2(O)[CH:9]=[c:8]1o[c:12](=O)[c:11]([CH3:13])[c:7]1[C@@H:6](O)[C@:5]2([CH3:14])[C@H:4]3[CH3:15]', 'CC(=O)O[C@H]3CC[C@@]2(O)C=c1oc(=O)c(C)c1[C@@H](O)[C@]2(C)[C@H]3C', '[CH3:22][C:170](=O)O[C@H:72]3[CH2:21][CH2:36][C@@:73]2(O)[CH:115]=[c:146]1o[c:171](=O)[c:123]([CH3:9])[c:150]1[C@@H:68](O)[C@:51]2([CH3:14])[C@H:35]3[CH3:10]', '23 25 C:3002 11.23 -12.47 C:13 21.48 -13.52 C:15 16.09 -13.87 C:14 17.31 -13.17 O 12.45 -10.36 O 23.25 -11.06 O 18.49 -13.87 O 17.31 -8.98 C:9 18.49 -9.65 C:2 14.88 -10.36 C:1 16.09 -9.65 O 13.67 -12.47 O 21.04 -9.93 C:3001 12.45 -11.76 C:11 21.04 -12.19 C:7 19.71 -11.76 C:12 21.87 -11.06 C:8 19.71 -10.36 C:4 16.09 -12.47 C:6 18.49 -12.47 C:3 14.88 -11.76 C:10 17.31 -10.36 C:5 17.31 -11.76 1 14 1 2 15 1 19 3 -1 23 4 -1 5 14 2 6 17 2 20 7 -1 22 8 -2 9 18 2 9 22 1 10 11 1 10 21 1 11 22 1 12 14 1 21 12 -1 13 17 1 13 18 1 15 16 2 15 17 1 16 18 1 16 20 1 19 21 1 19 23 1 20 23 1 22 23 1', '23 25 C 11.23 -12.47 C 21.48 -13.52 C 16.09 -13.87 C 17.31 -13.17 O 12.45 -10.36 O 23.25 -11.06 O 18.49 -13.87 O 17.31 -8.98 C 18.49 -9.65 C 14.88 -10.36 C 16.09 -9.65 O 13.67 -12.47 O 21.04 -9.93 C 12.45 -11.76 C 21.04 -12.19 C 19.71 -11.76 C 21.87 -11.06 C 19.71 -10.36 C 16.09 -12.47 C 18.49 -12.47 C 14.88 -11.76 C 17.31 -10.36 C 17.31 -11.76 1 14 1 2 15 1 19 3 -1 23 4 -1 5 14 2 6 17 2 20 7 -1 22 8 -2 9 18 2 9 22 1 10 11 1 10 21 1 11 22 1 12 14 1 21 12 -1 13 17 1 13 18 1 15 16 2 15 17 1 16 18 1 16 20 1 19 21 1 19 23 1 20 23 1 22 23 1', '23 25 C:22 11.23 -12.47 C:9 21.48 -13.52 C:10 16.09 -13.87 C:14 17.31 -13.17 O 12.45 -10.36 O 23.25 -11.06 O 18.49 -13.87 O 17.31 -8.98 C:115 18.49 -9.65 C:21 14.88 -10.36 C:36 16.09 -9.65 O 13.67 -12.47 O 21.04 -9.93 C:170 12.45 -11.76 C:123 21.04 -12.19 C:150 19.71 -11.76 C:171 21.87 -11.06 C:146 19.71 -10.36 C:35 16.09 -12.47 C:68 18.49 -12.47 C:72 14.88 -11.76 C:73 17.31 -10.36 C:51 17.31 -11.76 1 14 1 2 15 1 19 3 -1 23 4 -1 5 14 2 6 17 2 20 7 -1 22 8 -2 9 18 2 9 22 1 10 11 1 10 21 1 11 22 1 12 14 1 21 12 -1 13 17 1 13 18 1 15 16 2 15 17 1 16 18 1 16 20 1 19 21 1 19 23 1 20 23 1 22 23 1', 'C17H22O6', 322.178, 'C', 'hca09_495_4', 4532, '', '', '1', 1, NULL, NULL),
(18006, '', '(3αR,4R,5S,7αS)-2-acetyl-3α,4,5,6,7,7ahexahydro-7α-hydroxy-1H-inden-5-yl', 'Terpenoids', 'Sesquiterpenoids', 'Fukinanes', '[CH3:3002][C:3001](=O)O[C@H:3]2[CH2:2][CH2:1][C@:10]1(O)[CH2:9][C:7]([C:11]([CH3:12])=O)=[CH:6][C@:5]1([CH3:13])[C@H:4]2[CH3:14]', 'CC(=O)O[C@H]2CC[C@]1(O)CC(C(C)=O)=C[C@]1(C)[C@H]2C', '[CH3:21][C:171](=O)O[C@H:73]2[CH2:27][CH2:28][C@:81]1(O)[CH2:42][C:142]([C:197]([CH3:26])=O)=[CH:152][C@:55]1([CH3:13])[C@H:42]2[CH3:13]', '19 20 C:3002 12.13 -12.41 C:12 22.39 -12.26 C:14 16.98 -13.86 C:13 18.20 -13.15 O 13.33 -10.32 O 22.39 -9.84 O 18.20 -8.96 C:6 19.52 -12.18 C:2 15.76 -10.32 C:1 16.98 -9.62 C:9 19.52 -9.89 O 14.55 -12.41 C:3001 13.33 -11.71 C:11 21.72 -11.02 C:7 20.33 -11.02 C:4 16.98 -12.45 C:3 15.76 -11.74 C:5 18.20 -11.74 C:10 18.20 -10.32 1 13 1 2 14 1 16 3 -1 18 4 -1 5 13 2 6 14 2 19 7 -1 8 15 2 8 18 1 9 10 1 9 17 1 10 19 1 11 15 1 11 19 1 12 13 1 17 12 -1 14 15 1 16 17 1 16 18 1 18 19 1', '19 20 C 12.13 -12.41 C 22.39 -12.26 C 16.98 -13.86 C 18.20 -13.15 O 13.33 -10.32 O 22.39 -9.84 O 18.20 -8.96 C 19.52 -12.18 C 15.76 -10.32 C 16.98 -9.62 C 19.52 -9.89 O 14.55 -12.41 C 13.33 -11.71 C 21.72 -11.02 C 20.33 -11.02 C 16.98 -12.45 C 15.76 -11.74 C 18.20 -11.74 C 18.20 -10.32 1 13 1 2 14 1 16 3 -1 18 4 -1 5 13 2 6 14 2 19 7 -1 8 15 2 8 18 1 9 10 1 9 17 1 10 19 1 11 15 1 11 19 1 12 13 1 17 12 -1 14 15 1 16 17 1 16 18 1 18 19 1', '19 20 C:21 12.13 -12.41 C:26 22.39 -12.26 C:13 16.98 -13.86 C:13 18.20 -13.15 O 13.33 -10.32 O 22.39 -9.84 O 18.20 -8.96 C:152 19.52 -12.18 C:27 15.76 -10.32 C:28 16.98 -9.62 C:42 19.52 -9.89 O 14.55 -12.41 C:171 13.33 -11.71 C:197 21.72 -11.02 C:142 20.33 -11.02 C:42 16.98 -12.45 C:73 15.76 -11.74 C:55 18.20 -11.74 C:81 18.20 -10.32 1 13 1 2 14 1 16 3 -1 18 4 -1 5 13 2 6 14 2 19 7 -1 8 15 2 8 18 1 9 10 1 9 17 1 10 19 1 11 15 1 11 19 1 12 13 1 17 12 -1 14 15 1 16 17 1 16 18 1 18 19 1', 'C15H22O4', 266.158, 'C', 'hca09_495_5', 4532, 'pm09_635_8', '', '1', 1, NULL, NULL),
(18007, 'TuberculariolA', '2-[(8R*)-7,8-Dihydro-1,8-dimethylnaphthalen-2-yl]propane-1,2,3-triol', 'Terpenoids', 'Sesquiterpenoids', 'Cacalols', '[CH3:14][c:6]1[c:7]([C:11](O)([CH2:13]O)[CH2:12]O)[cH:8][cH:9][c:10]2[CH:1]=[CH:2][CH2:3][C@H:4]([CH3:15])[c:5]12', 'Cc1c(C(O)(CO)CO)ccc2C=CC[C@H](C)c12', '[CH3:16][c:133]1[c:138]([C:77](O)([CH2:68]O)[CH2:67]O)[cH:124][cH:124][c:133]2[CH:127]=[CH:126][CH2:31][C@H:28]([CH3:18])[c:141]12', '18 19 C:14 16.65 -13.17 C:15 14.22 -13.17 O 20.30 -13.87 O 21.51 -11.77 O 19.09 -10.37 C:2 13.02 -9.67 C:1 14.22 -8.97 C:9 16.65 -8.97 C:8 17.88 -9.67 C:13 19.09 -13.17 C:12 20.30 -11.07 C:3 13.02 -11.07 C:6 16.65 -11.77 C:10 15.43 -9.67 C:7 17.88 -11.07 C:5 15.43 -11.07 C:4 14.22 -11.77 C:11 19.09 -11.77 1 13 1 17 2 -1 3 10 1 4 11 1 5 18 1 6 7 2 6 12 1 7 14 1 8 9 1 8 14 2 9 15 2 10 18 1 11 18 1 12 17 1 13 15 1 13 16 2 14 16 1 15 18 1 16 17 1', '18 19 C 16.65 -13.17 C 14.22 -13.17 O 20.30 -13.87 O 21.51 -11.77 O 19.09 -10.37 C 13.02 -9.67 C 14.22 -8.97 C 16.65 -8.97 C 17.88 -9.67 C 19.09 -13.17 C 20.30 -11.07 C 13.02 -11.07 C 16.65 -11.77 C 15.43 -9.67 C 17.88 -11.07 C 15.43 -11.07 C 14.22 -11.77 C 19.09 -11.77 1 13 1 17 2 -1 3 10 1 4 11 1 5 18 1 6 7 2 6 12 1 7 14 1 8 9 1 8 14 2 9 15 2 10 18 1 11 18 1 12 17 1 13 15 1 13 16 2 14 16 1 15 18 1 16 17 1', '18 19 C:16 16.65 -13.17 C:18 14.22 -13.17 O 20.30 -13.87 O 21.51 -11.77 O 19.09 -10.37 C:126 13.02 -9.67 C:127 14.22 -8.97 C:124 16.65 -8.97 C:124 17.88 -9.67 C:68 19.09 -13.17 C:67 20.30 -11.07 C:31 13.02 -11.07 C:133 16.65 -11.77 C:133 15.43 -9.67 C:138 17.88 -11.07 C:141 15.43 -11.07 C:28 14.22 -11.77 C:77 19.09 -11.77 1 13 1 17 2 -1 3 10 1 4 11 1 5 18 1 6 7 2 6 12 1 7 14 1 8 9 1 8 14 2 9 15 2 10 18 1 11 18 1 12 17 1 13 15 1 13 16 2 14 16 1 15 18 1 16 17 1', 'C15H20O3', 248.159, 'C', 'hca09_1514_1', 4533, '', '', '1', 1, NULL, NULL),
(18008, 'TuberculariolB', '(1R*,2R*,4R*)-1,2,3,4-Tetrahydro-6-(3-hydroxyprop-1-en-2-yl)-4,5-dimethylnaphthalene-1,2-diol', 'Terpenoids', 'Sesquiterpenoids', 'Cacalols', '[CH2:13]=[C:11]([CH2:12]O)[c:7]1[cH:8][cH:9][c:10]2[c:5]([c:6]1[CH3:14])[C@@H:4]([CH3:15])[CH2:3][C@H:2](O)[C@H:1]2O', 'C=C(CO)c1ccc2c(c1C)[C@@H](C)C[C@H](O)[C@H]2O', '[CH2:111]=[C:151]([CH2:65]O)[c:140]1[cH:127][cH:125][c:137]2[c:140]([c:132]1[CH3:20])[C@@H:31]([CH3:14])[CH2:37][C@H:69](O)[C@H:76]2O', '18 19 C:13 19.66 -14.22 C:14 17.23 -14.22 C:15 14.81 -14.22 O 22.07 -12.82 O 12.41 -10.00 O 14.81 -8.61 C:8 18.46 -10.72 C:9 17.23 -10.00 C:12 20.86 -12.12 C:3 13.62 -12.12 C:11 19.66 -12.82 C:6 17.23 -12.82 C:7 18.46 -12.12 C:10 16.02 -10.72 C:5 16.02 -12.12 C:4 14.81 -12.82 C:2 13.62 -10.72 C:1 14.81 -10.00 1 11 2 2 12 1 16 3 -1 4 9 1 17 5 -2 18 6 -1 7 8 1 7 13 2 8 14 2 9 11 1 10 16 1 10 17 1 11 13 1 12 13 1 12 15 2 14 15 1 14 18 1 15 16 1 17 18 1', '18 19 C 19.66 -14.22 C 17.23 -14.22 C 14.81 -14.22 O 22.07 -12.82 O 12.41 -10.00 O 14.81 -8.61 C 18.46 -10.72 C 17.23 -10.00 C 20.86 -12.12 C 13.62 -12.12 C 19.66 -12.82 C 17.23 -12.82 C 18.46 -12.12 C 16.02 -10.72 C 16.02 -12.12 C 14.81 -12.82 C 13.62 -10.72 C 14.81 -10.00 1 11 2 2 12 1 16 3 -1 4 9 1 17 5 -2 18 6 -1 7 8 1 7 13 2 8 14 2 9 11 1 10 16 1 10 17 1 11 13 1 12 13 1 12 15 2 14 15 1 14 18 1 15 16 1 17 18 1', '18 19 C:111 19.66 -14.22 C:20 17.23 -14.22 C:14 14.81 -14.22 O 22.07 -12.82 O 12.41 -10.00 O 14.81 -8.61 C:127 18.46 -10.72 C:125 17.23 -10.00 C:65 20.86 -12.12 C:37 13.62 -12.12 C:151 19.66 -12.82 C:132 17.23 -12.82 C:140 18.46 -12.12 C:137 16.02 -10.72 C:140 16.02 -12.12 C:31 14.81 -12.82 C:69 13.62 -10.72 C:76 14.81 -10.00 1 11 2 2 12 1 16 3 -1 4 9 1 17 5 -2 18 6 -1 7 8 1 7 13 2 8 14 2 9 11 1 10 16 1 10 17 1 11 13 1 12 13 1 12 15 2 14 15 1 14 18 1 15 16 1 17 18 1', 'C15H20O3', 248.159, 'M', 'hca09_1514_2', 4533, '', '', '1', 1, NULL, NULL),
(18009, 'TuberculariolC', '(1R*,2R*,3R*,4αS*,5R*)-Octahydro-3-(3-hydroxyprop-1-en-2-yl)-4α,5-dimethylnaphthalene-1,2,8α(1H)-triol', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@@:7]2([C:11](=[CH2:13])[CH2:12]O)[CH2:6][C@:5]1([CH3:14])[C@@H:4]([CH3:15])[CH2:3][CH2:2][CH2:1][C:10]1(O)[C@@H:9](O)[C@H:8]2O', '[H][C@@]2(C(=C)CO)C[C@]1(C)[C@@H](C)CCCC1(O)[C@@H](O)[C@H]2O', '[H][C@@:39]2([C:152](=[CH2:109])[CH2:65]O)[CH2:39][C@:39]1([CH3:14])[C@@H:35]([CH3:13])[CH2:30][CH2:20][CH2:31][C:75]1(O)[C@@H:78](O)[C@H:71]2O', '20 21 H 17.90 -13.17 C:13 19.10 -14.29 C:15 14.20 -14.29 C:14 15.43 -13.58 O 21.55 -12.87 O 19.14 -10.05 O 16.65 -8.59 O 15.43 -9.32 C:12 20.32 -12.16 C:2 12.99 -10.74 C:3 12.99 -12.16 C:1 14.20 -10.01 C:6 16.65 -12.87 C:11 19.10 -12.87 C:4 14.20 -12.87 C:8 17.90 -10.74 C:9 16.65 -10.01 C:7 17.90 -12.16 C:5 15.43 -12.16 C:10 15.43 -10.74 18 1 -1 2 14 2 15 3 -1 19 4 -1 5 9 1 16 6 -1 17 7 -1 8 20 1 9 14 1 10 11 1 10 12 1 11 15 1 12 20 1 13 18 1 13 19 1 14 18 1 15 19 1 16 17 1 16 18 1 17 20 1 19 20 1', '20 21 H 17.90 -13.17 C 19.10 -14.29 C 14.20 -14.29 C 15.43 -13.58 O 21.55 -12.87 O 19.14 -10.05 O 16.65 -8.59 O 15.43 -9.32 C 20.32 -12.16 C 12.99 -10.74 C 12.99 -12.16 C 14.20 -10.01 C 16.65 -12.87 C 19.10 -12.87 C 14.20 -12.87 C 17.90 -10.74 C 16.65 -10.01 C 17.90 -12.16 C 15.43 -12.16 C 15.43 -10.74 18 1 -1 2 14 2 15 3 -1 19 4 -1 5 9 1 16 6 -1 17 7 -1 8 20 1 9 14 1 10 11 1 10 12 1 11 15 1 12 20 1 13 18 1 13 19 1 14 18 1 15 19 1 16 17 1 16 18 1 17 20 1 19 20 1', '20 21 H 17.90 -13.17 C:109 19.10 -14.29 C:13 14.20 -14.29 C:14 15.43 -13.58 O 21.55 -12.87 O 19.14 -10.05 O 16.65 -8.59 O 15.43 -9.32 C:65 20.32 -12.16 C:20 12.99 -10.74 C:30 12.99 -12.16 C:31 14.20 -10.01 C:39 16.65 -12.87 C:152 19.10 -12.87 C:35 14.20 -12.87 C:71 17.90 -10.74 C:78 16.65 -10.01 C:39 17.90 -12.16 C:39 15.43 -12.16 C:75 15.43 -10.74 18 1 -1 2 14 2 15 3 -1 19 4 -1 5 9 1 16 6 -1 17 7 -1 8 20 1 9 14 1 10 11 1 10 12 1 11 15 1 12 20 1 13 18 1 13 19 1 14 18 1 15 19 1 16 17 1 16 18 1 17 20 1 19 20 1', 'C15H26O4', 270.166, 'M', 'hca09_1514_3', 4533, '', '', '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
(18010, 'Fukinoside-A-potassium', '', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@@:10]13[CH2:9][C:8](=O)[C:7](=[C:11]([CH3:13])[CH3:12])[CH2:6][C@:5]1([CH3:14])[C@@H:4]([CH3:15])[CH2:3][C@@H:2](O[C@@H:101]2O[C@H:105]([CH2:106]OS(=O)(=O)O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:1]3', '[H][C@@]13CC(=O)C(=C(C)C)C[C@]1(C)[C@@H](C)C[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C3', '[H][C@@:44]13[CH2:45][C:208](=O)[C:132](=[C:142]([CH3:22])[CH3:23])[CH2:41][C@:38]1([CH3:21])[C@@H:32]([CH3:17])[CH2:37][C@@H:75](O[C@@H:103]2O[C@H:76]([CH2:68]OS(=O)(=O)O)[C@@H:71](O)[C@H:78](O)[C@H:75]2O)[CH2:35]3', '33 35 H 20.26 -10.67 C:13 23.92 -15.33 C:12 25.14 -13.20 C:15 19.03 -15.33 C:14 20.26 -14.62 O 23.89 -11.08 O 10.53 -7.57 O 9.32 -9.67 O 14.15 -15.28 O 11.74 -13.89 O 16.59 -13.89 O 9.32 -8.27 C:106 11.74 -11.08 C:3 17.79 -13.20 C:9 21.50 -11.08 C:6 21.50 -13.94 C:1 19.03 -11.08 O 11.74 -9.67 O 16.59 -11.08 O 14.15 -11.08 C:11 23.92 -13.94 C:8 22.70 -11.79 C:7 22.70 -13.20 C:4 19.03 -13.94 C:2 17.79 -11.79 C:103 14.15 -13.89 C:104 12.94 -13.17 C:102 15.37 -13.17 C:105 12.94 -11.79 C:101 15.37 -11.79 C:10 20.26 -11.79 C:5 20.26 -13.20 S 10.53 -8.97 31 1 -1 2 21 1 3 21 1 24 4 -1 32 5 -1 6 22 2 7 33 2 8 33 2 26 9 -1 27 10 -2 28 11 -2 12 33 1 13 18 1 29 13 -1 14 24 1 14 25 1 15 22 1 15 31 1 16 23 1 16 32 1 17 25 1 17 31 1 18 33 1 25 19 -1 30 19 -1 20 29 1 20 30 1 21 23 2 22 23 1 24 32 1 26 27 1 26 28 1 27 29 1 28 30 1 31 32 1', '33 35 H 20.26 -10.67 C 23.92 -15.33 C 25.14 -13.20 C 19.03 -15.33 C 20.26 -14.62 O 23.89 -11.08 O 10.53 -7.57 O 9.32 -9.67 O 14.15 -15.28 O 11.74 -13.89 O 16.59 -13.89 O 9.32 -8.27 C 11.74 -11.08 C 17.79 -13.20 C 21.50 -11.08 C 21.50 -13.94 C 19.03 -11.08 O 11.74 -9.67 O 16.59 -11.08 O 14.15 -11.08 C 23.92 -13.94 C 22.70 -11.79 C 22.70 -13.20 C 19.03 -13.94 C 17.79 -11.79 C 14.15 -13.89 C 12.94 -13.17 C 15.37 -13.17 C 12.94 -11.79 C 15.37 -11.79 C 20.26 -11.79 C 20.26 -13.20 S 10.53 -8.97 31 1 -1 2 21 1 3 21 1 24 4 -1 32 5 -1 6 22 2 7 33 2 8 33 2 26 9 -1 27 10 -2 28 11 -2 12 33 1 13 18 1 29 13 -1 14 24 1 14 25 1 15 22 1 15 31 1 16 23 1 16 32 1 17 25 1 17 31 1 18 33 1 25 19 -1 30 19 -1 20 29 1 20 30 1 21 23 2 22 23 1 24 32 1 26 27 1 26 28 1 27 29 1 28 30 1 31 32 1', '33 35 H 20.26 -10.67 C:22 23.92 -15.33 C:23 25.14 -13.20 C:17 19.03 -15.33 C:21 20.26 -14.62 O 23.89 -11.08 O 10.53 -7.57 O 9.32 -9.67 O 14.15 -15.28 O 11.74 -13.89 O 16.59 -13.89 O 9.32 -8.27 C:68 11.74 -11.08 C:37 17.79 -13.20 C:45 21.50 -11.08 C:41 21.50 -13.94 C:35 19.03 -11.08 O 11.74 -9.67 O 16.59 -11.08 O 14.15 -11.08 C:142 23.92 -13.94 C:208 22.70 -11.79 C:132 22.70 -13.20 C:32 19.03 -13.94 C:75 17.79 -11.79 C:78 14.15 -13.89 C:71 12.94 -13.17 C:75 15.37 -13.17 C:76 12.94 -11.79 C:103 15.37 -11.79 C:44 20.26 -11.79 C:38 20.26 -13.20 S 10.53 -8.97 31 1 -1 2 21 1 3 21 1 24 4 -1 32 5 -1 6 22 2 7 33 2 8 33 2 26 9 -1 27 10 -2 28 11 -2 12 33 1 13 18 1 29 13 -1 14 24 1 14 25 1 15 22 1 15 31 1 16 23 1 16 32 1 17 25 1 17 31 1 18 33 1 25 19 -1 30 19 -1 20 29 1 20 30 1 21 23 2 22 23 1 24 32 1 26 27 1 26 28 1 27 29 1 28 30 1 31 32 1', 'C21H34O10S', 478.293, 'M', 'hr06_2335_1', 4534, '', '', '1', 1, NULL, NULL),
(18011, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@@:10]13[CH2:9][C:8](=O)[C:7](=[C:11]([CH3:13])[CH3:12])[CH2:6][C@:5]1([CH3:14])[C@@H:4]([CH3:15])[CH2:3][C@@H:2](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:1]3', '[H][C@@]13CC(=O)C(=C(C)C)C[C@]1(C)[C@@H](C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3', '[H][C@@:44]13[CH2:45][C:208](=O)[C:132](=[C:142]([CH3:22])[CH3:23])[CH2:41][C@:38]1([CH3:21])[C@@H:32]([CH3:17])[CH2:37][C@@H:74](O[C@@H:102]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O)[CH2:35]3', '29 31 H 19.09 -9.60 C:13 22.74 -14.26 C:12 23.96 -12.13 C:15 17.86 -14.26 C:14 19.09 -13.55 O 22.71 -10.01 O 10.56 -8.61 O 12.97 -14.21 O 10.56 -12.82 O 15.41 -12.82 C:106 10.56 -10.01 C:3 16.61 -12.13 C:9 20.33 -10.01 C:6 20.33 -12.87 C:1 17.86 -10.01 O 15.41 -10.01 O 12.97 -10.01 C:11 22.74 -12.87 C:8 21.53 -10.72 C:7 21.53 -12.13 C:4 17.86 -12.87 C:2 16.61 -10.72 C:103 12.97 -12.82 C:104 11.76 -12.10 C:102 14.19 -12.10 C:105 11.76 -10.72 C:101 14.19 -10.72 C:10 19.09 -10.72 C:5 19.09 -12.13 28 1 -1 2 18 1 3 18 1 21 4 -1 29 5 -1 6 19 2 7 11 1 23 8 -1 24 9 -2 25 10 -2 26 11 -1 12 21 1 12 22 1 13 19 1 13 28 1 14 20 1 14 29 1 15 22 1 15 28 1 22 16 -1 27 16 -1 17 26 1 17 27 1 18 20 2 19 20 1 21 29 1 23 24 1 23 25 1 24 26 1 25 27 1 28 29 1', '29 31 H 19.09 -9.60 C 22.74 -14.26 C 23.96 -12.13 C 17.86 -14.26 C 19.09 -13.55 O 22.71 -10.01 O 10.56 -8.61 O 12.97 -14.21 O 10.56 -12.82 O 15.41 -12.82 C 10.56 -10.01 C 16.61 -12.13 C 20.33 -10.01 C 20.33 -12.87 C 17.86 -10.01 O 15.41 -10.01 O 12.97 -10.01 C 22.74 -12.87 C 21.53 -10.72 C 21.53 -12.13 C 17.86 -12.87 C 16.61 -10.72 C 12.97 -12.82 C 11.76 -12.10 C 14.19 -12.10 C 11.76 -10.72 C 14.19 -10.72 C 19.09 -10.72 C 19.09 -12.13 28 1 -1 2 18 1 3 18 1 21 4 -1 29 5 -1 6 19 2 7 11 1 23 8 -1 24 9 -2 25 10 -2 26 11 -1 12 21 1 12 22 1 13 19 1 13 28 1 14 20 1 14 29 1 15 22 1 15 28 1 22 16 -1 27 16 -1 17 26 1 17 27 1 18 20 2 19 20 1 21 29 1 23 24 1 23 25 1 24 26 1 25 27 1 28 29 1', '29 31 H 19.09 -9.60 C:22 22.74 -14.26 C:23 23.96 -12.13 C:17 17.86 -14.26 C:21 19.09 -13.55 O 22.71 -10.01 O 10.56 -8.61 O 12.97 -14.21 O 10.56 -12.82 O 15.41 -12.82 C:63 10.56 -10.01 C:37 16.61 -12.13 C:45 20.33 -10.01 C:41 20.33 -12.87 C:35 17.86 -10.01 O 15.41 -10.01 O 12.97 -10.01 C:142 22.74 -12.87 C:208 21.53 -10.72 C:132 21.53 -12.13 C:32 17.86 -12.87 C:74 16.61 -10.72 C:78 12.97 -12.82 C:72 11.76 -12.10 C:75 14.19 -12.10 C:78 11.76 -10.72 C:102 14.19 -10.72 C:44 19.09 -10.72 C:38 19.09 -12.13 28 1 -1 2 18 1 3 18 1 21 4 -1 29 5 -1 6 19 2 7 11 1 23 8 -1 24 9 -2 25 10 -2 26 11 -1 12 21 1 12 22 1 13 19 1 13 28 1 14 20 1 14 29 1 15 22 1 15 28 1 22 16 -1 27 16 -1 17 26 1 17 27 1 18 20 2 19 20 1 21 29 1 23 24 1 23 25 1 24 26 1 25 27 1 28 29 1', 'C21H34O7', 398.228, 'M', 'hr06_2335_1a', 4534, '', '', '1', 1, NULL, NULL),
(18012, '2β-Hydroxyfukinone', '', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[H][C@@:10]12[CH2:9][C:8](=O)[C:7](=[C:11]([CH3:12])[CH3:13])[CH2:6][C@:5]1([CH3:14])[C@@H:4]([CH3:15])[CH2:3][C@@H:2](O)[CH2:1]2', '[H][C@@]12CC(=O)C(=C(C)C)C[C@]1(C)[C@@H](C)C[C@@H](O)C2', '[H][C@@:43]12[CH2:44][C:205](=O)[C:131](=[C:141]([CH3:23])[CH3:22])[CH2:40][C@:36]1([CH3:21])[C@@H:31]([CH3:16])[CH2:40][C@@H:66](O)[CH2:36]2', '18 19 H 16.63 -9.10 C:12 21.51 -11.63 C:13 20.28 -13.76 C:15 15.40 -13.76 C:14 16.63 -13.05 O 20.25 -9.51 O 12.95 -9.51 C:9 17.87 -9.51 C:6 17.87 -12.37 C:3 14.15 -11.63 C:1 15.40 -9.51 C:11 20.28 -12.37 C:8 19.07 -10.22 C:7 19.07 -11.63 C:4 15.40 -12.37 C:2 14.15 -10.22 C:10 16.63 -10.22 C:5 16.63 -11.63 17 1 -1 2 12 1 3 12 1 15 4 -1 18 5 -1 6 13 2 16 7 -1 8 13 1 8 17 1 9 14 1 9 18 1 10 15 1 10 16 1 11 16 1 11 17 1 12 14 2 13 14 1 15 18 1 17 18 1', '18 19 H 16.63 -9.10 C 21.51 -11.63 C 20.28 -13.76 C 15.40 -13.76 C 16.63 -13.05 O 20.25 -9.51 O 12.95 -9.51 C 17.87 -9.51 C 17.87 -12.37 C 14.15 -11.63 C 15.40 -9.51 C 20.28 -12.37 C 19.07 -10.22 C 19.07 -11.63 C 15.40 -12.37 C 14.15 -10.22 C 16.63 -10.22 C 16.63 -11.63 17 1 -1 2 12 1 3 12 1 15 4 -1 18 5 -1 6 13 2 16 7 -1 8 13 1 8 17 1 9 14 1 9 18 1 10 15 1 10 16 1 11 16 1 11 17 1 12 14 2 13 14 1 15 18 1 17 18 1', '18 19 H 16.63 -9.10 C:23 21.51 -11.63 C:22 20.28 -13.76 C:16 15.40 -13.76 C:21 16.63 -13.05 O 20.25 -9.51 O 12.95 -9.51 C:44 17.87 -9.51 C:40 17.87 -12.37 C:40 14.15 -11.63 C:36 15.40 -9.51 C:141 20.28 -12.37 C:205 19.07 -10.22 C:131 19.07 -11.63 C:31 15.40 -12.37 C:66 14.15 -10.22 C:43 16.63 -10.22 C:36 16.63 -11.63 17 1 -1 2 12 1 3 12 1 15 4 -1 18 5 -1 6 13 2 16 7 -1 8 13 1 8 17 1 9 14 1 9 18 1 10 15 1 10 16 1 11 16 1 11 17 1 12 14 2 13 14 1 15 18 1 17 18 1', 'C15H24O2', 236.167, 'C', 'hr06_2335_2', 4534, '', '', '1', 1, NULL, NULL),
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