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
(146, 'Angustanoic acid H', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][CH2:7][C:8]1=[CH:14][C:13](=[C:15]([CH3:17])[CH:16]=O)[CH2:12][CH2:11][C@:9]1(O)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[C:19](=O)O', '[H][C@@]23CCC1=CC(=C(C)C=O)CC[C@]1(O)[C@@]2(C)CCC[C@]3(C)C(=O)O', '[H][C@@:47]23[CH2:24][CH2:33][C:150]1=[CH:124][C:150](=[C:130]([CH3:10])[CH:191]=O)[CH2:21][CH2:29][C@:75]1(O)[C@@:43]2([CH3:17])[CH2:32][CH2:19][CH2:37][C@:44]3([CH3:29])[C:183](=O)O', '25 27 H 14.29 -13.39 C:17 20.44 -8.91 C:18 14.02 -14.26 C:20 14.29 -9.63 O 20.41 -6.09 O 12.31 -15.53 O 10.68 -13.77 O 16.71 -9.63 C:16 19.20 -6.79 C:14 17.97 -10.34 C:2 11.82 -11.07 C:12 16.75 -8.23 C:7 16.75 -12.48 C:3 11.82 -12.48 C:6 15.51 -13.19 C:1 13.04 -10.34 C:11 15.51 -8.91 C:15 19.20 -8.23 C:19 12.01 -14.17 C:13 17.97 -8.91 C:8 16.75 -11.07 C:5 14.29 -12.48 C:4 13.04 -13.19 C:10 14.29 -11.07 C:9 15.51 -10.34 22 1 -2 2 18 1 23 3 -2 24 4 -1 5 9 2 6 19 2 7 19 1 25 8 -2 9 18 1 10 20 1 10 21 2 11 14 1 11 16 1 12 17 1 12 20 1 13 15 1 13 21 1 14 23 1 15 22 1 16 24 1 17 25 1 18 20 2 23 19 -1 21 25 1 22 23 1 22 24 1 24 25 1', '25 27 H 14.29 -13.39 C 20.44 -8.91 C 14.02 -14.26 C 14.29 -9.63 O 20.41 -6.09 O 12.31 -15.53 O 10.68 -13.77 O 16.71 -9.63 C 19.20 -6.79 C 17.97 -10.34 C 11.82 -11.07 C 16.75 -8.23 C 16.75 -12.48 C 11.82 -12.48 C 15.51 -13.19 C 13.04 -10.34 C 15.51 -8.91 C 19.20 -8.23 C 12.01 -14.17 C 17.97 -8.91 C 16.75 -11.07 C 14.29 -12.48 C 13.04 -13.19 C 14.29 -11.07 C 15.51 -10.34 22 1 -2 2 18 1 23 3 -2 24 4 -1 5 9 2 6 19 2 7 19 1 25 8 -2 9 18 1 10 20 1 10 21 2 11 14 1 11 16 1 12 17 1 12 20 1 13 15 1 13 21 1 14 23 1 15 22 1 16 24 1 17 25 1 18 20 2 23 19 -1 21 25 1 22 23 1 22 24 1 24 25 1', '25 27 H 14.29 -13.39 C:10 20.44 -8.91 C:29 14.02 -14.26 C:17 14.29 -9.63 O 20.41 -6.09 O 12.31 -15.53 O 10.68 -13.77 O 16.71 -9.63 C:191 19.20 -6.79 C:124 17.97 -10.34 C:19 11.82 -11.07 C:21 16.75 -8.23 C:33 16.75 -12.48 C:37 11.82 -12.48 C:24 15.51 -13.19 C:32 13.04 -10.34 C:29 15.51 -8.91 C:130 19.20 -8.23 C:183 12.01 -14.17 C:150 17.97 -8.91 C:150 16.75 -11.07 C:47 14.29 -12.48 C:44 13.04 -13.19 C:43 14.29 -11.07 C:75 15.51 -10.34 22 1 -2 2 18 1 23 3 -2 24 4 -1 5 9 2 6 19 2 7 19 1 25 8 -2 9 18 1 10 20 1 10 21 2 11 14 1 11 16 1 12 17 1 12 20 1 13 15 1 13 21 1 14 23 1 15 22 1 16 24 1 17 25 1 18 20 2 23 19 -1 21 25 1 22 23 1 22 24 1 24 25 1', 'C20H28O4', 332.22, 'C', 'np98_907_12', 2147, '', '', '1', 1, NULL, NULL),
(147, '4-epi-Sandaracopimaric acid', '', 'Terpenoids', 'Diterpenoids', 'Isopimaranes', '[H][C@@:5]23[CH2:6][CH2:7][C:8]1=[CH:14][C@@:13]([CH3:17])([CH:15]=[CH2:16])[CH2:12][CH2:11][CH:9]1[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[C:19](=O)O', '[H][C@@]23CCC1=C[C@@](C)(C=C)CCC1[C@@]2(C)CCC[C@]3(C)C(=O)O', '[H][C@@:56]23[CH2:24][CH2:37][C:137]1=[CH:129][C@@:37]([CH3:26])([CH:149]=[CH2:110])[CH2:35][CH2:19][CH:50]1[C@@:39]2([CH3:14])[CH2:39][CH2:20][CH2:38][C@:44]3([CH3:29])[C:183](=O)O', '23 25 H 13.75 -13.59 C:16 19.82 -8.44 C:17 18.28 -7.92 C:18 13.48 -14.40 C:20 13.75 -9.80 O 11.84 -15.67 O 10.16 -13.91 C:15 18.82 -9.45 C:14 17.45 -10.51 C:2 11.31 -11.23 C:7 16.23 -12.65 C:11 14.99 -9.08 C:3 11.31 -12.65 C:1 12.50 -10.51 C:6 14.99 -13.37 C:12 16.23 -8.38 C:19 11.50 -14.31 C:8 16.23 -11.23 C:9 14.99 -10.51 C:13 17.45 -9.08 C:5 13.75 -12.65 C:4 12.50 -13.37 C:10 13.75 -11.23 21 1 -2 2 8 2 20 3 -1 22 4 -2 23 5 -1 6 17 2 7 17 1 20 8 -2 9 18 2 9 20 1 10 13 1 10 14 1 11 15 1 11 18 1 12 16 1 12 19 1 13 22 1 14 23 1 15 21 1 16 20 1 22 17 -1 18 19 1 19 23 1 21 22 1 21 23 1', '23 25 H 13.75 -13.59 C 19.82 -8.44 C 18.28 -7.92 C 13.48 -14.40 C 13.75 -9.80 O 11.84 -15.67 O 10.16 -13.91 C 18.82 -9.45 C 17.45 -10.51 C 11.31 -11.23 C 16.23 -12.65 C 14.99 -9.08 C 11.31 -12.65 C 12.50 -10.51 C 14.99 -13.37 C 16.23 -8.38 C 11.50 -14.31 C 16.23 -11.23 C 14.99 -10.51 C 17.45 -9.08 C 13.75 -12.65 C 12.50 -13.37 C 13.75 -11.23 21 1 -2 2 8 2 20 3 -1 22 4 -2 23 5 -1 6 17 2 7 17 1 20 8 -2 9 18 2 9 20 1 10 13 1 10 14 1 11 15 1 11 18 1 12 16 1 12 19 1 13 22 1 14 23 1 15 21 1 16 20 1 22 17 -1 18 19 1 19 23 1 21 22 1 21 23 1', '23 25 H 13.75 -13.59 C:110 19.82 -8.44 C:26 18.28 -7.92 C:29 13.48 -14.40 C:14 13.75 -9.80 O 11.84 -15.67 O 10.16 -13.91 C:149 18.82 -9.45 C:129 17.45 -10.51 C:20 11.31 -11.23 C:37 16.23 -12.65 C:19 14.99 -9.08 C:38 11.31 -12.65 C:39 12.50 -10.51 C:24 14.99 -13.37 C:35 16.23 -8.38 C:183 11.50 -14.31 C:137 16.23 -11.23 C:50 14.99 -10.51 C:37 17.45 -9.08 C:56 13.75 -12.65 C:44 12.50 -13.37 C:39 13.75 -11.23 21 1 -2 2 8 2 20 3 -1 22 4 -2 23 5 -1 6 17 2 7 17 1 20 8 -2 9 18 2 9 20 1 10 13 1 10 14 1 11 15 1 11 18 1 12 16 1 12 19 1 13 22 1 14 23 1 15 21 1 16 20 1 22 17 -1 18 19 1 19 23 1 21 22 1 21 23 1', 'C20H30O2', 302.221, 'C', 'np98_907_14', 2147, '', '', '1', 1, NULL, NULL),
(148, 'Angustanoic acid I', '', 'Terpenoids', 'Diterpenoids', 'Abeo-Abietanes', '[H][C@@:7]23[CH2:6][C@@:5]1([H])[C@@:4]([CH3:18])([C:19](=O)O)[CH2:3][CH2:2][CH2:1][C@:10]1([CH3:20])[C@@:9]2(OO)[CH2:11][CH2:12][C:13]([C:15](=[CH2:16])[CH3:17])=[CH:14][C:8]3=O', '[H][C@@]23C[C@@]1([H])[C@@](C)(C(=O)O)CCC[C@]1(C)[C@@]2(OO)CCC(C(=C)C)=CC3=O', '[H][C@@:58]23[CH2:21][C@@:51]1([H])[C@@:44]([CH3:28])([C:183](=O)O)[CH2:37][CH2:20][CH2:30][C@:50]1([CH3:16])[C@@:84]2(OO)[CH2:33][CH2:28][C:155]([C:145](=[CH2:117])[CH3:21])=[CH:130][C:201]3=O', '27 29 H 16.76 -12.45 H 14.07 -13.17 C:16 19.33 -6.92 C:17 20.76 -8.90 C:18 13.78 -14.05 C:20 13.62 -9.37 O 12.08 -15.35 O 18.21 -12.91 O 15.80 -7.81 O 10.42 -13.54 C:14 18.59 -10.55 C:2 11.60 -10.84 C:12 17.09 -8.47 C:3 11.60 -12.26 C:1 12.83 -10.09 C:11 15.79 -9.03 C:6 15.42 -12.69 O 14.89 -8.89 C:15 19.47 -8.33 C:19 11.78 -13.95 C:8 17.66 -11.61 C:13 18.33 -9.15 C:7 16.24 -11.54 C:5 14.07 -12.26 C:4 12.83 -12.97 C:10 14.07 -10.84 C:9 15.42 -10.40 23 1 -1 24 2 -2 3 19 2 4 19 1 25 5 -2 26 6 -1 7 20 2 8 21 2 9 18 1 10 20 1 11 21 1 11 22 2 12 14 1 12 15 1 13 16 1 13 22 1 14 25 1 15 26 1 16 27 1 17 23 1 17 24 1 27 18 -2 19 22 1 25 20 -1 21 23 1 23 27 1 24 25 1 24 26 1 26 27 1', '27 29 H 16.76 -12.45 H 14.07 -13.17 C 19.33 -6.92 C 20.76 -8.90 C 13.78 -14.05 C 13.62 -9.37 O 12.08 -15.35 O 18.21 -12.91 O 15.80 -7.81 O 10.42 -13.54 C 18.59 -10.55 C 11.60 -10.84 C 17.09 -8.47 C 11.60 -12.26 C 12.83 -10.09 C 15.79 -9.03 C 15.42 -12.69 O 14.89 -8.89 C 19.47 -8.33 C 11.78 -13.95 C 17.66 -11.61 C 18.33 -9.15 C 16.24 -11.54 C 14.07 -12.26 C 12.83 -12.97 C 14.07 -10.84 C 15.42 -10.40 23 1 -1 24 2 -2 3 19 2 4 19 1 25 5 -2 26 6 -1 7 20 2 8 21 2 9 18 1 10 20 1 11 21 1 11 22 2 12 14 1 12 15 1 13 16 1 13 22 1 14 25 1 15 26 1 16 27 1 17 23 1 17 24 1 27 18 -2 19 22 1 25 20 -1 21 23 1 23 27 1 24 25 1 24 26 1 26 27 1', '27 29 H 16.76 -12.45 H 14.07 -13.17 C:117 19.33 -6.92 C:21 20.76 -8.90 C:28 13.78 -14.05 C:16 13.62 -9.37 O 12.08 -15.35 O 18.21 -12.91 O 15.80 -7.81 O 10.42 -13.54 C:130 18.59 -10.55 C:20 11.60 -10.84 C:28 17.09 -8.47 C:37 11.60 -12.26 C:30 12.83 -10.09 C:33 15.79 -9.03 C:21 15.42 -12.69 O 14.89 -8.89 C:145 19.47 -8.33 C:183 11.78 -13.95 C:201 17.66 -11.61 C:155 18.33 -9.15 C:58 16.24 -11.54 C:51 14.07 -12.26 C:44 12.83 -12.97 C:50 14.07 -10.84 C:84 15.42 -10.40 23 1 -1 24 2 -2 3 19 2 4 19 1 25 5 -2 26 6 -1 7 20 2 8 21 2 9 18 1 10 20 1 11 21 1 11 22 2 12 14 1 12 15 1 13 16 1 13 22 1 14 25 1 15 26 1 16 27 1 17 23 1 17 24 1 27 18 -2 19 22 1 25 20 -1 21 23 1 23 27 1 24 25 1 24 26 1 26 27 1', 'C20H28O5', 348.227, '', 'np98_907_13', 2147, '', '', '1', 1, NULL, NULL),
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(162, 'Deoxysalviphlomone', '7b-hydroxy-8,13-abietadiene,11,12-dione', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][C@H:7](O)[c:8]1[cH:14][c:13]([CH:15]([CH3:17])[CH3:16])[c:12](=O)[c:11](=O)[c:9]1[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[CH3:18]', '[H][C@@]23C[C@H](O)c1cc(C(C)C)c(=O)c(=O)c1[C@@]2(C)CCC[C@@]3(C)C', '[H][C@@:49]23[CH2:29][C@H:71](O)[c:145]1[cH:135][c:148]([CH:27]([CH3:21])[CH3:21])[c:182](=O)[c:181](=O)[c:147]1[C@@:39]2([CH3:20])[CH2:36][CH2:19][CH2:41][C@@:33]3([CH3:33])[CH3:22]', '24 26 H 13.71 -14.05 C:16 18.66 -7.40 C:17 19.91 -9.54 C:18 13.44 -14.92 C:19 11.42 -14.83 C:20 13.71 -10.26 O 16.19 -7.45 O 13.74 -8.82 O 17.41 -13.82 C:14 17.42 -10.98 C:2 11.23 -11.71 C:3 11.23 -13.13 C:1 12.46 -10.98 C:6 14.94 -13.85 C:8 16.19 -11.71 C:13 17.42 -9.54 C:9 14.94 -10.98 C:12 16.19 -8.85 C:11 14.94 -9.54 C:15 18.66 -8.85 C:7 16.19 -13.13 C:4 12.46 -13.85 C:10 13.71 -11.71 C:5 13.71 -13.13 24 1 -2 2 20 1 3 20 1 22 4 -2 22 5 -1 23 6 -1 7 18 2 8 19 2 21 9 -1 10 15 1 10 16 2 11 12 1 11 13 1 12 22 1 13 23 1 14 21 1 14 24 1 15 17 2 15 21 1 16 18 1 16 20 1 17 19 1 17 23 1 18 19 1 22 24 1 23 24 1', '24 26 H 13.71 -14.05 C 18.66 -7.40 C 19.91 -9.54 C 13.44 -14.92 C 11.42 -14.83 C 13.71 -10.26 O 16.19 -7.45 O 13.74 -8.82 O 17.41 -13.82 C 17.42 -10.98 C 11.23 -11.71 C 11.23 -13.13 C 12.46 -10.98 C 14.94 -13.85 C 16.19 -11.71 C 17.42 -9.54 C 14.94 -10.98 C 16.19 -8.85 C 14.94 -9.54 C 18.66 -8.85 C 16.19 -13.13 C 12.46 -13.85 C 13.71 -11.71 C 13.71 -13.13 24 1 -2 2 20 1 3 20 1 22 4 -2 22 5 -1 23 6 -1 7 18 2 8 19 2 21 9 -1 10 15 1 10 16 2 11 12 1 11 13 1 12 22 1 13 23 1 14 21 1 14 24 1 15 17 2 15 21 1 16 18 1 16 20 1 17 19 1 17 23 1 18 19 1 22 24 1 23 24 1', '24 26 H 13.71 -14.05 C:21 18.66 -7.40 C:21 19.91 -9.54 C:22 13.44 -14.92 C:33 11.42 -14.83 C:20 13.71 -10.26 O 16.19 -7.45 O 13.74 -8.82 O 17.41 -13.82 C:135 17.42 -10.98 C:19 11.23 -11.71 C:41 11.23 -13.13 C:36 12.46 -10.98 C:29 14.94 -13.85 C:145 16.19 -11.71 C:148 17.42 -9.54 C:147 14.94 -10.98 C:182 16.19 -8.85 C:181 14.94 -9.54 C:27 18.66 -8.85 C:71 16.19 -13.13 C:33 12.46 -13.85 C:39 13.71 -11.71 C:49 13.71 -13.13 24 1 -2 2 20 1 3 20 1 22 4 -2 22 5 -1 23 6 -1 7 18 2 8 19 2 21 9 -1 10 15 1 10 16 2 11 12 1 11 13 1 12 22 1 13 23 1 14 21 1 14 24 1 15 17 2 15 21 1 16 18 1 16 20 1 17 19 1 17 23 1 18 19 1 22 24 1 23 24 1', 'C20H28O3', 316.22, 'C', 'ph51_809_1', 1613, '', '', '1', 1, NULL, NULL),
(163, '12-Deoxy-6-hydroxy-6,7-dehydroroyleanone', '6-hydroxy-6,8,12-abietatriene-11,14-dione', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[C:6](O)=[CH:7][c:8]1[c:9]([c:11](=O)[cH:12][c:13]([CH:15]([CH3:16])[CH3:17])[c:14]1=O)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH3:19]', '[H][C@@]23C(O)=Cc1c(c(=O)cc(C(C)C)c1=O)[C@@]2(C)CCC[C@]3(C)C', '[H][C@@:63]23[C:145](O)=[CH:134][c:150]1[c:126]([c:201](=O)[cH:136][c:145]([CH:27]([CH3:21])[CH3:22])[c:182]1=O)[C@@:33]2([CH3:22])[CH2:37][CH2:19][CH2:43][C@:43]3([CH3:22])[CH3:33]', '24 26 H 13.73 -14.01 C:17 19.89 -9.53 C:16 18.65 -7.41 C:19 11.45 -14.79 C:18 13.46 -14.88 C:20 13.73 -10.25 O 13.76 -8.82 O 18.63 -11.66 O 14.93 -15.21 C:7 16.19 -13.10 C:12 16.19 -8.85 C:2 11.27 -11.69 C:3 11.27 -13.10 C:1 12.49 -10.96 C:6 14.95 -13.81 C:8 16.19 -11.69 C:13 17.41 -9.53 C:9 14.95 -10.96 C:11 14.95 -9.53 C:14 17.41 -10.96 C:15 18.65 -8.85 C:4 12.49 -13.81 C:10 13.73 -11.69 C:5 13.73 -13.10 24 1 -2 2 21 1 3 21 1 22 4 -1 22 5 -2 23 6 -1 7 19 2 8 20 2 9 15 1 10 15 2 10 16 1 11 17 2 11 19 1 12 13 1 12 14 1 13 22 1 14 23 1 15 24 1 16 18 2 16 20 1 17 20 1 17 21 1 18 19 1 18 23 1 22 24 1 23 24 1', '24 26 H 13.73 -14.01 C 19.89 -9.53 C 18.65 -7.41 C 11.45 -14.79 C 13.46 -14.88 C 13.73 -10.25 O 13.76 -8.82 O 18.63 -11.66 O 14.93 -15.21 C 16.19 -13.10 C 16.19 -8.85 C 11.27 -11.69 C 11.27 -13.10 C 12.49 -10.96 C 14.95 -13.81 C 16.19 -11.69 C 17.41 -9.53 C 14.95 -10.96 C 14.95 -9.53 C 17.41 -10.96 C 18.65 -8.85 C 12.49 -13.81 C 13.73 -11.69 C 13.73 -13.10 24 1 -2 2 21 1 3 21 1 22 4 -1 22 5 -2 23 6 -1 7 19 2 8 20 2 9 15 1 10 15 2 10 16 1 11 17 2 11 19 1 12 13 1 12 14 1 13 22 1 14 23 1 15 24 1 16 18 2 16 20 1 17 20 1 17 21 1 18 19 1 18 23 1 22 24 1 23 24 1', '24 26 H 13.73 -14.01 C:22 19.89 -9.53 C:21 18.65 -7.41 C:33 11.45 -14.79 C:22 13.46 -14.88 C:22 13.73 -10.25 O 13.76 -8.82 O 18.63 -11.66 O 14.93 -15.21 C:134 16.19 -13.10 C:136 16.19 -8.85 C:19 11.27 -11.69 C:43 11.27 -13.10 C:37 12.49 -10.96 C:145 14.95 -13.81 C:150 16.19 -11.69 C:145 17.41 -9.53 C:126 14.95 -10.96 C:201 14.95 -9.53 C:182 17.41 -10.96 C:27 18.65 -8.85 C:43 12.49 -13.81 C:33 13.73 -11.69 C:63 13.73 -13.10 24 1 -2 2 21 1 3 21 1 22 4 -1 22 5 -2 23 6 -1 7 19 2 8 20 2 9 15 1 10 15 2 10 16 1 11 17 2 11 19 1 12 13 1 12 14 1 13 22 1 14 23 1 15 24 1 16 18 2 16 20 1 17 20 1 17 21 1 18 19 1 18 23 1 22 24 1 23 24 1', 'C20H26O3', 314.22, 'C', 'ph51_809_3', 1613, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(181, 'Cryptotanshinone', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:17][C@H:15]1[CH2:16]O[c:14]3[c:13]1[c:12](=O)[c:11](=O)[c:9]4[c:10]2[CH2:1][CH2:2][CH2:3][C@:4]([CH3:18])([CH3:19])[c:5]2[cH:6][cH:7][c:8]34', 'C[C@H]1COc3c1c(=O)c(=O)c4c2CCC[C@](C)(C)c2ccc34', '[CH3:19][C@H:35]1[CH2:81]O[c:171]3[c:118]1[c:176](=O)[c:184](=O)[c:128]4[c:144]2[CH2:30][CH2:19][CH2:38][C@:35]([CH3:32])([CH3:32])[c:152]2[cH:133][cH:123][c:126]34', '22 25 C:17 19.28 -7.79 C:19 11.63 -14.71 C:18 13.62 -14.79 O 16.32 -7.44 O 13.91 -8.79 C:6 15.09 -13.74 C:7 16.32 -13.03 C:2 11.44 -11.64 C:1 12.65 -10.92 C:3 11.44 -13.03 C:16 19.66 -10.21 O 18.84 -11.32 C:10 13.88 -11.64 C:5 13.88 -13.03 C:14 17.53 -10.92 C:13 17.53 -9.50 C:12 16.32 -8.82 C:11 15.09 -9.50 C:8 16.32 -11.64 C:9 15.09 -10.92 C:15 18.84 -9.10 C:4 12.65 -13.74 21 1 -1 22 2 -1 22 3 -2 4 17 2 5 18 2 6 7 2 6 14 1 7 19 1 8 9 1 8 10 1 9 13 1 10 22 1 11 12 1 11 21 1 12 15 1 13 14 2 13 20 1 14 22 1 15 16 2 15 19 1 16 17 1 16 21 1 17 18 1 18 20 1 19 20 2', '22 25 C 19.28 -7.79 C 11.63 -14.71 C 13.62 -14.79 O 16.32 -7.44 O 13.91 -8.79 C 15.09 -13.74 C 16.32 -13.03 C 11.44 -11.64 C 12.65 -10.92 C 11.44 -13.03 C 19.66 -10.21 O 18.84 -11.32 C 13.88 -11.64 C 13.88 -13.03 C 17.53 -10.92 C 17.53 -9.50 C 16.32 -8.82 C 15.09 -9.50 C 16.32 -11.64 C 15.09 -10.92 C 18.84 -9.10 C 12.65 -13.74 21 1 -1 22 2 -1 22 3 -2 4 17 2 5 18 2 6 7 2 6 14 1 7 19 1 8 9 1 8 10 1 9 13 1 10 22 1 11 12 1 11 21 1 12 15 1 13 14 2 13 20 1 14 22 1 15 16 2 15 19 1 16 17 1 16 21 1 17 18 1 18 20 1 19 20 2', '22 25 C:19 19.28 -7.79 C:32 11.63 -14.71 C:32 13.62 -14.79 O 16.32 -7.44 O 13.91 -8.79 C:133 15.09 -13.74 C:123 16.32 -13.03 C:19 11.44 -11.64 C:30 12.65 -10.92 C:38 11.44 -13.03 C:81 19.66 -10.21 O 18.84 -11.32 C:144 13.88 -11.64 C:152 13.88 -13.03 C:171 17.53 -10.92 C:118 17.53 -9.50 C:176 16.32 -8.82 C:184 15.09 -9.50 C:126 16.32 -11.64 C:128 15.09 -10.92 C:35 18.84 -9.10 C:35 12.65 -13.74 21 1 -1 22 2 -1 22 3 -2 4 17 2 5 18 2 6 7 2 6 14 1 7 19 1 8 9 1 8 10 1 9 13 1 10 22 1 11 12 1 11 21 1 12 15 1 13 14 2 13 20 1 14 22 1 15 16 2 15 19 1 16 17 1 16 21 1 17 18 1 18 20 1 19 20 2', 'C19H20O3', 296.202, 'C', 'np01_1398_1', 1964, '', '', '1', 1, NULL, NULL),
(182, '1b-Hydroxycryptotanshinone', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:17][C@H:15]1[CH2:16]O[c:14]2[c:13]1[c:12](=O)[c:11](=O)[c:9]3[c:10]4[c:5]([cH:6][cH:7][c:8]23)[C@:4]([CH3:19])([CH3:18])[CH2:3][CH2:2][C@H:1]4O', 'C[C@H]1COc2c1c(=O)c(=O)c3c4c(ccc23)[C@](C)(C)CC[C@H]4O', '[CH3:19][C@H:35]1[CH2:82]O[c:171]2[c:118]1[c:175](=O)[c:186](=O)[c:130]3[c:143]4[c:152]([cH:134][cH:125][c:127]23)[C@:35]([CH3:32])([CH3:31])[CH2:32][CH2:27][C@H:63]4O', '23 26 C:17 19.28 -7.79 C:18 13.62 -14.79 C:19 11.63 -14.71 O 16.32 -7.44 O 13.91 -8.79 O 12.63 -9.52 C:6 15.09 -13.74 C:7 16.32 -13.03 C:2 11.44 -11.64 C:3 11.44 -13.03 C:16 19.66 -10.21 O 18.84 -11.32 C:5 13.88 -13.03 C:14 17.53 -10.92 C:13 17.53 -9.50 C:10 13.88 -11.64 C:12 16.32 -8.82 C:11 15.09 -9.50 C:8 16.32 -11.64 C:9 15.09 -10.92 C:15 18.84 -9.10 C:1 12.65 -10.92 C:4 12.65 -13.74 21 1 -1 23 2 -2 23 3 -1 4 17 2 5 18 2 22 6 -1 7 8 2 7 13 1 8 19 1 9 10 1 9 22 1 10 23 1 11 12 1 11 21 1 12 14 1 13 16 2 13 23 1 14 15 2 14 19 1 15 17 1 15 21 1 16 20 1 16 22 1 17 18 1 18 20 1 19 20 2', '23 26 C 19.28 -7.79 C 13.62 -14.79 C 11.63 -14.71 O 16.32 -7.44 O 13.91 -8.79 O 12.63 -9.52 C 15.09 -13.74 C 16.32 -13.03 C 11.44 -11.64 C 11.44 -13.03 C 19.66 -10.21 O 18.84 -11.32 C 13.88 -13.03 C 17.53 -10.92 C 17.53 -9.50 C 13.88 -11.64 C 16.32 -8.82 C 15.09 -9.50 C 16.32 -11.64 C 15.09 -10.92 C 18.84 -9.10 C 12.65 -10.92 C 12.65 -13.74 21 1 -1 23 2 -2 23 3 -1 4 17 2 5 18 2 22 6 -1 7 8 2 7 13 1 8 19 1 9 10 1 9 22 1 10 23 1 11 12 1 11 21 1 12 14 1 13 16 2 13 23 1 14 15 2 14 19 1 15 17 1 15 21 1 16 20 1 16 22 1 17 18 1 18 20 1 19 20 2', '23 26 C:19 19.28 -7.79 C:31 13.62 -14.79 C:32 11.63 -14.71 O 16.32 -7.44 O 13.91 -8.79 O 12.63 -9.52 C:134 15.09 -13.74 C:125 16.32 -13.03 C:27 11.44 -11.64 C:32 11.44 -13.03 C:82 19.66 -10.21 O 18.84 -11.32 C:152 13.88 -13.03 C:171 17.53 -10.92 C:118 17.53 -9.50 C:143 13.88 -11.64 C:175 16.32 -8.82 C:186 15.09 -9.50 C:127 16.32 -11.64 C:130 15.09 -10.92 C:35 18.84 -9.10 C:63 12.65 -10.92 C:35 12.65 -13.74 21 1 -1 23 2 -2 23 3 -1 4 17 2 5 18 2 22 6 -1 7 8 2 7 13 1 8 19 1 9 10 1 9 22 1 10 23 1 11 12 1 11 21 1 12 14 1 13 16 2 13 23 1 14 15 2 14 19 1 15 17 1 15 21 1 16 20 1 16 22 1 17 18 1 18 20 1 19 20 2', 'C19H20O4', 312.201, 'C', 'np01_1398_2', 1964, '', '', '1', 1, NULL, NULL),
(183, '1-Oxocryptotanshinone', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:17][C@H:15]1[CH2:16]O[c:14]3[c:13]1[c:12](=O)[c:11](=O)[c:9]4[c:10]2[C:1](=O)[CH2:2][CH2:3][C@:4]([CH3:18])([CH3:19])[c:5]2[cH:6][cH:7][c:8]34', 'C[C@H]1COc3c1c(=O)c(=O)c4c2C(=O)CC[C@](C)(C)c2ccc34', '[CH3:19][C@H:35]1[CH2:82]O[c:169]3[c:119]1[c:177](=O)[c:184](=O)[c:128]4[c:138]2[C:199](=O)[CH2:36][CH2:36][C@:35]([CH3:29])([CH3:29])[c:156]2[cH:130][cH:127][c:127]34', '23 26 C:17 19.28 -7.85 C:19 11.63 -14.77 C:18 13.62 -14.85 O 12.63 -9.58 O 16.32 -7.50 O 13.91 -8.85 C:6 15.09 -13.80 C:7 16.32 -13.09 C:2 11.44 -11.70 C:3 11.44 -13.09 C:16 19.66 -10.27 O 18.84 -11.38 C:1 12.65 -10.98 C:5 13.88 -13.09 C:14 17.53 -10.98 C:10 13.88 -11.70 C:13 17.53 -9.56 C:12 16.32 -8.88 C:11 15.09 -9.56 C:8 16.32 -11.70 C:9 15.09 -10.98 C:15 18.84 -9.16 C:4 12.65 -13.80 22 1 -1 23 2 -1 23 3 -2 4 13 2 5 18 2 6 19 2 7 8 2 7 14 1 8 20 1 9 10 1 9 13 1 10 23 1 11 12 1 11 22 1 12 15 1 13 16 1 14 16 2 14 23 1 15 17 2 15 20 1 16 21 1 17 18 1 17 22 1 18 19 1 19 21 1 20 21 2', '23 26 C 19.28 -7.85 C 11.63 -14.77 C 13.62 -14.85 O 12.63 -9.58 O 16.32 -7.50 O 13.91 -8.85 C 15.09 -13.80 C 16.32 -13.09 C 11.44 -11.70 C 11.44 -13.09 C 19.66 -10.27 O 18.84 -11.38 C 12.65 -10.98 C 13.88 -13.09 C 17.53 -10.98 C 13.88 -11.70 C 17.53 -9.56 C 16.32 -8.88 C 15.09 -9.56 C 16.32 -11.70 C 15.09 -10.98 C 18.84 -9.16 C 12.65 -13.80 22 1 -1 23 2 -1 23 3 -2 4 13 2 5 18 2 6 19 2 7 8 2 7 14 1 8 20 1 9 10 1 9 13 1 10 23 1 11 12 1 11 22 1 12 15 1 13 16 1 14 16 2 14 23 1 15 17 2 15 20 1 16 21 1 17 18 1 17 22 1 18 19 1 19 21 1 20 21 2', '23 26 C:19 19.28 -7.85 C:29 11.63 -14.77 C:29 13.62 -14.85 O 12.63 -9.58 O 16.32 -7.50 O 13.91 -8.85 C:130 15.09 -13.80 C:127 16.32 -13.09 C:36 11.44 -11.70 C:36 11.44 -13.09 C:82 19.66 -10.27 O 18.84 -11.38 C:199 12.65 -10.98 C:156 13.88 -13.09 C:169 17.53 -10.98 C:138 13.88 -11.70 C:119 17.53 -9.56 C:177 16.32 -8.88 C:184 15.09 -9.56 C:127 16.32 -11.70 C:128 15.09 -10.98 C:35 18.84 -9.16 C:35 12.65 -13.80 22 1 -1 23 2 -1 23 3 -2 4 13 2 5 18 2 6 19 2 7 8 2 7 14 1 8 20 1 9 10 1 9 13 1 10 23 1 11 12 1 11 22 1 12 15 1 13 16 1 14 16 2 14 23 1 15 17 2 15 20 1 16 21 1 17 18 1 17 22 1 18 19 1 19 21 1 20 21 2', 'C19H18O4', 310.201, 'C', 'np01_1398_3', 1964, '', '', '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
(184, '1-Oxomiltirone', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:16][CH:15]([CH3:17])[c:13]3[cH:14][c:8]2[cH:7][cH:6][c:5]1[c:10]([C:1](=O)[CH2:2][CH2:3][C@:4]1([CH3:18])[CH3:19])[c:9]2[c:11](=O)[c:12]3=O', 'CC(C)c3cc2ccc1c(C(=O)CC[C@]1(C)C)c2c(=O)c3=O', '[CH3:22][CH:27]([CH3:22])[c:146]3[cH:138][c:133]2[cH:132][cH:131][c:154]1[c:138]([C:199](=O)[CH2:36][CH2:37][C@:35]1([CH3:29])[CH3:29])[c:136]2[c:183](=O)[c:184]3=O', '22 24 C:17 19.80 -9.58 C:16 18.57 -7.48 C:19 11.47 -14.76 C:18 13.45 -14.85 O 12.47 -9.62 O 16.15 -7.53 O 13.75 -8.87 C:6 14.93 -13.80 C:7 16.15 -13.10 C:14 17.36 -10.99 C:2 11.29 -11.70 C:3 11.29 -13.10 C:1 12.49 -10.99 C:5 13.72 -13.10 C:13 17.36 -9.58 C:10 13.72 -11.70 C:12 16.15 -8.90 C:11 14.93 -9.58 C:8 16.15 -11.70 C:9 14.93 -10.99 C:15 18.57 -8.90 C:4 12.49 -13.80 1 21 1 2 21 1 22 3 -1 22 4 -2 5 13 2 6 17 2 7 18 2 8 9 2 8 14 1 9 19 1 10 15 2 10 19 1 11 12 1 11 13 1 12 22 1 13 16 1 14 16 2 14 22 1 15 17 1 15 21 1 16 20 1 17 18 1 18 20 1 19 20 2', '22 24 C 19.80 -9.58 C 18.57 -7.48 C 11.47 -14.76 C 13.45 -14.85 O 12.47 -9.62 O 16.15 -7.53 O 13.75 -8.87 C 14.93 -13.80 C 16.15 -13.10 C 17.36 -10.99 C 11.29 -11.70 C 11.29 -13.10 C 12.49 -10.99 C 13.72 -13.10 C 17.36 -9.58 C 13.72 -11.70 C 16.15 -8.90 C 14.93 -9.58 C 16.15 -11.70 C 14.93 -10.99 C 18.57 -8.90 C 12.49 -13.80 1 21 1 2 21 1 22 3 -1 22 4 -2 5 13 2 6 17 2 7 18 2 8 9 2 8 14 1 9 19 1 10 15 2 10 19 1 11 12 1 11 13 1 12 22 1 13 16 1 14 16 2 14 22 1 15 17 1 15 21 1 16 20 1 17 18 1 18 20 1 19 20 2', '22 24 C:22 19.80 -9.58 C:22 18.57 -7.48 C:29 11.47 -14.76 C:29 13.45 -14.85 O 12.47 -9.62 O 16.15 -7.53 O 13.75 -8.87 C:131 14.93 -13.80 C:132 16.15 -13.10 C:138 17.36 -10.99 C:36 11.29 -11.70 C:37 11.29 -13.10 C:199 12.49 -10.99 C:154 13.72 -13.10 C:146 17.36 -9.58 C:138 13.72 -11.70 C:184 16.15 -8.90 C:183 14.93 -9.58 C:133 16.15 -11.70 C:136 14.93 -10.99 C:27 18.57 -8.90 C:35 12.49 -13.80 1 21 1 2 21 1 22 3 -1 22 4 -2 5 13 2 6 17 2 7 18 2 8 9 2 8 14 1 9 19 1 10 15 2 10 19 1 11 12 1 11 13 1 12 22 1 13 16 1 14 16 2 14 22 1 15 17 1 15 21 1 16 20 1 17 18 1 18 20 1 19 20 2', 'C19H20O3', 296.202, 'C', 'np01_1398_4', 1964, '', '', '1', 1, NULL, NULL),
(185, '', '12-Hydroxy-11-methoxy-13-methylpodocarpa-1,5,8,11,-13-pentaene-3,7-dione', 'Terpenoids', 'Diterpenoids', 'Podocarpanes', '[CH3:11001]O[c:11]3[c:12](O)[c:13]([CH3:15])[cH:14][c:8]2[C:7](=O)[CH:6]=[C:5]1[C@:4]([CH3:19])([CH3:18])[C:3](=O)[CH:2]=[CH:1][C@@:10]1([CH3:20])[c:9]23', 'COc3c(O)c(C)cc2C(=O)C=C1[C@](C)(C)C(=O)C=C[C@@]1(C)c23', '[CH3:61]O[c:145]3[c:153](O)[c:126]([CH3:16])[cH:125][c:123]2[C:184](=O)[CH:124]=[C:168]1[C@:49]([CH3:28])([CH3:29])[C:201](=O)[CH:127]=[CH:152][C@@:43]1([CH3:34])[c:138]23', '23 25 C:11001 14.98 -7.46 C:15 19.80 -8.87 C:18 14.67 -14.84 C:19 12.68 -14.75 C:20 14.93 -10.30 O 18.57 -13.75 O 11.30 -13.75 O 17.39 -7.49 C:2 12.50 -11.68 C:1 13.71 -10.96 C:6 16.14 -13.78 C:14 18.58 -10.96 O 14.96 -8.84 C:7 17.37 -13.08 C:3 12.50 -13.08 C:5 14.93 -13.08 C:13 18.58 -9.55 C:12 17.37 -8.87 C:8 17.37 -11.68 C:11 16.14 -9.55 C:9 16.14 -10.96 C:4 13.71 -13.78 C:10 14.93 -11.68 1 13 1 2 17 1 22 3 -2 22 4 -1 23 5 -2 6 14 2 7 15 2 8 18 1 9 10 2 9 15 1 10 23 1 11 14 1 11 16 2 12 17 2 12 19 1 13 20 1 14 19 1 15 22 1 16 22 1 16 23 1 17 18 1 18 20 2 19 21 2 20 21 1 21 23 1', '23 25 C 14.98 -7.46 C 19.80 -8.87 C 14.67 -14.84 C 12.68 -14.75 C 14.93 -10.30 O 18.57 -13.75 O 11.30 -13.75 O 17.39 -7.49 C 12.50 -11.68 C 13.71 -10.96 C 16.14 -13.78 C 18.58 -10.96 O 14.96 -8.84 C 17.37 -13.08 C 12.50 -13.08 C 14.93 -13.08 C 18.58 -9.55 C 17.37 -8.87 C 17.37 -11.68 C 16.14 -9.55 C 16.14 -10.96 C 13.71 -13.78 C 14.93 -11.68 1 13 1 2 17 1 22 3 -2 22 4 -1 23 5 -2 6 14 2 7 15 2 8 18 1 9 10 2 9 15 1 10 23 1 11 14 1 11 16 2 12 17 2 12 19 1 13 20 1 14 19 1 15 22 1 16 22 1 16 23 1 17 18 1 18 20 2 19 21 2 20 21 1 21 23 1', '23 25 C:61 14.98 -7.46 C:16 19.80 -8.87 C:29 14.67 -14.84 C:28 12.68 -14.75 C:34 14.93 -10.30 O 18.57 -13.75 O 11.30 -13.75 O 17.39 -7.49 C:127 12.50 -11.68 C:152 13.71 -10.96 C:124 16.14 -13.78 C:125 18.58 -10.96 O 14.96 -8.84 C:184 17.37 -13.08 C:201 12.50 -13.08 C:168 14.93 -13.08 C:126 18.58 -9.55 C:153 17.37 -8.87 C:123 17.37 -11.68 C:145 16.14 -9.55 C:138 16.14 -10.96 C:49 13.71 -13.78 C:43 14.93 -11.68 1 13 1 2 17 1 22 3 -2 22 4 -1 23 5 -2 6 14 2 7 15 2 8 18 1 9 10 2 9 15 1 10 23 1 11 14 1 11 16 2 12 17 2 12 19 1 13 20 1 14 19 1 15 22 1 16 22 1 16 23 1 17 18 1 18 20 2 19 21 2 20 21 1 21 23 1', 'C19H20O4', 312.201, 'C', 'np01_707_1', 1318, '', '', '1', 1, NULL, NULL),
(186, '', '12-Hydroxy-11-methoxy-13-methylpodocarpa-5,8,11,-13-tetraene-3,7-dione', 'Terpenoids', 'Diterpenoids', 'Podocarpanes', '[CH3:11001]O[c:11]3[c:12](O)[c:13]([CH3:15])[cH:14][c:8]2[C:7](=O)[CH:6]=[C:5]1[C@:4]([CH3:19])([CH3:18])[C:3](=O)[CH2:2][CH2:1][C@@:10]1([CH3:20])[c:9]23', 'COc3c(O)c(C)cc2C(=O)C=C1[C@](C)(C)C(=O)CC[C@@]1(C)c23', '[CH3:61]O[c:145]3[c:153](O)[c:126]([CH3:16])[cH:125][c:123]2[C:184](=O)[CH:123]=[C:173]1[C@:50]([CH3:27])([CH3:30])[C:213](=O)[CH2:33][CH2:29][C@@:41]1([CH3:22])[c:140]23', '23 25 C:11001 14.98 -7.46 C:15 19.80 -8.87 C:18 14.67 -14.84 C:19 12.68 -14.75 C:20 14.93 -10.30 O 18.57 -13.75 O 11.30 -13.75 O 17.39 -7.49 C:6 16.14 -13.78 C:14 18.58 -10.96 C:2 12.50 -11.68 C:1 13.71 -10.96 O 14.96 -8.84 C:7 17.37 -13.08 C:3 12.50 -13.08 C:5 14.93 -13.08 C:13 18.58 -9.55 C:12 17.37 -8.87 C:8 17.37 -11.68 C:11 16.14 -9.55 C:9 16.14 -10.96 C:4 13.71 -13.78 C:10 14.93 -11.68 1 13 1 2 17 1 22 3 -2 22 4 -1 23 5 -2 6 14 2 7 15 2 8 18 1 9 14 1 9 16 2 10 17 2 10 19 1 11 12 1 11 15 1 12 23 1 13 20 1 14 19 1 15 22 1 16 22 1 16 23 1 17 18 1 18 20 2 19 21 2 20 21 1 21 23 1', '23 25 C 14.98 -7.46 C 19.80 -8.87 C 14.67 -14.84 C 12.68 -14.75 C 14.93 -10.30 O 18.57 -13.75 O 11.30 -13.75 O 17.39 -7.49 C 16.14 -13.78 C 18.58 -10.96 C 12.50 -11.68 C 13.71 -10.96 O 14.96 -8.84 C 17.37 -13.08 C 12.50 -13.08 C 14.93 -13.08 C 18.58 -9.55 C 17.37 -8.87 C 17.37 -11.68 C 16.14 -9.55 C 16.14 -10.96 C 13.71 -13.78 C 14.93 -11.68 1 13 1 2 17 1 22 3 -2 22 4 -1 23 5 -2 6 14 2 7 15 2 8 18 1 9 14 1 9 16 2 10 17 2 10 19 1 11 12 1 11 15 1 12 23 1 13 20 1 14 19 1 15 22 1 16 22 1 16 23 1 17 18 1 18 20 2 19 21 2 20 21 1 21 23 1', '23 25 C:61 14.98 -7.46 C:16 19.80 -8.87 C:30 14.67 -14.84 C:27 12.68 -14.75 C:22 14.93 -10.30 O 18.57 -13.75 O 11.30 -13.75 O 17.39 -7.49 C:123 16.14 -13.78 C:125 18.58 -10.96 C:33 12.50 -11.68 C:29 13.71 -10.96 O 14.96 -8.84 C:184 17.37 -13.08 C:213 12.50 -13.08 C:173 14.93 -13.08 C:126 18.58 -9.55 C:153 17.37 -8.87 C:123 17.37 -11.68 C:145 16.14 -9.55 C:140 16.14 -10.96 C:50 13.71 -13.78 C:41 14.93 -11.68 1 13 1 2 17 1 22 3 -2 22 4 -1 23 5 -2 6 14 2 7 15 2 8 18 1 9 14 1 9 16 2 10 17 2 10 19 1 11 12 1 11 15 1 12 23 1 13 20 1 14 19 1 15 22 1 16 22 1 16 23 1 17 18 1 18 20 2 19 21 2 20 21 1 21 23 1', 'C19H22O4', 314.201, 'C', 'np01_707_2', 1318, '', '', '1', 1, NULL, NULL),
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(202, '7b-Hydroxy-teideadiol', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][C@H:7](O)[c:8]1[cH:14][c:13]([CH:15]([CH3:16])[CH3:17])[cH:12][cH:11][c:9]1[C@@:10]2([CH3:20])[C@@H:1](O)[CH2:2][CH2:3][C@@:4]3([CH3:19])[CH2:18]O', '[H][C@@]23C[C@H](O)c1cc(C(C)C)ccc1[C@@]2(C)[C@@H](O)CC[C@@]3(C)CO', '[H][C@@:36]23[CH2:30][C@H:71](O)[c:140]1[cH:126][c:142]([CH:34]([CH3:24])[CH3:24])[cH:124][cH:126][c:147]1[C@@:44]2([CH3:24])[C@@H:72](O)[CH2:26][CH2:28][C@@:37]3([CH3:17])[CH2:72]O', '24 26 H 13.74 -13.35 C:17 19.90 -8.87 C:16 18.66 -6.74 C:19 11.47 -14.12 C:20 13.74 -9.59 O 13.06 -15.54 O 17.42 -13.13 O 12.48 -8.90 C:12 16.20 -8.19 C:11 14.96 -8.87 C:14 17.42 -10.30 C:18 13.47 -14.21 C:2 11.28 -11.03 C:3 11.28 -12.44 C:6 14.96 -13.15 C:13 17.42 -8.87 C:8 16.20 -11.03 C:9 14.96 -10.30 C:15 18.66 -8.19 C:7 16.20 -12.44 C:1 12.50 -10.30 C:4 12.50 -13.15 C:5 13.74 -12.44 C:10 13.74 -11.03 23 1 -2 2 19 1 3 19 1 22 4 -1 24 5 -1 6 12 1 20 7 -1 21 8 -2 9 10 1 9 16 2 10 18 2 11 16 1 11 17 2 22 12 -2 13 14 1 13 21 1 14 22 1 15 20 1 15 23 1 16 19 1 17 18 1 17 20 1 18 24 1 21 24 1 22 23 1 23 24 1', '24 26 H 13.74 -13.35 C 19.90 -8.87 C 18.66 -6.74 C 11.47 -14.12 C 13.74 -9.59 O 13.06 -15.54 O 17.42 -13.13 O 12.48 -8.90 C 16.20 -8.19 C 14.96 -8.87 C 17.42 -10.30 C 13.47 -14.21 C 11.28 -11.03 C 11.28 -12.44 C 14.96 -13.15 C 17.42 -8.87 C 16.20 -11.03 C 14.96 -10.30 C 18.66 -8.19 C 16.20 -12.44 C 12.50 -10.30 C 12.50 -13.15 C 13.74 -12.44 C 13.74 -11.03 23 1 -2 2 19 1 3 19 1 22 4 -1 24 5 -1 6 12 1 20 7 -1 21 8 -2 9 10 1 9 16 2 10 18 2 11 16 1 11 17 2 22 12 -2 13 14 1 13 21 1 14 22 1 15 20 1 15 23 1 16 19 1 17 18 1 17 20 1 18 24 1 21 24 1 22 23 1 23 24 1', '24 26 H 13.74 -13.35 C:24 19.90 -8.87 C:24 18.66 -6.74 C:17 11.47 -14.12 C:24 13.74 -9.59 O 13.06 -15.54 O 17.42 -13.13 O 12.48 -8.90 C:124 16.20 -8.19 C:126 14.96 -8.87 C:126 17.42 -10.30 C:72 13.47 -14.21 C:26 11.28 -11.03 C:28 11.28 -12.44 C:30 14.96 -13.15 C:142 17.42 -8.87 C:140 16.20 -11.03 C:147 14.96 -10.30 C:34 18.66 -8.19 C:71 16.20 -12.44 C:72 12.50 -10.30 C:37 12.50 -13.15 C:36 13.74 -12.44 C:44 13.74 -11.03 23 1 -2 2 19 1 3 19 1 22 4 -1 24 5 -1 6 12 1 20 7 -1 21 8 -2 9 10 1 9 16 2 10 18 2 11 16 1 11 17 2 22 12 -2 13 14 1 13 21 1 14 22 1 15 20 1 15 23 1 16 19 1 17 18 1 17 20 1 18 24 1 21 24 1 22 23 1 23 24 1', 'C20H30O3', 318.22, 'C', 'ph63_663_19', 650, '', '', '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
(203, '12-Methoxy-trans-carnosic acid', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][CH2:7][c:8]1[cH:14][c:13]([CH:15]([CH3:16])[CH3:17])[c:12](O[CH3:12001])[c:11](O)[c:9]1[C@@:10]2([C:20](=O)O)[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH3:19]', '[H][C@@]23CCc1cc(C(C)C)c(OC)c(O)c1[C@@]2(C(=O)O)CCC[C@]3(C)C', '[H][C@@:56]23[CH2:21][CH2:34][c:136]1[cH:119][c:141]([CH:28]([CH3:24])[CH3:25])[c:145](O[CH3:62])[c:152](O)[c:130]1[C@@:36]2([C:181](=O)O)[CH2:37][CH2:22][CH2:44][C@:36]3([CH3:34])[CH3:22]', '26 28 H 13.73 -14.29 C:12001 17.37 -7.09 C:17 19.84 -9.84 C:16 18.62 -7.75 C:19 11.48 -15.06 C:18 13.47 -15.16 O 13.58 -9.33 O 11.68 -9.92 O 13.99 -8.60 C:14 17.39 -11.27 C:2 11.29 -11.98 C:7 16.17 -13.40 C:3 11.29 -13.40 C:1 12.49 -11.27 C:6 14.95 -14.08 O 16.17 -7.79 C:20 13.02 -10.36 C:8 16.17 -11.98 C:11 14.95 -9.84 C:13 17.39 -9.84 C:12 16.17 -9.18 C:9 14.95 -11.27 C:15 18.62 -9.18 C:4 12.49 -14.08 C:5 13.73 -13.40 C:10 13.73 -11.98 25 1 -2 2 16 1 3 23 1 4 23 1 24 5 -1 24 6 -2 7 17 2 8 17 1 9 19 1 10 18 1 10 20 2 11 13 1 11 14 1 12 15 1 12 18 1 13 24 1 14 26 1 15 25 1 16 21 1 26 17 -1 18 22 2 19 21 2 19 22 1 20 21 1 20 23 1 22 26 1 24 25 1 25 26 1', '26 28 H 13.73 -14.29 C 17.37 -7.09 C 19.84 -9.84 C 18.62 -7.75 C 11.48 -15.06 C 13.47 -15.16 O 13.58 -9.33 O 11.68 -9.92 O 13.99 -8.60 C 17.39 -11.27 C 11.29 -11.98 C 16.17 -13.40 C 11.29 -13.40 C 12.49 -11.27 C 14.95 -14.08 O 16.17 -7.79 C 13.02 -10.36 C 16.17 -11.98 C 14.95 -9.84 C 17.39 -9.84 C 16.17 -9.18 C 14.95 -11.27 C 18.62 -9.18 C 12.49 -14.08 C 13.73 -13.40 C 13.73 -11.98 25 1 -2 2 16 1 3 23 1 4 23 1 24 5 -1 24 6 -2 7 17 2 8 17 1 9 19 1 10 18 1 10 20 2 11 13 1 11 14 1 12 15 1 12 18 1 13 24 1 14 26 1 15 25 1 16 21 1 26 17 -1 18 22 2 19 21 2 19 22 1 20 21 1 20 23 1 22 26 1 24 25 1 25 26 1', '26 28 H 13.73 -14.29 C:62 17.37 -7.09 C:25 19.84 -9.84 C:24 18.62 -7.75 C:22 11.48 -15.06 C:34 13.47 -15.16 O 13.58 -9.33 O 11.68 -9.92 O 13.99 -8.60 C:119 17.39 -11.27 C:22 11.29 -11.98 C:34 16.17 -13.40 C:44 11.29 -13.40 C:37 12.49 -11.27 C:21 14.95 -14.08 O 16.17 -7.79 C:181 13.02 -10.36 C:136 16.17 -11.98 C:152 14.95 -9.84 C:141 17.39 -9.84 C:145 16.17 -9.18 C:130 14.95 -11.27 C:28 18.62 -9.18 C:36 12.49 -14.08 C:56 13.73 -13.40 C:36 13.73 -11.98 25 1 -2 2 16 1 3 23 1 4 23 1 24 5 -1 24 6 -2 7 17 2 8 17 1 9 19 1 10 18 1 10 20 2 11 13 1 11 14 1 12 15 1 12 18 1 13 24 1 14 26 1 15 25 1 16 21 1 26 17 -1 18 22 2 19 21 2 19 22 1 20 21 1 20 23 1 22 26 1 24 25 1 25 26 1', 'C21H30O4', 346.23, 'M', 'ph65_3249_4', 1703, '', '', '1', 1, NULL, NULL),
(204, '12-Methoxy-cis-carnosic acid', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][CH2:7][c:8]1[cH:14][c:13]([CH:15]([CH3:16])[CH3:17])[c:12](O[CH3:12001])[c:11](O)[c:9]1[C@:10]2([C:20](=O)O)[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH3:19]', '[H][C@@]23CCc1cc(C(C)C)c(OC)c(O)c1[C@]2(C(=O)O)CCC[C@]3(C)C', '[H][C@@:56]23[CH2:20][CH2:34][c:135]1[cH:119][c:140]([CH:28]([CH3:24])[CH3:24])[c:145](O[CH3:61])[c:155](O)[c:129]1[C@:35]2([C:183](=O)O)[CH2:37][CH2:22][CH2:44][C@:35]3([CH3:34])[CH3:23]', '26 28 H 13.73 -14.29 C:12001 17.37 -7.09 C:17 19.84 -9.84 C:16 18.62 -7.75 C:19 11.48 -15.06 C:18 13.47 -15.16 O 13.58 -9.33 O 11.68 -9.92 O 13.99 -8.60 C:14 17.39 -11.27 C:2 11.29 -11.98 C:7 16.17 -13.40 C:3 11.29 -13.40 C:1 12.49 -11.27 C:6 14.95 -14.08 O 16.17 -7.79 C:20 13.02 -10.36 C:8 16.17 -11.98 C:11 14.95 -9.84 C:13 17.39 -9.84 C:12 16.17 -9.18 C:9 14.95 -11.27 C:15 18.62 -9.18 C:4 12.49 -14.08 C:5 13.73 -13.40 C:10 13.73 -11.98 25 1 -2 2 16 1 3 23 1 4 23 1 24 5 -1 24 6 -2 7 17 2 8 17 1 9 19 1 10 18 1 10 20 2 11 13 1 11 14 1 12 15 1 12 18 1 13 24 1 14 26 1 15 25 1 16 21 1 26 17 -2 18 22 2 19 21 2 19 22 1 20 21 1 20 23 1 22 26 1 24 25 1 25 26 1', '26 28 H 13.73 -14.29 C 17.37 -7.09 C 19.84 -9.84 C 18.62 -7.75 C 11.48 -15.06 C 13.47 -15.16 O 13.58 -9.33 O 11.68 -9.92 O 13.99 -8.60 C 17.39 -11.27 C 11.29 -11.98 C 16.17 -13.40 C 11.29 -13.40 C 12.49 -11.27 C 14.95 -14.08 O 16.17 -7.79 C 13.02 -10.36 C 16.17 -11.98 C 14.95 -9.84 C 17.39 -9.84 C 16.17 -9.18 C 14.95 -11.27 C 18.62 -9.18 C 12.49 -14.08 C 13.73 -13.40 C 13.73 -11.98 25 1 -2 2 16 1 3 23 1 4 23 1 24 5 -1 24 6 -2 7 17 2 8 17 1 9 19 1 10 18 1 10 20 2 11 13 1 11 14 1 12 15 1 12 18 1 13 24 1 14 26 1 15 25 1 16 21 1 26 17 -2 18 22 2 19 21 2 19 22 1 20 21 1 20 23 1 22 26 1 24 25 1 25 26 1', '26 28 H 13.73 -14.29 C:61 17.37 -7.09 C:24 19.84 -9.84 C:24 18.62 -7.75 C:23 11.48 -15.06 C:34 13.47 -15.16 O 13.58 -9.33 O 11.68 -9.92 O 13.99 -8.60 C:119 17.39 -11.27 C:22 11.29 -11.98 C:34 16.17 -13.40 C:44 11.29 -13.40 C:37 12.49 -11.27 C:20 14.95 -14.08 O 16.17 -7.79 C:183 13.02 -10.36 C:135 16.17 -11.98 C:155 14.95 -9.84 C:140 17.39 -9.84 C:145 16.17 -9.18 C:129 14.95 -11.27 C:28 18.62 -9.18 C:35 12.49 -14.08 C:56 13.73 -13.40 C:35 13.73 -11.98 25 1 -2 2 16 1 3 23 1 4 23 1 24 5 -1 24 6 -2 7 17 2 8 17 1 9 19 1 10 18 1 10 20 2 11 13 1 11 14 1 12 15 1 12 18 1 13 24 1 14 26 1 15 25 1 16 21 1 26 17 -2 18 22 2 19 21 2 19 22 1 20 21 1 20 23 1 22 26 1 24 25 1 25 26 1', 'C21H30O4', 346.23, 'M', 'ph65_3249_5', 1703, '', '', '1', 1, NULL, NULL),
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(221, '1,6-di-O-acetylforskolin', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[C@H:6](O[C:6001]([CH3:6002])=O)[C@H:7](O[C:7001]([CH3:7002])=O)[C@@:8]1([CH3:21])O[C@@:13]([CH3:17])([CH:15]=[CH2:16])[CH2:12][C:11](=O)[C@:9]1(O)[C@@:10]2([CH3:20])[C@@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@:4]3([CH3:18])[CH3:19]', '[H][C@@]23[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)O[C@@](C)(C=C)CC(=O)[C@]1(O)[C@@]2(C)[C@@H](OC(C)=O)CC[C@]3(C)C', '[H][C@@:43]23[C@H:69](O[C:170]([CH3:21])=O)[C@H:77](O[C:170]([CH3:21])=O)[C@@:82]1([CH3:20])O[C@@:76]([CH3:31])([CH:146]=[CH2:110])[CH2:49][C:205](=O)[C@:81]1(O)[C@@:43]2([CH3:23])[C@@H:74](O[C:168]([CH3:22])=O)[CH2:23][CH2:37][C@:34]3([CH3:23])[CH3:33]', '36 38 H 14.36 -12.75 C:16 20.43 -7.60 C:1002 11.86 -6.23 C:6002 14.39 -16.03 C:7002 19.29 -14.59 C:19 12.11 -13.47 C:18 14.09 -13.56 C:17 18.89 -7.08 C:21 16.84 -8.99 C:20 14.36 -8.96 O 10.68 -8.38 O 13.18 -13.93 O 16.86 -14.61 O 14.39 -7.53 O 15.60 -11.07 C:15 19.43 -8.61 C:2 11.92 -10.39 C:3 11.92 -11.81 C:12 16.84 -7.54 O 13.11 -8.27 O 15.60 -13.93 O 18.06 -12.50 O 18.06 -9.67 C:1001 11.86 -7.63 C:6001 14.39 -14.63 C:7001 18.06 -13.90 C:11 15.60 -8.24 C:1 13.11 -9.67 C:6 15.60 -12.53 C:7 16.84 -11.81 C:4 13.11 -12.53 C:13 18.06 -8.24 C:5 14.36 -11.81 C:8 16.84 -10.39 C:10 14.36 -10.39 C:9 15.60 -9.67 33 1 -2 2 16 2 3 24 1 4 25 1 5 26 1 31 6 -1 31 7 -2 32 8 -1 34 9 -1 35 10 -1 11 24 2 12 25 2 13 26 2 14 27 2 36 15 -2 32 16 -2 17 18 1 17 28 1 18 31 1 19 27 1 19 32 1 20 24 1 28 20 -2 21 25 1 29 21 -1 22 26 1 30 22 -1 23 32 1 23 34 1 27 36 1 28 35 1 29 30 1 29 33 1 30 34 1 31 33 1 33 35 1 34 36 1 35 36 1', '36 38 H 14.36 -12.75 C 20.43 -7.60 C 11.86 -6.23 C 14.39 -16.03 C 19.29 -14.59 C 12.11 -13.47 C 14.09 -13.56 C 18.89 -7.08 C 16.84 -8.99 C 14.36 -8.96 O 10.68 -8.38 O 13.18 -13.93 O 16.86 -14.61 O 14.39 -7.53 O 15.60 -11.07 C 19.43 -8.61 C 11.92 -10.39 C 11.92 -11.81 C 16.84 -7.54 O 13.11 -8.27 O 15.60 -13.93 O 18.06 -12.50 O 18.06 -9.67 C 11.86 -7.63 C 14.39 -14.63 C 18.06 -13.90 C 15.60 -8.24 C 13.11 -9.67 C 15.60 -12.53 C 16.84 -11.81 C 13.11 -12.53 C 18.06 -8.24 C 14.36 -11.81 C 16.84 -10.39 C 14.36 -10.39 C 15.60 -9.67 33 1 -2 2 16 2 3 24 1 4 25 1 5 26 1 31 6 -1 31 7 -2 32 8 -1 34 9 -1 35 10 -1 11 24 2 12 25 2 13 26 2 14 27 2 36 15 -2 32 16 -2 17 18 1 17 28 1 18 31 1 19 27 1 19 32 1 20 24 1 28 20 -2 21 25 1 29 21 -1 22 26 1 30 22 -1 23 32 1 23 34 1 27 36 1 28 35 1 29 30 1 29 33 1 30 34 1 31 33 1 33 35 1 34 36 1 35 36 1', '36 38 H 14.36 -12.75 C:110 20.43 -7.60 C:22 11.86 -6.23 C:21 14.39 -16.03 C:21 19.29 -14.59 C:33 12.11 -13.47 C:23 14.09 -13.56 C:31 18.89 -7.08 C:20 16.84 -8.99 C:23 14.36 -8.96 O 10.68 -8.38 O 13.18 -13.93 O 16.86 -14.61 O 14.39 -7.53 O 15.60 -11.07 C:146 19.43 -8.61 C:23 11.92 -10.39 C:37 11.92 -11.81 C:49 16.84 -7.54 O 13.11 -8.27 O 15.60 -13.93 O 18.06 -12.50 O 18.06 -9.67 C:168 11.86 -7.63 C:170 14.39 -14.63 C:170 18.06 -13.90 C:205 15.60 -8.24 C:74 13.11 -9.67 C:69 15.60 -12.53 C:77 16.84 -11.81 C:34 13.11 -12.53 C:76 18.06 -8.24 C:43 14.36 -11.81 C:82 16.84 -10.39 C:43 14.36 -10.39 C:81 15.60 -9.67 33 1 -2 2 16 2 3 24 1 4 25 1 5 26 1 31 6 -1 31 7 -2 32 8 -1 34 9 -1 35 10 -1 11 24 2 12 25 2 13 26 2 14 27 2 36 15 -2 32 16 -2 17 18 1 17 28 1 18 31 1 19 27 1 19 32 1 20 24 1 28 20 -2 21 25 1 29 21 -1 22 26 1 30 22 -1 23 32 1 23 34 1 27 36 1 28 35 1 29 30 1 29 33 1 30 34 1 31 33 1 33 35 1 34 36 1 35 36 1', 'C26H38O9', 494.281, 'C', 'mrc05_595_2', 1888, '', '', '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
(222, '1,6-di-O-acetyl-9-deoxyforskolin', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@:9]12[C:11](=O)[CH2:12][C@:13]([CH3:17])([CH:15]=[CH2:16])O[C@:8]1([CH3:21])[C@@H:7](O[C:7001]([CH3:7002])=O)[C@@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]3([H])[C@@:4]([CH3:18])([CH3:19])[CH2:3][CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]23[CH3:20]', '[H][C@]12C(=O)C[C@](C)(C=C)O[C@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3([H])[C@@](C)(C)CC[C@H](OC(C)=O)[C@]23C', '[H][C@:57]12[C:205](=O)[CH2:49][C@:75]([CH3:32])([CH:146]=[CH2:113])O[C@:77]1([CH3:17])[C@@H:79](O[C:170]([CH3:22])=O)[C@@H:69](O[C:169]([CH3:20])=O)[C@@:47]3([H])[C@@:34]([CH3:24])([CH3:33])[CH2:37][CH2:22][C@H:75](O[C:170]([CH3:21])=O)[C@:41]23[CH3:23]', '36 38 H 15.60 -10.69 H 14.35 -12.79 C:16 20.47 -7.60 C:1002 11.84 -6.22 C:6002 14.38 -16.09 C:7002 19.32 -14.64 C:19 12.09 -13.51 C:18 14.08 -13.60 C:17 18.92 -7.08 C:21 16.85 -9.00 C:20 14.35 -8.97 O 10.65 -8.39 O 13.17 -13.98 O 16.87 -14.66 O 14.38 -7.53 C:15 19.46 -8.62 C:2 11.90 -10.41 C:3 11.90 -11.84 C:12 16.85 -7.54 O 13.10 -8.28 O 15.60 -13.98 O 18.08 -12.54 O 18.08 -9.69 C:1001 11.84 -7.63 C:6001 14.38 -14.68 C:7001 18.08 -13.95 C:11 15.60 -8.25 C:1 13.10 -9.69 C:6 15.60 -12.57 C:7 16.85 -11.84 C:4 13.10 -12.57 C:13 18.08 -8.25 C:9 15.60 -9.69 C:5 14.35 -11.84 C:8 16.85 -10.41 C:10 14.35 -10.41 33 1 -2 34 2 -2 3 16 2 4 24 1 5 25 1 6 26 1 31 7 -1 31 8 -2 32 9 -1 35 10 -1 36 11 -1 12 24 2 13 25 2 14 26 2 15 27 2 32 16 -2 17 18 1 17 28 1 18 31 1 19 27 1 19 32 1 20 24 1 28 20 -2 21 25 1 29 21 -1 22 26 1 30 22 -1 23 32 1 23 35 1 27 33 1 28 36 1 29 30 1 29 34 1 30 35 1 31 34 1 33 35 1 33 36 1 34 36 1', '36 38 H 15.60 -10.69 H 14.35 -12.79 C 20.47 -7.60 C 11.84 -6.22 C 14.38 -16.09 C 19.32 -14.64 C 12.09 -13.51 C 14.08 -13.60 C 18.92 -7.08 C 16.85 -9.00 C 14.35 -8.97 O 10.65 -8.39 O 13.17 -13.98 O 16.87 -14.66 O 14.38 -7.53 C 19.46 -8.62 C 11.90 -10.41 C 11.90 -11.84 C 16.85 -7.54 O 13.10 -8.28 O 15.60 -13.98 O 18.08 -12.54 O 18.08 -9.69 C 11.84 -7.63 C 14.38 -14.68 C 18.08 -13.95 C 15.60 -8.25 C 13.10 -9.69 C 15.60 -12.57 C 16.85 -11.84 C 13.10 -12.57 C 18.08 -8.25 C 15.60 -9.69 C 14.35 -11.84 C 16.85 -10.41 C 14.35 -10.41 33 1 -2 34 2 -2 3 16 2 4 24 1 5 25 1 6 26 1 31 7 -1 31 8 -2 32 9 -1 35 10 -1 36 11 -1 12 24 2 13 25 2 14 26 2 15 27 2 32 16 -2 17 18 1 17 28 1 18 31 1 19 27 1 19 32 1 20 24 1 28 20 -2 21 25 1 29 21 -1 22 26 1 30 22 -1 23 32 1 23 35 1 27 33 1 28 36 1 29 30 1 29 34 1 30 35 1 31 34 1 33 35 1 33 36 1 34 36 1', '36 38 H 15.60 -10.69 H 14.35 -12.79 C:113 20.47 -7.60 C:21 11.84 -6.22 C:20 14.38 -16.09 C:22 19.32 -14.64 C:33 12.09 -13.51 C:24 14.08 -13.60 C:32 18.92 -7.08 C:17 16.85 -9.00 C:23 14.35 -8.97 O 10.65 -8.39 O 13.17 -13.98 O 16.87 -14.66 O 14.38 -7.53 C:146 19.46 -8.62 C:22 11.90 -10.41 C:37 11.90 -11.84 C:49 16.85 -7.54 O 13.10 -8.28 O 15.60 -13.98 O 18.08 -12.54 O 18.08 -9.69 C:170 11.84 -7.63 C:169 14.38 -14.68 C:170 18.08 -13.95 C:205 15.60 -8.25 C:75 13.10 -9.69 C:69 15.60 -12.57 C:79 16.85 -11.84 C:34 13.10 -12.57 C:75 18.08 -8.25 C:57 15.60 -9.69 C:47 14.35 -11.84 C:77 16.85 -10.41 C:41 14.35 -10.41 33 1 -2 34 2 -2 3 16 2 4 24 1 5 25 1 6 26 1 31 7 -1 31 8 -2 32 9 -1 35 10 -1 36 11 -1 12 24 2 13 25 2 14 26 2 15 27 2 32 16 -2 17 18 1 17 28 1 18 31 1 19 27 1 19 32 1 20 24 1 28 20 -2 21 25 1 29 21 -1 22 26 1 30 22 -1 23 32 1 23 35 1 27 33 1 28 36 1 29 30 1 29 34 1 30 35 1 31 34 1 33 35 1 33 36 1 34 36 1', 'C26H38O8', 478.289, 'C', 'mrc05_595_3', 1888, '', '', '1', 1, NULL, NULL),
(223, 'Phlogacantholide B', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@:5]34[CH2:6][CH2:7][C:8]2=[C:9]([CH2:11][C@H:12]1O[C:16](=O)[C:15]([CH3:17])=[C:13]1[C@H:14]2O)[C@:10]3([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]4([CH3:18])[CH2:19]O', '[H][C@]34CCC2=C(C[C@H]1OC(=O)C(C)=C1[C@H]2O)[C@]3(C)CCC[C@@]4(C)CO', '[H][C@:52]34[CH2:19][CH2:30][C:131]2=[C:137]([CH2:33][C@H:78]1O[C:175](=O)[C:121]([CH3:10])=[C:163]1[C@H:70]2O)[C@:38]3([CH3:19])[CH2:36][CH2:19][CH2:36][C@@:40]4([CH3:28])[CH2:64]O', '25 28 H 13.77 -14.00 C:17 19.86 -8.83 C:18 11.49 -14.77 C:20 13.77 -10.22 O 18.59 -6.08 O 13.08 -16.20 O 18.67 -11.64 C:2 11.30 -11.67 C:19 13.50 -14.86 C:7 16.24 -13.08 C:3 11.30 -13.08 C:1 12.52 -10.94 C:6 15.00 -13.80 C:11 15.00 -9.50 O 16.52 -7.45 C:15 18.49 -8.56 C:16 17.90 -7.29 C:8 16.24 -11.67 C:9 15.00 -10.94 C:13 17.47 -9.50 C:14 17.47 -10.94 C:12 16.24 -8.82 C:4 12.52 -13.80 C:5 13.77 -13.08 C:10 13.77 -11.67 24 1 -1 2 16 1 23 3 -1 25 4 -2 5 17 2 6 9 1 21 7 -1 8 11 1 8 12 1 23 9 -2 10 13 1 10 18 1 11 23 1 12 25 1 13 24 1 14 19 1 14 22 1 15 17 1 22 15 -1 16 17 1 16 20 2 18 19 2 18 21 1 19 25 1 20 21 1 20 22 1 23 24 1 24 25 1', '25 28 H 13.77 -14.00 C 19.86 -8.83 C 11.49 -14.77 C 13.77 -10.22 O 18.59 -6.08 O 13.08 -16.20 O 18.67 -11.64 C 11.30 -11.67 C 13.50 -14.86 C 16.24 -13.08 C 11.30 -13.08 C 12.52 -10.94 C 15.00 -13.80 C 15.00 -9.50 O 16.52 -7.45 C 18.49 -8.56 C 17.90 -7.29 C 16.24 -11.67 C 15.00 -10.94 C 17.47 -9.50 C 17.47 -10.94 C 16.24 -8.82 C 12.52 -13.80 C 13.77 -13.08 C 13.77 -11.67 24 1 -1 2 16 1 23 3 -1 25 4 -2 5 17 2 6 9 1 21 7 -1 8 11 1 8 12 1 23 9 -2 10 13 1 10 18 1 11 23 1 12 25 1 13 24 1 14 19 1 14 22 1 15 17 1 22 15 -1 16 17 1 16 20 2 18 19 2 18 21 1 19 25 1 20 21 1 20 22 1 23 24 1 24 25 1', '25 28 H 13.77 -14.00 C:10 19.86 -8.83 C:28 11.49 -14.77 C:19 13.77 -10.22 O 18.59 -6.08 O 13.08 -16.20 O 18.67 -11.64 C:19 11.30 -11.67 C:64 13.50 -14.86 C:30 16.24 -13.08 C:36 11.30 -13.08 C:36 12.52 -10.94 C:19 15.00 -13.80 C:33 15.00 -9.50 O 16.52 -7.45 C:121 18.49 -8.56 C:175 17.90 -7.29 C:131 16.24 -11.67 C:137 15.00 -10.94 C:163 17.47 -9.50 C:70 17.47 -10.94 C:78 16.24 -8.82 C:40 12.52 -13.80 C:52 13.77 -13.08 C:38 13.77 -11.67 24 1 -1 2 16 1 23 3 -1 25 4 -2 5 17 2 6 9 1 21 7 -1 8 11 1 8 12 1 23 9 -2 10 13 1 10 18 1 11 23 1 12 25 1 13 24 1 14 19 1 14 22 1 15 17 1 22 15 -1 16 17 1 16 20 2 18 19 2 18 21 1 19 25 1 20 21 1 20 22 1 23 24 1 24 25 1', 'C20H28O4', 332.22, 'P', 'np05_86_1', 2542, '', '', '1', 1, NULL, NULL),
(224, 'Phlogacantholide C', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@:5]34[CH2:6][CH2:7][C:8]2=[C:9]([CH2:11][C@H:12]1O[C:16](=O)[C:15]([CH3:17])=[C:13]1[C@@H:14]2O)[C@:10]3([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]4([CH3:18])[CH2:19]O', '[H][C@]34CCC2=C(C[C@H]1OC(=O)C(C)=C1[C@@H]2O)[C@]3(C)CCC[C@@]4(C)CO', '[H][C@:53]34[CH2:20][CH2:30][C:130]2=[C:140]([CH2:35][C@H:78]1O[C:176](=O)[C:122]([CH3:10])=[C:164]1[C@@H:65]2O)[C@:40]3([CH3:21])[CH2:37][CH2:20][CH2:37][C@@:40]4([CH3:29])[CH2:65]O', '25 28 H 13.77 -14.00 C:17 19.86 -8.83 C:18 11.49 -14.77 C:20 13.77 -10.22 O 18.59 -6.08 O 13.08 -16.20 O 18.67 -11.64 C:2 11.30 -11.67 C:19 13.50 -14.86 C:7 16.24 -13.08 C:3 11.30 -13.08 C:1 12.52 -10.94 C:6 15.00 -13.80 C:11 15.00 -9.50 O 16.52 -7.45 C:15 18.49 -8.56 C:16 17.90 -7.29 C:8 16.24 -11.67 C:9 15.00 -10.94 C:13 17.47 -9.50 C:14 17.47 -10.94 C:12 16.24 -8.82 C:4 12.52 -13.80 C:5 13.77 -13.08 C:10 13.77 -11.67 24 1 -1 2 16 1 23 3 -1 25 4 -2 5 17 2 6 9 1 21 7 -2 8 11 1 8 12 1 23 9 -2 10 13 1 10 18 1 11 23 1 12 25 1 13 24 1 14 19 1 14 22 1 15 17 1 22 15 -1 16 17 1 16 20 2 18 19 2 18 21 1 19 25 1 20 21 1 20 22 1 23 24 1 24 25 1', '25 28 H 13.77 -14.00 C 19.86 -8.83 C 11.49 -14.77 C 13.77 -10.22 O 18.59 -6.08 O 13.08 -16.20 O 18.67 -11.64 C 11.30 -11.67 C 13.50 -14.86 C 16.24 -13.08 C 11.30 -13.08 C 12.52 -10.94 C 15.00 -13.80 C 15.00 -9.50 O 16.52 -7.45 C 18.49 -8.56 C 17.90 -7.29 C 16.24 -11.67 C 15.00 -10.94 C 17.47 -9.50 C 17.47 -10.94 C 16.24 -8.82 C 12.52 -13.80 C 13.77 -13.08 C 13.77 -11.67 24 1 -1 2 16 1 23 3 -1 25 4 -2 5 17 2 6 9 1 21 7 -2 8 11 1 8 12 1 23 9 -2 10 13 1 10 18 1 11 23 1 12 25 1 13 24 1 14 19 1 14 22 1 15 17 1 22 15 -1 16 17 1 16 20 2 18 19 2 18 21 1 19 25 1 20 21 1 20 22 1 23 24 1 24 25 1', '25 28 H 13.77 -14.00 C:10 19.86 -8.83 C:29 11.49 -14.77 C:21 13.77 -10.22 O 18.59 -6.08 O 13.08 -16.20 O 18.67 -11.64 C:20 11.30 -11.67 C:65 13.50 -14.86 C:30 16.24 -13.08 C:37 11.30 -13.08 C:37 12.52 -10.94 C:20 15.00 -13.80 C:35 15.00 -9.50 O 16.52 -7.45 C:122 18.49 -8.56 C:176 17.90 -7.29 C:130 16.24 -11.67 C:140 15.00 -10.94 C:164 17.47 -9.50 C:65 17.47 -10.94 C:78 16.24 -8.82 C:40 12.52 -13.80 C:53 13.77 -13.08 C:40 13.77 -11.67 24 1 -1 2 16 1 23 3 -1 25 4 -2 5 17 2 6 9 1 21 7 -2 8 11 1 8 12 1 23 9 -2 10 13 1 10 18 1 11 23 1 12 25 1 13 24 1 14 19 1 14 22 1 15 17 1 22 15 -1 16 17 1 16 20 2 18 19 2 18 21 1 19 25 1 20 21 1 20 22 1 23 24 1 24 25 1', 'C20H28O4', 332.22, 'P', 'np05_86_2', 2542, '', '', '1', 1, NULL, NULL),
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(236, '', '15-Acetoxy-7-oxodehydroabietic Acid', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:22][C:21](=O)O[C:15]([CH3:16])([CH3:17])[c:13]1[cH:12][cH:11][c:9]2[c:8]([cH:14]1)[C:7](=O)[CH2:6][CH:5]3[C@:4]([CH3:19])([C:18](=O)O)[CH2:3][CH2:2][CH2:1][C@:10]23[CH3:20]', 'CC(=O)OC(C)(C)c1ccc2c(c1)C(=O)CC3[C@](C)(C(=O)O)CCC[C@]23C', '[CH3:22][C:171](=O)O[C:81]([CH3:29])([CH3:29])[c:144]1[cH:130][cH:124][c:154]2[c:131]([cH:123]1)[C:198](=O)[CH2:26][CH:43]3[C@:46]([CH3:16])([C:183](=O)O)[CH2:38][CH2:18][CH2:37][C@:37]23[CH3:24]', '27 29 C:22 21.09 -10.31 C:17 19.93 -9.52 C:16 18.70 -7.41 C:19 11.51 -14.78 C:20 13.78 -10.24 O 22.36 -8.24 O 13.10 -16.21 O 17.45 -13.81 O 14.90 -14.62 C:12 16.24 -8.85 C:11 15.01 -9.52 C:14 17.47 -10.96 C:2 11.32 -11.69 C:3 11.32 -13.11 C:1 12.54 -10.96 C:6 15.01 -13.81 O 19.93 -8.18 C:21 21.13 -8.91 C:18 13.52 -14.88 C:7 16.24 -13.11 C:13 17.47 -9.52 C:8 16.24 -11.69 C:9 15.01 -10.96 C:5 13.78 -13.11 C:15 18.70 -8.85 C:4 12.54 -13.81 C:10 13.78 -11.69 1 18 1 2 25 1 3 25 1 26 4 -1 27 5 -1 6 18 2 7 19 2 8 20 2 9 19 1 10 11 1 10 21 2 11 23 2 12 21 1 12 22 2 13 14 1 13 15 1 14 26 1 15 27 1 16 20 1 16 24 1 17 18 1 17 25 1 26 19 -2 20 22 1 21 25 1 22 23 1 23 27 1 24 26 1 24 27 1', '27 29 C 21.09 -10.31 C 19.93 -9.52 C 18.70 -7.41 C 11.51 -14.78 C 13.78 -10.24 O 22.36 -8.24 O 13.10 -16.21 O 17.45 -13.81 O 14.90 -14.62 C 16.24 -8.85 C 15.01 -9.52 C 17.47 -10.96 C 11.32 -11.69 C 11.32 -13.11 C 12.54 -10.96 C 15.01 -13.81 O 19.93 -8.18 C 21.13 -8.91 C 13.52 -14.88 C 16.24 -13.11 C 17.47 -9.52 C 16.24 -11.69 C 15.01 -10.96 C 13.78 -13.11 C 18.70 -8.85 C 12.54 -13.81 C 13.78 -11.69 1 18 1 2 25 1 3 25 1 26 4 -1 27 5 -1 6 18 2 7 19 2 8 20 2 9 19 1 10 11 1 10 21 2 11 23 2 12 21 1 12 22 2 13 14 1 13 15 1 14 26 1 15 27 1 16 20 1 16 24 1 17 18 1 17 25 1 26 19 -2 20 22 1 21 25 1 22 23 1 23 27 1 24 26 1 24 27 1', '27 29 C:22 21.09 -10.31 C:29 19.93 -9.52 C:29 18.70 -7.41 C:16 11.51 -14.78 C:24 13.78 -10.24 O 22.36 -8.24 O 13.10 -16.21 O 17.45 -13.81 O 14.90 -14.62 C:130 16.24 -8.85 C:124 15.01 -9.52 C:123 17.47 -10.96 C:18 11.32 -11.69 C:38 11.32 -13.11 C:37 12.54 -10.96 C:26 15.01 -13.81 O 19.93 -8.18 C:171 21.13 -8.91 C:183 13.52 -14.88 C:198 16.24 -13.11 C:144 17.47 -9.52 C:131 16.24 -11.69 C:154 15.01 -10.96 C:43 13.78 -13.11 C:81 18.70 -8.85 C:46 12.54 -13.81 C:37 13.78 -11.69 1 18 1 2 25 1 3 25 1 26 4 -1 27 5 -1 6 18 2 7 19 2 8 20 2 9 19 1 10 11 1 10 21 2 11 23 2 12 21 1 12 22 2 13 14 1 13 15 1 14 26 1 15 27 1 16 20 1 16 24 1 17 18 1 17 25 1 26 19 -2 20 22 1 21 25 1 22 23 1 23 27 1 24 26 1 24 27 1', 'C22H28O5', 372.232, 'C', 'cpb04_861_1', 1228, '', '', '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
(237, 'Picealactone A', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:16][CH:15]([CH3:17])[c:13]1[cH:12][cH:11][c:9]3[c:8]([cH:14]1)[C:7](=O)[C:6]4=[C:5]2[C@@:4]([CH3:19])([CH2:3][CH2:2][CH2:1][C@@:10]23[CH3:20])[C:18](=O)O4', 'CC(C)c1ccc3c(c1)C(=O)C4=C2[C@@](C)(CCC[C@@]23C)C(=O)O4', '[CH3:24][CH:34]([CH3:24])[c:148]1[cH:132][cH:129][c:148]3[c:131]([cH:125]1)[C:174](=O)[C:143]4=[C:146]2[C@@:47]([CH3:21])([CH2:36][CH2:19][CH2:42][C@@:39]23[CH3:24])[C:180](=O)O4', '23 26 C:17 19.78 -9.36 C:16 18.57 -7.30 C:19 11.51 -14.50 C:20 13.74 -10.07 O 17.33 -13.56 O 12.72 -16.27 C:12 16.16 -8.70 C:11 14.95 -9.36 C:14 17.36 -10.77 C:2 11.32 -11.48 C:3 11.32 -12.86 C:1 12.53 -10.77 O 14.57 -14.97 C:7 16.16 -12.86 C:18 13.25 -14.98 C:6 14.95 -13.55 C:5 13.74 -12.86 C:13 17.36 -9.36 C:8 16.16 -11.48 C:9 14.95 -10.77 C:15 18.57 -8.70 C:4 12.53 -13.55 C:10 13.74 -11.48 1 21 1 2 21 1 22 3 -1 23 4 -1 5 14 2 6 15 2 7 8 1 7 18 2 8 20 2 9 18 1 9 19 2 10 11 1 10 12 1 11 22 1 12 23 1 13 15 1 13 16 1 14 16 1 14 19 1 22 15 -2 16 17 2 17 22 1 17 23 1 18 21 1 19 20 1 20 23 1', '23 26 C 19.78 -9.36 C 18.57 -7.30 C 11.51 -14.50 C 13.74 -10.07 O 17.33 -13.56 O 12.72 -16.27 C 16.16 -8.70 C 14.95 -9.36 C 17.36 -10.77 C 11.32 -11.48 C 11.32 -12.86 C 12.53 -10.77 O 14.57 -14.97 C 16.16 -12.86 C 13.25 -14.98 C 14.95 -13.55 C 13.74 -12.86 C 17.36 -9.36 C 16.16 -11.48 C 14.95 -10.77 C 18.57 -8.70 C 12.53 -13.55 C 13.74 -11.48 1 21 1 2 21 1 22 3 -1 23 4 -1 5 14 2 6 15 2 7 8 1 7 18 2 8 20 2 9 18 1 9 19 2 10 11 1 10 12 1 11 22 1 12 23 1 13 15 1 13 16 1 14 16 1 14 19 1 22 15 -2 16 17 2 17 22 1 17 23 1 18 21 1 19 20 1 20 23 1', '23 26 C:24 19.78 -9.36 C:24 18.57 -7.30 C:21 11.51 -14.50 C:24 13.74 -10.07 O 17.33 -13.56 O 12.72 -16.27 C:132 16.16 -8.70 C:129 14.95 -9.36 C:125 17.36 -10.77 C:19 11.32 -11.48 C:36 11.32 -12.86 C:42 12.53 -10.77 O 14.57 -14.97 C:174 16.16 -12.86 C:180 13.25 -14.98 C:143 14.95 -13.55 C:146 13.74 -12.86 C:148 17.36 -9.36 C:131 16.16 -11.48 C:148 14.95 -10.77 C:34 18.57 -8.70 C:47 12.53 -13.55 C:39 13.74 -11.48 1 21 1 2 21 1 22 3 -1 23 4 -1 5 14 2 6 15 2 7 8 1 7 18 2 8 20 2 9 18 1 9 19 2 10 11 1 10 12 1 11 22 1 12 23 1 13 15 1 13 16 1 14 16 1 14 19 1 22 15 -2 16 17 2 17 22 1 17 23 1 18 21 1 19 20 1 20 23 1', 'C20H22O3', 310.212, 'C', 'cpb04_861_2', 1228, '', '', '1', 1, NULL, NULL),
(238, 'Picealactone B', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:16][C:15]([CH3:17])(O)[c:13]1[cH:12][cH:11][c:9]3[c:8]([cH:14]1)[C:7](=O)[C:6]4=[C:5]2[C@@:4]([CH3:19])([CH2:3][CH2:2][CH2:1][C@@:10]23[CH3:20])[C:18](=O)O4', 'CC(C)(O)c1ccc3c(c1)C(=O)C4=C2[C@@](C)(CCC[C@@]23C)C(=O)O4', '[CH3:32][C:72]([CH3:32])(O)[c:148]1[cH:130][cH:126][c:149]3[c:131]([cH:123]1)[C:174](=O)[C:142]4=[C:146]2[C@@:47]([CH3:21])([CH2:36][CH2:19][CH2:42][C@@:39]23[CH3:24])[C:180](=O)O4', '24 27 C:17 19.78 -8.75 C:16 18.57 -6.68 C:19 11.51 -13.89 C:20 13.74 -9.46 O 12.72 -15.66 O 17.33 -12.95 O 19.80 -7.41 C:12 16.16 -8.09 C:11 14.95 -8.75 C:14 17.36 -10.16 C:2 11.32 -10.87 C:3 11.32 -12.25 C:1 12.53 -10.16 O 14.57 -14.36 C:18 13.25 -14.37 C:7 16.16 -12.25 C:6 14.95 -12.94 C:5 13.74 -12.25 C:13 17.36 -8.75 C:8 16.16 -10.87 C:9 14.95 -10.16 C:15 18.57 -8.09 C:4 12.53 -12.94 C:10 13.74 -10.87 1 22 1 2 22 1 23 3 -1 24 4 -1 5 15 2 6 16 2 7 22 1 8 9 1 8 19 2 9 21 2 10 19 1 10 20 2 11 12 1 11 13 1 12 23 1 13 24 1 14 15 1 14 17 1 23 15 -2 16 17 1 16 20 1 17 18 2 18 23 1 18 24 1 19 22 1 20 21 1 21 24 1', '24 27 C 19.78 -8.75 C 18.57 -6.68 C 11.51 -13.89 C 13.74 -9.46 O 12.72 -15.66 O 17.33 -12.95 O 19.80 -7.41 C 16.16 -8.09 C 14.95 -8.75 C 17.36 -10.16 C 11.32 -10.87 C 11.32 -12.25 C 12.53 -10.16 O 14.57 -14.36 C 13.25 -14.37 C 16.16 -12.25 C 14.95 -12.94 C 13.74 -12.25 C 17.36 -8.75 C 16.16 -10.87 C 14.95 -10.16 C 18.57 -8.09 C 12.53 -12.94 C 13.74 -10.87 1 22 1 2 22 1 23 3 -1 24 4 -1 5 15 2 6 16 2 7 22 1 8 9 1 8 19 2 9 21 2 10 19 1 10 20 2 11 12 1 11 13 1 12 23 1 13 24 1 14 15 1 14 17 1 23 15 -2 16 17 1 16 20 1 17 18 2 18 23 1 18 24 1 19 22 1 20 21 1 21 24 1', '24 27 C:32 19.78 -8.75 C:32 18.57 -6.68 C:21 11.51 -13.89 C:24 13.74 -9.46 O 12.72 -15.66 O 17.33 -12.95 O 19.80 -7.41 C:130 16.16 -8.09 C:126 14.95 -8.75 C:123 17.36 -10.16 C:19 11.32 -10.87 C:36 11.32 -12.25 C:42 12.53 -10.16 O 14.57 -14.36 C:180 13.25 -14.37 C:174 16.16 -12.25 C:142 14.95 -12.94 C:146 13.74 -12.25 C:148 17.36 -8.75 C:131 16.16 -10.87 C:149 14.95 -10.16 C:72 18.57 -8.09 C:47 12.53 -12.94 C:39 13.74 -10.87 1 22 1 2 22 1 23 3 -1 24 4 -1 5 15 2 6 16 2 7 22 1 8 9 1 8 19 2 9 21 2 10 19 1 10 20 2 11 12 1 11 13 1 12 23 1 13 24 1 14 15 1 14 17 1 23 15 -2 16 17 1 16 20 1 17 18 2 18 23 1 18 24 1 19 22 1 20 21 1 21 24 1', 'C20H22O4', 326.212, 'C', 'cpb04_861_3', 1228, '', '', '1', 1, NULL, NULL),
(239, 'Picealactone C', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:16][CH:15]([CH3:17])[c:13]3[cH:14][c:8]2[C:7](=O)[C:6]4=[C:5]1[C@@:4]([CH3:19])([CH2:3][CH2:2][CH2:1][C@:10]1([CH3:20])[c:9]2[cH:11][c:12]3O)[C:18](=O)O4', 'CC(C)c3cc2C(=O)C4=C1[C@@](C)(CCC[C@]1(C)c2cc3O)C(=O)O4', '[CH3:23][CH:29]([CH3:23])[c:137]3[cH:127][c:124]2[C:176](=O)[C:144]4=[C:148]1[C@@:48]([CH3:22])([CH2:38][CH2:20][CH2:41][C@:44]1([CH3:25])[c:154]2[cH:113][c:162]3O)[C:182](=O)O4', '24 27 C:17 19.77 -8.75 C:16 18.56 -6.68 C:19 11.51 -13.89 C:20 13.74 -9.46 O 17.33 -12.95 O 12.72 -15.66 O 16.16 -6.69 C:14 17.36 -10.16 C:11 14.95 -8.75 C:2 11.32 -10.87 C:3 11.32 -12.25 C:1 12.53 -10.16 O 14.57 -14.36 C:7 16.16 -12.25 C:18 13.25 -14.37 C:6 14.95 -12.94 C:5 13.74 -12.25 C:12 16.16 -8.09 C:8 16.16 -10.87 C:13 17.36 -8.75 C:9 14.95 -10.16 C:15 18.56 -8.09 C:4 12.53 -12.94 C:10 13.74 -10.87 1 22 1 2 22 1 23 3 -1 24 4 -1 5 14 2 6 15 2 7 18 1 8 19 2 8 20 1 9 18 1 9 21 2 10 11 1 10 12 1 11 23 1 12 24 1 13 15 1 13 16 1 14 16 1 14 19 1 23 15 -2 16 17 2 17 23 1 17 24 1 18 20 2 19 21 1 20 22 1 21 24 1', '24 27 C 19.77 -8.75 C 18.56 -6.68 C 11.51 -13.89 C 13.74 -9.46 O 17.33 -12.95 O 12.72 -15.66 O 16.16 -6.69 C 17.36 -10.16 C 14.95 -8.75 C 11.32 -10.87 C 11.32 -12.25 C 12.53 -10.16 O 14.57 -14.36 C 16.16 -12.25 C 13.25 -14.37 C 14.95 -12.94 C 13.74 -12.25 C 16.16 -8.09 C 16.16 -10.87 C 17.36 -8.75 C 14.95 -10.16 C 18.56 -8.09 C 12.53 -12.94 C 13.74 -10.87 1 22 1 2 22 1 23 3 -1 24 4 -1 5 14 2 6 15 2 7 18 1 8 19 2 8 20 1 9 18 1 9 21 2 10 11 1 10 12 1 11 23 1 12 24 1 13 15 1 13 16 1 14 16 1 14 19 1 23 15 -2 16 17 2 17 23 1 17 24 1 18 20 2 19 21 1 20 22 1 21 24 1', '24 27 C:23 19.77 -8.75 C:23 18.56 -6.68 C:22 11.51 -13.89 C:25 13.74 -9.46 O 17.33 -12.95 O 12.72 -15.66 O 16.16 -6.69 C:127 17.36 -10.16 C:113 14.95 -8.75 C:20 11.32 -10.87 C:38 11.32 -12.25 C:41 12.53 -10.16 O 14.57 -14.36 C:176 16.16 -12.25 C:182 13.25 -14.37 C:144 14.95 -12.94 C:148 13.74 -12.25 C:162 16.16 -8.09 C:124 16.16 -10.87 C:137 17.36 -8.75 C:154 14.95 -10.16 C:29 18.56 -8.09 C:48 12.53 -12.94 C:44 13.74 -10.87 1 22 1 2 22 1 23 3 -1 24 4 -1 5 14 2 6 15 2 7 18 1 8 19 2 8 20 1 9 18 1 9 21 2 10 11 1 10 12 1 11 23 1 12 24 1 13 15 1 13 16 1 14 16 1 14 19 1 23 15 -2 16 17 2 17 23 1 17 24 1 18 20 2 19 21 1 20 22 1 21 24 1', 'C20H22O4', 326.212, 'C', 'cpb04_861_4', 1228, '', '', '1', 1, NULL, NULL),
(240, '3-Oxosaprorthoquinone', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:20][c:5]2[cH:6][cH:7][c:8]1[cH:14][c:13]([CH:15]([CH3:17])[CH3:16])[c:12](=O)[c:11](=O)[c:9]1[c:10]2[CH2:1][CH2:2][C:3](=O)[CH:4]([CH3:19])[CH3:18]', 'Cc2ccc1cc(C(C)C)c(=O)c(=O)c1c2CCC(=O)C(C)C', '[CH3:20][c:140]2[cH:137][cH:128][c:135]1[cH:140][c:145]([CH:27]([CH3:21])[CH3:21])[c:181](=O)[c:182](=O)[c:129]1[c:147]2[CH2:25][CH2:39][C:214](=O)[CH:41]([CH3:18])[CH3:18]', '23 24 C:20 14.31 -14.33 C:18 10.71 -13.64 C:19 9.50 -11.57 C:16 20.40 -8.00 C:17 21.62 -10.09 O 11.88 -10.17 O 17.97 -8.04 O 15.58 -9.35 C:6 16.75 -14.33 C:7 17.97 -13.64 C:14 19.19 -11.51 C:2 13.11 -12.23 C:1 14.31 -11.51 C:3 11.90 -11.55 C:5 15.54 -13.64 C:10 15.54 -12.23 C:13 19.19 -10.09 C:12 17.97 -9.42 C:11 16.75 -10.09 C:8 17.97 -12.23 C:9 16.75 -11.51 C:4 10.70 -12.25 C:15 20.40 -9.42 1 15 1 2 22 1 3 22 1 4 23 1 5 23 1 6 14 2 7 18 2 8 19 2 9 10 2 9 15 1 10 20 1 11 17 2 11 20 1 12 13 1 12 14 1 13 16 1 14 22 1 15 16 2 16 21 1 17 18 1 17 23 1 18 19 1 19 21 1 20 21 2', '23 24 C 14.31 -14.33 C 10.71 -13.64 C 9.50 -11.57 C 20.40 -8.00 C 21.62 -10.09 O 11.88 -10.17 O 17.97 -8.04 O 15.58 -9.35 C 16.75 -14.33 C 17.97 -13.64 C 19.19 -11.51 C 13.11 -12.23 C 14.31 -11.51 C 11.90 -11.55 C 15.54 -13.64 C 15.54 -12.23 C 19.19 -10.09 C 17.97 -9.42 C 16.75 -10.09 C 17.97 -12.23 C 16.75 -11.51 C 10.70 -12.25 C 20.40 -9.42 1 15 1 2 22 1 3 22 1 4 23 1 5 23 1 6 14 2 7 18 2 8 19 2 9 10 2 9 15 1 10 20 1 11 17 2 11 20 1 12 13 1 12 14 1 13 16 1 14 22 1 15 16 2 16 21 1 17 18 1 17 23 1 18 19 1 19 21 1 20 21 2', '23 24 C:20 14.31 -14.33 C:18 10.71 -13.64 C:18 9.50 -11.57 C:21 20.40 -8.00 C:21 21.62 -10.09 O 11.88 -10.17 O 17.97 -8.04 O 15.58 -9.35 C:137 16.75 -14.33 C:128 17.97 -13.64 C:140 19.19 -11.51 C:39 13.11 -12.23 C:25 14.31 -11.51 C:214 11.90 -11.55 C:140 15.54 -13.64 C:147 15.54 -12.23 C:145 19.19 -10.09 C:181 17.97 -9.42 C:182 16.75 -10.09 C:135 17.97 -12.23 C:129 16.75 -11.51 C:41 10.70 -12.25 C:27 20.40 -9.42 1 15 1 2 22 1 3 22 1 4 23 1 5 23 1 6 14 2 7 18 2 8 19 2 9 10 2 9 15 1 10 20 1 11 17 2 11 20 1 12 13 1 12 14 1 13 16 1 14 22 1 15 16 2 16 21 1 17 18 1 17 23 1 18 19 1 19 21 1 20 21 2', 'C20H24O3', 312.212, 'C', 'cpb05_11_1', 407, '', '', '1', 1, NULL, NULL),
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(253, '15,16-Didehydro-12,16-epoxycarnosol', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]12[CH2:6][CH:7]5O[C:20](=O)[C@@:10]1([CH2:1][CH2:2][CH2:3][C@:4]2([CH3:18])[CH3:19])[c:9]4[c:11](O)[c:12]3o[cH:16][c:15]([CH3:17])[c:13]3[cH:14][c:8]45', '[H][C@@]12CC5OC(=O)[C@@]1(CCC[C@]2(C)C)c4c(O)c3occ(C)c3cc45', '[H][C@@:46]12[CH2:29][CH:78]5O[C:176](=O)[C@@:49]1([CH2:29][CH2:19][CH2:41][C@:35]2([CH3:32])[CH3:20])[c:120]4[c:139](O)[c:145]3o[cH:142][c:117]([CH3:20])[c:128]3[cH:106][c:9999]45', '25 29 H 13.80 -14.00 C:17 19.71 -8.92 C:19 11.59 -14.75 C:18 13.55 -14.84 O 12.55 -9.82 O 13.87 -8.90 C:16 17.82 -7.44 C:14 17.41 -10.99 C:2 11.39 -11.70 C:3 11.39 -13.09 C:1 12.60 -10.99 C:6 15.00 -13.81 O 15.05 -12.44 O 16.48 -7.61 C:20 13.80 -10.28 C:15 18.39 -8.67 C:11 15.00 -9.59 C:8 16.21 -11.70 C:9 15.00 -10.99 C:13 17.41 -9.59 C:12 16.21 -8.92 C:7 16.21 -13.09 C:4 12.60 -13.81 C:5 13.80 -13.09 C:10 13.80 -11.70 24 1 -2 2 16 1 23 3 -1 23 4 -2 5 15 2 6 17 1 7 14 1 7 16 2 8 18 1 8 20 2 9 10 1 9 11 1 10 23 1 11 25 1 12 22 1 12 24 1 13 15 1 13 22 1 14 21 1 25 15 -1 16 20 1 17 19 1 17 21 2 18 19 2 18 22 1 19 25 1 20 21 1 23 24 1 24 25 1', '25 29 H 13.80 -14.00 C 19.71 -8.92 C 11.59 -14.75 C 13.55 -14.84 O 12.55 -9.82 O 13.87 -8.90 C 17.82 -7.44 C 17.41 -10.99 C 11.39 -11.70 C 11.39 -13.09 C 12.60 -10.99 C 15.00 -13.81 O 15.05 -12.44 O 16.48 -7.61 C 13.80 -10.28 C 18.39 -8.67 C 15.00 -9.59 C 16.21 -11.70 C 15.00 -10.99 C 17.41 -9.59 C 16.21 -8.92 C 16.21 -13.09 C 12.60 -13.81 C 13.80 -13.09 C 13.80 -11.70 24 1 -2 2 16 1 23 3 -1 23 4 -2 5 15 2 6 17 1 7 14 1 7 16 2 8 18 1 8 20 2 9 10 1 9 11 1 10 23 1 11 25 1 12 22 1 12 24 1 13 15 1 13 22 1 14 21 1 25 15 -1 16 20 1 17 19 1 17 21 2 18 19 2 18 22 1 19 25 1 20 21 1 23 24 1 24 25 1', '25 29 H 13.80 -14.00 C:20 19.71 -8.92 C:20 11.59 -14.75 C:32 13.55 -14.84 O 12.55 -9.82 O 13.87 -8.90 C:142 17.82 -7.44 C:106 17.41 -10.99 C:19 11.39 -11.70 C:41 11.39 -13.09 C:29 12.60 -10.99 C:29 15.00 -13.81 O 15.05 -12.44 O 16.48 -7.61 C:176 13.80 -10.28 C:117 18.39 -8.67 C:139 15.00 -9.59 C 16.21 -11.70 C:120 15.00 -10.99 C:128 17.41 -9.59 C:145 16.21 -8.92 C:78 16.21 -13.09 C:35 12.60 -13.81 C:46 13.80 -13.09 C:49 13.80 -11.70 24 1 -2 2 16 1 23 3 -1 23 4 -2 5 15 2 6 17 1 7 14 1 7 16 2 8 18 1 8 20 2 9 10 1 9 11 1 10 23 1 11 25 1 12 22 1 12 24 1 13 15 1 13 22 1 14 21 1 25 15 -1 16 20 1 17 19 1 17 21 2 18 19 2 18 22 1 19 25 1 20 21 1 23 24 1 24 25 1', 'C20H22O4', 326.22, 'C', 'cpb05_1524_5', 1461, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(268, 'Rubescensin L', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:9]24[CH2:11][CH2:12][CH:13]1[C:15](=[CH2:16])[CH2:17]O[C@@:14]1([H])[C:8]2=[CH:7][CH2:6][C@:5]5([H])[C@@:4]([CH3:19])([CH2:18]O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O)[C@H:3](O)[CH2:2][CH2:1][C@@:10]45[CH3:20]', '[H][C@@]24CCC1C(=C)CO[C@@]1([H])C2=CC[C@]5([H])[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]45C', '[H][C@@:49]24[CH2:24][CH2:28][CH:46]1[C:155](=[CH2:103])[CH2:70]O[C@@:84]1([H])[C:135]2=[CH:130][CH2:24][C@:43]5([H])[C@@:43]([CH3:13])([CH2:76]O[C@@H:106]3O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]3O)[C@H:73](O)[CH2:29][CH2:38][C@@:35]45[CH3:15]', '37 41 H 15.72 -8.76 H 18.24 -8.76 H 14.46 -10.86 C:16 20.05 -4.49 C:19 12.04 -11.45 C:20 14.46 -7.01 O 13.40 -18.14 O 10.72 -10.66 O 18.37 -14.60 O 17.50 -17.26 O 16.51 -12.53 C:7 16.97 -9.93 C:106 14.77 -17.85 C:2 11.94 -8.47 C:12 16.97 -5.58 C:6 15.72 -10.65 C:17 20.44 -7.01 C:11 15.72 -6.26 C:1 13.20 -7.74 C:18 14.20 -11.75 O 13.76 -13.11 O 19.61 -8.17 O 14.27 -15.48 C:15 19.61 -5.84 C:8 16.97 -8.47 C:3 11.94 -9.93 C:103 17.00 -14.90 C:104 16.57 -16.23 C:102 16.07 -13.86 C:105 15.20 -16.52 C:101 14.70 -14.15 C:13 18.24 -6.26 C:9 15.72 -7.74 C:14 18.24 -7.74 C:5 14.46 -9.93 C:4 13.20 -10.65 C:10 14.46 -8.47 33 1 -1 34 2 -2 35 3 -1 4 24 2 36 5 -2 37 6 -2 7 13 1 26 8 -2 27 9 -1 28 10 -2 29 11 -2 12 16 1 12 25 2 30 13 -1 14 19 1 14 26 1 15 18 1 15 32 1 16 35 1 17 22 1 17 24 1 18 33 1 19 37 1 20 21 1 36 20 -1 31 21 -1 22 34 1 23 30 1 23 31 1 24 32 1 25 33 1 25 34 1 26 36 1 27 28 1 27 29 1 28 30 1 29 31 1 32 34 1 33 37 1 35 36 1 35 37 1', '37 41 H 15.72 -8.76 H 18.24 -8.76 H 14.46 -10.86 C 20.05 -4.49 C 12.04 -11.45 C 14.46 -7.01 O 13.40 -18.14 O 10.72 -10.66 O 18.37 -14.60 O 17.50 -17.26 O 16.51 -12.53 C 16.97 -9.93 C 14.77 -17.85 C 11.94 -8.47 C 16.97 -5.58 C 15.72 -10.65 C 20.44 -7.01 C 15.72 -6.26 C 13.20 -7.74 C 14.20 -11.75 O 13.76 -13.11 O 19.61 -8.17 O 14.27 -15.48 C 19.61 -5.84 C 16.97 -8.47 C 11.94 -9.93 C 17.00 -14.90 C 16.57 -16.23 C 16.07 -13.86 C 15.20 -16.52 C 14.70 -14.15 C 18.24 -6.26 C 15.72 -7.74 C 18.24 -7.74 C 14.46 -9.93 C 13.20 -10.65 C 14.46 -8.47 33 1 -1 34 2 -2 35 3 -1 4 24 2 36 5 -2 37 6 -2 7 13 1 26 8 -2 27 9 -1 28 10 -2 29 11 -2 12 16 1 12 25 2 30 13 -1 14 19 1 14 26 1 15 18 1 15 32 1 16 35 1 17 22 1 17 24 1 18 33 1 19 37 1 20 21 1 36 20 -1 31 21 -1 22 34 1 23 30 1 23 31 1 24 32 1 25 33 1 25 34 1 26 36 1 27 28 1 27 29 1 28 30 1 29 31 1 32 34 1 33 37 1 35 36 1 35 37 1', '37 41 H 15.72 -8.76 H 18.24 -8.76 H 14.46 -10.86 C:103 20.05 -4.49 C:13 12.04 -11.45 C:15 14.46 -7.01 O 13.40 -18.14 O 10.72 -10.66 O 18.37 -14.60 O 17.50 -17.26 O 16.51 -12.53 C:130 16.97 -9.93 C:63 14.77 -17.85 C:29 11.94 -8.47 C:28 16.97 -5.58 C:24 15.72 -10.65 C:70 20.44 -7.01 C:24 15.72 -6.26 C:38 13.20 -7.74 C:76 14.20 -11.75 O 13.76 -13.11 O 19.61 -8.17 O 14.27 -15.48 C:155 19.61 -5.84 C:135 16.97 -8.47 C:73 11.94 -9.93 C:79 17.00 -14.90 C:72 16.57 -16.23 C:75 16.07 -13.86 C:79 15.20 -16.52 C:106 14.70 -14.15 C:46 18.24 -6.26 C:49 15.72 -7.74 C:84 18.24 -7.74 C:43 14.46 -9.93 C:43 13.20 -10.65 C:35 14.46 -8.47 33 1 -1 34 2 -2 35 3 -1 4 24 2 36 5 -2 37 6 -2 7 13 1 26 8 -2 27 9 -1 28 10 -2 29 11 -2 12 16 1 12 25 2 30 13 -1 14 19 1 14 26 1 15 18 1 15 32 1 16 35 1 17 22 1 17 24 1 18 33 1 19 37 1 20 21 1 36 20 -1 31 21 -1 22 34 1 23 30 1 23 31 1 24 32 1 25 33 1 25 34 1 26 36 1 27 28 1 27 29 1 28 30 1 29 31 1 32 34 1 33 37 1 35 36 1 35 37 1', 'C26H40O8', 480.297, 'P', 'hca04_1007_4', 813, '', '', '1', 1, NULL, NULL),
(269, 'Rubescensin M', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:9]28[CH2:11][CH2:12][CH:13]1[C:15](=[CH2:16])[CH2:17]O[C@@:14]1([H])[C:8]2=[CH:7][CH2:6][C@:5]9([H])[C@@:4]([CH3:19])([CH2:18]O[CH:120]3O[C@:107]6(O)[C@@H:106](O)[C@:105]4([H])[C@@:104]([CH3:119])([CH3:118])[CH2:103][CH2:102][C@H:101](O)[C@:110]34[C@:109]5([H])[CH2:111][CH2:112][C@H:113]7[C:116](=[CH2:117])[C@@H:115](O)[C@:108]56[C@@H:114]7O)[C@H:3](O)[CH2:2][CH2:1][C@@:10]89[CH3:20]', '[H][C@@]28CCC1C(=C)CO[C@@]1([H])C2=CC[C@]9([H])[C@@](C)(COC3O[C@]6(O)[C@@H](O)[C@]4([H])[C@@](C)(C)CC[C@H](O)[C@]34[C@]5([H])CC[C@H]7C(=C)[C@@H](O)[C@]56[C@@H]7O)[C@H](O)CC[C@@]89C', '[H][C@@:51]28[CH2:23][CH2:28][CH:45]1[C:154](=[CH2:69])[CH2:104]O[C@@:84]1([H])[C:134]2=[CH:131][CH2:24][C@:43]9([H])[C@@:42]([CH3:13])([CH2:72]O[CH:102]3O[C@:102]6(O)[C@@H:72](O)[C@:57]4([H])[C@@:34]([CH3:22])([CH3:34])[CH2:39][CH2:31][C@H:76](O)[C@:44]34[C@:45]5([H])[CH2:22][CH2:34][C@H:46]7[C:161](=[CH2:109])[C@@H:73](O)[C@:52]56[C@@H:76]7O)[C@H:73](O)[CH2:29][CH2:38][C@@:35]89[CH3:15]', '54 62 H 16.70 -8.34 H 19.08 -8.29 H 15.52 -10.29 H 14.47 -13.02 H 12.50 -17.01 C:16 20.76 -4.30 C:117 18.58 -12.58 C:118 10.55 -17.67 C:119 11.80 -17.93 C:19 15.27 -11.11 C:20 15.52 -6.70 O 11.96 -10.10 O 11.10 -12.44 O 16.96 -16.15 O 17.53 -14.42 O 13.74 -17.95 O 16.06 -16.58 C:7 17.88 -9.42 C:102 9.96 -14.58 C:2 13.13 -8.08 C:112 14.72 -11.59 C:12 17.88 -5.36 C:6 16.70 -10.09 C:17 21.14 -6.70 C:103 9.95 -16.00 C:11 16.70 -5.99 C:111 13.54 -12.35 C:1 14.30 -7.37 C:18 13.32 -11.02 O 12.04 -11.23 O 20.35 -7.79 O 13.61 -15.22 C:15 20.35 -5.61 C:116 17.19 -12.93 C:8 17.88 -8.08 C:3 13.13 -9.42 C:101 11.14 -13.83 C:115 16.06 -15.08 C:114 15.96 -13.68 C:113 15.96 -12.27 C:106 13.69 -16.55 C:13 19.08 -5.99 C:120 12.36 -12.91 C:104 11.24 -16.64 C:9 16.70 -7.37 C:14 19.08 -7.37 C:5 15.52 -9.42 C:109 13.59 -13.76 C:105 12.40 -15.91 C:4 14.30 -10.09 C:10 15.52 -8.08 C:107 14.83 -15.83 C:110 12.40 -14.50 C:108 14.82 -14.42 45 1 -1 46 2 -2 47 3 -1 48 4 -1 49 5 -1 6 33 2 7 34 2 44 8 -1 44 9 -2 50 10 -2 51 11 -2 36 12 -2 37 13 -2 38 14 -1 39 15 -1 41 16 -1 52 17 -1 18 23 1 18 35 2 19 25 1 19 37 1 20 28 1 20 36 1 21 27 1 21 40 1 22 26 1 22 42 1 23 47 1 24 31 1 24 33 1 25 44 1 26 45 1 27 48 1 28 51 1 29 30 1 50 29 -1 30 43 1 31 46 1 32 43 1 52 32 -2 33 42 1 34 38 1 40 34 -1 35 45 1 35 46 1 36 50 1 37 53 1 54 38 -1 39 40 1 39 54 1 41 49 1 41 52 1 42 46 1 53 43 -2 44 49 1 45 51 1 47 50 1 47 51 1 48 53 1 48 54 1 49 53 1 52 54 1', '54 62 H 16.70 -8.34 H 19.08 -8.29 H 15.52 -10.29 H 14.47 -13.02 H 12.50 -17.01 C 20.76 -4.30 C 18.58 -12.58 C 10.55 -17.67 C 11.80 -17.93 C 15.27 -11.11 C 15.52 -6.70 O 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-8.08 C:102 14.83 -15.83 C:44 12.40 -14.50 C:52 14.82 -14.42 45 1 -1 46 2 -2 47 3 -1 48 4 -1 49 5 -1 6 33 2 7 34 2 44 8 -1 44 9 -2 50 10 -2 51 11 -2 36 12 -2 37 13 -2 38 14 -1 39 15 -1 41 16 -1 52 17 -1 18 23 1 18 35 2 19 25 1 19 37 1 20 28 1 20 36 1 21 27 1 21 40 1 22 26 1 22 42 1 23 47 1 24 31 1 24 33 1 25 44 1 26 45 1 27 48 1 28 51 1 29 30 1 50 29 -1 30 43 1 31 46 1 32 43 1 52 32 -2 33 42 1 34 38 1 40 34 -1 35 45 1 35 46 1 36 50 1 37 53 1 54 38 -1 39 40 1 39 54 1 41 49 1 41 52 1 42 46 1 53 43 -2 44 49 1 45 51 1 47 50 1 47 51 1 48 53 1 48 54 1 49 53 1 52 54 1', 'C40H58O9', 682.462, 'P', 'hca04_1007_5', 813, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(296, '11,12,16,17-tetrahydroxy-7,10-(epoxymethano)abiet-8,-11,13-triene-20-one', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]12[CH2:6][CH:7]4O[C:20](=O)[C@@:10]1([CH2:1][CH2:2][CH2:3][C@@:4]2([CH3:19])[CH3:18])[c:9]3[c:11](O)[c:12](O)[c:13]([CH:15]([CH2:17]O)[CH2:16]O)[cH:14][c:8]34', '[H][C@@]12CC4OC(=O)[C@@]1(CCC[C@@]2(C)C)c3c(O)c(O)c(C(CO)CO)cc34', '[H][C@@:47]12[CH2:30][CH:78]4O[C:177](=O)[C@@:50]1([CH2:29][CH2:20][CH2:43][C@@:36]2([CH3:22])[CH3:30])[c:128]3[c:149](O)[c:150](O)[c:139]([CH:29]([CH2:71]O)[CH2:69]O)[cH:118][c:136]34', '27 30 H 13.72 -14.45 C:18 13.46 -15.31 C:19 11.44 -15.21 O 12.51 -9.98 O 19.85 -7.15 O 21.06 -9.23 O 16.18 -7.89 O 13.77 -9.23 C:14 17.41 -11.40 C:2 11.25 -12.12 C:16 18.64 -7.85 C:17 19.87 -9.96 C:3 11.25 -13.54 C:1 12.47 -11.40 C:6 14.95 -14.24 O 14.97 -12.84 C:20 13.72 -10.68 C:12 16.18 -9.30 C:11 14.95 -9.96 C:13 17.41 -9.96 C:8 16.18 -12.12 C:9 14.95 -11.40 C:15 18.64 -9.30 C:7 16.18 -13.54 C:4 12.47 -14.24 C:5 13.72 -13.54 C:10 13.72 -12.12 26 1 -2 25 2 -2 25 3 -1 4 17 2 5 11 1 6 12 1 7 18 1 8 19 1 9 20 2 9 21 1 10 13 1 10 14 1 11 23 1 12 23 1 13 25 1 14 27 1 15 24 1 15 26 1 16 17 1 16 24 1 27 17 -1 18 19 2 18 20 1 19 22 1 20 23 1 21 22 2 21 24 1 22 27 1 25 26 1 26 27 1', '27 30 H 13.72 -14.45 C 13.46 -15.31 C 11.44 -15.21 O 12.51 -9.98 O 19.85 -7.15 O 21.06 -9.23 O 16.18 -7.89 O 13.77 -9.23 C 17.41 -11.40 C 11.25 -12.12 C 18.64 -7.85 C 19.87 -9.96 C 11.25 -13.54 C 12.47 -11.40 C 14.95 -14.24 O 14.97 -12.84 C 13.72 -10.68 C 16.18 -9.30 C 14.95 -9.96 C 17.41 -9.96 C 16.18 -12.12 C 14.95 -11.40 C 18.64 -9.30 C 16.18 -13.54 C 12.47 -14.24 C 13.72 -13.54 C 13.72 -12.12 26 1 -2 25 2 -2 25 3 -1 4 17 2 5 11 1 6 12 1 7 18 1 8 19 1 9 20 2 9 21 1 10 13 1 10 14 1 11 23 1 12 23 1 13 25 1 14 27 1 15 24 1 15 26 1 16 17 1 16 24 1 27 17 -1 18 19 2 18 20 1 19 22 1 20 23 1 21 22 2 21 24 1 22 27 1 25 26 1 26 27 1', '27 30 H 13.72 -14.45 C:30 13.46 -15.31 C:22 11.44 -15.21 O 12.51 -9.98 O 19.85 -7.15 O 21.06 -9.23 O 16.18 -7.89 O 13.77 -9.23 C:118 17.41 -11.40 C:20 11.25 -12.12 C:69 18.64 -7.85 C:71 19.87 -9.96 C:43 11.25 -13.54 C:29 12.47 -11.40 C:30 14.95 -14.24 O 14.97 -12.84 C:177 13.72 -10.68 C:150 16.18 -9.30 C:149 14.95 -9.96 C:139 17.41 -9.96 C:136 16.18 -12.12 C:128 14.95 -11.40 C:29 18.64 -9.30 C:78 16.18 -13.54 C:36 12.47 -14.24 C:47 13.72 -13.54 C:50 13.72 -12.12 26 1 -2 25 2 -2 25 3 -1 4 17 2 5 11 1 6 12 1 7 18 1 8 19 1 9 20 2 9 21 1 10 13 1 10 14 1 11 23 1 12 23 1 13 25 1 14 27 1 15 24 1 15 26 1 16 17 1 16 24 1 27 17 -1 18 19 2 18 20 1 19 22 1 20 23 1 21 22 2 21 24 1 22 27 1 25 26 1 26 27 1', 'C20H26O6', 362.218, 'A', 'np02_1266_6', 904, '', '', '1', 1, NULL, NULL),
(297, 'Methyl 13b-ethoxy-7a-hydaoxyabiet-8(14)-enoate (methyl[1a-(1a,4ab,4ba,7b,9a,10aa)]-1,2,3,4,4a,4b,5,6', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][C@@H:7](O)[C:8]1=[CH:14][C@@:13](O[CH2:13001][CH3:13002])([CH:15]([CH3:17])[CH3:16])[CH2:12][CH2:11][CH:9]1[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[C:18](=O)O[CH3:18001]', '[H][C@@]23C[C@@H](O)C1=C[C@@](OCC)(C(C)C)CCC1[C@@]2(C)CCC[C@@]3(C)C(=O)OC', '[H][C@@:42]23[CH2:32][C@@H:73](O)[C:145]1=[CH:130][C@@:75](O[CH2:57][CH3:16])([CH:33]([CH3:18])[CH3:16])[CH2:27][CH2:18][CH:47]1[C@@:38]2([CH3:14])[CH2:38][CH2:17][CH2:37][C@@:47]3([CH3:17])[C:179](=O)O[CH3:52]', '28 30 H 13.72 -12.84 C:13002 14.98 -6.98 C:18001 13.97 -16.07 C:16 18.64 -6.23 C:17 19.87 -8.34 C:19 11.46 -13.60 C:20 13.72 -9.06 O 14.83 -13.44 O 17.39 -12.63 C:14 17.41 -9.78 C:13001 16.19 -6.26 C:2 11.27 -10.51 C:11 14.95 -8.34 C:3 11.27 -11.93 C:1 12.48 -9.78 C:12 16.18 -7.67 C:6 14.95 -12.63 O 13.03 -15.03 O 17.41 -6.94 C:18 13.46 -13.70 C:8 16.18 -10.51 C:15 18.64 -7.67 C:7 16.18 -11.93 C:9 14.95 -9.78 C:4 12.48 -12.63 C:5 13.72 -11.93 C:10 13.72 -10.51 C:13 17.41 -8.34 26 1 -2 2 11 1 3 18 1 4 22 1 5 22 1 25 6 -1 27 7 -1 8 20 2 23 9 -2 10 21 2 10 28 1 11 19 1 12 14 1 12 15 1 13 16 1 13 24 1 14 25 1 15 27 1 16 28 1 17 23 1 17 26 1 18 20 1 28 19 -1 25 20 -2 21 23 1 21 24 1 22 28 1 24 27 1 25 26 1 26 27 1', '28 30 H 13.72 -12.84 C 14.98 -6.98 C 13.97 -16.07 C 18.64 -6.23 C 19.87 -8.34 C 11.46 -13.60 C 13.72 -9.06 O 14.83 -13.44 O 17.39 -12.63 C 17.41 -9.78 C 16.19 -6.26 C 11.27 -10.51 C 14.95 -8.34 C 11.27 -11.93 C 12.48 -9.78 C 16.18 -7.67 C 14.95 -12.63 O 13.03 -15.03 O 17.41 -6.94 C 13.46 -13.70 C 16.18 -10.51 C 18.64 -7.67 C 16.18 -11.93 C 14.95 -9.78 C 12.48 -12.63 C 13.72 -11.93 C 13.72 -10.51 C 17.41 -8.34 26 1 -2 2 11 1 3 18 1 4 22 1 5 22 1 25 6 -1 27 7 -1 8 20 2 23 9 -2 10 21 2 10 28 1 11 19 1 12 14 1 12 15 1 13 16 1 13 24 1 14 25 1 15 27 1 16 28 1 17 23 1 17 26 1 18 20 1 28 19 -1 25 20 -2 21 23 1 21 24 1 22 28 1 24 27 1 25 26 1 26 27 1', '28 30 H 13.72 -12.84 C:16 14.98 -6.98 C:52 13.97 -16.07 C:16 18.64 -6.23 C:18 19.87 -8.34 C:17 11.46 -13.60 C:14 13.72 -9.06 O 14.83 -13.44 O 17.39 -12.63 C:130 17.41 -9.78 C:57 16.19 -6.26 C:17 11.27 -10.51 C:18 14.95 -8.34 C:37 11.27 -11.93 C:38 12.48 -9.78 C:27 16.18 -7.67 C:32 14.95 -12.63 O 13.03 -15.03 O 17.41 -6.94 C:179 13.46 -13.70 C:145 16.18 -10.51 C:33 18.64 -7.67 C:73 16.18 -11.93 C:47 14.95 -9.78 C:47 12.48 -12.63 C:42 13.72 -11.93 C:38 13.72 -10.51 C:75 17.41 -8.34 26 1 -2 2 11 1 3 18 1 4 22 1 5 22 1 25 6 -1 27 7 -1 8 20 2 23 9 -2 10 21 2 10 28 1 11 19 1 12 14 1 12 15 1 13 16 1 13 24 1 14 25 1 15 27 1 16 28 1 17 23 1 17 26 1 18 20 1 28 19 -1 25 20 -2 21 23 1 21 24 1 22 28 1 24 27 1 25 26 1 26 27 1', 'C23H38O4', 378.252, 'C', 'np02_1530_3a', 1819, '', '', '1', 1, NULL, NULL),
(298, 'Methyl 13r-ethoxy-7r-hydroxyrbiet-8(14)-enorte (methyl[1R-(1r,4rb,4br,7b,9r,10rr)]-1,2,3,4,4r,4b,5,6', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][C@@H:7](O)[C:8]1=[CH:14][C@:13](O[CH2:13001][CH3:13002])([CH:15]([CH3:17])[CH3:16])[CH2:12][CH2:11][CH:9]1[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[C:18](=O)O[CH3:18001]', '[H][C@@]23C[C@@H](O)C1=C[C@](OCC)(C(C)C)CCC1[C@@]2(C)CCC[C@@]3(C)C(=O)OC', '[H][C@@:42]23[CH2:32][C@@H:73](O)[C:143]1=[CH:132][C@:76](O[CH2:57][CH3:17])([CH:35]([CH3:17])[CH3:16])[CH2:27][CH2:18][CH:47]1[C@@:39]2([CH3:15])[CH2:38][CH2:18][CH2:37][C@@:46]3([CH3:17])[C:179](=O)O[CH3:52]', '28 30 H 13.72 -12.84 C:13002 14.98 -6.98 C:18001 13.97 -16.07 C:16 18.64 -6.23 C:17 19.87 -8.34 C:19 11.46 -13.60 C:20 13.72 -9.06 O 14.83 -13.44 O 17.39 -12.63 C:14 17.41 -9.78 C:13001 16.19 -6.26 C:2 11.27 -10.51 C:11 14.95 -8.34 C:3 11.27 -11.93 C:1 12.48 -9.78 C:12 16.18 -7.67 C:6 14.95 -12.63 O 13.03 -15.03 O 17.41 -6.94 C:18 13.46 -13.70 C:8 16.18 -10.51 C:15 18.64 -7.67 C:7 16.18 -11.93 C:9 14.95 -9.78 C:4 12.48 -12.63 C:5 13.72 -11.93 C:10 13.72 -10.51 C:13 17.41 -8.34 26 1 -2 2 11 1 3 18 1 4 22 1 5 22 1 25 6 -1 27 7 -1 8 20 2 23 9 -2 10 21 2 10 28 1 11 19 1 12 14 1 12 15 1 13 16 1 13 24 1 14 25 1 15 27 1 16 28 1 17 23 1 17 26 1 18 20 1 28 19 -2 25 20 -2 21 23 1 21 24 1 22 28 1 24 27 1 25 26 1 26 27 1', '28 30 H 13.72 -12.84 C 14.98 -6.98 C 13.97 -16.07 C 18.64 -6.23 C 19.87 -8.34 C 11.46 -13.60 C 13.72 -9.06 O 14.83 -13.44 O 17.39 -12.63 C 17.41 -9.78 C 16.19 -6.26 C 11.27 -10.51 C 14.95 -8.34 C 11.27 -11.93 C 12.48 -9.78 C 16.18 -7.67 C 14.95 -12.63 O 13.03 -15.03 O 17.41 -6.94 C 13.46 -13.70 C 16.18 -10.51 C 18.64 -7.67 C 16.18 -11.93 C 14.95 -9.78 C 12.48 -12.63 C 13.72 -11.93 C 13.72 -10.51 C 17.41 -8.34 26 1 -2 2 11 1 3 18 1 4 22 1 5 22 1 25 6 -1 27 7 -1 8 20 2 23 9 -2 10 21 2 10 28 1 11 19 1 12 14 1 12 15 1 13 16 1 13 24 1 14 25 1 15 27 1 16 28 1 17 23 1 17 26 1 18 20 1 28 19 -2 25 20 -2 21 23 1 21 24 1 22 28 1 24 27 1 25 26 1 26 27 1', '28 30 H 13.72 -12.84 C:17 14.98 -6.98 C:52 13.97 -16.07 C:16 18.64 -6.23 C:17 19.87 -8.34 C:17 11.46 -13.60 C:15 13.72 -9.06 O 14.83 -13.44 O 17.39 -12.63 C:132 17.41 -9.78 C:57 16.19 -6.26 C:18 11.27 -10.51 C:18 14.95 -8.34 C:37 11.27 -11.93 C:38 12.48 -9.78 C:27 16.18 -7.67 C:32 14.95 -12.63 O 13.03 -15.03 O 17.41 -6.94 C:179 13.46 -13.70 C:143 16.18 -10.51 C:35 18.64 -7.67 C:73 16.18 -11.93 C:47 14.95 -9.78 C:46 12.48 -12.63 C:42 13.72 -11.93 C:39 13.72 -10.51 C:76 17.41 -8.34 26 1 -2 2 11 1 3 18 1 4 22 1 5 22 1 25 6 -1 27 7 -1 8 20 2 23 9 -2 10 21 2 10 28 1 11 19 1 12 14 1 12 15 1 13 16 1 13 24 1 14 25 1 15 27 1 16 28 1 17 23 1 17 26 1 18 20 1 28 19 -2 25 20 -2 21 23 1 21 24 1 22 28 1 24 27 1 25 26 1 26 27 1', 'C23H38O4', 378.252, 'C', 'np02_1530_3b', 1819, '', '', '1', 1, NULL, NULL),
(299, 'Methyl 7r-hydroperoxy-13r-hydroxyabiet-8(14)-enoate', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][C@@H:7](O)[C:8]1=[CH:14][C@:13](O)([CH:15]([CH3:17])[CH3:16])[CH2:12][CH2:11][CH:9]1[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[C:18](=O)O[CH3:18001]', '[H][C@@]23C[C@@H](O)C1=C[C@](O)(C(C)C)CCC1[C@@]2(C)CCC[C@@]3(C)C(=O)OC', '[H][C@@:42]23[CH2:32][C@@H:72](O)[C:141]1=[CH:133][C@:72](O)([CH:36]([CH3:17])[CH3:17])[CH2:32][CH2:18][CH:46]1[C@@:38]2([CH3:14])[CH2:38][CH2:18][CH2:37][C@@:47]3([CH3:17])[C:179](=O)O[CH3:52]', '26 28 H 13.71 -12.83 C:18001 13.96 -16.06 C:16 18.63 -6.23 C:17 19.86 -8.34 C:19 11.44 -13.59 C:20 13.71 -9.06 O 14.82 -13.43 O 17.38 -12.63 O 17.40 -6.94 C:14 17.40 -9.78 C:2 11.25 -10.51 C:11 14.94 -8.34 C:3 11.25 -11.92 C:1 12.47 -9.78 C:12 16.17 -7.67 C:6 14.94 -12.62 O 13.02 -15.02 C:18 13.45 -13.69 C:8 16.17 -10.51 C:15 18.63 -7.67 C:7 16.17 -11.92 C:9 14.94 -9.78 C:4 12.47 -12.62 C:5 13.71 -11.92 C:13 17.40 -8.34 C:10 13.71 -10.51 24 1 -2 2 17 1 3 20 1 4 20 1 23 5 -1 26 6 -1 7 18 2 21 8 -2 25 9 -2 10 19 2 10 25 1 11 13 1 11 14 1 12 15 1 12 22 1 13 23 1 14 26 1 15 25 1 16 21 1 16 24 1 17 18 1 23 18 -2 19 21 1 19 22 1 20 25 1 22 26 1 23 24 1 24 26 1', '26 28 H 13.71 -12.83 C 13.96 -16.06 C 18.63 -6.23 C 19.86 -8.34 C 11.44 -13.59 C 13.71 -9.06 O 14.82 -13.43 O 17.38 -12.63 O 17.40 -6.94 C 17.40 -9.78 C 11.25 -10.51 C 14.94 -8.34 C 11.25 -11.92 C 12.47 -9.78 C 16.17 -7.67 C 14.94 -12.62 O 13.02 -15.02 C 13.45 -13.69 C 16.17 -10.51 C 18.63 -7.67 C 16.17 -11.92 C 14.94 -9.78 C 12.47 -12.62 C 13.71 -11.92 C 17.40 -8.34 C 13.71 -10.51 24 1 -2 2 17 1 3 20 1 4 20 1 23 5 -1 26 6 -1 7 18 2 21 8 -2 25 9 -2 10 19 2 10 25 1 11 13 1 11 14 1 12 15 1 12 22 1 13 23 1 14 26 1 15 25 1 16 21 1 16 24 1 17 18 1 23 18 -2 19 21 1 19 22 1 20 25 1 22 26 1 23 24 1 24 26 1', '26 28 H 13.71 -12.83 C:52 13.96 -16.06 C:17 18.63 -6.23 C:17 19.86 -8.34 C:17 11.44 -13.59 C:14 13.71 -9.06 O 14.82 -13.43 O 17.38 -12.63 O 17.40 -6.94 C:133 17.40 -9.78 C:18 11.25 -10.51 C:18 14.94 -8.34 C:37 11.25 -11.92 C:38 12.47 -9.78 C:32 16.17 -7.67 C:32 14.94 -12.62 O 13.02 -15.02 C:179 13.45 -13.69 C:141 16.17 -10.51 C:36 18.63 -7.67 C:72 16.17 -11.92 C:46 14.94 -9.78 C:47 12.47 -12.62 C:42 13.71 -11.92 C:72 17.40 -8.34 C:38 13.71 -10.51 24 1 -2 2 17 1 3 20 1 4 20 1 23 5 -1 26 6 -1 7 18 2 21 8 -2 25 9 -2 10 19 2 10 25 1 11 13 1 11 14 1 12 15 1 12 22 1 13 23 1 14 26 1 15 25 1 16 21 1 16 24 1 17 18 1 23 18 -2 19 21 1 19 22 1 20 25 1 22 26 1 23 24 1 24 26 1', 'C21H34O4', 350.23, 'C', 'np02_1530_5', 1819, '', '', '1', 1, NULL, NULL),
(300, 'Methyl 12-oxoabietate (methyl [1a-(1a,4ab,4ba,10aa)]-1,2,3,4,4a,4b,5,6,10,10a-decahydao-6-oxo-1,4a-d', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][CH:7]=[C:8]1[CH:14]=[C:13]([CH:15]([CH3:17])[CH3:16])[C:12](=O)[CH2:11][CH:9]1[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[C:18](=O)O[CH3:18001]', '[H][C@@]23CC=C1C=C(C(C)C)C(=O)CC1[C@@]2(C)CCC[C@@]3(C)C(=O)OC', '[H][C@@:44]23[CH2:26][CH:132]=[C:134]1[CH:141]=[C:142]([CH:26]([CH3:22])[CH3:22])[C:200](=O)[CH2:37][CH:49]1[C@@:35]2([CH3:14])[CH2:38][CH2:18][CH2:37][C@@:46]3([CH3:17])[C:179](=O)O[CH3:52]', '25 27 H 13.72 -12.84 C:18001 13.97 -16.07 C:16 18.64 -6.23 C:17 19.87 -8.34 C:19 11.46 -13.60 C:20 13.72 -9.06 O 16.18 -6.27 O 14.83 -13.44 C:7 16.18 -11.93 C:14 17.41 -9.78 C:2 11.27 -10.51 C:6 14.95 -12.63 C:3 11.27 -11.93 C:1 12.49 -9.78 C:11 14.95 -8.34 O 13.03 -15.03 C:8 16.18 -10.51 C:12 16.18 -7.67 C:18 13.46 -13.70 C:13 17.41 -8.34 C:15 18.64 -7.67 C:9 14.95 -9.78 C:5 13.72 -11.93 C:4 12.49 -12.63 C:10 13.72 -10.51 23 1 -2 2 16 1 3 21 1 4 21 1 24 5 -1 25 6 -1 7 18 2 8 19 2 9 12 1 9 17 2 10 17 1 10 20 2 11 13 1 11 14 1 12 23 1 13 24 1 14 25 1 15 18 1 15 22 1 16 19 1 17 22 1 18 20 1 24 19 -2 20 21 1 22 25 1 23 24 1 23 25 1', '25 27 H 13.72 -12.84 C 13.97 -16.07 C 18.64 -6.23 C 19.87 -8.34 C 11.46 -13.60 C 13.72 -9.06 O 16.18 -6.27 O 14.83 -13.44 C 16.18 -11.93 C 17.41 -9.78 C 11.27 -10.51 C 14.95 -12.63 C 11.27 -11.93 C 12.49 -9.78 C 14.95 -8.34 O 13.03 -15.03 C 16.18 -10.51 C 16.18 -7.67 C 13.46 -13.70 C 17.41 -8.34 C 18.64 -7.67 C 14.95 -9.78 C 13.72 -11.93 C 12.49 -12.63 C 13.72 -10.51 23 1 -2 2 16 1 3 21 1 4 21 1 24 5 -1 25 6 -1 7 18 2 8 19 2 9 12 1 9 17 2 10 17 1 10 20 2 11 13 1 11 14 1 12 23 1 13 24 1 14 25 1 15 18 1 15 22 1 16 19 1 17 22 1 18 20 1 24 19 -2 20 21 1 22 25 1 23 24 1 23 25 1', '25 27 H 13.72 -12.84 C:52 13.97 -16.07 C:22 18.64 -6.23 C:22 19.87 -8.34 C:17 11.46 -13.60 C:14 13.72 -9.06 O 16.18 -6.27 O 14.83 -13.44 C:132 16.18 -11.93 C:141 17.41 -9.78 C:18 11.27 -10.51 C:26 14.95 -12.63 C:37 11.27 -11.93 C:38 12.49 -9.78 C:37 14.95 -8.34 O 13.03 -15.03 C:134 16.18 -10.51 C:200 16.18 -7.67 C:179 13.46 -13.70 C:142 17.41 -8.34 C:26 18.64 -7.67 C:49 14.95 -9.78 C:44 13.72 -11.93 C:46 12.49 -12.63 C:35 13.72 -10.51 23 1 -2 2 16 1 3 21 1 4 21 1 24 5 -1 25 6 -1 7 18 2 8 19 2 9 12 1 9 17 2 10 17 1 10 20 2 11 13 1 11 14 1 12 23 1 13 24 1 14 25 1 15 18 1 15 22 1 16 19 1 17 22 1 18 20 1 24 19 -2 20 21 1 22 25 1 23 24 1 23 25 1', 'C21H30O3', 330.231, 'C', 'np02_1530_6', 1819, '', '', '1', 1, NULL, NULL),
(301, '7a,13b-Dihydaoxyabiet-8(14)-enoic acid ([1a-(1a,4ab,-4ba,7b, 9a,10aa)]-1,2,3,4,4a,4b,5,6,7,9,10,10a-', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][C@@H:7](O)[C:8]1=[CH:14][C@@:13](O)([CH:15]([CH3:17])[CH3:16])[CH2:12][CH2:11][CH:9]1[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[C:18](=O)O', '[H][C@@]23C[C@@H](O)C1=C[C@@](O)(C(C)C)CCC1[C@@]2(C)CCC[C@@]3(C)C(=O)O', '[H][C@@:42]23[CH2:32][C@@H:73](O)[C:144]1=[CH:132][C@@:71](O)([CH:38]([CH3:17])[CH3:17])[CH2:29][CH2:18][CH:47]1[C@@:38]2([CH3:15])[CH2:38][CH2:18][CH2:37][C@@:47]3([CH3:17])[C:184](=O)O', '25 27 H 13.75 -13.36 C:16 18.66 -6.75 C:17 19.89 -8.86 C:19 11.47 -14.12 C:20 13.75 -9.58 O 14.86 -13.96 O 13.06 -15.55 O 17.41 -13.15 O 17.43 -7.46 C:14 17.43 -10.29 C:2 11.28 -11.02 C:11 14.98 -8.86 C:3 11.28 -12.44 C:1 12.50 -10.29 C:12 16.21 -8.19 C:6 14.98 -13.15 C:18 13.49 -14.22 C:8 16.21 -11.02 C:15 18.66 -8.19 C:7 16.21 -12.44 C:9 14.98 -10.29 C:5 13.75 -12.44 C:4 12.50 -13.15 C:10 13.75 -11.02 C:13 17.43 -8.86 22 1 -2 2 19 1 3 19 1 23 4 -1 24 5 -1 6 17 2 7 17 1 20 8 -2 25 9 -1 10 18 2 10 25 1 11 13 1 11 14 1 12 15 1 12 21 1 13 23 1 14 24 1 15 25 1 16 20 1 16 22 1 23 17 -2 18 20 1 18 21 1 19 25 1 21 24 1 22 23 1 22 24 1', '25 27 H 13.75 -13.36 C 18.66 -6.75 C 19.89 -8.86 C 11.47 -14.12 C 13.75 -9.58 O 14.86 -13.96 O 13.06 -15.55 O 17.41 -13.15 O 17.43 -7.46 C 17.43 -10.29 C 11.28 -11.02 C 14.98 -8.86 C 11.28 -12.44 C 12.50 -10.29 C 16.21 -8.19 C 14.98 -13.15 C 13.49 -14.22 C 16.21 -11.02 C 18.66 -8.19 C 16.21 -12.44 C 14.98 -10.29 C 13.75 -12.44 C 12.50 -13.15 C 13.75 -11.02 C 17.43 -8.86 22 1 -2 2 19 1 3 19 1 23 4 -1 24 5 -1 6 17 2 7 17 1 20 8 -2 25 9 -1 10 18 2 10 25 1 11 13 1 11 14 1 12 15 1 12 21 1 13 23 1 14 24 1 15 25 1 16 20 1 16 22 1 23 17 -2 18 20 1 18 21 1 19 25 1 21 24 1 22 23 1 22 24 1', '25 27 H 13.75 -13.36 C:17 18.66 -6.75 C:17 19.89 -8.86 C:17 11.47 -14.12 C:15 13.75 -9.58 O 14.86 -13.96 O 13.06 -15.55 O 17.41 -13.15 O 17.43 -7.46 C:132 17.43 -10.29 C:18 11.28 -11.02 C:18 14.98 -8.86 C:37 11.28 -12.44 C:38 12.50 -10.29 C:29 16.21 -8.19 C:32 14.98 -13.15 C:184 13.49 -14.22 C:144 16.21 -11.02 C:38 18.66 -8.19 C:73 16.21 -12.44 C:47 14.98 -10.29 C:42 13.75 -12.44 C:47 12.50 -13.15 C:38 13.75 -11.02 C:71 17.43 -8.86 22 1 -2 2 19 1 3 19 1 23 4 -1 24 5 -1 6 17 2 7 17 1 20 8 -2 25 9 -1 10 18 2 10 25 1 11 13 1 11 14 1 12 15 1 12 21 1 13 23 1 14 24 1 15 25 1 16 20 1 16 22 1 23 17 -2 18 20 1 18 21 1 19 25 1 21 24 1 22 23 1 22 24 1', 'C20H32O4', 336.22, 'C', 'np02_1530_9a', 1819, '', '', '1', 1, NULL, NULL),
(302, '7a,13a-Dihydaoxyabiet-8(14)-enoic acid ([1a-(1a,4ab,-4ba,7b,9a, 10aa)]-1,2,3,4,4a,4b,5,6,7,9,10,10a-', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][C@@H:7](O)[C:8]1=[CH:14][C@:13](O)([CH:15]([CH3:17])[CH3:16])[CH2:12][CH2:11][CH:9]1[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[C:18](=O)O', '[H][C@@]23C[C@@H](O)C1=C[C@](O)(C(C)C)CCC1[C@@]2(C)CCC[C@@]3(C)C(=O)O', '[H][C@@:42]23[CH2:32][C@@H:73](O)[C:143]1=[CH:131][C@:76](O)([CH:34]([CH3:17])[CH3:17])[CH2:26][CH2:18][CH:46]1[C@@:39]2([CH3:15])[CH2:38][CH2:18][CH2:37][C@@:47]3([CH3:17])[C:183](=O)O', '25 27 H 13.74 -13.36 C:16 18.65 -6.75 C:17 19.88 -8.86 C:19 11.47 -14.11 C:20 13.74 -9.58 O 14.85 -13.95 O 13.06 -15.54 O 17.40 -13.15 O 17.42 -7.46 C:14 17.42 -10.29 C:2 11.28 -11.02 C:11 14.97 -8.86 C:3 11.28 -12.44 C:1 12.50 -10.29 C:12 16.20 -8.19 C:6 14.97 -13.15 C:18 13.48 -14.21 C:8 16.20 -11.02 C:15 18.65 -8.19 C:7 16.20 -12.44 C:9 14.97 -10.29 C:5 13.74 -12.44 C:4 12.50 -13.15 C:10 13.74 -11.02 C:13 17.42 -8.86 22 1 -2 2 19 1 3 19 1 23 4 -1 24 5 -1 6 17 2 7 17 1 20 8 -2 25 9 -2 10 18 2 10 25 1 11 13 1 11 14 1 12 15 1 12 21 1 13 23 1 14 24 1 15 25 1 16 20 1 16 22 1 23 17 -2 18 20 1 18 21 1 19 25 1 21 24 1 22 23 1 22 24 1', '25 27 H 13.74 -13.36 C 18.65 -6.75 C 19.88 -8.86 C 11.47 -14.11 C 13.74 -9.58 O 14.85 -13.95 O 13.06 -15.54 O 17.40 -13.15 O 17.42 -7.46 C 17.42 -10.29 C 11.28 -11.02 C 14.97 -8.86 C 11.28 -12.44 C 12.50 -10.29 C 16.20 -8.19 C 14.97 -13.15 C 13.48 -14.21 C 16.20 -11.02 C 18.65 -8.19 C 16.20 -12.44 C 14.97 -10.29 C 13.74 -12.44 C 12.50 -13.15 C 13.74 -11.02 C 17.42 -8.86 22 1 -2 2 19 1 3 19 1 23 4 -1 24 5 -1 6 17 2 7 17 1 20 8 -2 25 9 -2 10 18 2 10 25 1 11 13 1 11 14 1 12 15 1 12 21 1 13 23 1 14 24 1 15 25 1 16 20 1 16 22 1 23 17 -2 18 20 1 18 21 1 19 25 1 21 24 1 22 23 1 22 24 1', '25 27 H 13.74 -13.36 C:17 18.65 -6.75 C:17 19.88 -8.86 C:17 11.47 -14.11 C:15 13.74 -9.58 O 14.85 -13.95 O 13.06 -15.54 O 17.40 -13.15 O 17.42 -7.46 C:131 17.42 -10.29 C:18 11.28 -11.02 C:18 14.97 -8.86 C:37 11.28 -12.44 C:38 12.50 -10.29 C:26 16.20 -8.19 C:32 14.97 -13.15 C:183 13.48 -14.21 C:143 16.20 -11.02 C:34 18.65 -8.19 C:73 16.20 -12.44 C:46 14.97 -10.29 C:42 13.74 -12.44 C:47 12.50 -13.15 C:39 13.74 -11.02 C:76 17.42 -8.86 22 1 -2 2 19 1 3 19 1 23 4 -1 24 5 -1 6 17 2 7 17 1 20 8 -2 25 9 -2 10 18 2 10 25 1 11 13 1 11 14 1 12 15 1 12 21 1 13 23 1 14 24 1 15 25 1 16 20 1 16 22 1 23 17 -2 18 20 1 18 21 1 19 25 1 21 24 1 22 23 1 22 24 1', 'C20H32O4', 336.22, 'C', 'np02_1530_9b', 1819, '', '', '1', 1, NULL, NULL),
(303, '7,15-Dihydaoxydehydaoabietic acid ([1a-(1a,4ab,10aa)]-1,2,3,4,4a,9,10,10a-octahydao-7-hydaoxy-1,4a-d', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][C@@H:7](O)[c:8]1[cH:14][c:13]([C:15]([CH3:17])([CH3:16])O)[cH:12][cH:11][c:9]1[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[C:18](=O)O', '[H][C@@]23C[C@@H](O)c1cc(C(C)(C)O)ccc1[C@@]2(C)CCC[C@@]3(C)C(=O)O', '[H][C@@:39]23[CH2:30][C@@H:68](O)[c:126]1[cH:125][c:147]([C:72]([CH3:32])([CH3:32])O)[cH:124][cH:124][c:148]1[C@@:34]2([CH3:24])[CH2:37][CH2:18][CH2:36][C@@:47]3([CH3:16])[C:183](=O)O', '25 27 H 13.73 -14.02 C:16 18.65 -7.41 C:17 19.88 -9.52 C:19 11.46 -14.78 C:20 13.73 -10.24 O 14.84 -14.62 O 13.04 -16.21 O 17.40 -13.81 O 19.88 -8.18 C:12 16.19 -8.85 C:11 14.96 -9.52 C:14 17.42 -10.96 C:2 11.27 -11.69 C:3 11.27 -13.11 C:1 12.49 -10.96 C:6 14.96 -13.81 C:18 13.47 -14.88 C:13 17.42 -9.52 C:8 16.19 -11.69 C:9 14.96 -10.96 C:7 16.19 -13.11 C:15 18.65 -8.85 C:4 12.49 -13.81 C:10 13.73 -11.69 C:5 13.73 -13.11 25 1 -2 2 22 1 3 22 1 23 4 -1 24 5 -1 6 17 2 7 17 1 21 8 -2 9 22 1 10 11 1 10 18 2 11 20 2 12 18 1 12 19 2 13 14 1 13 15 1 14 23 1 15 24 1 16 21 1 16 25 1 23 17 -2 18 22 1 19 20 1 19 21 1 20 24 1 23 25 1 24 25 1', '25 27 H 13.73 -14.02 C 18.65 -7.41 C 19.88 -9.52 C 11.46 -14.78 C 13.73 -10.24 O 14.84 -14.62 O 13.04 -16.21 O 17.40 -13.81 O 19.88 -8.18 C 16.19 -8.85 C 14.96 -9.52 C 17.42 -10.96 C 11.27 -11.69 C 11.27 -13.11 C 12.49 -10.96 C 14.96 -13.81 C 13.47 -14.88 C 17.42 -9.52 C 16.19 -11.69 C 14.96 -10.96 C 16.19 -13.11 C 18.65 -8.85 C 12.49 -13.81 C 13.73 -11.69 C 13.73 -13.11 25 1 -2 2 22 1 3 22 1 23 4 -1 24 5 -1 6 17 2 7 17 1 21 8 -2 9 22 1 10 11 1 10 18 2 11 20 2 12 18 1 12 19 2 13 14 1 13 15 1 14 23 1 15 24 1 16 21 1 16 25 1 23 17 -2 18 22 1 19 20 1 19 21 1 20 24 1 23 25 1 24 25 1', '25 27 H 13.73 -14.02 C:32 18.65 -7.41 C:32 19.88 -9.52 C:16 11.46 -14.78 C:24 13.73 -10.24 O 14.84 -14.62 O 13.04 -16.21 O 17.40 -13.81 O 19.88 -8.18 C:124 16.19 -8.85 C:124 14.96 -9.52 C:125 17.42 -10.96 C:18 11.27 -11.69 C:36 11.27 -13.11 C:37 12.49 -10.96 C:30 14.96 -13.81 C:183 13.47 -14.88 C:147 17.42 -9.52 C:126 16.19 -11.69 C:148 14.96 -10.96 C:68 16.19 -13.11 C:72 18.65 -8.85 C:47 12.49 -13.81 C:34 13.73 -11.69 C:39 13.73 -13.11 25 1 -2 2 22 1 3 22 1 23 4 -1 24 5 -1 6 17 2 7 17 1 21 8 -2 9 22 1 10 11 1 10 18 2 11 20 2 12 18 1 12 19 2 13 14 1 13 15 1 14 23 1 15 24 1 16 21 1 16 25 1 23 17 -2 18 22 1 19 20 1 19 21 1 20 24 1 23 25 1 24 25 1', 'C20H28O4', 332.22, 'C', 'np02_1530_10', 1819, '', '', '1', 1, NULL, NULL);
