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
(8843, '', 'Ursan-20-ene-3b,22a-diol', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@@:17]3([CH3:28])[C@@H:22](O)[CH:21]=[C:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]23[H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]1(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CC[C@@]3(C)[C@@H](O)C=C(C)[C@H](C)[C@@]23[H])[C@@]4(C)CC[C@H](O)[C@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:34][C@:41]1([CH3:15])[C@:51]([H])([CH2:22][CH2:28][C@:39]2([H])[C@@:42]1([CH3:16])[CH2:27][CH2:30][C@@:39]3([CH3:18])[C@@H:74](O)[CH:122]=[C:146]([CH3:22])[C@H:37]([CH3:23])[C@@:41]23[H])[C@@:37]4([CH3:17])[CH2:39][CH2:28][C@H:79](O)[C@:38]5([CH3:28])[CH3:16]', '36 40 H 13.10 -15.19 H 14.32 -12.98 H 16.76 -9.14 H 18.00 -11.04 C:30 19.24 -6.26 C:29 16.76 -7.68 C:23 12.69 -15.96 C:24 10.94 -15.98 C:28 19.24 -9.11 C:25 13.10 -11.25 C:26 15.56 -11.25 C:27 16.76 -13.36 O 21.71 -10.50 O 9.42 -14.76 C:21 20.50 -8.39 C:2 10.63 -12.68 C:11 14.32 -10.53 C:12 15.56 -9.81 C:6 14.32 -14.80 C:16 19.24 -11.97 C:1 11.87 -11.97 C:7 15.56 -14.08 C:15 18.00 -12.68 C:20 19.24 -7.68 C:22 20.50 -9.81 C:19 18.00 -8.39 C:3 10.63 -14.08 C:4 11.87 -14.80 C:5 13.10 -14.08 C:9 14.32 -11.97 C:13 16.76 -10.53 C:17 19.24 -10.53 C:10 13.10 -12.68 C:8 15.56 -12.68 C:14 16.76 -11.97 C:18 18.00 -9.81 29 1 -2 30 2 -2 31 3 -2 36 4 -1 5 24 1 26 6 -1 28 7 -2 28 8 -1 32 9 -1 33 10 -1 34 11 -1 35 12 -2 25 13 -2 27 14 -1 15 24 2 15 25 1 16 21 1 16 27 1 17 18 1 17 30 1 18 31 1 19 22 1 19 29 1 20 23 1 20 32 1 21 33 1 22 34 1 23 35 1 24 26 1 25 32 1 26 36 1 27 28 1 28 29 1 29 33 1 30 33 1 30 34 1 31 35 1 31 36 1 32 36 1 34 35 1', '36 40 H 13.10 -15.19 H 14.32 -12.98 H 16.76 -9.14 H 18.00 -11.04 C 19.24 -6.26 C 16.76 -7.68 C 12.69 -15.96 C 10.94 -15.98 C 19.24 -9.11 C 13.10 -11.25 C 15.56 -11.25 C 16.76 -13.36 O 21.71 -10.50 O 9.42 -14.76 C 20.50 -8.39 C 10.63 -12.68 C 14.32 -10.53 C 15.56 -9.81 C 14.32 -14.80 C 19.24 -11.97 C 11.87 -11.97 C 15.56 -14.08 C 18.00 -12.68 C 19.24 -7.68 C 20.50 -9.81 C 18.00 -8.39 C 10.63 -14.08 C 11.87 -14.80 C 13.10 -14.08 C 14.32 -11.97 C 16.76 -10.53 C 19.24 -10.53 C 13.10 -12.68 C 15.56 -12.68 C 16.76 -11.97 C 18.00 -9.81 29 1 -2 30 2 -2 31 3 -2 36 4 -1 5 24 1 26 6 -1 28 7 -2 28 8 -1 32 9 -1 33 10 -1 34 11 -1 35 12 -2 25 13 -2 27 14 -1 15 24 2 15 25 1 16 21 1 16 27 1 17 18 1 17 30 1 18 31 1 19 22 1 19 29 1 20 23 1 20 32 1 21 33 1 22 34 1 23 35 1 24 26 1 25 32 1 26 36 1 27 28 1 28 29 1 29 33 1 30 33 1 30 34 1 31 35 1 31 36 1 32 36 1 34 35 1', '36 40 H 13.10 -15.19 H 14.32 -12.98 H 16.76 -9.14 H 18.00 -11.04 C:22 19.24 -6.26 C:23 16.76 -7.68 C:28 12.69 -15.96 C:16 10.94 -15.98 C:18 19.24 -9.11 C:17 13.10 -11.25 C:15 15.56 -11.25 C:16 16.76 -13.36 O 21.71 -10.50 O 9.42 -14.76 C:122 20.50 -8.39 C:28 10.63 -12.68 C:22 14.32 -10.53 C:28 15.56 -9.81 C:18 14.32 -14.80 C:30 19.24 -11.97 C:39 11.87 -11.97 C:34 15.56 -14.08 C:27 18.00 -12.68 C:146 19.24 -7.68 C:74 20.50 -9.81 C:37 18.00 -8.39 C:79 10.63 -14.08 C:38 11.87 -14.80 C:55 13.10 -14.08 C:51 14.32 -11.97 C:39 16.76 -10.53 C:39 19.24 -10.53 C:37 13.10 -12.68 C:41 15.56 -12.68 C:42 16.76 -11.97 C:41 18.00 -9.81 29 1 -2 30 2 -2 31 3 -2 36 4 -1 5 24 1 26 6 -1 28 7 -2 28 8 -1 32 9 -1 33 10 -1 34 11 -1 35 12 -2 25 13 -2 27 14 -1 15 24 2 15 25 1 16 21 1 16 27 1 17 18 1 17 30 1 18 31 1 19 22 1 19 29 1 20 23 1 20 32 1 21 33 1 22 34 1 23 35 1 24 26 1 25 32 1 26 36 1 27 28 1 28 29 1 29 33 1 30 33 1 30 34 1 31 35 1 31 36 1 32 36 1 34 35 1', 'C30H50O2', 442.352, 'C', 'pm06_764_3', 2415, '', '', '1', 23, NULL, NULL),
(8844, '', '4E,10E-3b,11b-dihydroxygermacra-4(5),10(1)-dien-12,6a-olide', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:15])[C@@H:3](O)[CH2:2][CH:1]=[C:10]([CH3:14])[CH2:9][CH2:8][C@@:7]1([H])[C@@:11]([CH3:13])(O)[C:12](=O)O2', '[H][C@@]12C=C(C)[C@@H](O)CC=C(C)CC[C@@]1([H])[C@@](C)(O)C(=O)O2', '[H][C@@:80]12[CH:124]=[C:142]([CH3:11])[C@@H:78](O)[CH2:35][CH:125]=[C:138]([CH3:16])[CH2:41][CH2:23][C@@:56]1([H])[C@@:75]([CH3:21])(O)[C:178](=O)O2', '21 22 H 15.88 -10.59 H 16.80 -10.59 C:14 16.30 -6.99 C:15 12.31 -11.62 C:13 18.42 -13.98 O 16.30 -15.25 O 11.34 -8.76 O 18.84 -12.64 C:1 15.02 -9.06 C:5 14.69 -10.46 C:9 17.58 -9.06 C:2 13.82 -8.24 C:8 17.90 -10.44 O 15.13 -12.95 C:10 16.30 -8.43 C:4 13.16 -10.46 C:12 16.30 -13.81 C:3 12.69 -9.13 C:6 15.59 -11.58 C:11 17.47 -12.95 C:7 17.01 -11.58 19 1 -1 21 2 -2 3 15 1 4 16 1 20 5 -2 6 17 2 18 7 -1 20 8 -1 9 12 1 9 15 2 10 16 2 10 19 1 11 13 1 11 15 1 12 18 1 13 21 1 14 17 1 14 19 1 16 18 1 17 20 1 19 21 1 20 21 1', '21 22 H 15.88 -10.59 H 16.80 -10.59 C 16.30 -6.99 C 12.31 -11.62 C 18.42 -13.98 O 16.30 -15.25 O 11.34 -8.76 O 18.84 -12.64 C 15.02 -9.06 C 14.69 -10.46 C 17.58 -9.06 C 13.82 -8.24 C 17.90 -10.44 O 15.13 -12.95 C 16.30 -8.43 C 13.16 -10.46 C 16.30 -13.81 C 12.69 -9.13 C 15.59 -11.58 C 17.47 -12.95 C 17.01 -11.58 19 1 -1 21 2 -2 3 15 1 4 16 1 20 5 -2 6 17 2 18 7 -1 20 8 -1 9 12 1 9 15 2 10 16 2 10 19 1 11 13 1 11 15 1 12 18 1 13 21 1 14 17 1 14 19 1 16 18 1 17 20 1 19 21 1 20 21 1', '21 22 H 15.88 -10.59 H 16.80 -10.59 C:16 16.30 -6.99 C:11 12.31 -11.62 C:21 18.42 -13.98 O 16.30 -15.25 O 11.34 -8.76 O 18.84 -12.64 C:125 15.02 -9.06 C:124 14.69 -10.46 C:41 17.58 -9.06 C:35 13.82 -8.24 C:23 17.90 -10.44 O 15.13 -12.95 C:138 16.30 -8.43 C:142 13.16 -10.46 C:178 16.30 -13.81 C:78 12.69 -9.13 C:80 15.59 -11.58 C:75 17.47 -12.95 C:56 17.01 -11.58 19 1 -1 21 2 -2 3 15 1 4 16 1 20 5 -2 6 17 2 18 7 -1 20 8 -1 9 12 1 9 15 2 10 16 2 10 19 1 11 13 1 11 15 1 12 18 1 13 21 1 14 17 1 14 19 1 16 18 1 17 20 1 19 21 1 20 21 1', 'C15H22O4', 266.174, 'C', 'pm06_764_4', 2415, '', '', '1', 23, NULL, NULL),
(8845, '', '4E-1b-Hydroperoxy-3b,11b-dihydroxygermacra-4(5),10(14)-dien-12,6a-olide', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:15])[C@@H:3](O)[CH2:2][C@@H:1](OO)[C:10](=[CH2:14])[CH2:9][CH2:8][C@@:7]1([H])[C@@:11]([CH3:13])(O)[C:12](=O)O2', '[H][C@@]12C=C(C)[C@@H](O)C[C@@H](OO)C(=C)CC[C@@]1([H])[C@@](C)(O)C(=O)O2', '[H][C@@:79]12[CH:122]=[C:147]([CH3:11])[C@@H:75](O)[CH2:37][C@@H:88](OO)[C:147](=[CH2:113])[CH2:49][CH2:24][C@@:56]1([H])[C@@:74]([CH3:21])(O)[C:177](=O)O2', '23 24 H 16.34 -10.60 H 17.27 -10.60 C:14 16.77 -7.00 C:15 12.77 -11.63 C:13 18.89 -13.99 O 16.77 -15.27 O 14.79 -6.75 O 11.80 -8.77 O 19.31 -12.65 C:5 15.15 -10.47 C:9 18.05 -9.07 C:8 18.37 -10.45 C:2 14.28 -8.25 O 15.81 -7.71 O 15.59 -12.96 C:10 16.77 -8.44 C:4 13.62 -10.47 C:12 16.77 -13.82 C:3 13.15 -9.14 C:1 15.48 -9.07 C:6 16.05 -11.59 C:7 17.48 -11.59 C:11 17.94 -12.96 21 1 -1 22 2 -2 3 16 2 4 17 1 23 5 -2 6 18 2 7 14 1 19 8 -1 23 9 -1 10 17 2 10 21 1 11 12 1 11 16 1 12 22 1 13 19 1 13 20 1 20 14 -1 15 18 1 15 21 1 16 20 1 17 19 1 18 23 1 21 22 1 22 23 1', '23 24 H 16.34 -10.60 H 17.27 -10.60 C 16.77 -7.00 C 12.77 -11.63 C 18.89 -13.99 O 16.77 -15.27 O 14.79 -6.75 O 11.80 -8.77 O 19.31 -12.65 C 15.15 -10.47 C 18.05 -9.07 C 18.37 -10.45 C 14.28 -8.25 O 15.81 -7.71 O 15.59 -12.96 C 16.77 -8.44 C 13.62 -10.47 C 16.77 -13.82 C 13.15 -9.14 C 15.48 -9.07 C 16.05 -11.59 C 17.48 -11.59 C 17.94 -12.96 21 1 -1 22 2 -2 3 16 2 4 17 1 23 5 -2 6 18 2 7 14 1 19 8 -1 23 9 -1 10 17 2 10 21 1 11 12 1 11 16 1 12 22 1 13 19 1 13 20 1 20 14 -1 15 18 1 15 21 1 16 20 1 17 19 1 18 23 1 21 22 1 22 23 1', '23 24 H 16.34 -10.60 H 17.27 -10.60 C:113 16.77 -7.00 C:11 12.77 -11.63 C:21 18.89 -13.99 O 16.77 -15.27 O 14.79 -6.75 O 11.80 -8.77 O 19.31 -12.65 C:122 15.15 -10.47 C:49 18.05 -9.07 C:24 18.37 -10.45 C:37 14.28 -8.25 O 15.81 -7.71 O 15.59 -12.96 C:147 16.77 -8.44 C:147 13.62 -10.47 C:177 16.77 -13.82 C:75 13.15 -9.14 C:88 15.48 -9.07 C:79 16.05 -11.59 C:56 17.48 -11.59 C:74 17.94 -12.96 21 1 -1 22 2 -2 3 16 2 4 17 1 23 5 -2 6 18 2 7 14 1 19 8 -1 23 9 -1 10 17 2 10 21 1 11 12 1 11 16 1 12 22 1 13 19 1 13 20 1 20 14 -1 15 18 1 15 21 1 16 20 1 17 19 1 18 23 1 21 22 1 22 23 1', 'C15H22O6', 298.173, 'C', 'pm06_764_5', 2415, '', '', '1', 23, NULL, NULL),
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(8861, 'Pterodontoside A ', '1b-(b-D-glucopyranosyloxy)-4aH-eudesma-5,11(13)-dien-12-oic acid', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH2:13]=[C:11]([C:12](=O)O)[C@H:7]3[CH:6]=[C:5]2[C@@H:4]([CH3:15])[CH2:3][CH2:2][C@@H:1](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[C@:10]2([CH3:14])[CH2:9][CH2:8]3', 'C=C(C(=O)O)[C@H]3C=C2[C@@H](C)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]2(C)CC3', '[CH2:123]=[C:148]([C:170](=O)O)[C@H:9999]3[CH:126]=[C:148]2[C@@H:39]([CH3:23])[CH2:30][CH2:23][C@@H:86](O[C@@H:102]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)[C@:40]2([CH3:22])[CH2:38][CH2:27]3', '29 31 C:13 19.82 -16.03 C:15 14.96 -16.03 C:14 16.17 -11.11 O 21.02 -12.57 O 8.89 -9.81 O 22.20 -14.63 O 12.48 -6.28 O 10.11 -7.69 O 14.96 -7.63 C:6 17.38 -14.63 C:106 10.11 -10.49 C:3 13.74 -13.93 C:8 18.62 -12.52 C:2 13.74 -12.52 C:9 17.38 -11.81 O 12.54 -10.49 O 14.96 -10.43 C:12 21.02 -13.93 C:11 19.82 -14.63 C:5 16.17 -13.93 C:4 14.96 -14.63 C:7 18.62 -13.93 C:103 12.54 -7.69 C:104 11.31 -8.38 C:102 13.74 -8.38 C:105 11.31 -9.81 C:1 14.96 -11.81 C:101 13.74 -9.74 C:10 16.17 -12.52 1 19 2 21 2 -1 29 3 -1 4 18 2 5 11 1 6 18 1 23 7 -2 24 8 -1 25 9 -1 10 20 2 10 22 1 26 11 -2 12 14 1 12 21 1 13 15 1 13 22 1 14 27 1 15 29 1 16 26 1 16 28 1 27 17 -1 28 17 -2 18 19 1 22 19 -1 20 21 1 20 29 1 23 24 1 23 25 1 24 26 1 25 28 1 27 29 1', '29 31 C 19.82 -16.03 C 14.96 -16.03 C 16.17 -11.11 O 21.02 -12.57 O 8.89 -9.81 O 22.20 -14.63 O 12.48 -6.28 O 10.11 -7.69 O 14.96 -7.63 C 17.38 -14.63 C 10.11 -10.49 C 13.74 -13.93 C 18.62 -12.52 C 13.74 -12.52 C 17.38 -11.81 O 12.54 -10.49 O 14.96 -10.43 C 21.02 -13.93 C 19.82 -14.63 C 16.17 -13.93 C 14.96 -14.63 C 18.62 -13.93 C 12.54 -7.69 C 11.31 -8.38 C 13.74 -8.38 C 11.31 -9.81 C 14.96 -11.81 C 13.74 -9.74 C 16.17 -12.52 1 19 2 21 2 -1 29 3 -1 4 18 2 5 11 1 6 18 1 23 7 -2 24 8 -1 25 9 -1 10 20 2 10 22 1 26 11 -2 12 14 1 12 21 1 13 15 1 13 22 1 14 27 1 15 29 1 16 26 1 16 28 1 27 17 -1 28 17 -2 18 19 1 22 19 -1 20 21 1 20 29 1 23 24 1 23 25 1 24 26 1 25 28 1 27 29 1', '29 31 C:123 19.82 -16.03 C:23 14.96 -16.03 C:22 16.17 -11.11 O 21.02 -12.57 O 8.89 -9.81 O 22.20 -14.63 O 12.48 -6.28 O 10.11 -7.69 O 14.96 -7.63 C:126 17.38 -14.63 C:63 10.11 -10.49 C:30 13.74 -13.93 C:27 18.62 -12.52 C:23 13.74 -12.52 C:38 17.38 -11.81 O 12.54 -10.49 O 14.96 -10.43 C:170 21.02 -13.93 C:148 19.82 -14.63 C:148 16.17 -13.93 C:39 14.96 -14.63 C 18.62 -13.93 C:78 12.54 -7.69 C:72 11.31 -8.38 C:75 13.74 -8.38 C:79 11.31 -9.81 C:86 14.96 -11.81 C:102 13.74 -9.74 C:40 16.17 -12.52 1 19 2 21 2 -1 29 3 -1 4 18 2 5 11 1 6 18 1 23 7 -2 24 8 -1 25 9 -1 10 20 2 10 22 1 26 11 -2 12 14 1 12 21 1 13 15 1 13 22 1 14 27 1 15 29 1 16 26 1 16 28 1 27 17 -1 28 17 -2 18 19 1 22 19 -1 20 21 1 20 29 1 23 24 1 23 25 1 24 26 1 25 28 1 27 29 1', 'C21H32O8', 412.22, 'P', 'np97_545_4', 1223, '', '', '1', 22, NULL, NULL),
(8862, 'Pterodontoside B', '9b-(b-D-glucopyranosyloxy)-4aH-eudesma-5,11(13)-dien-12-oic acid', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH2:13]=[C:11]([C:12](=O)O)[C@H:7]3[CH:6]=[C:5]1[C@@H:4]([CH3:15])[CH2:3][CH2:2][CH2:1][C@:10]1([CH3:14])[C@@H:9](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:8]3', 'C=C(C(=O)O)[C@H]3C=C1[C@@H](C)CCC[C@]1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3', '[CH2:123]=[C:147]([C:170](=O)O)[C@H:38]3[CH:124]=[C:147]1[C@@H:38]([CH3:24])[CH2:34][CH2:18][CH2:38][C@:40]1([CH3:21])[C@@H:88](O[C@@H:107]2O[C@H:79]([CH2:64]O)[C@@H:72](O)[C@H:78](O)[C@H:76]2O)[CH2:33]3', '29 31 C:13 17.41 -16.75 C:15 12.55 -16.75 C:14 13.76 -11.84 O 18.61 -13.32 O 18.61 -7.67 O 19.79 -15.36 O 12.55 -6.96 O 14.96 -5.57 O 12.55 -9.77 C:6 14.96 -15.36 C:106 17.41 -6.97 C:2 11.31 -13.26 C:3 11.31 -14.67 C:1 12.55 -12.54 C:8 16.20 -13.26 O 16.20 -9.07 O 14.96 -11.16 C:12 18.61 -14.67 C:11 17.41 -15.36 C:5 13.76 -14.67 C:4 12.55 -15.36 C:7 16.20 -14.67 C:103 13.76 -7.67 C:104 14.96 -6.97 C:102 13.76 -9.07 C:105 16.20 -7.67 C:9 14.96 -12.54 C:101 14.96 -9.77 C:10 13.76 -13.26 1 19 2 21 2 -1 29 3 -1 4 18 2 5 11 1 6 18 1 23 7 -1 24 8 -2 25 9 -2 10 20 2 10 22 1 26 11 -1 12 13 1 12 14 1 13 21 1 14 29 1 15 22 1 15 27 1 16 26 1 16 28 1 27 17 -1 28 17 -1 18 19 1 22 19 -1 20 21 1 20 29 1 23 24 1 23 25 1 24 26 1 25 28 1 27 29 1', '29 31 C 17.41 -16.75 C 12.55 -16.75 C 13.76 -11.84 O 18.61 -13.32 O 18.61 -7.67 O 19.79 -15.36 O 12.55 -6.96 O 14.96 -5.57 O 12.55 -9.77 C 14.96 -15.36 C 17.41 -6.97 C 11.31 -13.26 C 11.31 -14.67 C 12.55 -12.54 C 16.20 -13.26 O 16.20 -9.07 O 14.96 -11.16 C 18.61 -14.67 C 17.41 -15.36 C 13.76 -14.67 C 12.55 -15.36 C 16.20 -14.67 C 13.76 -7.67 C 14.96 -6.97 C 13.76 -9.07 C 16.20 -7.67 C 14.96 -12.54 C 14.96 -9.77 C 13.76 -13.26 1 19 2 21 2 -1 29 3 -1 4 18 2 5 11 1 6 18 1 23 7 -1 24 8 -2 25 9 -2 10 20 2 10 22 1 26 11 -1 12 13 1 12 14 1 13 21 1 14 29 1 15 22 1 15 27 1 16 26 1 16 28 1 27 17 -1 28 17 -1 18 19 1 22 19 -1 20 21 1 20 29 1 23 24 1 23 25 1 24 26 1 25 28 1 27 29 1', '29 31 C:123 17.41 -16.75 C:24 12.55 -16.75 C:21 13.76 -11.84 O 18.61 -13.32 O 18.61 -7.67 O 19.79 -15.36 O 12.55 -6.96 O 14.96 -5.57 O 12.55 -9.77 C:124 14.96 -15.36 C:64 17.41 -6.97 C:18 11.31 -13.26 C:34 11.31 -14.67 C:38 12.55 -12.54 C:33 16.20 -13.26 O 16.20 -9.07 O 14.96 -11.16 C:170 18.61 -14.67 C:147 17.41 -15.36 C:147 13.76 -14.67 C:38 12.55 -15.36 C:38 16.20 -14.67 C:78 13.76 -7.67 C:72 14.96 -6.97 C:76 13.76 -9.07 C:79 16.20 -7.67 C:88 14.96 -12.54 C:107 14.96 -9.77 C:40 13.76 -13.26 1 19 2 21 2 -1 29 3 -1 4 18 2 5 11 1 6 18 1 23 7 -1 24 8 -2 25 9 -2 10 20 2 10 22 1 26 11 -1 12 13 1 12 14 1 13 21 1 14 29 1 15 22 1 15 27 1 16 26 1 16 28 1 27 17 -1 28 17 -1 18 19 1 22 19 -1 20 21 1 20 29 1 23 24 1 23 25 1 24 26 1 25 28 1 27 29 1', 'C21H32O8', 412.22, 'P', 'np97_545_5', 1223, '', '', '1', 22, 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
(8863, 'Pterodontoside C', '4b-(b-D-glucopyranosyloxy)-enantio-eudesm-11-ol', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:5]12[CH2:6][C@@H:7]([C:11]([CH3:12])([CH3:13])O)[CH2:8][CH2:9][C@:10]1([CH3:14])[CH2:1][CH2:2][CH2:3][C@:4]2([CH3:15])O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', '[H][C@]12C[C@@H](C(C)(C)O)CC[C@]1(C)CCC[C@]2(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', '[H][C@:48]12[CH2:22][C@@H:43]([C:72]([CH3:30])([CH3:31])O)[CH2:22][CH2:43][C@:35]1([CH3:19])[CH2:42][CH2:21][CH2:40][C@:81]2([CH3:20])O[C@@H:99]3O[C@H:79]([CH2:63]O)[C@@H:78](O)[C@H:72](O)[C@H:76]3O', '29 31 H 15.93 -9.79 C:12 19.59 -10.88 C:13 20.80 -8.79 C:14 15.93 -5.95 C:15 15.52 -10.72 O 10.36 -14.24 O 16.43 -14.94 O 14.02 -16.34 O 16.43 -12.12 O 20.80 -10.19 C:2 13.46 -7.37 C:106 11.57 -14.94 C:8 18.38 -7.37 C:1 14.71 -6.66 C:3 13.46 -8.79 C:9 17.15 -6.66 C:6 17.15 -9.55 O 12.78 -12.82 O 14.02 -10.72 C:7 18.38 -8.79 C:103 15.22 -14.24 C:104 14.02 -14.94 C:102 15.22 -12.82 C:105 12.78 -14.24 C:101 14.02 -12.12 C:11 19.59 -9.49 C:10 15.93 -7.37 C:4 14.71 -9.49 C:5 15.93 -8.79 29 1 -1 2 26 1 3 26 1 27 4 -2 28 5 -2 6 12 1 21 7 -1 22 8 -2 23 9 -2 10 26 1 11 14 1 11 15 1 24 12 -1 13 16 1 13 20 1 14 27 1 15 28 1 16 27 1 17 20 1 17 29 1 18 24 1 18 25 1 25 19 -1 28 19 -1 20 26 -2 21 22 1 21 23 1 22 24 1 23 25 1 27 29 1 28 29 1', '29 31 H 15.93 -9.79 C 19.59 -10.88 C 20.80 -8.79 C 15.93 -5.95 C 15.52 -10.72 O 10.36 -14.24 O 16.43 -14.94 O 14.02 -16.34 O 16.43 -12.12 O 20.80 -10.19 C 13.46 -7.37 C 11.57 -14.94 C 18.38 -7.37 C 14.71 -6.66 C 13.46 -8.79 C 17.15 -6.66 C 17.15 -9.55 O 12.78 -12.82 O 14.02 -10.72 C 18.38 -8.79 C 15.22 -14.24 C 14.02 -14.94 C 15.22 -12.82 C 12.78 -14.24 C 14.02 -12.12 C 19.59 -9.49 C 15.93 -7.37 C 14.71 -9.49 C 15.93 -8.79 29 1 -1 2 26 1 3 26 1 27 4 -2 28 5 -2 6 12 1 21 7 -1 22 8 -2 23 9 -2 10 26 1 11 14 1 11 15 1 24 12 -1 13 16 1 13 20 1 14 27 1 15 28 1 16 27 1 17 20 1 17 29 1 18 24 1 18 25 1 25 19 -1 28 19 -1 20 26 -2 21 22 1 21 23 1 22 24 1 23 25 1 27 29 1 28 29 1', '29 31 H 15.93 -9.79 C:30 19.59 -10.88 C:31 20.80 -8.79 C:19 15.93 -5.95 C:20 15.52 -10.72 O 10.36 -14.24 O 16.43 -14.94 O 14.02 -16.34 O 16.43 -12.12 O 20.80 -10.19 C:21 13.46 -7.37 C:63 11.57 -14.94 C:22 18.38 -7.37 C:42 14.71 -6.66 C:40 13.46 -8.79 C:43 17.15 -6.66 C:22 17.15 -9.55 O 12.78 -12.82 O 14.02 -10.72 C:43 18.38 -8.79 C:72 15.22 -14.24 C:78 14.02 -14.94 C:76 15.22 -12.82 C:79 12.78 -14.24 C:99 14.02 -12.12 C:72 19.59 -9.49 C:35 15.93 -7.37 C:81 14.71 -9.49 C:48 15.93 -8.79 29 1 -1 2 26 1 3 26 1 27 4 -2 28 5 -2 6 12 1 21 7 -1 22 8 -2 23 9 -2 10 26 1 11 14 1 11 15 1 24 12 -1 13 16 1 13 20 1 14 27 1 15 28 1 16 27 1 17 20 1 17 29 1 18 24 1 18 25 1 25 19 -1 28 19 -1 20 26 -2 21 22 1 21 23 1 22 24 1 23 25 1 27 29 1 28 29 1', 'C21H38O7', 402.228, 'P', 'np97_545_6', 1223, '', '', '1', 22, NULL, NULL),
(8864, 'Pterodontoside D', '11-(b-D-glucopyranosyloxy)-enantio-eudesm-4b-ol', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:5]23[CH2:6][C@@H:7]([C:11]([CH3:13])([CH3:12])O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:8][CH2:9][C@:10]2([CH3:14])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:15])O', '[H][C@]23C[C@@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]2(C)CCC[C@]3(C)O', '[H][C@:48]23[CH2:22][C@@H:43]([C:80]([CH3:27])([CH3:26])O[C@@H:98]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]1O)[CH2:22][CH2:43][C@:35]2([CH3:19])[CH2:42][CH2:20][CH2:40][C@:74]3([CH3:23])O', '29 31 H 13.15 -10.09 C:13 18.06 -9.08 C:12 16.85 -11.19 C:15 12.61 -11.00 C:14 13.15 -6.22 O 14.43 -14.00 O 20.49 -14.70 O 18.06 -16.10 O 20.49 -11.90 O 11.21 -11.00 C:2 10.67 -7.65 C:106 15.64 -14.70 C:8 15.64 -7.65 C:3 10.67 -9.08 C:1 11.91 -6.93 C:9 14.43 -6.93 C:6 14.43 -9.79 O 16.85 -12.60 O 18.06 -10.50 C:7 15.64 -9.08 C:103 19.27 -14.00 C:104 18.06 -14.70 C:102 19.27 -12.60 C:105 16.85 -14.00 C:101 18.06 -11.90 C:11 16.85 -9.79 C:4 11.91 -9.79 C:10 13.15 -7.65 C:5 13.15 -9.08 29 1 -1 2 26 1 3 26 1 27 4 -2 28 5 -2 6 12 1 21 7 -1 22 8 -2 23 9 -2 27 10 -1 11 14 1 11 15 1 24 12 -1 13 16 1 13 20 1 14 27 1 15 28 1 16 28 1 17 20 1 17 29 1 18 24 1 18 25 1 25 19 -1 19 26 1 20 26 -2 21 22 1 21 23 1 22 24 1 23 25 1 27 29 1 28 29 1', '29 31 H 13.15 -10.09 C 18.06 -9.08 C 16.85 -11.19 C 12.61 -11.00 C 13.15 -6.22 O 14.43 -14.00 O 20.49 -14.70 O 18.06 -16.10 O 20.49 -11.90 O 11.21 -11.00 C 10.67 -7.65 C 15.64 -14.70 C 15.64 -7.65 C 10.67 -9.08 C 11.91 -6.93 C 14.43 -6.93 C 14.43 -9.79 O 16.85 -12.60 O 18.06 -10.50 C 15.64 -9.08 C 19.27 -14.00 C 18.06 -14.70 C 19.27 -12.60 C 16.85 -14.00 C 18.06 -11.90 C 16.85 -9.79 C 11.91 -9.79 C 13.15 -7.65 C 13.15 -9.08 29 1 -1 2 26 1 3 26 1 27 4 -2 28 5 -2 6 12 1 21 7 -1 22 8 -2 23 9 -2 27 10 -1 11 14 1 11 15 1 24 12 -1 13 16 1 13 20 1 14 27 1 15 28 1 16 28 1 17 20 1 17 29 1 18 24 1 18 25 1 25 19 -1 19 26 1 20 26 -2 21 22 1 21 23 1 22 24 1 23 25 1 27 29 1 28 29 1', '29 31 H 13.15 -10.09 C:27 18.06 -9.08 C:26 16.85 -11.19 C:23 12.61 -11.00 C:19 13.15 -6.22 O 14.43 -14.00 O 20.49 -14.70 O 18.06 -16.10 O 20.49 -11.90 O 11.21 -11.00 C:20 10.67 -7.65 C:63 15.64 -14.70 C:22 15.64 -7.65 C:40 10.67 -9.08 C:42 11.91 -6.93 C:43 14.43 -6.93 C:22 14.43 -9.79 O 16.85 -12.60 O 18.06 -10.50 C:43 15.64 -9.08 C:78 19.27 -14.00 C:72 18.06 -14.70 C:76 19.27 -12.60 C:79 16.85 -14.00 C:98 18.06 -11.90 C:80 16.85 -9.79 C:74 11.91 -9.79 C:35 13.15 -7.65 C:48 13.15 -9.08 29 1 -1 2 26 1 3 26 1 27 4 -2 28 5 -2 6 12 1 21 7 -1 22 8 -2 23 9 -2 27 10 -1 11 14 1 11 15 1 24 12 -1 13 16 1 13 20 1 14 27 1 15 28 1 16 28 1 17 20 1 17 29 1 18 24 1 18 25 1 25 19 -1 19 26 1 20 26 -2 21 22 1 21 23 1 22 24 1 23 25 1 27 29 1 28 29 1', 'C21H38O7', 402.228, 'P', 'np97_545_7', 1223, '', '', '1', 22, NULL, NULL),
(8865, 'Pterodontoside E', '4b-(b-D-glucopyranosyloxy)-enantio-eudesma-1a,11-diol', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:5]12[CH2:6][C@@H:7]([C:11]([CH3:12])([CH3:13])O)[CH2:8][CH2:9][C@:10]1([CH3:14])[C@@H:1](O)[CH2:2][CH2:3][C@:4]2([CH3:15])O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', '[H][C@]12C[C@@H](C(C)(C)O)CC[C@]1(C)[C@@H](O)CC[C@]2(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', '[H][C@:47]12[CH2:22][C@@H:43]([C:74]([CH3:30])([CH3:31])O)[CH2:22][CH2:42][C@:40]1([CH3:15])[C@@H:80](O)[CH2:30][CH2:38][C@:79]2([CH3:19])O[C@@H:98]3O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]3O', '30 32 H 15.90 -10.16 C:12 19.56 -11.25 C:13 20.77 -9.16 C:15 15.49 -11.14 C:14 15.90 -6.32 O 10.34 -14.61 O 14.68 -5.63 O 16.40 -15.31 O 13.99 -16.71 O 16.40 -12.50 O 20.77 -10.56 C:106 11.55 -15.31 C:2 13.44 -7.74 C:8 18.34 -7.74 C:3 13.44 -9.16 C:9 17.12 -7.03 C:6 17.12 -9.92 O 12.76 -13.20 O 13.99 -11.09 C:1 14.68 -7.03 C:7 18.34 -9.16 C:103 15.19 -14.61 C:104 13.99 -15.31 C:102 15.19 -13.20 C:105 12.76 -14.61 C:101 13.99 -12.50 C:11 19.56 -9.86 C:4 14.68 -9.86 C:5 15.90 -9.16 C:10 15.90 -7.74 29 1 -1 2 27 1 3 27 1 28 4 -2 30 5 -2 6 12 1 20 7 -2 22 8 -1 23 9 -2 24 10 -2 11 27 1 25 12 -1 13 15 1 13 20 1 14 16 1 14 21 1 15 28 1 16 30 1 17 21 1 17 29 1 18 25 1 18 26 1 26 19 -1 28 19 -1 20 30 1 21 27 -2 22 23 1 22 24 1 23 25 1 24 26 1 28 29 1 29 30 1', '30 32 H 15.90 -10.16 C 19.56 -11.25 C 20.77 -9.16 C 15.49 -11.14 C 15.90 -6.32 O 10.34 -14.61 O 14.68 -5.63 O 16.40 -15.31 O 13.99 -16.71 O 16.40 -12.50 O 20.77 -10.56 C 11.55 -15.31 C 13.44 -7.74 C 18.34 -7.74 C 13.44 -9.16 C 17.12 -7.03 C 17.12 -9.92 O 12.76 -13.20 O 13.99 -11.09 C 14.68 -7.03 C 18.34 -9.16 C 15.19 -14.61 C 13.99 -15.31 C 15.19 -13.20 C 12.76 -14.61 C 13.99 -12.50 C 19.56 -9.86 C 14.68 -9.86 C 15.90 -9.16 C 15.90 -7.74 29 1 -1 2 27 1 3 27 1 28 4 -2 30 5 -2 6 12 1 20 7 -2 22 8 -1 23 9 -2 24 10 -2 11 27 1 25 12 -1 13 15 1 13 20 1 14 16 1 14 21 1 15 28 1 16 30 1 17 21 1 17 29 1 18 25 1 18 26 1 26 19 -1 28 19 -1 20 30 1 21 27 -2 22 23 1 22 24 1 23 25 1 24 26 1 28 29 1 29 30 1', '30 32 H 15.90 -10.16 C:30 19.56 -11.25 C:31 20.77 -9.16 C:19 15.49 -11.14 C:15 15.90 -6.32 O 10.34 -14.61 O 14.68 -5.63 O 16.40 -15.31 O 13.99 -16.71 O 16.40 -12.50 O 20.77 -10.56 C:63 11.55 -15.31 C:30 13.44 -7.74 C:22 18.34 -7.74 C:38 13.44 -9.16 C:42 17.12 -7.03 C:22 17.12 -9.92 O 12.76 -13.20 O 13.99 -11.09 C:80 14.68 -7.03 C:43 18.34 -9.16 C:79 15.19 -14.61 C:72 13.99 -15.31 C:76 15.19 -13.20 C:79 12.76 -14.61 C:98 13.99 -12.50 C:74 19.56 -9.86 C:79 14.68 -9.86 C:47 15.90 -9.16 C:40 15.90 -7.74 29 1 -1 2 27 1 3 27 1 28 4 -2 30 5 -2 6 12 1 20 7 -2 22 8 -1 23 9 -2 24 10 -2 11 27 1 25 12 -1 13 15 1 13 20 1 14 16 1 14 21 1 15 28 1 16 30 1 17 21 1 17 29 1 18 25 1 18 26 1 26 19 -1 28 19 -1 20 30 1 21 27 -2 22 23 1 22 24 1 23 25 1 24 26 1 28 29 1 29 30 1', 'C21H38O8', 418.228, 'P', 'np97_545_8', 1223, '', '', '1', 22, NULL, NULL),
(8866, 'Pterodontoside F', '1a-(b-D-glucopyranosyloxy)-enantio-eudesma-4b,11-diol', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:5]13[CH2:6][C@@H:7]([C:11]([CH3:12])([CH3:13])O)[CH2:8][CH2:9][C@:10]1([CH3:14])[C@@H:1](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:2][CH2:3][C@:4]3([CH3:15])O', '[H][C@]13C[C@@H](C(C)(C)O)CC[C@]1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]3(C)O', '[H][C@:48]13[CH2:22][C@@H:43]([C:74]([CH3:30])([CH3:31])O)[CH2:22][CH2:42][C@:40]1([CH3:15])[C@@H:91](O[C@@H:107]2O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]2O)[CH2:29][CH2:39][C@:9999]3([CH3:19])O', '30 32 H 16.80 -14.96 C:12 20.47 -16.07 C:13 21.68 -13.96 C:15 16.41 -15.88 C:14 16.80 -11.11 O 9.48 -9.72 O 13.11 -6.22 O 10.69 -7.61 O 15.58 -7.61 O 21.68 -15.35 O 14.90 -15.88 C:106 10.69 -10.42 C:8 19.25 -12.53 C:2 14.33 -12.53 C:3 14.33 -13.96 C:9 18.03 -11.84 C:6 18.03 -14.66 O 13.11 -10.42 O 15.58 -10.42 C:7 19.25 -13.96 C:103 13.11 -7.61 C:104 11.90 -8.32 C:102 14.33 -8.32 C:105 11.90 -9.72 C:1 15.58 -11.84 C:101 14.33 -9.72 C:11 20.47 -14.66 C:4 15.58 -14.66 C:5 16.80 -13.96 C:10 16.80 -12.53 29 1 -1 2 27 1 3 27 1 28 4 -2 30 5 -2 6 12 1 21 7 -2 22 8 -1 23 9 -1 10 27 1 28 11 -1 24 12 -2 13 16 1 13 20 1 14 15 1 14 25 1 15 28 1 16 30 1 17 20 1 17 29 1 18 24 1 18 26 1 25 19 -2 26 19 -2 20 27 -2 21 22 1 21 23 1 22 24 1 23 26 1 25 30 1 28 29 1 29 30 1', '30 32 H 16.80 -14.96 C 20.47 -16.07 C 21.68 -13.96 C 16.41 -15.88 C 16.80 -11.11 O 9.48 -9.72 O 13.11 -6.22 O 10.69 -7.61 O 15.58 -7.61 O 21.68 -15.35 O 14.90 -15.88 C 10.69 -10.42 C 19.25 -12.53 C 14.33 -12.53 C 14.33 -13.96 C 18.03 -11.84 C 18.03 -14.66 O 13.11 -10.42 O 15.58 -10.42 C 19.25 -13.96 C 13.11 -7.61 C 11.90 -8.32 C 14.33 -8.32 C 11.90 -9.72 C 15.58 -11.84 C 14.33 -9.72 C 20.47 -14.66 C 15.58 -14.66 C 16.80 -13.96 C 16.80 -12.53 29 1 -1 2 27 1 3 27 1 28 4 -2 30 5 -2 6 12 1 21 7 -2 22 8 -1 23 9 -1 10 27 1 28 11 -1 24 12 -2 13 16 1 13 20 1 14 15 1 14 25 1 15 28 1 16 30 1 17 20 1 17 29 1 18 24 1 18 26 1 25 19 -2 26 19 -2 20 27 -2 21 22 1 21 23 1 22 24 1 23 26 1 25 30 1 28 29 1 29 30 1', '30 32 H 16.80 -14.96 C:30 20.47 -16.07 C:31 21.68 -13.96 C:19 16.41 -15.88 C:15 16.80 -11.11 O 9.48 -9.72 O 13.11 -6.22 O 10.69 -7.61 O 15.58 -7.61 O 21.68 -15.35 O 14.90 -15.88 C:63 10.69 -10.42 C:22 19.25 -12.53 C:29 14.33 -12.53 C:39 14.33 -13.96 C:42 18.03 -11.84 C:22 18.03 -14.66 O 13.11 -10.42 O 15.58 -10.42 C:43 19.25 -13.96 C:78 13.11 -7.61 C:72 11.90 -8.32 C:76 14.33 -8.32 C:79 11.90 -9.72 C:91 15.58 -11.84 C:107 14.33 -9.72 C:74 20.47 -14.66 C 15.58 -14.66 C:48 16.80 -13.96 C:40 16.80 -12.53 29 1 -1 2 27 1 3 27 1 28 4 -2 30 5 -2 6 12 1 21 7 -2 22 8 -1 23 9 -1 10 27 1 28 11 -1 24 12 -2 13 16 1 13 20 1 14 15 1 14 25 1 15 28 1 16 30 1 17 20 1 17 29 1 18 24 1 18 26 1 25 19 -2 26 19 -2 20 27 -2 21 22 1 21 23 1 22 24 1 23 26 1 25 30 1 28 29 1 29 30 1', 'C21H38O8', 418.228, 'P', 'np97_545_9', 1223, '', '', '1', 22, NULL, NULL),
(8867, 'Pterodontoside G', '4b-(b-D-glucopyranosyloxy)-enantio-eudesm-7(11)-en-1a-ol', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:5]12[CH2:6][C:7](=[C:11]([CH3:13])[CH3:12])[CH2:8][CH2:9][C@:10]1([CH3:14])[C@@H:1](O)[CH2:2][CH2:3][C@:4]2([CH3:15])O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', '[H][C@]12CC(=C(C)C)CC[C@]1(C)[C@@H](O)CC[C@]2(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', '[H][C@:53]12[CH2:26][C:121](=[C:132]([CH3:19])[CH3:20])[CH2:25][CH2:42][C@:40]1([CH3:14])[C@@H:79](O)[CH2:29][CH2:38][C@:79]2([CH3:21])O[C@@H:98]3O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]3O', '29 31 H 15.90 -10.16 C:13 20.76 -9.16 C:12 19.55 -11.25 C:15 15.49 -11.14 C:14 15.90 -6.32 O 10.34 -14.61 O 14.68 -5.63 O 13.99 -16.71 O 16.40 -15.32 O 16.40 -12.48 C:106 11.55 -15.31 C:8 18.34 -7.74 C:2 13.44 -7.74 C:9 17.12 -7.03 C:3 13.44 -9.16 C:6 17.12 -9.92 O 12.76 -13.19 O 13.99 -11.09 C:11 19.55 -9.86 C:7 18.34 -9.16 C:1 14.68 -7.03 C:105 12.76 -14.61 C:104 13.99 -15.31 C:103 15.19 -14.61 C:102 15.19 -13.19 C:101 13.99 -12.49 C:4 14.68 -9.86 C:5 15.90 -9.16 C:10 15.90 -7.74 28 1 -1 2 19 1 3 19 1 27 4 -2 29 5 -2 6 11 1 21 7 -2 23 8 -2 24 9 -1 25 10 -2 22 11 -1 12 14 1 12 20 1 13 15 1 13 21 1 14 29 1 15 27 1 16 20 1 16 28 1 17 22 1 17 26 1 26 18 -1 27 18 -1 19 20 2 21 29 1 22 23 1 23 24 1 24 25 1 25 26 1 27 28 1 28 29 1', '29 31 H 15.90 -10.16 C 20.76 -9.16 C 19.55 -11.25 C 15.49 -11.14 C 15.90 -6.32 O 10.34 -14.61 O 14.68 -5.63 O 13.99 -16.71 O 16.40 -15.32 O 16.40 -12.48 C 11.55 -15.31 C 18.34 -7.74 C 13.44 -7.74 C 17.12 -7.03 C 13.44 -9.16 C 17.12 -9.92 O 12.76 -13.19 O 13.99 -11.09 C 19.55 -9.86 C 18.34 -9.16 C 14.68 -7.03 C 12.76 -14.61 C 13.99 -15.31 C 15.19 -14.61 C 15.19 -13.19 C 13.99 -12.49 C 14.68 -9.86 C 15.90 -9.16 C 15.90 -7.74 28 1 -1 2 19 1 3 19 1 27 4 -2 29 5 -2 6 11 1 21 7 -2 23 8 -2 24 9 -1 25 10 -2 22 11 -1 12 14 1 12 20 1 13 15 1 13 21 1 14 29 1 15 27 1 16 20 1 16 28 1 17 22 1 17 26 1 26 18 -1 27 18 -1 19 20 2 21 29 1 22 23 1 23 24 1 24 25 1 25 26 1 27 28 1 28 29 1', '29 31 H 15.90 -10.16 C:19 20.76 -9.16 C:20 19.55 -11.25 C:21 15.49 -11.14 C:14 15.90 -6.32 O 10.34 -14.61 O 14.68 -5.63 O 13.99 -16.71 O 16.40 -15.32 O 16.40 -12.48 C:63 11.55 -15.31 C:25 18.34 -7.74 C:29 13.44 -7.74 C:42 17.12 -7.03 C:38 13.44 -9.16 C:26 17.12 -9.92 O 12.76 -13.19 O 13.99 -11.09 C:132 19.55 -9.86 C:121 18.34 -9.16 C:79 14.68 -7.03 C:78 12.76 -14.61 C:72 13.99 -15.31 C:79 15.19 -14.61 C:76 15.19 -13.19 C:98 13.99 -12.49 C:79 14.68 -9.86 C:53 15.90 -9.16 C:40 15.90 -7.74 28 1 -1 2 19 1 3 19 1 27 4 -2 29 5 -2 6 11 1 21 7 -2 23 8 -2 24 9 -1 25 10 -2 22 11 -1 12 14 1 12 20 1 13 15 1 13 21 1 14 29 1 15 27 1 16 20 1 16 28 1 17 22 1 17 26 1 26 18 -1 27 18 -1 19 20 2 21 29 1 22 23 1 23 24 1 24 25 1 25 26 1 27 28 1 28 29 1', 'C21H36O7', 400.228, 'P', 'np97_545_10', 1223, '', '', '1', 22, NULL, NULL),
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(8881, '2a-Hydroxyilicic acid', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][C@H:7]([C:11](=[CH2:13])[C:12](=O)O)[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][C@@H:2](O)[CH2:3][C@@:4]2([CH3:15])O', '[H][C@@]12C[C@H](C(=C)C(=O)O)CC[C@@]1(C)C[C@@H](O)C[C@@]2(C)O', '[H][C@@:54]12[CH2:26][C@H:40]([C:151](=[CH2:117])[C:173](=O)O)[CH2:27][CH2:45][C@@:34]1([CH3:19])[CH2:51][C@@H:64](O)[CH2:53][C@@:71]2([CH3:23])O', '20 21 H 14.32 -12.54 C:13 18.02 -13.64 C:15 13.80 -13.46 C:14 14.32 -8.66 O 19.24 -10.14 O 20.45 -12.24 O 10.64 -9.39 O 12.41 -13.46 C:8 16.80 -10.09 C:9 15.55 -9.39 C:6 15.55 -12.24 C:3 11.86 -11.52 C:1 13.10 -9.37 C:11 18.02 -12.24 C:12 19.24 -11.52 C:2 11.86 -10.09 C:7 16.80 -11.52 C:5 14.32 -11.52 C:4 13.10 -12.24 C:10 14.32 -10.09 18 1 -2 2 14 2 19 3 -1 20 4 -1 5 15 2 6 15 1 16 7 -2 19 8 -2 9 10 1 9 17 1 10 20 1 11 17 1 11 18 1 12 16 1 12 19 1 13 16 1 13 20 1 14 15 1 17 14 -1 18 19 1 18 20 1', '20 21 H 14.32 -12.54 C 18.02 -13.64 C 13.80 -13.46 C 14.32 -8.66 O 19.24 -10.14 O 20.45 -12.24 O 10.64 -9.39 O 12.41 -13.46 C 16.80 -10.09 C 15.55 -9.39 C 15.55 -12.24 C 11.86 -11.52 C 13.10 -9.37 C 18.02 -12.24 C 19.24 -11.52 C 11.86 -10.09 C 16.80 -11.52 C 14.32 -11.52 C 13.10 -12.24 C 14.32 -10.09 18 1 -2 2 14 2 19 3 -1 20 4 -1 5 15 2 6 15 1 16 7 -2 19 8 -2 9 10 1 9 17 1 10 20 1 11 17 1 11 18 1 12 16 1 12 19 1 13 16 1 13 20 1 14 15 1 17 14 -1 18 19 1 18 20 1', '20 21 H 14.32 -12.54 C:117 18.02 -13.64 C:23 13.80 -13.46 C:19 14.32 -8.66 O 19.24 -10.14 O 20.45 -12.24 O 10.64 -9.39 O 12.41 -13.46 C:27 16.80 -10.09 C:45 15.55 -9.39 C:26 15.55 -12.24 C:53 11.86 -11.52 C:51 13.10 -9.37 C:151 18.02 -12.24 C:173 19.24 -11.52 C:64 11.86 -10.09 C:40 16.80 -11.52 C:54 14.32 -11.52 C:71 13.10 -12.24 C:34 14.32 -10.09 18 1 -2 2 14 2 19 3 -1 20 4 -1 5 15 2 6 15 1 16 7 -2 19 8 -2 9 10 1 9 17 1 10 20 1 11 17 1 11 18 1 12 16 1 12 19 1 13 16 1 13 20 1 14 15 1 17 14 -1 18 19 1 18 20 1', 'C15H24O4', 268.166, 'D', 'np98_798_3', 15, '', '', '1', 22, NULL, NULL),
(8882, '9b-Hydroxy-2-oxoisocostic acid', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][CH:7]([C:11](=[CH2:13])[C:12](=O)O)[CH2:8][C@H:9](O)[C@@:10]1([CH3:14])[CH2:1][C:2](=O)[CH:3]=[C:4]2[CH3:15]', '[H][C@@]12CC(C(=C)C(=O)O)C[C@H](O)[C@@]1(C)CC(=O)C=C2C', '[H][C@@:46]12[CH2:28][CH:37]([C:148](=[CH2:120])[C:170](=O)O)[CH2:35][C@H:75](O)[C@@:42]1([CH3:11])[CH2:50][C:198](=O)[CH:126]=[C:163]2[CH3:22]', '20 21 H 14.34 -12.85 C:13 18.03 -13.97 C:15 13.12 -13.97 C:14 14.34 -8.98 O 19.24 -10.41 O 10.66 -9.71 O 20.44 -12.55 O 15.57 -8.29 C:3 11.88 -11.83 C:8 16.82 -10.41 C:1 13.12 -9.71 C:6 15.57 -12.55 C:11 18.03 -12.55 C:12 19.24 -11.83 C:2 11.88 -10.41 C:4 13.12 -12.55 C:9 15.57 -9.71 C:7 16.82 -11.83 C:5 14.34 -11.83 C:10 14.34 -10.41 19 1 -2 2 13 2 3 16 1 20 4 -1 5 14 2 6 15 2 7 14 1 17 8 -1 9 15 1 9 16 2 10 17 1 10 18 1 11 15 1 11 20 1 12 18 1 12 19 1 13 14 1 13 18 1 16 19 1 17 20 1 19 20 1', '20 21 H 14.34 -12.85 C 18.03 -13.97 C 13.12 -13.97 C 14.34 -8.98 O 19.24 -10.41 O 10.66 -9.71 O 20.44 -12.55 O 15.57 -8.29 C 11.88 -11.83 C 16.82 -10.41 C 13.12 -9.71 C 15.57 -12.55 C 18.03 -12.55 C 19.24 -11.83 C 11.88 -10.41 C 13.12 -12.55 C 15.57 -9.71 C 16.82 -11.83 C 14.34 -11.83 C 14.34 -10.41 19 1 -2 2 13 2 3 16 1 20 4 -1 5 14 2 6 15 2 7 14 1 17 8 -1 9 15 1 9 16 2 10 17 1 10 18 1 11 15 1 11 20 1 12 18 1 12 19 1 13 14 1 13 18 1 16 19 1 17 20 1 19 20 1', '20 21 H 14.34 -12.85 C:120 18.03 -13.97 C:22 13.12 -13.97 C:11 14.34 -8.98 O 19.24 -10.41 O 10.66 -9.71 O 20.44 -12.55 O 15.57 -8.29 C:126 11.88 -11.83 C:35 16.82 -10.41 C:50 13.12 -9.71 C:28 15.57 -12.55 C:148 18.03 -12.55 C:170 19.24 -11.83 C:198 11.88 -10.41 C:163 13.12 -12.55 C:75 15.57 -9.71 C:37 16.82 -11.83 C:46 14.34 -11.83 C:42 14.34 -10.41 19 1 -2 2 13 2 3 16 1 20 4 -1 5 14 2 6 15 2 7 14 1 17 8 -1 9 15 1 9 16 2 10 17 1 10 18 1 11 15 1 11 20 1 12 18 1 12 19 1 13 14 1 13 18 1 16 19 1 17 20 1 19 20 1', 'C15H20O4', 264.166, 'D', 'np98_798_4', 15, '', '', '1', 22, NULL, NULL),
(8883, '5a-Epoxyalantolactone', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:8]34[CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]12O[C@H:6]2[C@:7]3([H])[C:11](=[CH2:13])[C:12](=O)O4', '[H][C@@]34C[C@@]1(C)CCC[C@H](C)[C@@]12O[C@H]2[C@]3([H])C(=C)C(=O)O4', '[H][C@@:75]34[CH2:40][C@@:33]1([CH3:24])[CH2:38][CH2:17][CH2:30][C@H:37]([CH3:18])[C@@:68]12O[C@H:61]2[C@:37]3([H])[C:137](=[CH2:124])[C:170](=O)O4', '20 23 H 16.29 -9.06 H 16.29 -12.55 C:13 18.10 -13.30 C:15 12.51 -13.69 C:14 13.75 -8.63 O 19.92 -10.81 C:2 11.27 -10.08 C:3 11.27 -11.53 C:1 12.51 -9.36 C:9 15.03 -9.36 O 17.65 -9.66 O 13.82 -12.93 C:11 17.65 -11.94 C:12 18.49 -10.81 C:4 12.51 -12.24 C:6 15.03 -12.24 C:8 16.29 -10.08 C:10 13.75 -10.08 C:7 16.29 -11.53 C:5 13.75 -11.53 17 1 -2 19 2 -2 3 13 2 15 4 -1 18 5 -1 6 14 2 7 8 1 7 9 1 8 15 1 9 18 1 10 17 1 10 18 1 11 14 1 11 17 1 16 12 -2 20 12 -2 13 14 1 13 19 1 15 20 1 16 19 1 16 20 1 17 19 1 18 20 1', '20 23 H 16.29 -9.06 H 16.29 -12.55 C 18.10 -13.30 C 12.51 -13.69 C 13.75 -8.63 O 19.92 -10.81 C 11.27 -10.08 C 11.27 -11.53 C 12.51 -9.36 C 15.03 -9.36 O 17.65 -9.66 O 13.82 -12.93 C 17.65 -11.94 C 18.49 -10.81 C 12.51 -12.24 C 15.03 -12.24 C 16.29 -10.08 C 13.75 -10.08 C 16.29 -11.53 C 13.75 -11.53 17 1 -2 19 2 -2 3 13 2 15 4 -1 18 5 -1 6 14 2 7 8 1 7 9 1 8 15 1 9 18 1 10 17 1 10 18 1 11 14 1 11 17 1 16 12 -2 20 12 -2 13 14 1 13 19 1 15 20 1 16 19 1 16 20 1 17 19 1 18 20 1', '20 23 H 16.29 -9.06 H 16.29 -12.55 C:124 18.10 -13.30 C:18 12.51 -13.69 C:24 13.75 -8.63 O 19.92 -10.81 C:17 11.27 -10.08 C:30 11.27 -11.53 C:38 12.51 -9.36 C:40 15.03 -9.36 O 17.65 -9.66 O 13.82 -12.93 C:137 17.65 -11.94 C:170 18.49 -10.81 C:37 12.51 -12.24 C:61 15.03 -12.24 C:75 16.29 -10.08 C:33 13.75 -10.08 C:37 16.29 -11.53 C:68 13.75 -11.53 17 1 -2 19 2 -2 3 13 2 15 4 -1 18 5 -1 6 14 2 7 8 1 7 9 1 8 15 1 9 18 1 10 17 1 10 18 1 11 14 1 11 17 1 16 12 -2 20 12 -2 13 14 1 13 19 1 15 20 1 16 19 1 16 20 1 17 19 1 18 20 1', 'C15H20O3', 248.175, 'C', 'pm99_351_7', 294, '', '', '1', 22, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(8904, '', '1b,4b-Dihydroxyeudesman-11-ene', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][C@H:7]([C:11](=[CH2:12])[CH3:13])[CH2:8][CH2:9][C@@:10]1([CH3:14])[C@H:1](O)[CH2:2][CH2:3][C@:4]2([CH3:15])O', '[H][C@@]12C[C@H](C(=C)C)CC[C@@]1(C)[C@H](O)CC[C@]2(C)O', '[H][C@@:50]12[CH2:26][C@H:46]([C:151](=[CH2:109])[CH3:21])[CH2:27][CH2:39][C@@:39]1([CH3:13])[C@H:80](O)[CH2:26][CH2:40][C@:71]2([CH3:30])O', '18 19 H 14.35 -12.89 C:12 18.04 -13.99 C:13 19.26 -11.90 C:15 13.83 -13.79 C:14 14.35 -9.02 O 13.11 -8.33 O 12.43 -13.81 C:2 11.86 -10.45 C:8 16.83 -10.45 C:3 11.86 -11.88 C:9 15.57 -9.73 C:6 15.57 -12.59 C:11 18.04 -12.59 C:1 13.11 -9.73 C:7 16.83 -11.88 C:4 13.11 -12.59 C:5 14.35 -11.88 C:10 14.35 -10.45 17 1 -2 2 13 2 3 13 1 16 4 -2 18 5 -1 14 6 -1 16 7 -1 8 10 1 8 14 1 9 11 1 9 15 1 10 16 1 11 18 1 12 15 1 12 17 1 15 13 -1 14 18 1 16 17 1 17 18 1', '18 19 H 14.35 -12.89 C 18.04 -13.99 C 19.26 -11.90 C 13.83 -13.79 C 14.35 -9.02 O 13.11 -8.33 O 12.43 -13.81 C 11.86 -10.45 C 16.83 -10.45 C 11.86 -11.88 C 15.57 -9.73 C 15.57 -12.59 C 18.04 -12.59 C 13.11 -9.73 C 16.83 -11.88 C 13.11 -12.59 C 14.35 -11.88 C 14.35 -10.45 17 1 -2 2 13 2 3 13 1 16 4 -2 18 5 -1 14 6 -1 16 7 -1 8 10 1 8 14 1 9 11 1 9 15 1 10 16 1 11 18 1 12 15 1 12 17 1 15 13 -1 14 18 1 16 17 1 17 18 1', '18 19 H 14.35 -12.89 C:109 18.04 -13.99 C:21 19.26 -11.90 C:30 13.83 -13.79 C:13 14.35 -9.02 O 13.11 -8.33 O 12.43 -13.81 C:26 11.86 -10.45 C:27 16.83 -10.45 C:40 11.86 -11.88 C:39 15.57 -9.73 C:26 15.57 -12.59 C:151 18.04 -12.59 C:80 13.11 -9.73 C:46 16.83 -11.88 C:71 13.11 -12.59 C:50 14.35 -11.88 C:39 14.35 -10.45 17 1 -2 2 13 2 3 13 1 16 4 -2 18 5 -1 14 6 -1 16 7 -1 8 10 1 8 14 1 9 11 1 9 15 1 10 16 1 11 18 1 12 15 1 12 17 1 15 13 -1 14 18 1 16 17 1 17 18 1', 'C15H26O2', 238.167, 'C', 'pm05_268_1', 1298, '', '', '1', 30, 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
(8905, '', '(1R,5S,6S,7S,10R)-1b,6a-Dihydroxyeudesman-4-one', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:5]12[C:4](=O)[CH2:3][CH2:2][C@@H:1](O)[C@:10]1([CH3:14])[CH2:9][CH2:8][C@@H:7]([CH:11]([CH3:12])[CH3:13])[C@@H:6]2O', '[H][C@]12C(=O)CC[C@@H](O)[C@]1(C)CC[C@@H](C(C)C)[C@@H]2O', '[H][C@:62]12[C:213](=O)[CH2:39][CH2:30][C@@H:77](O)[C@:44]1([CH3:12])[CH2:36][CH2:18][C@@H:48]([CH:25]([CH3:16])[CH3:21])[C@@H:66]2O', '18 19 H 14.38 -12.86 C:12 18.08 -13.95 C:13 19.28 -11.84 C:14 14.38 -8.99 O 13.17 -13.96 O 13.15 -8.30 O 15.56 -13.96 C:3 11.90 -11.85 C:2 11.90 -10.42 C:8 16.86 -10.42 C:9 15.60 -9.70 C:4 13.17 -12.56 C:11 18.08 -12.55 C:1 13.17 -9.70 C:6 15.56 -12.56 C:7 16.86 -11.85 C:5 14.38 -11.85 C:10 14.38 -10.42 17 1 -2 2 13 1 3 13 1 18 4 -1 5 12 2 14 6 -1 15 7 -2 8 9 1 8 12 1 9 14 1 10 11 1 10 16 1 11 18 1 12 17 1 16 13 -1 14 18 1 15 16 1 15 17 1 17 18 1', '18 19 H 14.38 -12.86 C 18.08 -13.95 C 19.28 -11.84 C 14.38 -8.99 O 13.17 -13.96 O 13.15 -8.30 O 15.56 -13.96 C 11.90 -11.85 C 11.90 -10.42 C 16.86 -10.42 C 15.60 -9.70 C 13.17 -12.56 C 18.08 -12.55 C 13.17 -9.70 C 15.56 -12.56 C 16.86 -11.85 C 14.38 -11.85 C 14.38 -10.42 17 1 -2 2 13 1 3 13 1 18 4 -1 5 12 2 14 6 -1 15 7 -2 8 9 1 8 12 1 9 14 1 10 11 1 10 16 1 11 18 1 12 17 1 16 13 -1 14 18 1 15 16 1 15 17 1 17 18 1', '18 19 H 14.38 -12.86 C:16 18.08 -13.95 C:21 19.28 -11.84 C:12 14.38 -8.99 O 13.17 -13.96 O 13.15 -8.30 O 15.56 -13.96 C:39 11.90 -11.85 C:30 11.90 -10.42 C:18 16.86 -10.42 C:36 15.60 -9.70 C:213 13.17 -12.56 C:25 18.08 -12.55 C:77 13.17 -9.70 C:66 15.56 -12.56 C:48 16.86 -11.85 C:62 14.38 -11.85 C:44 14.38 -10.42 17 1 -2 2 13 1 3 13 1 18 4 -1 5 12 2 14 6 -1 15 7 -2 8 9 1 8 12 1 9 14 1 10 11 1 10 16 1 11 18 1 12 17 1 16 13 -1 14 18 1 15 16 1 15 17 1 17 18 1', 'C14H24O3', 240.156, 'C', 'pm05_268_3', 1298, '', '', '1', 30, NULL, NULL),
(8906, '', '1b-D-Glucopyranosyloxy-6a-hydroxyeudesman-4(15)-ene', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:5]23[C:4](=[CH2:15])[CH2:3][CH2:2][C@@H:1](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[C@:10]2([CH3:14])[CH2:9][CH2:8][C@@H:7]([CH:11]([CH3:13])[CH3:12])[C@@H:6]3O', '[H][C@]23C(=C)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]2(C)CC[C@@H](C(C)C)[C@@H]3O', '[H][C@:56]23[C:146](=[CH2:108])[CH2:35][CH2:30][C@@H:84](O[C@@H:101]1O[C@H:77]([CH2:63]O)[C@@H:71](O)[C@H:77](O)[C@H:74]1O)[C@:41]2([CH3:12])[CH2:37][CH2:18][C@@H:51]([CH:26]([CH3:21])[CH3:16])[C@@H:67]3O', '29 31 H 16.75 -14.97 C:15 15.52 -16.07 C:13 21.66 -13.97 C:12 20.43 -16.07 C:14 16.75 -11.12 O 9.43 -9.73 O 13.06 -6.23 O 10.64 -7.63 O 15.56 -7.64 O 17.99 -16.07 C:106 10.64 -10.43 C:3 14.28 -13.97 C:2 14.28 -12.54 C:8 19.21 -12.54 C:9 17.98 -11.82 O 13.06 -10.43 O 15.53 -10.43 C:4 15.53 -14.67 C:11 20.43 -14.67 C:103 13.06 -7.63 C:104 11.85 -8.33 C:102 14.28 -8.33 C:105 11.85 -9.73 C:6 17.98 -14.67 C:101 14.28 -9.73 C:1 15.53 -11.85 C:7 19.21 -13.97 C:5 16.75 -13.97 C:10 16.75 -12.54 28 1 -2 2 18 2 3 19 1 4 19 1 29 5 -1 6 11 1 20 7 -2 21 8 -1 22 9 -1 24 10 -2 23 11 -2 12 13 1 12 18 1 13 26 1 14 15 1 14 27 1 15 29 1 16 23 1 16 25 1 25 17 -2 26 17 -1 18 28 1 27 19 -1 20 21 1 20 22 1 21 23 1 22 25 1 24 27 1 24 28 1 26 29 1 28 29 1', '29 31 H 16.75 -14.97 C 15.52 -16.07 C 21.66 -13.97 C 20.43 -16.07 C 16.75 -11.12 O 9.43 -9.73 O 13.06 -6.23 O 10.64 -7.63 O 15.56 -7.64 O 17.99 -16.07 C 10.64 -10.43 C 14.28 -13.97 C 14.28 -12.54 C 19.21 -12.54 C 17.98 -11.82 O 13.06 -10.43 O 15.53 -10.43 C 15.53 -14.67 C 20.43 -14.67 C 13.06 -7.63 C 11.85 -8.33 C 14.28 -8.33 C 11.85 -9.73 C 17.98 -14.67 C 14.28 -9.73 C 15.53 -11.85 C 19.21 -13.97 C 16.75 -13.97 C 16.75 -12.54 28 1 -2 2 18 2 3 19 1 4 19 1 29 5 -1 6 11 1 20 7 -2 21 8 -1 22 9 -1 24 10 -2 23 11 -2 12 13 1 12 18 1 13 26 1 14 15 1 14 27 1 15 29 1 16 23 1 16 25 1 25 17 -2 26 17 -1 18 28 1 27 19 -1 20 21 1 20 22 1 21 23 1 22 25 1 24 27 1 24 28 1 26 29 1 28 29 1', '29 31 H 16.75 -14.97 C:108 15.52 -16.07 C:21 21.66 -13.97 C:16 20.43 -16.07 C:12 16.75 -11.12 O 9.43 -9.73 O 13.06 -6.23 O 10.64 -7.63 O 15.56 -7.64 O 17.99 -16.07 C:63 10.64 -10.43 C:35 14.28 -13.97 C:30 14.28 -12.54 C:18 19.21 -12.54 C:37 17.98 -11.82 O 13.06 -10.43 O 15.53 -10.43 C:146 15.53 -14.67 C:26 20.43 -14.67 C:77 13.06 -7.63 C:71 11.85 -8.33 C:74 14.28 -8.33 C:77 11.85 -9.73 C:67 17.98 -14.67 C:101 14.28 -9.73 C:84 15.53 -11.85 C:51 19.21 -13.97 C:56 16.75 -13.97 C:41 16.75 -12.54 28 1 -2 2 18 2 3 19 1 4 19 1 29 5 -1 6 11 1 20 7 -2 21 8 -1 22 9 -1 24 10 -2 23 11 -2 12 13 1 12 18 1 13 26 1 14 15 1 14 27 1 15 29 1 16 23 1 16 25 1 25 17 -2 26 17 -1 18 28 1 27 19 -1 20 21 1 20 22 1 21 23 1 22 25 1 24 27 1 24 28 1 26 29 1 28 29 1', 'C21H36O7', 400.228, 'A', 'pm05_268_4', 1298, '', '', '1', 30, 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
(8926, '', '6b-Angeloyloxy-8b,10b-dihydroxy-3-oxoeremophilenolide', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:6004][CH: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)[CH2:1][CH2:2][C:3](=O)[C@H:4]([CH3:15])[C@@:5]23[CH3:14]', 'CC=C(C)C(=O)O[C@@H]2C1=C(C)C(=O)O[C@@]1(O)C[C@@]3(O)CCC(=O)[C@H](C)[C@@]23C', '[CH3:16][CH:142]=[C:126]([CH3:21])[C:166](=O)O[C@@H:71]2[C:151]1=[C:130]([CH3:9])[C:171](=O)O[C@@:103]1(O)[CH2:43][C@@:73]3(O)[CH2:34][CH2:37][C:209](=O)[C@H:47]([CH3:13])[C@@:50]23[CH3:12]', '27 29 C:6004 19.11 -14.30 C:6201 15.52 -14.98 C:13 18.60 -11.86 C:15 13.19 -12.20 C:14 14.38 -11.49 O 10.75 -10.78 O 18.00 -12.20 O 20.38 -9.39 O 16.75 -7.28 O 14.38 -7.28 C:6003 17.92 -14.98 C:2 11.97 -8.68 C:1 13.19 -7.98 C:9 15.58 -7.98 O 15.58 -12.20 O 18.17 -8.25 C:6002 16.75 -14.30 C:11 18.17 -10.51 C:3 11.97 -10.09 C:6001 16.75 -12.91 C:12 18.99 -9.39 C:7 16.75 -10.09 C:4 13.19 -10.78 C:6 15.58 -10.78 C:8 16.75 -8.68 C:10 14.38 -8.68 C:5 14.38 -10.09 1 11 1 2 17 1 3 18 1 23 4 -1 27 5 -1 6 19 2 7 20 2 8 21 2 25 9 -1 26 10 -1 11 17 2 12 13 1 12 19 1 13 26 1 14 25 1 14 26 1 15 20 1 24 15 -1 16 21 1 16 25 1 17 20 1 18 21 1 18 22 2 19 23 1 22 24 1 22 25 1 23 27 1 24 27 1 26 27 1', '27 29 C 19.11 -14.30 C 15.52 -14.98 C 18.60 -11.86 C 13.19 -12.20 C 14.38 -11.49 O 10.75 -10.78 O 18.00 -12.20 O 20.38 -9.39 O 16.75 -7.28 O 14.38 -7.28 C 17.92 -14.98 C 11.97 -8.68 C 13.19 -7.98 C 15.58 -7.98 O 15.58 -12.20 O 18.17 -8.25 C 16.75 -14.30 C 18.17 -10.51 C 11.97 -10.09 C 16.75 -12.91 C 18.99 -9.39 C 16.75 -10.09 C 13.19 -10.78 C 15.58 -10.78 C 16.75 -8.68 C 14.38 -8.68 C 14.38 -10.09 1 11 1 2 17 1 3 18 1 23 4 -1 27 5 -1 6 19 2 7 20 2 8 21 2 25 9 -1 26 10 -1 11 17 2 12 13 1 12 19 1 13 26 1 14 25 1 14 26 1 15 20 1 24 15 -1 16 21 1 16 25 1 17 20 1 18 21 1 18 22 2 19 23 1 22 24 1 22 25 1 23 27 1 24 27 1 26 27 1', '27 29 C:16 19.11 -14.30 C:21 15.52 -14.98 C:9 18.60 -11.86 C:13 13.19 -12.20 C:12 14.38 -11.49 O 10.75 -10.78 O 18.00 -12.20 O 20.38 -9.39 O 16.75 -7.28 O 14.38 -7.28 C:142 17.92 -14.98 C:37 11.97 -8.68 C:34 13.19 -7.98 C:43 15.58 -7.98 O 15.58 -12.20 O 18.17 -8.25 C:126 16.75 -14.30 C:130 18.17 -10.51 C:209 11.97 -10.09 C:166 16.75 -12.91 C:171 18.99 -9.39 C:151 16.75 -10.09 C:47 13.19 -10.78 C:71 15.58 -10.78 C:103 16.75 -8.68 C:73 14.38 -8.68 C:50 14.38 -10.09 1 11 1 2 17 1 3 18 1 23 4 -1 27 5 -1 6 19 2 7 20 2 8 21 2 25 9 -1 26 10 -1 11 17 2 12 13 1 12 19 1 13 26 1 14 25 1 14 26 1 15 20 1 24 15 -1 16 21 1 16 25 1 17 20 1 18 21 1 18 22 2 19 23 1 22 24 1 22 25 1 23 27 1 24 27 1 26 27 1', 'C20H26O7', 378.21, 'C', 'pm03_745_4', 1448, '', '', '1', 27, NULL, NULL),
(8927, '', '6b,8b,10b-Trihydroxy-3-oxoeremophilenolide', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:13][C:11]3=[C:7]2[C@@H:6](O)[C@:5]1([CH3:14])[C@@H:4]([CH3:15])[C:3](=O)[CH2:2][CH2:1][C@:10]1(O)[CH2:9][C@:8]2(O)O[C:12]3=O', 'CC3=C2[C@@H](O)[C@]1(C)[C@@H](C)C(=O)CC[C@]1(O)C[C@]2(O)OC3=O', '[CH3:9][C:129]3=[C:151]2[C@@H:70](O)[C@:50]1([CH3:12])[C@@H:47]([CH3:13])[C:209](=O)[CH2:37][CH2:34][C@:73]1(O)[CH2:43][C@:103]2(O)O[C:170]3=O', '21 23 C:13 18.61 -13.26 C:15 13.22 -13.59 C:14 14.41 -12.89 O 10.79 -12.18 O 20.38 -10.78 O 15.61 -13.59 O 14.41 -8.69 O 16.83 -8.69 C:2 12.00 -10.08 C:1 13.22 -9.38 C:9 15.61 -9.38 O 18.18 -9.66 C:11 18.18 -11.91 C:3 12.00 -11.49 C:12 19.01 -10.78 C:7 16.83 -11.49 C:4 13.22 -12.18 C:6 15.61 -12.18 C:10 14.41 -10.08 C:8 16.83 -10.08 C:5 14.41 -11.49 1 13 1 17 2 -1 21 3 -1 4 14 2 5 15 2 18 6 -1 19 7 -1 20 8 -1 9 10 1 9 14 1 10 19 1 11 19 1 11 20 1 12 15 1 12 20 1 13 15 1 13 16 2 14 17 1 16 18 1 16 20 1 17 21 1 18 21 1 19 21 1', '21 23 C 18.61 -13.26 C 13.22 -13.59 C 14.41 -12.89 O 10.79 -12.18 O 20.38 -10.78 O 15.61 -13.59 O 14.41 -8.69 O 16.83 -8.69 C 12.00 -10.08 C 13.22 -9.38 C 15.61 -9.38 O 18.18 -9.66 C 18.18 -11.91 C 12.00 -11.49 C 19.01 -10.78 C 16.83 -11.49 C 13.22 -12.18 C 15.61 -12.18 C 14.41 -10.08 C 16.83 -10.08 C 14.41 -11.49 1 13 1 17 2 -1 21 3 -1 4 14 2 5 15 2 18 6 -1 19 7 -1 20 8 -1 9 10 1 9 14 1 10 19 1 11 19 1 11 20 1 12 15 1 12 20 1 13 15 1 13 16 2 14 17 1 16 18 1 16 20 1 17 21 1 18 21 1 19 21 1', '21 23 C:9 18.61 -13.26 C:13 13.22 -13.59 C:12 14.41 -12.89 O 10.79 -12.18 O 20.38 -10.78 O 15.61 -13.59 O 14.41 -8.69 O 16.83 -8.69 C:37 12.00 -10.08 C:34 13.22 -9.38 C:43 15.61 -9.38 O 18.18 -9.66 C:129 18.18 -11.91 C:209 12.00 -11.49 C:170 19.01 -10.78 C:151 16.83 -11.49 C:47 13.22 -12.18 C:70 15.61 -12.18 C:73 14.41 -10.08 C:103 16.83 -10.08 C:50 14.41 -11.49 1 13 1 17 2 -1 21 3 -1 4 14 2 5 15 2 18 6 -1 19 7 -1 20 8 -1 9 10 1 9 14 1 10 19 1 11 19 1 11 20 1 12 15 1 12 20 1 13 15 1 13 16 2 14 17 1 16 18 1 16 20 1 17 21 1 18 21 1 19 21 1', 'C15H20O6', 296.157, 'C', 'pm03_745_5', 1448, '', '', '1', 27, NULL, NULL),
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(8944, '', '1b,10b(8,12)-Diepoxy-7b,11b-dihydroxy-8b,12a-dimethoxyeremophilane', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:12001]O[C@H:12]4O[C@@:8]3(O[CH3:8001])[CH2:9][C@@:10]12O[C@@H:1]1[CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]2([CH3:14])[CH2:6][C@@:7]3(O)[C@:11]4([CH3:13])O', 'CO[C@H]4O[C@@]3(OC)C[C@@]12O[C@@H]1CC[C@H](C)[C@@]2(C)C[C@@]3(O)[C@]4(C)O', '[CH3:56]O[C@H:111]4O[C@@:106]3(O[CH3:49])[CH2:35][C@@:62]12O[C@@H:62]1[CH2:23][CH2:24][C@H:39]([CH3:16])[C@@:34]2([CH3:19])[CH2:42][C@@:77]3(O)[C@:81]4([CH3:15])O', '23 26 C:12001 20.14 -12.31 C:8001 17.08 -8.33 C:15 12.24 -13.93 C:13 18.55 -12.66 C:14 13.46 -13.23 O 17.22 -13.57 O 15.88 -13.19 C:3 11.01 -11.80 C:2 11.01 -10.41 C:6 14.67 -12.52 C:9 14.67 -9.72 O 19.45 -11.11 O 15.88 -9.02 O 13.46 -9.01 O 17.22 -9.98 C:4 12.24 -12.52 C:1 12.24 -9.72 C:12 18.06 -11.11 C:11 17.22 -12.24 C:5 13.46 -11.80 C:7 15.88 -11.80 C:8 15.88 -10.41 C:10 13.46 -10.41 1 12 1 2 13 1 16 3 -1 19 4 -2 20 5 -1 19 6 -1 21 7 -1 8 9 1 8 16 1 9 17 1 10 20 1 10 21 1 11 22 1 11 23 1 18 12 -2 22 13 -1 17 14 -1 23 14 -1 15 18 1 15 22 1 16 20 1 17 23 1 18 19 1 19 21 1 20 23 1 21 22 1', '23 26 C 20.14 -12.31 C 17.08 -8.33 C 12.24 -13.93 C 18.55 -12.66 C 13.46 -13.23 O 17.22 -13.57 O 15.88 -13.19 C 11.01 -11.80 C 11.01 -10.41 C 14.67 -12.52 C 14.67 -9.72 O 19.45 -11.11 O 15.88 -9.02 O 13.46 -9.01 O 17.22 -9.98 C 12.24 -12.52 C 12.24 -9.72 C 18.06 -11.11 C 17.22 -12.24 C 13.46 -11.80 C 15.88 -11.80 C 15.88 -10.41 C 13.46 -10.41 1 12 1 2 13 1 16 3 -1 19 4 -2 20 5 -1 19 6 -1 21 7 -1 8 9 1 8 16 1 9 17 1 10 20 1 10 21 1 11 22 1 11 23 1 18 12 -2 22 13 -1 17 14 -1 23 14 -1 15 18 1 15 22 1 16 20 1 17 23 1 18 19 1 19 21 1 20 23 1 21 22 1', '23 26 C:56 20.14 -12.31 C:49 17.08 -8.33 C:16 12.24 -13.93 C:15 18.55 -12.66 C:19 13.46 -13.23 O 17.22 -13.57 O 15.88 -13.19 C:24 11.01 -11.80 C:23 11.01 -10.41 C:42 14.67 -12.52 C:35 14.67 -9.72 O 19.45 -11.11 O 15.88 -9.02 O 13.46 -9.01 O 17.22 -9.98 C:39 12.24 -12.52 C:62 12.24 -9.72 C:111 18.06 -11.11 C:81 17.22 -12.24 C:34 13.46 -11.80 C:77 15.88 -11.80 C:106 15.88 -10.41 C:62 13.46 -10.41 1 12 1 2 13 1 16 3 -1 19 4 -2 20 5 -1 19 6 -1 21 7 -1 8 9 1 8 16 1 9 17 1 10 20 1 10 21 1 11 22 1 11 23 1 18 12 -2 22 13 -1 17 14 -1 23 14 -1 15 18 1 15 22 1 16 20 1 17 23 1 18 19 1 19 21 1 20 23 1 21 22 1', 'C17H28O6', 328.178, 'C', 'pm07_1292_1', 620, '', '', '1', 27, 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
(8945, '', '1b,10b-Epoxy-7b-hydroxy-8a-methoxyeremophil-11aH-12,8b-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eremophilanes', '[CH3:8001]O[C@@:8]34[CH2:9][C@@:10]12O[C@@H:1]1[CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]2([CH3:14])[CH2:6][C@@:7]3(O)[C@H:11]([CH3:13])[C:12](=O)O4', 'CO[C@@]34C[C@@]12O[C@@H]1CC[C@H](C)[C@@]2(C)C[C@@]3(O)[C@H](C)C(=O)O4', '[CH3:50]O[C@@:107]34[CH2:31][C@@:63]12O[C@@H:65]1[CH2:27][CH2:24][C@H:43]([CH3:16])[C@@:37]2([CH3:19])[CH2:43][C@@:79]3(O)[C@H:43]([CH3:77])[C:178](=O)O4', '21 24 C:8001 17.43 -8.36 C:15 12.60 -13.95 C:13 17.97 -13.60 C:14 13.83 -13.26 O 19.78 -11.14 O 16.23 -13.22 C:3 11.37 -11.84 C:2 11.37 -10.44 C:6 15.02 -12.55 C:9 15.02 -9.74 O 16.23 -9.05 O 17.56 -10.01 O 13.83 -9.04 C:12 18.39 -11.14 C:4 12.60 -12.55 C:11 17.56 -12.27 C:1 12.60 -9.74 C:5 13.83 -11.84 C:7 16.23 -11.84 C:8 16.23 -10.44 C:10 13.83 -10.44 1 11 1 15 2 -1 16 3 -1 18 4 -1 5 14 2 19 6 -1 7 8 1 7 15 1 8 17 1 9 18 1 9 19 1 10 20 1 10 21 1 20 11 -2 12 14 1 12 20 1 17 13 -1 21 13 -1 14 16 1 15 18 1 16 19 1 17 21 1 18 21 1 19 20 1', '21 24 C 17.43 -8.36 C 12.60 -13.95 C 17.97 -13.60 C 13.83 -13.26 O 19.78 -11.14 O 16.23 -13.22 C 11.37 -11.84 C 11.37 -10.44 C 15.02 -12.55 C 15.02 -9.74 O 16.23 -9.05 O 17.56 -10.01 O 13.83 -9.04 C 18.39 -11.14 C 12.60 -12.55 C 17.56 -12.27 C 12.60 -9.74 C 13.83 -11.84 C 16.23 -11.84 C 16.23 -10.44 C 13.83 -10.44 1 11 1 15 2 -1 16 3 -1 18 4 -1 5 14 2 19 6 -1 7 8 1 7 15 1 8 17 1 9 18 1 9 19 1 10 20 1 10 21 1 20 11 -2 12 14 1 12 20 1 17 13 -1 21 13 -1 14 16 1 15 18 1 16 19 1 17 21 1 18 21 1 19 20 1', '21 24 C:50 17.43 -8.36 C:16 12.60 -13.95 C:7 17.97 -13.60 C:19 13.83 -13.26 O 19.78 -11.14 O 16.23 -13.22 C:24 11.37 -11.84 C:27 11.37 -10.44 C:43 15.02 -12.55 C:31 15.02 -9.74 O 16.23 -9.05 O 17.56 -10.01 O 13.83 -9.04 C:178 18.39 -11.14 C:43 12.60 -12.55 C:43 17.56 -12.27 C:65 12.60 -9.74 C:37 13.83 -11.84 C:79 16.23 -11.84 C:107 16.23 -10.44 C:63 13.83 -10.44 1 11 1 15 2 -1 16 3 -1 18 4 -1 5 14 2 19 6 -1 7 8 1 7 15 1 8 17 1 9 18 1 9 19 1 10 20 1 10 21 1 20 11 -2 12 14 1 12 20 1 17 13 -1 21 13 -1 14 16 1 15 18 1 16 19 1 17 21 1 18 21 1 19 20 1', 'C16H24O5', 296.168, 'C', 'pm07_1292_2', 620, '', '', '1', 27, NULL, NULL),
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(8952, 'Alatoside B', '2b-O-(b-d-glucopyranosyloxyl)-eudesma-4a-hydroxyl-11(13)-en-12-oic-acid', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]13[CH2:6][C@H:7]([C:11](=[CH2:12])[C:13](=O)O)[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][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)[CH2:3][C@@:4]3([CH3:15])O', '[H][C@@]13C[C@H](C(=C)C(=O)O)CC[C@@]1(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]3(C)O', '[H][C@@:55]13[CH2:27][C@H:41]([C:146](=[CH2:121])[C:167](=O)O)[CH2:28][CH2:44][C@@:34]1([CH3:20])[CH2:47][C@H:79](O[C@@H:97]2O[C@H:80]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]2O)[CH2:45][C@@:70]3([CH3:25])O', '31 33 H 15.54 -14.99 C:12 19.22 -16.09 C:15 15.13 -15.91 C:14 15.54 -11.12 O 20.45 -12.60 O 14.31 -6.23 O 21.65 -14.70 O 11.87 -6.23 O 9.44 -7.63 O 9.44 -10.44 O 13.64 -15.91 C:106 14.31 -7.63 C:8 17.99 -12.56 C:9 16.76 -11.84 C:3 13.07 -14.00 C:1 14.31 -11.84 C:6 16.76 -14.70 O 11.87 -11.84 O 13.07 -9.74 C:11 19.22 -14.70 C:13 20.45 -14.00 C:2 13.07 -12.56 C:7 17.99 -14.00 C:105 13.07 -8.34 C:104 11.87 -7.63 C:103 10.65 -8.34 C:102 10.65 -9.74 C:101 11.87 -10.44 C:4 14.31 -14.70 C:5 15.54 -14.00 C:10 15.54 -12.56 30 1 -2 2 20 2 29 3 -1 31 4 -1 5 21 2 6 12 1 7 21 1 25 8 -2 26 9 -1 27 10 -2 29 11 -2 24 12 -1 13 14 1 13 23 1 14 31 1 15 22 1 15 29 1 16 22 1 16 31 1 17 23 1 17 30 1 22 18 -1 28 18 -1 19 24 1 19 28 1 20 21 1 23 20 -1 24 25 1 25 26 1 26 27 1 27 28 1 29 30 1 30 31 1', '31 33 H 15.54 -14.99 C 19.22 -16.09 C 15.13 -15.91 C 15.54 -11.12 O 20.45 -12.60 O 14.31 -6.23 O 21.65 -14.70 O 11.87 -6.23 O 9.44 -7.63 O 9.44 -10.44 O 13.64 -15.91 C 14.31 -7.63 C 17.99 -12.56 C 16.76 -11.84 C 13.07 -14.00 C 14.31 -11.84 C 16.76 -14.70 O 11.87 -11.84 O 13.07 -9.74 C 19.22 -14.70 C 20.45 -14.00 C 13.07 -12.56 C 17.99 -14.00 C 13.07 -8.34 C 11.87 -7.63 C 10.65 -8.34 C 10.65 -9.74 C 11.87 -10.44 C 14.31 -14.70 C 15.54 -14.00 C 15.54 -12.56 30 1 -2 2 20 2 29 3 -1 31 4 -1 5 21 2 6 12 1 7 21 1 25 8 -2 26 9 -1 27 10 -2 29 11 -2 24 12 -1 13 14 1 13 23 1 14 31 1 15 22 1 15 29 1 16 22 1 16 31 1 17 23 1 17 30 1 22 18 -1 28 18 -1 19 24 1 19 28 1 20 21 1 23 20 -1 24 25 1 25 26 1 26 27 1 27 28 1 29 30 1 30 31 1', '31 33 H 15.54 -14.99 C:121 19.22 -16.09 C:25 15.13 -15.91 C:20 15.54 -11.12 O 20.45 -12.60 O 14.31 -6.23 O 21.65 -14.70 O 11.87 -6.23 O 9.44 -7.63 O 9.44 -10.44 O 13.64 -15.91 C:63 14.31 -7.63 C:28 17.99 -12.56 C:44 16.76 -11.84 C:45 13.07 -14.00 C:47 14.31 -11.84 C:27 16.76 -14.70 O 11.87 -11.84 O 13.07 -9.74 C:146 19.22 -14.70 C:167 20.45 -14.00 C:79 13.07 -12.56 C:41 17.99 -14.00 C:80 13.07 -8.34 C:72 11.87 -7.63 C:79 10.65 -8.34 C:75 10.65 -9.74 C:97 11.87 -10.44 C:70 14.31 -14.70 C:55 15.54 -14.00 C:34 15.54 -12.56 30 1 -2 2 20 2 29 3 -1 31 4 -1 5 21 2 6 12 1 7 21 1 25 8 -2 26 9 -1 27 10 -2 29 11 -2 24 12 -1 13 14 1 13 23 1 14 31 1 15 22 1 15 29 1 16 22 1 16 31 1 17 23 1 17 30 1 22 18 -1 28 18 -1 19 24 1 19 28 1 20 21 1 23 20 -1 24 25 1 25 26 1 26 27 1 27 28 1 29 30 1 30 31 1', 'C21H34O9', 430.227, 'P', 'ph63_835_2', 2586, '', '', '1', 31, NULL, NULL),
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(8954, 'Alatoside C', '5b-O-(b-d-glucopyranosyloxyl)-eudesma-4(15),11(13)-dien-12-oic-acid', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH2:15]=[C:4]1[CH2:3][CH2:2][CH2:1][C@:10]2([CH3:14])[CH2:9][CH2:8][C@@H:7]([C:11](=[CH2:12])[C:13](=O)O)[CH2:6][C@:5]12O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', 'C=C1CCC[C@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@]12O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', '[CH2:112]=[C:151]1[CH2:38][CH2:24][CH2:35][C@:40]2([CH3:24])[CH2:35][CH2:28][C@@H:39]([C:146](=[CH2:125])[C:168](=O)O)[CH2:39][C@:77]12O[C@@H:96]3O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:74]3O', '29 31 C:15 13.17 -11.09 C:12 17.99 -11.09 C:14 14.37 -6.20 O 19.20 -7.60 O 10.75 -13.96 O 20.41 -9.69 O 16.80 -14.66 O 14.37 -16.07 O 16.80 -11.86 C:2 11.95 -7.60 C:106 11.95 -14.66 C:3 11.95 -8.99 C:8 16.80 -7.60 C:1 13.17 -6.90 C:9 15.59 -6.90 C:6 15.59 -9.69 O 13.17 -12.56 O 14.37 -10.47 C:4 13.17 -9.69 C:13 19.20 -8.99 C:11 17.99 -9.69 C:7 16.80 -8.99 C:103 15.59 -13.96 C:104 14.37 -14.66 C:102 15.59 -12.56 C:105 13.17 -13.96 C:101 14.37 -11.86 C:10 14.37 -7.60 C:5 14.37 -8.99 1 19 2 2 21 2 28 3 -1 4 20 2 5 11 1 6 20 1 23 7 -1 24 8 -2 25 9 -2 10 12 1 10 14 1 26 11 -1 12 19 1 13 15 1 13 22 1 14 28 1 15 28 1 16 22 1 16 29 1 17 26 1 17 27 1 27 18 -1 29 18 -1 19 29 1 20 21 1 22 21 -1 23 24 1 23 25 1 24 26 1 25 27 1 28 29 1', '29 31 C 13.17 -11.09 C 17.99 -11.09 C 14.37 -6.20 O 19.20 -7.60 O 10.75 -13.96 O 20.41 -9.69 O 16.80 -14.66 O 14.37 -16.07 O 16.80 -11.86 C 11.95 -7.60 C 11.95 -14.66 C 11.95 -8.99 C 16.80 -7.60 C 13.17 -6.90 C 15.59 -6.90 C 15.59 -9.69 O 13.17 -12.56 O 14.37 -10.47 C 13.17 -9.69 C 19.20 -8.99 C 17.99 -9.69 C 16.80 -8.99 C 15.59 -13.96 C 14.37 -14.66 C 15.59 -12.56 C 13.17 -13.96 C 14.37 -11.86 C 14.37 -7.60 C 14.37 -8.99 1 19 2 2 21 2 28 3 -1 4 20 2 5 11 1 6 20 1 23 7 -1 24 8 -2 25 9 -2 10 12 1 10 14 1 26 11 -1 12 19 1 13 15 1 13 22 1 14 28 1 15 28 1 16 22 1 16 29 1 17 26 1 17 27 1 27 18 -1 29 18 -1 19 29 1 20 21 1 22 21 -1 23 24 1 23 25 1 24 26 1 25 27 1 28 29 1', '29 31 C:112 13.17 -11.09 C:125 17.99 -11.09 C:24 14.37 -6.20 O 19.20 -7.60 O 10.75 -13.96 O 20.41 -9.69 O 16.80 -14.66 O 14.37 -16.07 O 16.80 -11.86 C:24 11.95 -7.60 C:63 11.95 -14.66 C:38 11.95 -8.99 C:28 16.80 -7.60 C:35 13.17 -6.90 C:35 15.59 -6.90 C:39 15.59 -9.69 O 13.17 -12.56 O 14.37 -10.47 C:151 13.17 -9.69 C:168 19.20 -8.99 C:146 17.99 -9.69 C:39 16.80 -8.99 C:79 15.59 -13.96 C:72 14.37 -14.66 C:74 15.59 -12.56 C:79 13.17 -13.96 C:96 14.37 -11.86 C:40 14.37 -7.60 C:77 14.37 -8.99 1 19 2 2 21 2 28 3 -1 4 20 2 5 11 1 6 20 1 23 7 -1 24 8 -2 25 9 -2 10 12 1 10 14 1 26 11 -1 12 19 1 13 15 1 13 22 1 14 28 1 15 28 1 16 22 1 16 29 1 17 26 1 17 27 1 27 18 -1 29 18 -1 19 29 1 20 21 1 22 21 -1 23 24 1 23 25 1 24 26 1 25 27 1 28 29 1', 'C21H32O8', 412.22, 'M', 'ph63_835_3', 2586, '', '', '1', 31, NULL, NULL),
(8955, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH2:15]=[C:4]1[CH2:3][CH2:2][CH2:1][C@:10]2([CH3:14])[CH2:9][CH2:8][C@@H:7]([C:11](=[CH2:12])[C:13](=O)O)[CH2:6][C@:5]12O', 'C=C1CCC[C@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@]12O', '[CH2:110]=[C:152]1[CH2:37][CH2:22][CH2:35][C@:39]2([CH3:22])[CH2:34][CH2:26][C@@H:38]([C:146](=[CH2:123])[C:168](=O)O)[CH2:36][C@:73]12O', '18 19 C:15 12.59 -13.63 C:12 17.42 -13.63 C:14 13.78 -8.70 O 18.62 -10.12 O 19.81 -12.22 O 13.78 -12.90 C:2 11.35 -10.12 C:3 11.35 -11.52 C:8 16.18 -10.12 C:1 12.59 -9.41 C:9 14.98 -9.41 C:6 14.98 -12.22 C:4 12.59 -12.22 C:11 17.42 -12.22 C:13 18.62 -11.52 C:7 16.18 -11.52 C:10 13.78 -10.12 C:5 13.78 -11.52 1 13 2 2 14 2 17 3 -1 4 15 2 5 15 1 18 6 -1 7 8 1 7 10 1 8 13 1 9 11 1 9 16 1 10 17 1 11 17 1 12 16 1 12 18 1 13 18 1 14 15 1 16 14 -1 17 18 1', '18 19 C 12.59 -13.63 C 17.42 -13.63 C 13.78 -8.70 O 18.62 -10.12 O 19.81 -12.22 O 13.78 -12.90 C 11.35 -10.12 C 11.35 -11.52 C 16.18 -10.12 C 12.59 -9.41 C 14.98 -9.41 C 14.98 -12.22 C 12.59 -12.22 C 17.42 -12.22 C 18.62 -11.52 C 16.18 -11.52 C 13.78 -10.12 C 13.78 -11.52 1 13 2 2 14 2 17 3 -1 4 15 2 5 15 1 18 6 -1 7 8 1 7 10 1 8 13 1 9 11 1 9 16 1 10 17 1 11 17 1 12 16 1 12 18 1 13 18 1 14 15 1 16 14 -1 17 18 1', '18 19 C:110 12.59 -13.63 C:123 17.42 -13.63 C:22 13.78 -8.70 O 18.62 -10.12 O 19.81 -12.22 O 13.78 -12.90 C:22 11.35 -10.12 C:37 11.35 -11.52 C:26 16.18 -10.12 C:35 12.59 -9.41 C:34 14.98 -9.41 C:36 14.98 -12.22 C:152 12.59 -12.22 C:146 17.42 -12.22 C:168 18.62 -11.52 C:38 16.18 -11.52 C:39 13.78 -10.12 C:73 13.78 -11.52 1 13 2 2 14 2 17 3 -1 4 15 2 5 15 1 18 6 -1 7 8 1 7 10 1 8 13 1 9 11 1 9 16 1 10 17 1 11 17 1 12 16 1 12 18 1 13 18 1 14 15 1 16 14 -1 17 18 1', 'C15H22O3', 250.159, 'C', 'ph63_835_3a', 2586, '', '', '1', 31, NULL, NULL),
(8956, 'Alatoside D', '5a-O-(b-d-glucopyranosyloxyl)-eudesma-3,11(13)-dien-12-oic acid', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH2:12]=[C:11]([C:13](=O)O)[C@@H:7]3[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][CH:3]=[C:4]([CH3:15])[C@:5]1(O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:6]3', 'C=C(C(=O)O)[C@@H]3CC[C@@]1(C)CCC=C(C)[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3', '[CH2:125]=[C:147]([C:168](=O)O)[C@@H:42]3[CH2:29][CH2:34][C@@:41]1([CH3:18])[CH2:33][CH2:28][CH:117]=[C:135]([CH3:20])[C@:80]1(O[C@@H:96]2O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]2O)[CH2:41]3', '29 31 C:12 18.00 -11.09 C:15 13.18 -11.09 C:14 14.38 -6.20 O 19.21 -7.60 O 10.75 -13.97 O 20.41 -9.69 O 16.81 -14.67 O 14.38 -16.08 O 16.81 -11.87 C:3 11.96 -8.99 C:2 11.96 -7.60 C:106 11.96 -14.67 C:8 16.81 -7.60 C:1 13.18 -6.90 C:9 15.60 -6.90 C:6 15.60 -9.69 O 13.18 -12.57 O 14.38 -10.47 C:13 19.21 -8.99 C:11 18.00 -9.69 C:4 13.18 -9.69 C:7 16.81 -8.99 C:103 15.60 -13.97 C:104 14.38 -14.67 C:102 15.60 -12.57 C:105 13.18 -13.97 C:101 14.38 -11.87 C:10 14.38 -7.60 C:5 14.38 -8.99 1 20 2 2 21 1 28 3 -1 4 19 2 5 12 1 6 19 1 23 7 -1 24 8 -2 25 9 -2 10 11 1 10 21 2 11 14 1 26 12 -1 13 15 1 13 22 1 14 28 1 15 28 1 16 22 1 16 29 1 17 26 1 17 27 1 27 18 -1 29 18 -2 19 20 1 22 20 -1 21 29 1 23 24 1 23 25 1 24 26 1 25 27 1 28 29 1', '29 31 C 18.00 -11.09 C 13.18 -11.09 C 14.38 -6.20 O 19.21 -7.60 O 10.75 -13.97 O 20.41 -9.69 O 16.81 -14.67 O 14.38 -16.08 O 16.81 -11.87 C 11.96 -8.99 C 11.96 -7.60 C 11.96 -14.67 C 16.81 -7.60 C 13.18 -6.90 C 15.60 -6.90 C 15.60 -9.69 O 13.18 -12.57 O 14.38 -10.47 C 19.21 -8.99 C 18.00 -9.69 C 13.18 -9.69 C 16.81 -8.99 C 15.60 -13.97 C 14.38 -14.67 C 15.60 -12.57 C 13.18 -13.97 C 14.38 -11.87 C 14.38 -7.60 C 14.38 -8.99 1 20 2 2 21 1 28 3 -1 4 19 2 5 12 1 6 19 1 23 7 -1 24 8 -2 25 9 -2 10 11 1 10 21 2 11 14 1 26 12 -1 13 15 1 13 22 1 14 28 1 15 28 1 16 22 1 16 29 1 17 26 1 17 27 1 27 18 -1 29 18 -2 19 20 1 22 20 -1 21 29 1 23 24 1 23 25 1 24 26 1 25 27 1 28 29 1', '29 31 C:125 18.00 -11.09 C:20 13.18 -11.09 C:18 14.38 -6.20 O 19.21 -7.60 O 10.75 -13.97 O 20.41 -9.69 O 16.81 -14.67 O 14.38 -16.08 O 16.81 -11.87 C:117 11.96 -8.99 C:28 11.96 -7.60 C:63 11.96 -14.67 C:29 16.81 -7.60 C:33 13.18 -6.90 C:34 15.60 -6.90 C:41 15.60 -9.69 O 13.18 -12.57 O 14.38 -10.47 C:168 19.21 -8.99 C:147 18.00 -9.69 C:135 13.18 -9.69 C:42 16.81 -8.99 C:79 15.60 -13.97 C:72 14.38 -14.67 C:75 15.60 -12.57 C:79 13.18 -13.97 C:96 14.38 -11.87 C:41 14.38 -7.60 C:80 14.38 -8.99 1 20 2 2 21 1 28 3 -1 4 19 2 5 12 1 6 19 1 23 7 -1 24 8 -2 25 9 -2 10 11 1 10 21 2 11 14 1 26 12 -1 13 15 1 13 22 1 14 28 1 15 28 1 16 22 1 16 29 1 17 26 1 17 27 1 27 18 -1 29 18 -2 19 20 1 22 20 -1 21 29 1 23 24 1 23 25 1 24 26 1 25 27 1 28 29 1', 'C21H32O8', 412.22, 'M', 'ph63_835_4', 2586, '', '', '1', 31, NULL, NULL),
(8957, 'Alatoside E', '3b-O-(b-d-Glucopyranosyloxyl)-megastigma-9-one', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[CH3:10][C:9](=O)[CH2:8][CH2:7][C@H:6]2[C@H:5]([CH3:13])[CH2:4][C@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:2][C@:1]2([CH3:11])[CH3:12]', 'CC(=O)CC[C@H]2[C@H](C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@]2(C)C', '[CH3:30][C:210](=O)[CH2:46][CH2:24][C@H:54]2[C@H:35]([CH3:31])[CH2:45][C@H:76](O[C@@H:103]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)[CH2:48][C@:37]2([CH3:21])[CH3:21]', '26 27 C:10 21.63 -8.37 C:13 17.99 -10.47 C:11 14.86 -6.46 C:12 16.26 -6.46 O 20.42 -6.27 O 9.51 -13.97 O 13.13 -16.07 O 15.58 -14.66 O 15.56 -11.87 C:106 10.72 -14.67 C:8 19.20 -8.37 C:7 17.99 -7.67 C:4 15.58 -10.47 C:2 14.35 -8.37 O 13.13 -10.47 O 11.93 -12.57 C:9 20.42 -7.67 C:5 16.77 -9.77 C:3 14.36 -9.77 C:105 11.93 -13.97 C:104 13.13 -14.67 C:103 14.36 -13.97 C:102 14.36 -12.57 C:101 13.13 -11.87 C:6 16.77 -8.37 C:1 15.58 -7.67 1 17 1 18 2 -2 26 3 -1 26 4 -2 5 17 2 6 10 1 21 7 -2 22 8 -1 23 9 -2 20 10 -1 11 12 1 11 17 1 25 12 -1 13 18 1 13 19 1 14 19 1 14 26 1 19 15 -2 24 15 -1 16 20 1 16 24 1 18 25 1 20 21 1 21 22 1 22 23 1 23 24 1 25 26 1', '26 27 C 21.63 -8.37 C 17.99 -10.47 C 14.86 -6.46 C 16.26 -6.46 O 20.42 -6.27 O 9.51 -13.97 O 13.13 -16.07 O 15.58 -14.66 O 15.56 -11.87 C 10.72 -14.67 C 19.20 -8.37 C 17.99 -7.67 C 15.58 -10.47 C 14.35 -8.37 O 13.13 -10.47 O 11.93 -12.57 C 20.42 -7.67 C 16.77 -9.77 C 14.36 -9.77 C 11.93 -13.97 C 13.13 -14.67 C 14.36 -13.97 C 14.36 -12.57 C 13.13 -11.87 C 16.77 -8.37 C 15.58 -7.67 1 17 1 18 2 -2 26 3 -1 26 4 -2 5 17 2 6 10 1 21 7 -2 22 8 -1 23 9 -2 20 10 -1 11 12 1 11 17 1 25 12 -1 13 18 1 13 19 1 14 19 1 14 26 1 19 15 -2 24 15 -1 16 20 1 16 24 1 18 25 1 20 21 1 21 22 1 22 23 1 23 24 1 25 26 1', '26 27 C:30 21.63 -8.37 C:31 17.99 -10.47 C:21 14.86 -6.46 C:21 16.26 -6.46 O 20.42 -6.27 O 9.51 -13.97 O 13.13 -16.07 O 15.58 -14.66 O 15.56 -11.87 C:63 10.72 -14.67 C:46 19.20 -8.37 C:24 17.99 -7.67 C:45 15.58 -10.47 C:48 14.35 -8.37 O 13.13 -10.47 O 11.93 -12.57 C:210 20.42 -7.67 C:35 16.77 -9.77 C:76 14.36 -9.77 C:78 11.93 -13.97 C:72 13.13 -14.67 C:78 14.36 -13.97 C:75 14.36 -12.57 C:103 13.13 -11.87 C:54 16.77 -8.37 C:37 15.58 -7.67 1 17 1 18 2 -2 26 3 -1 26 4 -2 5 17 2 6 10 1 21 7 -2 22 8 -1 23 9 -2 20 10 -1 11 12 1 11 17 1 25 12 -1 13 18 1 13 19 1 14 19 1 14 26 1 19 15 -2 24 15 -1 16 20 1 16 24 1 18 25 1 20 21 1 21 22 1 22 23 1 23 24 1 25 26 1', 'C19H34O7', 374.199, 'M', 'ph63_835_5', 2586, '', '', '1', 31, NULL, NULL),
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(8965, 'Celerioside A', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]23[CH2:6][C@H:7]([C:11]([CH3:12])([CH3:13])O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:8][CH2:9][C@:10]24[C:14](=O)O[C@:4]3([CH3:15])[CH2:3][CH2:2][C@H:1]4O', '[H][C@@]23C[C@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]24C(=O)O[C@]3(C)CC[C@H]4O', '[H][C@@:50]23[CH2:26][C@H:46]([C:79]([CH3:23])([CH3:25])O[C@@H:99]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]1O)[CH2:25][CH2:28][C@:55]24[C:178](=O)O[C@:83]3([CH3:21])[CH2:35][CH2:30][C@H:74]4O', '31 34 H 13.22 -10.44 C:12 16.83 -11.54 C:13 18.02 -9.47 C:15 12.01 -11.54 O 14.47 -6.01 O 14.47 -14.26 O 12.01 -6.01 O 20.39 -14.94 O 18.02 -16.31 O 20.39 -12.21 C:106 15.65 -14.94 C:2 10.80 -8.07 C:8 15.65 -8.07 C:3 10.80 -9.47 C:9 14.42 -7.37 C:6 14.47 -10.15 O 16.83 -12.89 O 12.01 -8.80 O 18.02 -10.84 C:14 13.22 -6.69 C:1 12.01 -7.37 C:103 19.20 -14.26 C:104 18.02 -14.94 C:102 19.20 -12.89 C:105 16.83 -14.26 C:7 15.65 -9.47 C:101 18.02 -12.21 C:11 16.83 -10.15 C:4 12.01 -10.15 C:5 13.22 -9.47 C:10 13.22 -8.07 30 1 -2 2 28 1 3 28 1 29 4 -2 5 20 2 6 11 1 21 7 -1 22 8 -1 23 9 -2 24 10 -2 25 11 -1 12 14 1 12 21 1 13 15 1 13 26 1 14 29 1 15 31 1 16 26 1 16 30 1 17 25 1 17 27 1 18 20 1 18 29 1 27 19 -1 19 28 1 31 20 -1 21 31 1 22 23 1 22 24 1 23 25 1 24 27 1 26 28 -1 29 30 1 30 31 1', '31 34 H 13.22 -10.44 C 16.83 -11.54 C 18.02 -9.47 C 12.01 -11.54 O 14.47 -6.01 O 14.47 -14.26 O 12.01 -6.01 O 20.39 -14.94 O 18.02 -16.31 O 20.39 -12.21 C 15.65 -14.94 C 10.80 -8.07 C 15.65 -8.07 C 10.80 -9.47 C 14.42 -7.37 C 14.47 -10.15 O 16.83 -12.89 O 12.01 -8.80 O 18.02 -10.84 C 13.22 -6.69 C 12.01 -7.37 C 19.20 -14.26 C 18.02 -14.94 C 19.20 -12.89 C 16.83 -14.26 C 15.65 -9.47 C 18.02 -12.21 C 16.83 -10.15 C 12.01 -10.15 C 13.22 -9.47 C 13.22 -8.07 30 1 -2 2 28 1 3 28 1 29 4 -2 5 20 2 6 11 1 21 7 -1 22 8 -1 23 9 -2 24 10 -2 25 11 -1 12 14 1 12 21 1 13 15 1 13 26 1 14 29 1 15 31 1 16 26 1 16 30 1 17 25 1 17 27 1 18 20 1 18 29 1 27 19 -1 19 28 1 31 20 -1 21 31 1 22 23 1 22 24 1 23 25 1 24 27 1 26 28 -1 29 30 1 30 31 1', '31 34 H 13.22 -10.44 C:23 16.83 -11.54 C:25 18.02 -9.47 C:21 12.01 -11.54 O 14.47 -6.01 O 14.47 -14.26 O 12.01 -6.01 O 20.39 -14.94 O 18.02 -16.31 O 20.39 -12.21 C:63 15.65 -14.94 C:30 10.80 -8.07 C:25 15.65 -8.07 C:35 10.80 -9.47 C:28 14.42 -7.37 C:26 14.47 -10.15 O 16.83 -12.89 O 12.01 -8.80 O 18.02 -10.84 C:178 13.22 -6.69 C:74 12.01 -7.37 C:79 19.20 -14.26 C:72 18.02 -14.94 C:75 19.20 -12.89 C:78 16.83 -14.26 C:46 15.65 -9.47 C:99 18.02 -12.21 C:79 16.83 -10.15 C:83 12.01 -10.15 C:50 13.22 -9.47 C:55 13.22 -8.07 30 1 -2 2 28 1 3 28 1 29 4 -2 5 20 2 6 11 1 21 7 -1 22 8 -1 23 9 -2 24 10 -2 25 11 -1 12 14 1 12 21 1 13 15 1 13 26 1 14 29 1 15 31 1 16 26 1 16 30 1 17 25 1 17 27 1 18 20 1 18 29 1 27 19 -1 19 28 1 31 20 -1 21 31 1 22 23 1 22 24 1 23 25 1 24 27 1 26 28 -1 29 30 1 30 31 1', 'C21H34O9', 430.227, 'P', 'ph64_1003_1', 1148, '', '', '1', 31, NULL, NULL),
(8966, '', '(1R,4S,5R,7R,10S)-1,11-Dihydroxyeudesman-14,4-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][C@H:7]([C:11]([CH3:12])([CH3:13])O)[CH2:8][CH2:9][C@:10]13[C:14](=O)O[C@:4]2([CH3:15])[CH2:3][CH2:2][C@H:1]3O', '[H][C@@]12C[C@H](C(C)(C)O)CC[C@]13C(=O)O[C@]2(C)CC[C@H]3O', '[H][C@@:50]12[CH2:26][C@H:47]([C:71]([CH3:27])([CH3:28])O)[CH2:25][CH2:28][C@:55]13[C:177](=O)O[C@:83]2([CH3:20])[CH2:35][CH2:30][C@H:74]3O', '20 22 H 14.37 -12.77 C:12 17.94 -13.86 C:13 19.12 -11.81 C:15 13.18 -13.86 O 15.61 -8.39 O 13.18 -8.39 O 19.12 -13.17 C:2 11.98 -10.43 C:8 16.77 -10.43 C:3 11.98 -11.81 C:9 15.56 -9.74 C:6 15.61 -12.49 O 13.18 -11.15 C:14 14.37 -9.07 C:1 13.18 -9.74 C:7 16.77 -11.81 C:11 17.94 -12.49 C:4 13.18 -12.49 C:5 14.37 -11.81 C:10 14.37 -10.43 19 1 -2 2 17 1 3 17 1 18 4 -2 5 14 2 15 6 -1 7 17 1 8 10 1 8 15 1 9 11 1 9 16 1 10 18 1 11 20 1 12 16 1 12 19 1 13 14 1 13 18 1 20 14 -1 15 20 1 16 17 -1 18 19 1 19 20 1', '20 22 H 14.37 -12.77 C 17.94 -13.86 C 19.12 -11.81 C 13.18 -13.86 O 15.61 -8.39 O 13.18 -8.39 O 19.12 -13.17 C 11.98 -10.43 C 16.77 -10.43 C 11.98 -11.81 C 15.56 -9.74 C 15.61 -12.49 O 13.18 -11.15 C 14.37 -9.07 C 13.18 -9.74 C 16.77 -11.81 C 17.94 -12.49 C 13.18 -12.49 C 14.37 -11.81 C 14.37 -10.43 19 1 -2 2 17 1 3 17 1 18 4 -2 5 14 2 15 6 -1 7 17 1 8 10 1 8 15 1 9 11 1 9 16 1 10 18 1 11 20 1 12 16 1 12 19 1 13 14 1 13 18 1 20 14 -1 15 20 1 16 17 -1 18 19 1 19 20 1', '20 22 H 14.37 -12.77 C:27 17.94 -13.86 C:28 19.12 -11.81 C:20 13.18 -13.86 O 15.61 -8.39 O 13.18 -8.39 O 19.12 -13.17 C:30 11.98 -10.43 C:25 16.77 -10.43 C:35 11.98 -11.81 C:28 15.56 -9.74 C:26 15.61 -12.49 O 13.18 -11.15 C:177 14.37 -9.07 C:74 13.18 -9.74 C:47 16.77 -11.81 C:71 17.94 -12.49 C:83 13.18 -12.49 C:50 14.37 -11.81 C:55 14.37 -10.43 19 1 -2 2 17 1 3 17 1 18 4 -2 5 14 2 15 6 -1 7 17 1 8 10 1 8 15 1 9 11 1 9 16 1 10 18 1 11 20 1 12 16 1 12 19 1 13 14 1 13 18 1 20 14 -1 15 20 1 16 17 -1 18 19 1 19 20 1', 'C15H24O4', 268.166, 'P', 'ph64_1003_1a', 1148, '', '', '1', 31, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(8987, '', '(1S,4S,5R,7R,10R)-11,14-Dihydroxyguai-3-one', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:1]12[CH2:2][C:3](=O)[C@@H:4]([CH3:15])[C@:5]1([H])[CH2:6][C@H:7]([C:11]([CH3:13])([CH3:12])O)[CH2:8][CH2:9][C@H:10]2[CH2:14]O', '[H][C@]12CC(=O)[C@@H](C)[C@]1([H])C[C@H](C(C)(C)O)CC[C@H]2CO', '[H][C@:44]12[CH2:46][C:219](=O)[C@@H:52]([CH3:13])[C@:49]1([H])[CH2:36][C@H:52]([C:72]([CH3:28])([CH3:28])O)[CH2:26][CH2:29][C@H:48]2[CH2:66]O', '20 21 H 15.60 -8.97 H 14.82 -12.29 C:15 12.66 -12.49 C:13 19.42 -13.89 C:12 17.26 -14.94 O 11.68 -9.61 O 15.41 -7.24 O 18.66 -15.06 C:14 16.71 -7.90 C:9 18.05 -9.95 C:8 18.37 -11.39 C:2 14.18 -9.12 C:6 15.97 -12.49 C:3 13.03 -10.01 C:4 13.52 -11.39 C:10 16.71 -9.30 C:7 17.44 -12.49 C:11 18.05 -13.78 C:1 15.41 -9.95 C:5 15.09 -11.39 19 1 -1 20 2 -2 15 3 -2 4 18 1 5 18 1 6 14 2 7 9 1 8 18 1 16 9 -2 10 11 1 10 16 1 11 17 1 12 14 1 12 19 1 13 17 1 13 20 1 14 15 1 15 20 1 16 19 1 17 18 -1 19 20 1', '20 21 H 15.60 -8.97 H 14.82 -12.29 C 12.66 -12.49 C 19.42 -13.89 C 17.26 -14.94 O 11.68 -9.61 O 15.41 -7.24 O 18.66 -15.06 C 16.71 -7.90 C 18.05 -9.95 C 18.37 -11.39 C 14.18 -9.12 C 15.97 -12.49 C 13.03 -10.01 C 13.52 -11.39 C 16.71 -9.30 C 17.44 -12.49 C 18.05 -13.78 C 15.41 -9.95 C 15.09 -11.39 19 1 -1 20 2 -2 15 3 -2 4 18 1 5 18 1 6 14 2 7 9 1 8 18 1 16 9 -2 10 11 1 10 16 1 11 17 1 12 14 1 12 19 1 13 17 1 13 20 1 14 15 1 15 20 1 16 19 1 17 18 -1 19 20 1', '20 21 H 15.60 -8.97 H 14.82 -12.29 C:13 12.66 -12.49 C:28 19.42 -13.89 C:28 17.26 -14.94 O 11.68 -9.61 O 15.41 -7.24 O 18.66 -15.06 C:66 16.71 -7.90 C:29 18.05 -9.95 C:26 18.37 -11.39 C:46 14.18 -9.12 C:36 15.97 -12.49 C:219 13.03 -10.01 C:52 13.52 -11.39 C:48 16.71 -9.30 C:52 17.44 -12.49 C:72 18.05 -13.78 C:44 15.41 -9.95 C:49 15.09 -11.39 19 1 -1 20 2 -2 15 3 -2 4 18 1 5 18 1 6 14 2 7 9 1 8 18 1 16 9 -2 10 11 1 10 16 1 11 17 1 12 14 1 12 19 1 13 17 1 13 20 1 14 15 1 15 20 1 16 19 1 17 18 -1 19 20 1', 'C15H26O3', 254.175, 'P', 'cpb03_152_5a', 1149, '', '', '1', 14, NULL, NULL),
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