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
(4834, 'Aegicerin ', '3b-hydroxy-13b:17-methyleneoxy-16-oxooleanane', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]56[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]24O[CH2:28][C@@:17]1([CH2:22][CH2:21][C@@:20]([CH3:30])([CH3:29])[CH2:19][C@:18]12[H])[C:16](=O)[CH2:15][C@@:14]34[CH3:27])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]6([CH3:24])[CH3:23]', '[H][C@@]56CC[C@]3(C)[C@]([H])(CC[C@]24OC[C@@]1(CC[C@@](C)(C)C[C@]12[H])C(=O)C[C@@]34C)[C@@]5(C)CC[C@H](O)[C@@]6(C)C', '[H][C@@:54]56[CH2:18][CH2:34][C@:43]3([CH3:19])[C@:50]([H])([CH2:19][CH2:32][C@:86]24O[CH2:75][C@@:56]1([CH2:25][CH2:35][C@@:32]([CH3:24])([CH3:33])[CH2:39][C@:55]12[H])[C:214](=O)[CH2:45][C@@:50]34[CH3:22])[C@@:37]5([CH3:15])[CH2:40][CH2:27][C@H:79](O)[C@@:39]6([CH3:16])[CH3:28]', '36 41 H 13.70 -11.89 H 14.97 -9.71 H 18.57 -7.90 C:29 20.59 -3.41 C:30 18.99 -3.40 C:23 13.20 -12.74 C:24 11.75 -12.69 C:25 13.70 -8.02 C:26 16.17 -8.02 C:27 17.39 -10.14 O 10.14 -11.58 O 21.00 -9.39 C:2 11.33 -9.42 C:1 12.51 -8.71 C:21 20.99 -5.24 C:6 14.94 -11.52 C:11 14.94 -7.33 C:7 16.16 -10.84 C:22 20.99 -6.65 C:12 16.16 -6.65 C:28 19.78 -5.92 C:15 18.57 -9.42 C:19 18.57 -5.24 O 17.37 -5.94 C:3 11.33 -10.84 C:16 19.78 -8.71 C:20 19.78 -4.53 C:4 12.51 -11.52 C:5 13.70 -10.84 C:9 14.94 -8.71 C:18 18.57 -6.65 C:10 13.70 -9.42 C:8 16.16 -9.42 C:14 17.37 -8.71 C:17 19.78 -7.33 C:13 17.37 -7.33 29 1 -2 30 2 -2 31 3 -1 27 4 -2 27 5 -1 28 6 -2 28 7 -1 32 8 -1 33 9 -1 34 10 -2 25 11 -1 12 26 2 13 14 1 13 25 1 14 32 1 15 19 1 15 27 1 16 18 1 16 29 1 17 20 1 17 30 1 18 33 1 19 35 1 20 36 1 21 24 1 35 21 -1 22 26 1 22 34 1 23 27 1 23 31 1 36 24 -1 25 28 1 26 35 1 28 29 1 29 32 1 30 32 1 30 33 1 31 35 1 31 36 1 33 34 1 34 36 1', '36 41 H 13.70 -11.89 H 14.97 -9.71 H 18.57 -7.90 C 20.59 -3.41 C 18.99 -3.40 C 13.20 -12.74 C 11.75 -12.69 C 13.70 -8.02 C 16.17 -8.02 C 17.39 -10.14 O 10.14 -11.58 O 21.00 -9.39 C 11.33 -9.42 C 12.51 -8.71 C 20.99 -5.24 C 14.94 -11.52 C 14.94 -7.33 C 16.16 -10.84 C 20.99 -6.65 C 16.16 -6.65 C 19.78 -5.92 C 18.57 -9.42 C 18.57 -5.24 O 17.37 -5.94 C 11.33 -10.84 C 19.78 -8.71 C 19.78 -4.53 C 12.51 -11.52 C 13.70 -10.84 C 14.94 -8.71 C 18.57 -6.65 C 13.70 -9.42 C 16.16 -9.42 C 17.37 -8.71 C 19.78 -7.33 C 17.37 -7.33 29 1 -2 30 2 -2 31 3 -1 27 4 -2 27 5 -1 28 6 -2 28 7 -1 32 8 -1 33 9 -1 34 10 -2 25 11 -1 12 26 2 13 14 1 13 25 1 14 32 1 15 19 1 15 27 1 16 18 1 16 29 1 17 20 1 17 30 1 18 33 1 19 35 1 20 36 1 21 24 1 35 21 -1 22 26 1 22 34 1 23 27 1 23 31 1 36 24 -1 25 28 1 26 35 1 28 29 1 29 32 1 30 32 1 30 33 1 31 35 1 31 36 1 33 34 1 34 36 1', '36 41 H 13.70 -11.89 H 14.97 -9.71 H 18.57 -7.90 C:33 20.59 -3.41 C:24 18.99 -3.40 C:28 13.20 -12.74 C:16 11.75 -12.69 C:15 13.70 -8.02 C:19 16.17 -8.02 C:22 17.39 -10.14 O 10.14 -11.58 O 21.00 -9.39 C:27 11.33 -9.42 C:40 12.51 -8.71 C:35 20.99 -5.24 C:18 14.94 -11.52 C:19 14.94 -7.33 C:34 16.16 -10.84 C:25 20.99 -6.65 C:32 16.16 -6.65 C:75 19.78 -5.92 C:45 18.57 -9.42 C:39 18.57 -5.24 O 17.37 -5.94 C:79 11.33 -10.84 C:214 19.78 -8.71 C:32 19.78 -4.53 C:39 12.51 -11.52 C:54 13.70 -10.84 C:50 14.94 -8.71 C:55 18.57 -6.65 C:37 13.70 -9.42 C:43 16.16 -9.42 C:50 17.37 -8.71 C:56 19.78 -7.33 C:86 17.37 -7.33 29 1 -2 30 2 -2 31 3 -1 27 4 -2 27 5 -1 28 6 -2 28 7 -1 32 8 -1 33 9 -1 34 10 -2 25 11 -1 12 26 2 13 14 1 13 25 1 14 32 1 15 19 1 15 27 1 16 18 1 16 29 1 17 20 1 17 30 1 18 33 1 19 35 1 20 36 1 21 24 1 35 21 -1 22 26 1 22 34 1 23 27 1 23 31 1 36 24 -1 25 28 1 26 35 1 28 29 1 29 32 1 30 32 1 30 33 1 31 35 1 31 36 1 33 34 1 34 36 1', 'C30H48O3', 456.343, 'C', 'ph_62_573_2', 1399, '', '', '1', 1, NULL, NULL),
(4835, 'Protoprimulagenin', '3b,16a-dihydroxy-13b:17methyleneoxyoleanane', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]56[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]24O[CH2:28][C@@:17]1([CH2:22][CH2:21][C@:20]([CH3:29])([CH3:30])[CH2:19][C@:18]12[H])[C@H:16](O)[CH2:15][C@@:14]34[CH3:27])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]6([CH3:23])[CH3:24]', '[H][C@@]56CC[C@]3(C)[C@]([H])(CC[C@]24OC[C@@]1(CC[C@](C)(C)C[C@]12[H])[C@H](O)C[C@@]34C)[C@@]5(C)CC[C@H](O)[C@]6(C)C', '[H][C@@:55]56[CH2:18][CH2:31][C@:42]3([CH3:18])[C@:50]([H])([CH2:19][CH2:34][C@:86]24O[CH2:78][C@@:44]1([CH2:32][CH2:37][C@:32]([CH3:33])([CH3:24])[CH2:39][C@:51]12[H])[C@H:77](O)[CH2:37][C@@:44]34[CH3:19])[C@@:37]5([CH3:15])[CH2:39][CH2:27][C@H:79](O)[C@:39]6([CH3:28])[CH3:16]', '36 41 H 13.70 -11.89 H 14.97 -9.71 H 18.57 -7.90 C:30 18.99 -3.40 C:29 20.59 -3.41 C:24 11.75 -12.69 C:23 13.20 -12.74 C:25 13.70 -8.02 C:26 16.17 -8.02 C:27 17.39 -10.14 O 21.00 -9.39 O 10.14 -11.58 C:2 11.33 -9.42 C:21 20.99 -5.24 C:1 12.51 -8.71 C:6 14.94 -11.52 C:11 14.94 -7.33 C:7 16.16 -10.84 C:22 20.99 -6.65 C:12 16.16 -6.65 C:28 19.78 -5.92 C:15 18.57 -9.42 C:19 18.57 -5.24 O 17.37 -5.94 C:16 19.78 -8.71 C:3 11.33 -10.84 C:20 19.78 -4.53 C:4 12.51 -11.52 C:5 13.70 -10.84 C:9 14.94 -8.71 C:18 18.57 -6.65 C:10 13.70 -9.42 C:8 16.16 -9.42 C:14 17.37 -8.71 C:17 19.78 -7.33 C:13 17.37 -7.33 29 1 -2 30 2 -2 31 3 -1 27 4 -1 27 5 -2 28 6 -1 28 7 -2 32 8 -1 33 9 -1 34 10 -2 25 11 -2 26 12 -1 13 15 1 13 26 1 14 19 1 14 27 1 15 32 1 16 18 1 16 29 1 17 20 1 17 30 1 18 33 1 19 35 1 20 36 1 21 24 1 35 21 -1 22 25 1 22 34 1 23 27 1 23 31 1 36 24 -1 25 35 1 26 28 1 28 29 1 29 32 1 30 32 1 30 33 1 31 35 1 31 36 1 33 34 1 34 36 1', '36 41 H 13.70 -11.89 H 14.97 -9.71 H 18.57 -7.90 C 18.99 -3.40 C 20.59 -3.41 C 11.75 -12.69 C 13.20 -12.74 C 13.70 -8.02 C 16.17 -8.02 C 17.39 -10.14 O 21.00 -9.39 O 10.14 -11.58 C 11.33 -9.42 C 20.99 -5.24 C 12.51 -8.71 C 14.94 -11.52 C 14.94 -7.33 C 16.16 -10.84 C 20.99 -6.65 C 16.16 -6.65 C 19.78 -5.92 C 18.57 -9.42 C 18.57 -5.24 O 17.37 -5.94 C 19.78 -8.71 C 11.33 -10.84 C 19.78 -4.53 C 12.51 -11.52 C 13.70 -10.84 C 14.94 -8.71 C 18.57 -6.65 C 13.70 -9.42 C 16.16 -9.42 C 17.37 -8.71 C 19.78 -7.33 C 17.37 -7.33 29 1 -2 30 2 -2 31 3 -1 27 4 -1 27 5 -2 28 6 -1 28 7 -2 32 8 -1 33 9 -1 34 10 -2 25 11 -2 26 12 -1 13 15 1 13 26 1 14 19 1 14 27 1 15 32 1 16 18 1 16 29 1 17 20 1 17 30 1 18 33 1 19 35 1 20 36 1 21 24 1 35 21 -1 22 25 1 22 34 1 23 27 1 23 31 1 36 24 -1 25 35 1 26 28 1 28 29 1 29 32 1 30 32 1 30 33 1 31 35 1 31 36 1 33 34 1 34 36 1', '36 41 H 13.70 -11.89 H 14.97 -9.71 H 18.57 -7.90 C:24 18.99 -3.40 C:33 20.59 -3.41 C:16 11.75 -12.69 C:28 13.20 -12.74 C:15 13.70 -8.02 C:18 16.17 -8.02 C:19 17.39 -10.14 O 21.00 -9.39 O 10.14 -11.58 C:27 11.33 -9.42 C:37 20.99 -5.24 C:39 12.51 -8.71 C:18 14.94 -11.52 C:19 14.94 -7.33 C:31 16.16 -10.84 C:32 20.99 -6.65 C:34 16.16 -6.65 C:78 19.78 -5.92 C:37 18.57 -9.42 C:39 18.57 -5.24 O 17.37 -5.94 C:77 19.78 -8.71 C:79 11.33 -10.84 C:32 19.78 -4.53 C:39 12.51 -11.52 C:55 13.70 -10.84 C:50 14.94 -8.71 C:51 18.57 -6.65 C:37 13.70 -9.42 C:42 16.16 -9.42 C:44 17.37 -8.71 C:44 19.78 -7.33 C:86 17.37 -7.33 29 1 -2 30 2 -2 31 3 -1 27 4 -1 27 5 -2 28 6 -1 28 7 -2 32 8 -1 33 9 -1 34 10 -2 25 11 -2 26 12 -1 13 15 1 13 26 1 14 19 1 14 27 1 15 32 1 16 18 1 16 29 1 17 20 1 17 30 1 18 33 1 19 35 1 20 36 1 21 24 1 35 21 -1 22 25 1 22 34 1 23 27 1 23 31 1 36 24 -1 25 35 1 26 28 1 28 29 1 29 32 1 30 32 1 30 33 1 31 35 1 31 36 1 33 34 1 34 36 1', 'C30H50O3', 458.343, 'C', 'ph_62_573_3', 1399, '', '', '1', 1, NULL, NULL),
(4836, 'Schimperinone', '3b,28-dihydroxy-16-oxo-12-oleanene', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([CH2:28]O)[C:16](=O)[CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]([CH3:23])([CH3:24])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(CO)C(=O)C[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:49]12[CH2:46][C@@:32]([CH3:33])([CH3:24])[CH2:36][CH2:29][C@:56]1([CH2:71]O)[C:213](=O)[CH2:45][C@:48]5([CH3:29])[C:146]2=[CH:122][CH2:24][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:28][C@H:79](O)[C@:39]([CH3:28])([CH3:16])[C@:55]3([H])[CH2:18][CH2:32][C@:41]45[CH3:19]', '36 40 H 18.55 -8.45 H 13.59 -12.50 H 14.87 -10.28 C:30 18.97 -3.85 C:29 20.60 -3.86 C:24 11.59 -13.34 C:23 13.08 -13.39 C:27 17.34 -10.73 C:26 16.09 -8.59 C:25 13.59 -8.59 O 21.00 -9.95 O 22.29 -7.94 O 9.95 -12.19 C:12 16.08 -7.18 C:2 11.16 -10.00 C:11 14.84 -7.88 C:21 21.01 -5.75 C:1 12.36 -9.28 C:6 14.84 -12.14 C:7 16.08 -11.44 C:22 21.01 -7.18 C:15 18.55 -10.00 C:19 18.55 -5.75 C:28 21.01 -8.57 C:16 19.77 -9.28 C:13 17.32 -7.88 C:3 11.16 -11.44 C:20 19.77 -5.01 C:4 12.36 -12.14 C:18 18.55 -7.18 C:14 17.32 -9.28 C:5 13.59 -11.44 C:9 14.84 -9.28 C:8 16.08 -10.00 C:10 13.59 -10.00 C:17 19.77 -7.88 30 1 -1 32 2 -2 33 3 -2 28 4 -1 28 5 -2 29 6 -1 29 7 -2 31 8 -2 34 9 -1 35 10 -1 11 25 2 12 24 1 27 13 -1 14 16 1 14 26 2 15 18 1 15 27 1 16 33 1 17 21 1 17 28 1 18 35 1 19 20 1 19 32 1 20 34 1 21 36 1 22 25 1 22 31 1 23 28 1 23 30 1 36 24 -1 25 36 1 26 30 1 26 31 1 27 29 1 29 32 1 30 36 1 31 34 1 32 35 1 33 34 1 33 35 1', '36 40 H 18.55 -8.45 H 13.59 -12.50 H 14.87 -10.28 C 18.97 -3.85 C 20.60 -3.86 C 11.59 -13.34 C 13.08 -13.39 C 17.34 -10.73 C 16.09 -8.59 C 13.59 -8.59 O 21.00 -9.95 O 22.29 -7.94 O 9.95 -12.19 C 16.08 -7.18 C 11.16 -10.00 C 14.84 -7.88 C 21.01 -5.75 C 12.36 -9.28 C 14.84 -12.14 C 16.08 -11.44 C 21.01 -7.18 C 18.55 -10.00 C 18.55 -5.75 C 21.01 -8.57 C 19.77 -9.28 C 17.32 -7.88 C 11.16 -11.44 C 19.77 -5.01 C 12.36 -12.14 C 18.55 -7.18 C 17.32 -9.28 C 13.59 -11.44 C 14.84 -9.28 C 16.08 -10.00 C 13.59 -10.00 C 19.77 -7.88 30 1 -1 32 2 -2 33 3 -2 28 4 -1 28 5 -2 29 6 -1 29 7 -2 31 8 -2 34 9 -1 35 10 -1 11 25 2 12 24 1 27 13 -1 14 16 1 14 26 2 15 18 1 15 27 1 16 33 1 17 21 1 17 28 1 18 35 1 19 20 1 19 32 1 20 34 1 21 36 1 22 25 1 22 31 1 23 28 1 23 30 1 36 24 -1 25 36 1 26 30 1 26 31 1 27 29 1 29 32 1 30 36 1 31 34 1 32 35 1 33 34 1 33 35 1', '36 40 H 18.55 -8.45 H 13.59 -12.50 H 14.87 -10.28 C:24 18.97 -3.85 C:33 20.60 -3.86 C:16 11.59 -13.34 C:28 13.08 -13.39 C:29 17.34 -10.73 C:19 16.09 -8.59 C:16 13.59 -8.59 O 21.00 -9.95 O 22.29 -7.94 O 9.95 -12.19 C:122 16.08 -7.18 C:28 11.16 -10.00 C:24 14.84 -7.88 C:36 21.01 -5.75 C:39 12.36 -9.28 C:18 14.84 -12.14 C:32 16.08 -11.44 C:29 21.01 -7.18 C:45 18.55 -10.00 C:46 18.55 -5.75 C:71 21.01 -8.57 C:213 19.77 -9.28 C:146 17.32 -7.88 C:79 11.16 -11.44 C:32 19.77 -5.01 C:39 12.36 -12.14 C:49 18.55 -7.18 C:48 17.32 -9.28 C:55 13.59 -11.44 C:48 14.84 -9.28 C:41 16.08 -10.00 C:37 13.59 -10.00 C:56 19.77 -7.88 30 1 -1 32 2 -2 33 3 -2 28 4 -1 28 5 -2 29 6 -1 29 7 -2 31 8 -2 34 9 -1 35 10 -1 11 25 2 12 24 1 27 13 -1 14 16 1 14 26 2 15 18 1 15 27 1 16 33 1 17 21 1 17 28 1 18 35 1 19 20 1 19 32 1 20 34 1 21 36 1 22 25 1 22 31 1 23 28 1 23 30 1 36 24 -1 25 36 1 26 30 1 26 31 1 27 29 1 29 32 1 30 36 1 31 34 1 32 35 1 33 34 1 33 35 1', 'C30H48O3', 456.343, 'C', 'ph_62_573_4', 1399, '', '', '1', 1, NULL, NULL),
(4837, 'Primulagenin A  (3B,16B,28-trihydroxy-12-oleanene)', '3b,16a,28-trihydroxy-12-oleanene)', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([CH2:28]O)[C@H:16](O)[CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:24])([CH3:23])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C)CC[C@]1(CO)[C@H](O)C[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:48]12[CH2:47][C@:32]([CH3:25])([CH3:34])[CH2:37][CH2:31][C@:41]1([CH2:71]O)[C@H:73](O)[CH2:36][C@:43]5([CH3:27])[C:145]2=[CH:123][CH2:24][C@:49]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:28][C@H:79](O)[C@@:39]([CH3:16])([CH3:28])[C@:55]3([H])[CH2:18][CH2:32][C@:41]45[CH3:18]', '36 40 H 17.27 -7.89 H 12.31 -11.95 H 13.59 -9.73 C:29 19.32 -3.30 C:30 17.69 -3.29 C:23 11.80 -12.84 C:24 10.31 -12.79 C:27 16.06 -10.18 C:26 14.81 -8.03 C:25 12.31 -8.03 O 21.00 -7.38 O 8.67 -11.64 C:12 14.80 -6.63 C:2 9.88 -9.45 C:11 13.56 -7.32 C:21 19.72 -5.19 C:1 11.08 -8.72 C:6 13.56 -11.59 C:7 14.80 -10.89 C:22 19.72 -6.63 C:15 17.27 -9.45 C:19 17.27 -5.19 C:28 19.72 -8.01 C:16 18.49 -8.72 C:13 16.04 -7.32 C:3 9.88 -10.89 C:20 18.49 -4.45 C:4 11.08 -11.59 C:18 17.27 -6.63 C:14 16.04 -8.72 C:5 12.31 -10.89 C:9 13.56 -8.72 C:8 14.80 -9.45 C:10 12.31 -9.45 C:17 18.49 -7.32 O 19.72 -9.39 29 1 -1 31 2 -2 32 3 -2 27 4 -2 27 5 -1 28 6 -2 28 7 -1 30 8 -2 33 9 -1 34 10 -1 11 23 1 26 12 -1 13 15 1 13 25 2 14 17 1 14 26 1 15 32 1 16 20 1 16 27 1 17 34 1 18 19 1 18 31 1 19 33 1 20 35 1 21 24 1 21 30 1 22 27 1 22 29 1 35 23 -1 24 35 1 25 29 1 25 30 1 26 28 1 28 31 1 29 35 1 30 33 1 31 34 1 32 33 1 32 34 1 24 36 -2', '36 40 H 17.27 -7.89 H 12.31 -11.95 H 13.59 -9.73 C 19.32 -3.30 C 17.69 -3.29 C 11.80 -12.84 C 10.31 -12.79 C 16.06 -10.18 C 14.81 -8.03 C 12.31 -8.03 O 21.00 -7.38 O 8.67 -11.64 C 14.80 -6.63 C 9.88 -9.45 C 13.56 -7.32 C 19.72 -5.19 C 11.08 -8.72 C 13.56 -11.59 C 14.80 -10.89 C 19.72 -6.63 C 17.27 -9.45 C 17.27 -5.19 C 19.72 -8.01 C 18.49 -8.72 C 16.04 -7.32 C 9.88 -10.89 C 18.49 -4.45 C 11.08 -11.59 C 17.27 -6.63 C 16.04 -8.72 C 12.31 -10.89 C 13.56 -8.72 C 14.80 -9.45 C 12.31 -9.45 C 18.49 -7.32 O 19.72 -9.39 29 1 -1 31 2 -2 32 3 -2 27 4 -2 27 5 -1 28 6 -2 28 7 -1 30 8 -2 33 9 -1 34 10 -1 11 23 1 26 12 -1 13 15 1 13 25 2 14 17 1 14 26 1 15 32 1 16 20 1 16 27 1 17 34 1 18 19 1 18 31 1 19 33 1 20 35 1 21 24 1 21 30 1 22 27 1 22 29 1 35 23 -1 24 35 1 25 29 1 25 30 1 26 28 1 28 31 1 29 35 1 30 33 1 31 34 1 32 33 1 32 34 1 24 36 -2', '36 40 H 17.27 -7.89 H 12.31 -11.95 H 13.59 -9.73 C:34 19.32 -3.30 C:25 17.69 -3.29 C:28 11.80 -12.84 C:16 10.31 -12.79 C:27 16.06 -10.18 C:18 14.81 -8.03 C:16 12.31 -8.03 O 21.00 -7.38 O 8.67 -11.64 C:123 14.80 -6.63 C:28 9.88 -9.45 C:24 13.56 -7.32 C:37 19.72 -5.19 C:39 11.08 -8.72 C:18 13.56 -11.59 C:32 14.80 -10.89 C:31 19.72 -6.63 C:36 17.27 -9.45 C:47 17.27 -5.19 C:71 19.72 -8.01 C:73 18.49 -8.72 C:145 16.04 -7.32 C:79 9.88 -10.89 C:32 18.49 -4.45 C:39 11.08 -11.59 C:48 17.27 -6.63 C:43 16.04 -8.72 C:55 12.31 -10.89 C:49 13.56 -8.72 C:41 14.80 -9.45 C:37 12.31 -9.45 C:41 18.49 -7.32 O 19.72 -9.39 29 1 -1 31 2 -2 32 3 -2 27 4 -2 27 5 -1 28 6 -2 28 7 -1 30 8 -2 33 9 -1 34 10 -1 11 23 1 26 12 -1 13 15 1 13 25 2 14 17 1 14 26 1 15 32 1 16 20 1 16 27 1 17 34 1 18 19 1 18 31 1 19 33 1 20 35 1 21 24 1 21 30 1 22 27 1 22 29 1 35 23 -1 24 35 1 25 29 1 25 30 1 26 28 1 28 31 1 29 35 1 30 33 1 31 34 1 32 33 1 32 34 1 24 36 -2', 'C30H50O3', 458.343, 'C', 'ph_62_573_5', 1399, '', '', '1', 1, NULL, NULL),
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(4847, '', '', 'Lignans', 'Lignans', 'Cyclolignans', 'CO[C:109](=O)[C@H:108]5[C@@H:8]2[CH2:9]N([c:9001]1[cH:9006][cH:9005][cH:9004][c:9003](N(=O)=O)[cH:9002]1)N=[C:7]2[c:1]4[cH:6][c:5]3O[CH2:4001]O[c:4]3[cH:3][c:2]4[C@H:107]5[c:101]6[cH:102][c:103](O[CH3:103001])[c:104](O[CH3:104001])[c:105](O[CH3:105001])[cH:106]6', 'COC(=O)[C@H]5[C@@H]2CN(c1cccc(N(=O)=O)c1)N=C2c4cc3OCOc3cc4[C@H]5c6cc(OC)c(OC)c(OC)c6', 'CO[C:172](=O)[C@H:50]5[C@@H:41]2[CH2:55]N([c:150]1[cH:119][cH:130][cH:114][c:149](N(=O)=O)[cH:108]1)N=[C:151]2[c:122]4[cH:103][c:147]3O[CH2:102]O[c:148]3[cH:109][c:134]4[C@H:48]5[c:135]6[cH:107][c:153](O[CH3:56])[c:138](O[CH3:61])[c:153](O[CH3:56])[cH:107]6', '41 46 C:105001 9.32 -12.41 C:103001 15.39 -14.51 C:104001 11.75 -15.21 O 15.38 -10.31 O 19.51 -0.92 O 19.53 -3.35 O 16.60 -8.21 C:9005 15.31 -0.95 C:9006 14.62 -2.17 C:9004 16.71 -0.94 C:106 11.75 -11.01 C:102 14.17 -11.01 C:9002 16.73 -3.37 C:6 10.54 -6.12 C:3 10.54 -8.91 C:4001 7.17 -7.51 C:9 15.21 -5.87 N 13.24 -4.75 O 10.54 -13.11 O 15.39 -13.11 O 12.96 -14.51 O 7.99 -6.38 O 7.99 -8.64 C:109 15.38 -8.91 C:7 12.96 -6.12 C:101 12.96 -10.31 C:9001 15.33 -3.38 C:9003 17.42 -2.15 C:5 9.32 -6.81 C:4 9.32 -8.21 C:105 11.75 -12.41 C:103 14.17 -12.41 C:1 11.75 -6.81 C:2 11.75 -8.21 C:104 12.96 -13.11 C:8 14.17 -6.81 C:107 12.96 -8.91 C:108 14.17 -8.21 N 14.63 -4.59 N 18.82 -2.14 C 17.81 -8.91 1 19 1 2 20 1 3 21 1 4 24 2 5 40 2 6 40 2 7 24 1 8 9 2 8 10 1 9 27 1 10 28 2 11 26 2 11 31 1 12 26 1 12 32 2 13 27 2 13 28 1 14 29 1 14 33 2 15 30 1 15 34 2 16 22 1 16 23 1 36 17 -1 17 39 1 18 25 2 18 39 1 19 31 1 20 32 1 21 35 1 22 29 1 23 30 1 38 24 -2 25 33 1 25 36 1 37 26 -2 27 39 1 28 40 1 29 30 2 31 35 2 32 35 1 33 34 1 34 37 1 36 38 1 37 38 1 7 41 1', '41 46 C 9.32 -12.41 C 15.39 -14.51 C 11.75 -15.21 O 15.38 -10.31 O 19.51 -0.92 O 19.53 -3.35 O 16.60 -8.21 C 15.31 -0.95 C 14.62 -2.17 C 16.71 -0.94 C 11.75 -11.01 C 14.17 -11.01 C 16.73 -3.37 C 10.54 -6.12 C 10.54 -8.91 C 7.17 -7.51 C 15.21 -5.87 N 13.24 -4.75 O 10.54 -13.11 O 15.39 -13.11 O 12.96 -14.51 O 7.99 -6.38 O 7.99 -8.64 C 15.38 -8.91 C 12.96 -6.12 C 12.96 -10.31 C 15.33 -3.38 C 17.42 -2.15 C 9.32 -6.81 C 9.32 -8.21 C 11.75 -12.41 C 14.17 -12.41 C 11.75 -6.81 C 11.75 -8.21 C 12.96 -13.11 C 14.17 -6.81 C 12.96 -8.91 C 14.17 -8.21 N 14.63 -4.59 N 18.82 -2.14 C 17.81 -8.91 1 19 1 2 20 1 3 21 1 4 24 2 5 40 2 6 40 2 7 24 1 8 9 2 8 10 1 9 27 1 10 28 2 11 26 2 11 31 1 12 26 1 12 32 2 13 27 2 13 28 1 14 29 1 14 33 2 15 30 1 15 34 2 16 22 1 16 23 1 36 17 -1 17 39 1 18 25 2 18 39 1 19 31 1 20 32 1 21 35 1 22 29 1 23 30 1 38 24 -2 25 33 1 25 36 1 37 26 -2 27 39 1 28 40 1 29 30 2 31 35 2 32 35 1 33 34 1 34 37 1 36 38 1 37 38 1 7 41 1', '41 46 C:56 9.32 -12.41 C:56 15.39 -14.51 C:61 11.75 -15.21 O 15.38 -10.31 O 19.51 -0.92 O 19.53 -3.35 O 16.60 -8.21 C:130 15.31 -0.95 C:119 14.62 -2.17 C:114 16.71 -0.94 C:107 11.75 -11.01 C:107 14.17 -11.01 C:108 16.73 -3.37 C:103 10.54 -6.12 C:109 10.54 -8.91 C:102 7.17 -7.51 C:55 15.21 -5.87 N 13.24 -4.75 O 10.54 -13.11 O 15.39 -13.11 O 12.96 -14.51 O 7.99 -6.38 O 7.99 -8.64 C:172 15.38 -8.91 C:151 12.96 -6.12 C:135 12.96 -10.31 C:150 15.33 -3.38 C:149 17.42 -2.15 C:147 9.32 -6.81 C:148 9.32 -8.21 C:153 11.75 -12.41 C:153 14.17 -12.41 C:122 11.75 -6.81 C:134 11.75 -8.21 C:138 12.96 -13.11 C:41 14.17 -6.81 C:48 12.96 -8.91 C:50 14.17 -8.21 N 14.63 -4.59 N 18.82 -2.14 C 17.81 -8.91 1 19 1 2 20 1 3 21 1 4 24 2 5 40 2 6 40 2 7 24 1 8 9 2 8 10 1 9 27 1 10 28 2 11 26 2 11 31 1 12 26 1 12 32 2 13 27 2 13 28 1 14 29 1 14 33 2 15 30 1 15 34 2 16 22 1 16 23 1 36 17 -1 17 39 1 18 25 2 18 39 1 19 31 1 20 32 1 21 35 1 22 29 1 23 30 1 38 24 -2 25 33 1 25 36 1 37 26 -2 27 39 1 28 40 1 29 30 2 31 35 2 32 35 1 33 34 1 34 37 1 36 38 1 37 38 1 7 41 1', 'C29H27N3O9', 561.325, 'C', 'mrc85_389_6', 310, '', '', '2', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(4848, '', '', 'Lignans', 'Lignans', 'Cyclolignans', 'CO[C:109](=O)[C@H:108]5[C@@H:8]2[CH2:9]N([c:9001]1[cH:9006][cH:9005][c:9004]([CH3:9007])[cH:9003][cH:9002]1)N=[C:7]2[c:1]4[cH:6][c:5]3O[CH2:4001]O[c:4]3[cH:3][c:2]4[C@H:107]5[c:101]6[cH:102][c:103](O[CH3:103001])[c:104](O[CH3:104001])[c:105](O[CH3:105001])[cH:106]6', 'COC(=O)[C@H]5[C@@H]2CN(c1ccc(C)cc1)N=C2c4cc3OCOc3cc4[C@H]5c6cc(OC)c(OC)c(OC)c6', 'CO[C:172](=O)[C@H:51]5[C@@H:41]2[CH2:56]N([c:9999]1[cH:114][cH:130][c:119]([CH3:21])[cH:130][cH:114]1)N=[C:148]2[c:123]4[cH:103][c:149]3O[CH2:101]O[c:149]3[cH:109][c:133]4[C@H:48]5[c:136]6[cH:107][c:153](O[CH3:56])[c:145](O[CH3:61])[c:153](O[CH3:56])[cH:107]6', '39 44 C 18.66 -9.53 C:105001 10.17 -13.03 C:103001 16.24 -15.13 C:104001 12.60 -15.83 C:9007 18.25 -0.34 O 16.23 -10.93 C:9003 18.27 -2.77 C:9005 16.16 -1.57 C:9002 17.58 -3.99 C:9006 15.47 -2.79 C:106 12.60 -11.63 C:102 15.02 -11.63 C:6 11.39 -6.74 C:3 11.39 -9.53 C:4001 8.02 -8.13 C:9 16.06 -6.49 N 14.09 -5.37 O 17.45 -8.83 O 11.39 -13.73 O 16.24 -13.73 O 13.81 -15.13 O 8.84 -7.00 O 8.84 -9.26 C:109 16.23 -9.53 C:7 13.81 -6.74 C:9004 17.56 -1.56 C:101 13.81 -10.93 C:9001 16.18 -4.00 C:5 10.17 -7.43 C:4 10.17 -8.83 C:105 12.60 -13.03 C:103 15.02 -13.03 C:1 12.60 -7.43 C:2 12.60 -8.83 C:104 13.81 -13.73 C:8 15.02 -7.43 C:107 13.81 -9.53 C:108 15.02 -8.83 N 15.48 -5.21 1 18 1 2 19 1 3 20 1 4 21 1 5 26 1 6 24 2 7 9 1 7 26 2 8 10 2 8 26 1 9 28 2 10 28 1 11 27 2 11 31 1 12 27 1 12 32 2 13 29 1 13 33 2 14 30 1 14 34 2 15 22 1 15 23 1 36 16 -1 16 39 1 17 25 2 17 39 1 18 24 1 19 31 1 20 32 1 21 35 1 22 29 1 23 30 1 38 24 -2 25 33 1 25 36 1 37 27 -2 28 39 1 29 30 2 31 35 2 32 35 1 33 34 1 34 37 1 36 38 1 37 38 1', '39 44 C 18.66 -9.53 C 10.17 -13.03 C 16.24 -15.13 C 12.60 -15.83 C 18.25 -0.34 O 16.23 -10.93 C 18.27 -2.77 C 16.16 -1.57 C 17.58 -3.99 C 15.47 -2.79 C 12.60 -11.63 C 15.02 -11.63 C 11.39 -6.74 C 11.39 -9.53 C 8.02 -8.13 C 16.06 -6.49 N 14.09 -5.37 O 17.45 -8.83 O 11.39 -13.73 O 16.24 -13.73 O 13.81 -15.13 O 8.84 -7.00 O 8.84 -9.26 C 16.23 -9.53 C 13.81 -6.74 C 17.56 -1.56 C 13.81 -10.93 C 16.18 -4.00 C 10.17 -7.43 C 10.17 -8.83 C 12.60 -13.03 C 15.02 -13.03 C 12.60 -7.43 C 12.60 -8.83 C 13.81 -13.73 C 15.02 -7.43 C 13.81 -9.53 C 15.02 -8.83 N 15.48 -5.21 1 18 1 2 19 1 3 20 1 4 21 1 5 26 1 6 24 2 7 9 1 7 26 2 8 10 2 8 26 1 9 28 2 10 28 1 11 27 2 11 31 1 12 27 1 12 32 2 13 29 1 13 33 2 14 30 1 14 34 2 15 22 1 15 23 1 36 16 -1 16 39 1 17 25 2 17 39 1 18 24 1 19 31 1 20 32 1 21 35 1 22 29 1 23 30 1 38 24 -2 25 33 1 25 36 1 37 27 -2 28 39 1 29 30 2 31 35 2 32 35 1 33 34 1 34 37 1 36 38 1 37 38 1', '39 44 C 18.66 -9.53 C:56 10.17 -13.03 C:56 16.24 -15.13 C:61 12.60 -15.83 C:21 18.25 -0.34 O 16.23 -10.93 C:130 18.27 -2.77 C:130 16.16 -1.57 C:114 17.58 -3.99 C:114 15.47 -2.79 C:107 12.60 -11.63 C:107 15.02 -11.63 C:103 11.39 -6.74 C:109 11.39 -9.53 C:101 8.02 -8.13 C:56 16.06 -6.49 N 14.09 -5.37 O 17.45 -8.83 O 11.39 -13.73 O 16.24 -13.73 O 13.81 -15.13 O 8.84 -7.00 O 8.84 -9.26 C:172 16.23 -9.53 C:148 13.81 -6.74 C:119 17.56 -1.56 C:136 13.81 -10.93 C 16.18 -4.00 C:149 10.17 -7.43 C:149 10.17 -8.83 C:153 12.60 -13.03 C:153 15.02 -13.03 C:123 12.60 -7.43 C:133 12.60 -8.83 C:145 13.81 -13.73 C:41 15.02 -7.43 C:48 13.81 -9.53 C:51 15.02 -8.83 N 15.48 -5.21 1 18 1 2 19 1 3 20 1 4 21 1 5 26 1 6 24 2 7 9 1 7 26 2 8 10 2 8 26 1 9 28 2 10 28 1 11 27 2 11 31 1 12 27 1 12 32 2 13 29 1 13 33 2 14 30 1 14 34 2 15 22 1 15 23 1 36 16 -1 16 39 1 17 25 2 17 39 1 18 24 1 19 31 1 20 32 1 21 35 1 22 29 1 23 30 1 38 24 -2 25 33 1 25 36 1 37 27 -2 28 39 1 29 30 2 31 35 2 32 35 1 33 34 1 34 37 1 36 38 1 37 38 1', 'C30H30N2O7', 530.33, 'C', 'mrc85_389_7', 310, '', '', '2', 1, NULL, NULL),
(4849, '', '', 'Lignans', 'Lignans', 'Cyclolignans', '[CH3:109001]O[C:109](=O)[C@H:108]4[C@@H:8]1[CH2:9]N([C:9001]([CH3:9002])=O)N=[C:7]1[c:1]3[cH:6][c:5]2O[CH2:4001]O[c:4]2[cH:3][c:2]3[C@H:107]4[c:101]5[cH:106][c:105](O[CH3:105001])[c:104](O[CH3:104001])[c:103](O[CH3:103001])[cH:102]5', 'COC(=O)[C@H]4[C@@H]1CN(C(C)=O)N=C1c3cc2OCOc2cc3[C@H]4c5cc(OC)c(OC)c(OC)c5', '[CH3:52]O[C:171](=O)[C@H:50]4[C@@H:40]1[CH2:50]N([C:169]([CH3:21])=O)N=[C:155]1[c:122]3[cH:103][c:148]2O[CH2:102]O[c:151]2[cH:109][c:135]3[C@H:48]4[c:136]5[cH:107][c:153](O[CH3:56])[c:9999](O[CH3:61])[c:153](O[CH3:56])[cH:107]5', '35 39 C:103001 16.23 -13.90 C:105001 10.16 -11.80 C:104001 12.59 -14.60 O 16.22 -9.70 O 17.44 -7.60 C:9002 15.46 -1.55 C:102 15.01 -10.40 C:106 12.59 -10.40 C:6 11.38 -5.51 C:3 11.38 -8.30 C:4001 8.01 -6.90 C:9 16.05 -5.26 N 14.08 -4.13 O 16.23 -12.50 O 11.38 -12.50 O 13.80 -13.90 O 8.83 -5.77 O 8.83 -8.03 C:109 16.22 -8.30 C:7 13.80 -5.51 C:101 13.80 -9.70 C:9001 16.17 -2.76 C:5 10.16 -6.20 C:4 10.16 -7.60 C:103 15.01 -11.80 C:105 12.59 -11.80 C:1 12.59 -6.20 C:2 12.59 -7.60 C:104 13.80 -12.50 C:8 15.01 -6.20 C:107 13.80 -8.30 C:108 15.01 -7.60 N 15.47 -3.97 C:109001 18.66 -8.31 O 17.57 -2.76 1 14 1 2 15 1 3 16 1 4 19 2 5 19 1 6 22 1 7 21 1 7 25 2 8 21 2 8 26 1 9 23 1 9 27 2 10 24 1 10 28 2 11 17 1 11 18 1 30 12 -1 12 33 1 13 20 2 13 33 1 14 25 1 15 26 1 16 29 1 17 23 1 18 24 1 32 19 -2 20 27 1 20 30 1 31 21 -2 22 33 1 23 24 2 25 29 1 26 29 2 27 28 1 28 31 1 30 32 1 31 32 1 5 34 1 22 35 2', '35 39 C 16.23 -13.90 C 10.16 -11.80 C 12.59 -14.60 O 16.22 -9.70 O 17.44 -7.60 C 15.46 -1.55 C 15.01 -10.40 C 12.59 -10.40 C 11.38 -5.51 C 11.38 -8.30 C 8.01 -6.90 C 16.05 -5.26 N 14.08 -4.13 O 16.23 -12.50 O 11.38 -12.50 O 13.80 -13.90 O 8.83 -5.77 O 8.83 -8.03 C 16.22 -8.30 C 13.80 -5.51 C 13.80 -9.70 C 16.17 -2.76 C 10.16 -6.20 C 10.16 -7.60 C 15.01 -11.80 C 12.59 -11.80 C 12.59 -6.20 C 12.59 -7.60 C 13.80 -12.50 C 15.01 -6.20 C 13.80 -8.30 C 15.01 -7.60 N 15.47 -3.97 C 18.66 -8.31 O 17.57 -2.76 1 14 1 2 15 1 3 16 1 4 19 2 5 19 1 6 22 1 7 21 1 7 25 2 8 21 2 8 26 1 9 23 1 9 27 2 10 24 1 10 28 2 11 17 1 11 18 1 30 12 -1 12 33 1 13 20 2 13 33 1 14 25 1 15 26 1 16 29 1 17 23 1 18 24 1 32 19 -2 20 27 1 20 30 1 31 21 -2 22 33 1 23 24 2 25 29 1 26 29 2 27 28 1 28 31 1 30 32 1 31 32 1 5 34 1 22 35 2', '35 39 C:56 16.23 -13.90 C:56 10.16 -11.80 C:61 12.59 -14.60 O 16.22 -9.70 O 17.44 -7.60 C:21 15.46 -1.55 C:107 15.01 -10.40 C:107 12.59 -10.40 C:103 11.38 -5.51 C:109 11.38 -8.30 C:102 8.01 -6.90 C:50 16.05 -5.26 N 14.08 -4.13 O 16.23 -12.50 O 11.38 -12.50 O 13.80 -13.90 O 8.83 -5.77 O 8.83 -8.03 C:171 16.22 -8.30 C:155 13.80 -5.51 C:136 13.80 -9.70 C:169 16.17 -2.76 C:148 10.16 -6.20 C:151 10.16 -7.60 C:153 15.01 -11.80 C:153 12.59 -11.80 C:122 12.59 -6.20 C:135 12.59 -7.60 C 13.80 -12.50 C:40 15.01 -6.20 C:48 13.80 -8.30 C:50 15.01 -7.60 N 15.47 -3.97 C:52 18.66 -8.31 O 17.57 -2.76 1 14 1 2 15 1 3 16 1 4 19 2 5 19 1 6 22 1 7 21 1 7 25 2 8 21 2 8 26 1 9 23 1 9 27 2 10 24 1 10 28 2 11 17 1 11 18 1 30 12 -1 12 33 1 13 20 2 13 33 1 14 25 1 15 26 1 16 29 1 17 23 1 18 24 1 32 19 -2 20 27 1 20 30 1 31 21 -2 22 33 1 23 24 2 25 29 1 26 29 2 27 28 1 28 31 1 30 32 1 31 32 1 5 34 1 22 35 2', 'C25H26N2O8', 482.276, 'C', 'mrc85_389_8', 310, '', '', '2', 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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(4877, '', '', 'Lignans', 'Lignans', 'Cyclolignans', '[CH3:103001]O[c:103]5[cH:102][c:101]([C@@H:107]4[c:2]2[cH:3][c:4]1O[CH2:4001]O[c:5]1[cH:6][c:1]2[CH:7]=[C:8]([CH:9]=NN[c:9001]3[cH:9002][cH:9003][cH:9004][cH:9005][cH:9006]3)[C@H:108]4[CH2:109]O[C:109001]([CH3:109002])=O)[cH:106][c:105](O[CH3:105001])[c:104]5O[CH3:104001]', 'COc5cc([C@@H]4c2cc1OCOc1cc2C=C(C=NNc3ccccc3)[C@H]4COC(C)=O)cc(OC)c5OC', '[CH3:56]O[c:153]5[cH:106][c:139]([C@@H:47]4[c:131]2[cH:110][c:148]1O[CH2:101]O[c:147]1[cH:107][c:131]2[CH:139]=[C:127]([CH:145]=NN[c:9999]3[cH:113][cH:130][cH:120][cH:130][cH:113]3)[C@H:47]4[CH2:64]O[C:173]([CH3:20])=O)[cH:106][c:153](O[CH3:56])[c:137]5O[CH3:61]', '39 43 C:109001 15.71 -8.11 C:105001 8.30 -9.82 C:103001 14.38 -11.94 C:104001 10.75 -12.64 C:9 14.37 -3.52 C:7 11.96 -3.54 C:9004 20.45 -5.55 C:9005 19.24 -6.26 C:9003 20.43 -4.15 C:9006 18.02 -5.58 C:9002 19.21 -3.46 C:6 9.53 -3.54 C:106 10.75 -8.42 C:102 13.16 -8.42 C:3 9.53 -6.33 C:4001 6.16 -4.93 N 15.58 -4.20 N 16.79 -3.49 O 14.37 -7.73 O 9.53 -10.52 O 14.38 -10.52 O 11.96 -11.94 O 6.97 -3.80 O 6.97 -6.06 C:8 13.16 -4.23 C:109 14.37 -6.33 C:9001 18.01 -4.18 C:1 10.75 -4.23 C:101 11.96 -7.73 C:105 10.75 -9.82 C:103 13.16 -9.82 C:5 8.30 -4.23 C:4 8.30 -5.63 C:2 10.75 -5.63 C:104 11.96 -10.52 C:108 13.16 -5.63 C:107 11.96 -6.33 C:109002 16.06 -9.47 O 16.71 -7.13 1 19 1 2 20 1 3 21 1 4 22 1 5 17 2 5 25 1 6 25 2 6 28 1 7 8 2 7 9 1 8 10 1 9 11 2 10 27 2 11 27 1 12 28 2 12 32 1 13 29 2 13 30 1 14 29 1 14 31 2 15 33 1 15 34 2 16 23 1 16 24 1 17 18 1 18 27 1 19 26 1 20 30 1 21 31 1 22 35 1 23 32 1 24 33 1 25 36 1 36 26 -1 28 34 1 37 29 -2 30 35 2 31 35 1 32 33 2 34 37 1 36 37 1 1 38 1 1 39 2', '39 43 C 15.71 -8.11 C 8.30 -9.82 C 14.38 -11.94 C 10.75 -12.64 C 14.37 -3.52 C 11.96 -3.54 C 20.45 -5.55 C 19.24 -6.26 C 20.43 -4.15 C 18.02 -5.58 C 19.21 -3.46 C 9.53 -3.54 C 10.75 -8.42 C 13.16 -8.42 C 9.53 -6.33 C 6.16 -4.93 N 15.58 -4.20 N 16.79 -3.49 O 14.37 -7.73 O 9.53 -10.52 O 14.38 -10.52 O 11.96 -11.94 O 6.97 -3.80 O 6.97 -6.06 C 13.16 -4.23 C 14.37 -6.33 C 18.01 -4.18 C 10.75 -4.23 C 11.96 -7.73 C 10.75 -9.82 C 13.16 -9.82 C 8.30 -4.23 C 8.30 -5.63 C 10.75 -5.63 C 11.96 -10.52 C 13.16 -5.63 C 11.96 -6.33 C 16.06 -9.47 O 16.71 -7.13 1 19 1 2 20 1 3 21 1 4 22 1 5 17 2 5 25 1 6 25 2 6 28 1 7 8 2 7 9 1 8 10 1 9 11 2 10 27 2 11 27 1 12 28 2 12 32 1 13 29 2 13 30 1 14 29 1 14 31 2 15 33 1 15 34 2 16 23 1 16 24 1 17 18 1 18 27 1 19 26 1 20 30 1 21 31 1 22 35 1 23 32 1 24 33 1 25 36 1 36 26 -1 28 34 1 37 29 -2 30 35 2 31 35 1 32 33 2 34 37 1 36 37 1 1 38 1 1 39 2', '39 43 C:173 15.71 -8.11 C:56 8.30 -9.82 C:56 14.38 -11.94 C:61 10.75 -12.64 C:145 14.37 -3.52 C:139 11.96 -3.54 C:120 20.45 -5.55 C:130 19.24 -6.26 C:130 20.43 -4.15 C:113 18.02 -5.58 C:113 19.21 -3.46 C:107 9.53 -3.54 C:106 10.75 -8.42 C:106 13.16 -8.42 C:110 9.53 -6.33 C:101 6.16 -4.93 N 15.58 -4.20 N 16.79 -3.49 O 14.37 -7.73 O 9.53 -10.52 O 14.38 -10.52 O 11.96 -11.94 O 6.97 -3.80 O 6.97 -6.06 C:127 13.16 -4.23 C:64 14.37 -6.33 C 18.01 -4.18 C:131 10.75 -4.23 C:139 11.96 -7.73 C:153 10.75 -9.82 C:153 13.16 -9.82 C:147 8.30 -4.23 C:148 8.30 -5.63 C:131 10.75 -5.63 C:137 11.96 -10.52 C:47 13.16 -5.63 C:47 11.96 -6.33 C:20 16.06 -9.47 O 16.71 -7.13 1 19 1 2 20 1 3 21 1 4 22 1 5 17 2 5 25 1 6 25 2 6 28 1 7 8 2 7 9 1 8 10 1 9 11 2 10 27 2 11 27 1 12 28 2 12 32 1 13 29 2 13 30 1 14 29 1 14 31 2 15 33 1 15 34 2 16 23 1 16 24 1 17 18 1 18 27 1 19 26 1 20 30 1 21 31 1 22 35 1 23 32 1 24 33 1 25 36 1 36 26 -1 28 34 1 37 29 -2 30 35 2 31 35 1 32 33 2 34 37 1 36 37 1 1 38 1 1 39 2', 'C30H30N2O7', 530.33, 'C', 'mrc85_389_36', 310, '', '', '2', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(4878, '', '', 'Lignans', 'Lignans', 'Cyclolignans', '[CH3:109001]O[C:109](=O)[C@@H:108]3[C:8]([CH:9]=NN)=[CH:7][c:1]2[cH:6][c:5]1O[CH2:4001]O[c:4]1[cH:3][c:2]2[C@H:107]3[c:101]4[cH:102][c:103](O[CH3:103001])[c:104](O[CH3:104001])[c:105](O[CH3:105001])[cH:106]4', 'COC(=O)[C@@H]3C(C=NN)=Cc2cc1OCOc1cc2[C@H]3c4cc(OC)c(OC)c(OC)c4', '[CH3:52]O[C:173](=O)[C@@H:47]3[C:127]([CH:162]=NN)=[CH:137][c:132]2[cH:108][c:147]1O[CH2:101]O[c:149]1[cH:110][c:130]2[C@H:47]3[c:138]4[cH:105][c:153](O[CH3:56])[c:138](O[CH3:61])[c:153](O[CH3:56])[cH:105]4', '32 35 C:105001 10.15 -9.82 C:103001 16.23 -11.94 C:104001 12.60 -12.64 O 16.22 -7.73 C:9 16.22 -3.52 C:7 13.81 -3.54 C:6 11.38 -3.54 C:106 12.60 -8.42 C:102 15.01 -8.42 C:3 11.38 -6.33 C:109 16.22 -6.33 C:4001 8.01 -4.93 N 17.43 -4.20 N 18.64 -3.49 O 11.38 -10.52 O 16.23 -10.52 O 13.81 -11.94 O 8.82 -3.80 O 8.82 -6.06 C:8 15.01 -4.23 C:1 12.60 -4.23 C:101 13.81 -7.73 C:5 10.15 -4.23 C:4 10.15 -5.63 C:105 12.60 -9.82 C:103 15.01 -9.82 C:2 12.60 -5.63 C:104 13.81 -10.52 C:108 15.01 -5.63 C:107 13.81 -6.33 O 17.43 -5.63 C:109001 17.43 -8.44 1 15 1 2 16 1 3 17 1 4 11 1 5 13 2 5 20 1 6 20 2 6 21 1 7 21 2 7 23 1 8 22 2 8 25 1 9 22 1 9 26 2 10 24 1 10 27 2 29 11 -1 12 18 1 12 19 1 13 14 1 15 25 1 16 26 1 17 28 1 18 23 1 19 24 1 20 29 1 21 27 1 30 22 -2 23 24 2 25 28 2 26 28 1 27 30 1 29 30 1 11 31 2 4 32 1', '32 35 C 10.15 -9.82 C 16.23 -11.94 C 12.60 -12.64 O 16.22 -7.73 C 16.22 -3.52 C 13.81 -3.54 C 11.38 -3.54 C 12.60 -8.42 C 15.01 -8.42 C 11.38 -6.33 C 16.22 -6.33 C 8.01 -4.93 N 17.43 -4.20 N 18.64 -3.49 O 11.38 -10.52 O 16.23 -10.52 O 13.81 -11.94 O 8.82 -3.80 O 8.82 -6.06 C 15.01 -4.23 C 12.60 -4.23 C 13.81 -7.73 C 10.15 -4.23 C 10.15 -5.63 C 12.60 -9.82 C 15.01 -9.82 C 12.60 -5.63 C 13.81 -10.52 C 15.01 -5.63 C 13.81 -6.33 O 17.43 -5.63 C 17.43 -8.44 1 15 1 2 16 1 3 17 1 4 11 1 5 13 2 5 20 1 6 20 2 6 21 1 7 21 2 7 23 1 8 22 2 8 25 1 9 22 1 9 26 2 10 24 1 10 27 2 29 11 -1 12 18 1 12 19 1 13 14 1 15 25 1 16 26 1 17 28 1 18 23 1 19 24 1 20 29 1 21 27 1 30 22 -2 23 24 2 25 28 2 26 28 1 27 30 1 29 30 1 11 31 2 4 32 1', '32 35 C:56 10.15 -9.82 C:56 16.23 -11.94 C:61 12.60 -12.64 O 16.22 -7.73 C:162 16.22 -3.52 C:137 13.81 -3.54 C:108 11.38 -3.54 C:105 12.60 -8.42 C:105 15.01 -8.42 C:110 11.38 -6.33 C:173 16.22 -6.33 C:101 8.01 -4.93 N 17.43 -4.20 N 18.64 -3.49 O 11.38 -10.52 O 16.23 -10.52 O 13.81 -11.94 O 8.82 -3.80 O 8.82 -6.06 C:127 15.01 -4.23 C:132 12.60 -4.23 C:138 13.81 -7.73 C:147 10.15 -4.23 C:149 10.15 -5.63 C:153 12.60 -9.82 C:153 15.01 -9.82 C:130 12.60 -5.63 C:138 13.81 -10.52 C:47 15.01 -5.63 C:47 13.81 -6.33 O 17.43 -5.63 C:52 17.43 -8.44 1 15 1 2 16 1 3 17 1 4 11 1 5 13 2 5 20 1 6 20 2 6 21 1 7 21 2 7 23 1 8 22 2 8 25 1 9 22 1 9 26 2 10 24 1 10 27 2 29 11 -1 12 18 1 12 19 1 13 14 1 15 25 1 16 26 1 17 28 1 18 23 1 19 24 1 20 29 1 21 27 1 30 22 -2 23 24 2 25 28 2 26 28 1 27 30 1 29 30 1 11 31 2 4 32 1', 'C23H24N2O7', 440.255, 'C', 'mrc85_389_37', 310, '', '', '2', 1, NULL, NULL),
(4879, '', '', 'Lignans', 'Lignans', 'Cyclolignans', '[CH3:109001]O[C:109](=O)[C@@H:108]3[C:8]([CH:9]=NN[CH2:9001][C:9002](F)(F)F)=[CH:7][c:1]2[cH:6][c:5]1O[CH2:4001]O[c:4]1[cH:3][c:2]2[C@H:107]3[c:101]4[cH:106][c:105](O[CH3:105001])[c:104](O[CH3:104001])[c:103](O[CH3:103001])[cH:102]4', 'COC(=O)[C@@H]3C(C=NNCC(F)(F)F)=Cc2cc1OCOc1cc2[C@H]3c4cc(OC)c(OC)c(OC)c4', '[CH3:52]O[C:173](=O)[C@@H:46]3[C:127]([CH:141]=NN[CH2:52][C:9999](F)(F)F)=[CH:130][c:131]2[cH:107][c:147]1O[CH2:101]O[c:148]1[cH:110][c:130]2[C@H:47]3[c:139]4[cH:105][c:153](O[CH3:56])[c:137](O[CH3:61])[c:153](O[CH3:56])[cH:105]4', '37 40 C:109001 15.59 -9.17 C:103001 14.39 -12.67 C:105001 8.31 -10.55 C:104001 10.76 -13.37 N 16.80 -4.22 O 15.59 -6.36 C:9 14.38 -4.25 C:7 11.97 -4.27 C:6 9.54 -4.27 C:102 13.17 -9.15 C:106 10.76 -9.15 C:3 9.54 -7.06 C:4001 6.17 -5.66 N 15.59 -4.93 O 14.38 -8.46 O 14.39 -11.25 O 9.54 -11.25 O 11.97 -12.67 O 6.98 -4.53 O 6.98 -6.79 C:8 13.17 -4.96 C:109 14.38 -7.06 C:1 10.76 -4.96 C:101 11.97 -8.46 C:5 8.31 -4.96 C:4 8.31 -6.36 C:103 13.17 -10.55 C:105 10.76 -10.55 C:2 10.76 -6.36 C:104 11.97 -11.25 C:108 13.17 -6.36 C:107 11.97 -7.06 C:9001 18.02 -4.91 C:9002 19.23 -4.20 F 20.44 -4.89 F 19.22 -2.80 F 20.43 -3.49 1 15 1 2 16 1 3 17 1 4 18 1 5 14 1 6 22 2 7 14 2 7 21 1 8 21 2 8 23 1 9 23 2 9 25 1 10 24 1 10 27 2 11 24 2 11 28 1 12 26 1 12 29 2 13 19 1 13 20 1 15 22 1 16 27 1 17 28 1 18 30 1 19 25 1 20 26 1 21 31 1 31 22 -1 23 29 1 32 24 -2 25 26 2 27 30 1 28 30 2 29 32 1 31 32 1 5 33 1 33 34 1 34 35 1 34 36 1 34 37 1', '37 40 C 15.59 -9.17 C 14.39 -12.67 C 8.31 -10.55 C 10.76 -13.37 N 16.80 -4.22 O 15.59 -6.36 C 14.38 -4.25 C 11.97 -4.27 C 9.54 -4.27 C 13.17 -9.15 C 10.76 -9.15 C 9.54 -7.06 C 6.17 -5.66 N 15.59 -4.93 O 14.38 -8.46 O 14.39 -11.25 O 9.54 -11.25 O 11.97 -12.67 O 6.98 -4.53 O 6.98 -6.79 C 13.17 -4.96 C 14.38 -7.06 C 10.76 -4.96 C 11.97 -8.46 C 8.31 -4.96 C 8.31 -6.36 C 13.17 -10.55 C 10.76 -10.55 C 10.76 -6.36 C 11.97 -11.25 C 13.17 -6.36 C 11.97 -7.06 C 18.02 -4.91 C 19.23 -4.20 F 20.44 -4.89 F 19.22 -2.80 F 20.43 -3.49 1 15 1 2 16 1 3 17 1 4 18 1 5 14 1 6 22 2 7 14 2 7 21 1 8 21 2 8 23 1 9 23 2 9 25 1 10 24 1 10 27 2 11 24 2 11 28 1 12 26 1 12 29 2 13 19 1 13 20 1 15 22 1 16 27 1 17 28 1 18 30 1 19 25 1 20 26 1 21 31 1 31 22 -1 23 29 1 32 24 -2 25 26 2 27 30 1 28 30 2 29 32 1 31 32 1 5 33 1 33 34 1 34 35 1 34 36 1 34 37 1', '37 40 C:52 15.59 -9.17 C:56 14.39 -12.67 C:56 8.31 -10.55 C:61 10.76 -13.37 N 16.80 -4.22 O 15.59 -6.36 C:141 14.38 -4.25 C:130 11.97 -4.27 C:107 9.54 -4.27 C:105 13.17 -9.15 C:105 10.76 -9.15 C:110 9.54 -7.06 C:101 6.17 -5.66 N 15.59 -4.93 O 14.38 -8.46 O 14.39 -11.25 O 9.54 -11.25 O 11.97 -12.67 O 6.98 -4.53 O 6.98 -6.79 C:127 13.17 -4.96 C:173 14.38 -7.06 C:131 10.76 -4.96 C:139 11.97 -8.46 C:147 8.31 -4.96 C:148 8.31 -6.36 C:153 13.17 -10.55 C:153 10.76 -10.55 C:130 10.76 -6.36 C:137 11.97 -11.25 C:46 13.17 -6.36 C:47 11.97 -7.06 C:52 18.02 -4.91 C 19.23 -4.20 F 20.44 -4.89 F 19.22 -2.80 F 20.43 -3.49 1 15 1 2 16 1 3 17 1 4 18 1 5 14 1 6 22 2 7 14 2 7 21 1 8 21 2 8 23 1 9 23 2 9 25 1 10 24 1 10 27 2 11 24 2 11 28 1 12 26 1 12 29 2 13 19 1 13 20 1 15 22 1 16 27 1 17 28 1 18 30 1 19 25 1 20 26 1 21 31 1 31 22 -1 23 29 1 32 24 -2 25 26 2 27 30 1 28 30 2 29 32 1 31 32 1 5 33 1 33 34 1 34 35 1 34 36 1 34 37 1', 'C25H25F3N2O7', 522.272, 'C', 'mrc85_389_38', 310, '', '', '2', 1, NULL, NULL),
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(4892, '12b-Acetoxyergost-5-ene-3b,11b-16-triol', '', 'Steroids', 'Ergostanes', '', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[C@@H:11](O)[C@@H:12](O[C:12001]([CH3:12002])=O)[C@:13]4([CH3:18])[C@@H:17]([C@H:20]([CH3:21])[CH2:22][CH2:23][CH:24]([CH3:24001])[CH:25]([CH3:26])[CH3:27])[CH:16](O)[CH2:15][C@@:14]34[H]', '[H][C@@]23CC=C1C[C@@H](O)CC[C@]1(C)[C@@]2([H])[C@@H](O)[C@@H](OC(C)=O)[C@]4(C)[C@@H]([C@H](C)CCC(C)C(C)C)C(O)C[C@@]34[H]', '[H][C@@:27]23[CH2:32][CH:120]=[C:142]1[CH2:41][C@@H:71](O)[CH2:31][CH2:26][C@:37]1([CH3:23])[C@@:53]2([H])[C@@H:70](O)[C@@H:83](O[C:170]([CH3:22])=O)[C@:46]4([CH3:11])[C@@H:55]([C@H:40]([CH3:14])[CH2:24][CH2:37][CH:35]([CH3:15])[CH:33]([CH3:18])[CH3:20])[CH:71](O)[CH2:41][C@@:57]34[H]', '38 41 C:12002 10.96 -5.96 C:27 20.53 -9.14 C:26 22.34 -7.52 C:24001 20.38 -5.40 C:21 15.43 -5.26 C:19 10.96 -8.77 C:18 14.60 -6.66 O 12.17 -3.86 O 7.32 -12.26 C:6 12.17 -12.26 C:2 8.54 -10.16 C:1 9.75 -9.46 C:16 16.75 -8.77 C:15 15.93 -9.90 C:4 9.75 -12.26 C:11 12.17 -8.07 O 13.39 -5.96 C:12001 12.17 -5.26 C:5 10.96 -11.56 C:25 20.97 -7.81 C:3 8.54 -11.56 C:24 20.03 -6.76 C:20 16.36 -6.30 C:7 13.39 -11.56 C:12 13.39 -7.37 C:22 17.73 -6.01 C:17 15.93 -7.64 C:23 18.67 -7.06 C:10 10.96 -10.16 C:14 14.60 -9.46 C:9 12.17 -9.46 C:8 13.39 -10.16 C:13 14.60 -8.07 H 12.17 -10.86 H 13.39 -8.77 H 14.68 -10.86 O 10.96 -7.37 O 18.15 -8.76 1 18 1 2 20 1 3 20 1 22 4 1 23 5 -2 29 6 -1 33 7 -1 8 18 2 21 9 -1 10 19 2 10 24 1 11 12 1 11 21 1 12 29 1 13 14 1 13 27 1 14 30 1 15 19 1 15 21 1 16 25 1 16 31 1 17 18 1 25 17 -1 19 29 1 20 22 1 22 28 1 23 26 1 27 23 -1 24 32 1 25 33 1 26 28 1 27 33 1 29 31 1 30 32 1 30 33 1 31 32 1 31 34 -2 32 35 -1 30 36 -2 16 37 -1 13 38 1', '38 41 C 10.96 -5.96 C 20.53 -9.14 C 22.34 -7.52 C 20.38 -5.40 C 15.43 -5.26 C 10.96 -8.77 C 14.60 -6.66 O 12.17 -3.86 O 7.32 -12.26 C 12.17 -12.26 C 8.54 -10.16 C 9.75 -9.46 C 16.75 -8.77 C 15.93 -9.90 C 9.75 -12.26 C 12.17 -8.07 O 13.39 -5.96 C 12.17 -5.26 C 10.96 -11.56 C 20.97 -7.81 C 8.54 -11.56 C 20.03 -6.76 C 16.36 -6.30 C 13.39 -11.56 C 13.39 -7.37 C 17.73 -6.01 C 15.93 -7.64 C 18.67 -7.06 C 10.96 -10.16 C 14.60 -9.46 C 12.17 -9.46 C 13.39 -10.16 C 14.60 -8.07 H 12.17 -10.86 H 13.39 -8.77 H 14.68 -10.86 O 10.96 -7.37 O 18.15 -8.76 1 18 1 2 20 1 3 20 1 22 4 1 23 5 -2 29 6 -1 33 7 -1 8 18 2 21 9 -1 10 19 2 10 24 1 11 12 1 11 21 1 12 29 1 13 14 1 13 27 1 14 30 1 15 19 1 15 21 1 16 25 1 16 31 1 17 18 1 25 17 -1 19 29 1 20 22 1 22 28 1 23 26 1 27 23 -1 24 32 1 25 33 1 26 28 1 27 33 1 29 31 1 30 32 1 30 33 1 31 32 1 31 34 -2 32 35 -1 30 36 -2 16 37 -1 13 38 1', '38 41 C:22 10.96 -5.96 C:20 20.53 -9.14 C:18 22.34 -7.52 C:15 20.38 -5.40 C:14 15.43 -5.26 C:23 10.96 -8.77 C:11 14.60 -6.66 O 12.17 -3.86 O 7.32 -12.26 C:120 12.17 -12.26 C:31 8.54 -10.16 C:26 9.75 -9.46 C:71 16.75 -8.77 C:41 15.93 -9.90 C:41 9.75 -12.26 C:70 12.17 -8.07 O 13.39 -5.96 C:170 12.17 -5.26 C:142 10.96 -11.56 C:33 20.97 -7.81 C:71 8.54 -11.56 C:35 20.03 -6.76 C:40 16.36 -6.30 C:32 13.39 -11.56 C:83 13.39 -7.37 C:24 17.73 -6.01 C:55 15.93 -7.64 C:37 18.67 -7.06 C:37 10.96 -10.16 C:57 14.60 -9.46 C:53 12.17 -9.46 C:27 13.39 -10.16 C:46 14.60 -8.07 H 12.17 -10.86 H 13.39 -8.77 H 14.68 -10.86 O 10.96 -7.37 O 18.15 -8.76 1 18 1 2 20 1 3 20 1 22 4 1 23 5 -2 29 6 -1 33 7 -1 8 18 2 21 9 -1 10 19 2 10 24 1 11 12 1 11 21 1 12 29 1 13 14 1 13 27 1 14 30 1 15 19 1 15 21 1 16 25 1 16 31 1 17 18 1 25 17 -1 19 29 1 20 22 1 22 28 1 23 26 1 27 23 -1 24 32 1 25 33 1 26 28 1 27 33 1 29 31 1 30 32 1 30 33 1 31 32 1 31 34 -2 32 35 -1 30 36 -2 16 37 -1 13 38 1', 'C30H50O5', 490.342, 'C', 'np_2003_158_5', 2459, '', '', '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
(4893, '11b-Acetoxyergost-5-ene-3b,12b,16-triol', '', 'Steroids', 'Ergostanes', '', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[C@@H:11](O[C:11001]([CH3:11002])=O)[C@@H:12](O)[C@:13]4([CH3:18])[C@@H:17]([C@H:20]([CH3:21])[CH2:22][CH2:23][CH:24]([CH3:24001])[CH:25]([CH3:26])[CH3:27])[CH:16](O)[CH2:15][C@@:14]34[H]', '[H][C@@]23CC=C1C[C@@H](O)CC[C@]1(C)[C@@]2([H])[C@@H](OC(C)=O)[C@@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(C)C(C)C)C(O)C[C@@]34[H]', '[H][C@@:27]23[CH2:31][CH:121]=[C:141]1[CH2:41][C@@H:71](O)[CH2:31][CH2:27][C@:36]1([CH3:22])[C@@:52]2([H])[C@@H:73](O[C:175]([CH3:22])=O)[C@@H:80](O)[C@:47]4([CH3:10])[C@@H:57]([C@H:40]([CH3:12])[CH2:23][CH2:37][CH:35]([CH3:15])[CH:33]([CH3:18])[CH3:20])[CH:72](O)[CH2:41][C@@:57]34[H]', '38 41 C:27 20.53 -8.47 C:26 22.34 -6.85 C:24001 20.38 -4.73 C:21 15.43 -4.59 C:19 10.96 -8.10 C:18 14.60 -5.99 O 7.32 -11.59 C:6 12.17 -11.59 C:2 8.54 -9.49 C:1 9.75 -8.79 C:16 16.75 -8.10 C:15 15.93 -9.23 C:4 9.75 -11.59 C:11 12.17 -7.40 O 13.39 -5.29 C:5 10.96 -10.89 C:25 20.97 -7.14 C:3 8.54 -10.89 C:24 20.03 -6.09 C:20 16.36 -5.63 C:7 13.39 -10.89 C:12 13.39 -6.70 C:22 17.73 -5.34 C:17 15.93 -6.97 C:23 18.67 -6.39 C:10 10.96 -9.49 C:14 14.60 -8.79 C:9 12.17 -8.79 C:8 13.39 -9.49 C:13 14.60 -7.40 H 12.17 -10.19 H 13.39 -8.10 H 14.68 -10.19 O 10.96 -6.70 O 18.15 -8.09 C:11001 10.96 -5.30 C:11002 9.75 -4.60 O 12.17 -4.60 1 17 1 2 17 1 19 3 1 20 4 -2 26 5 -1 30 6 -1 18 7 -1 8 16 2 8 21 1 9 10 1 9 18 1 10 26 1 11 12 1 11 24 1 12 27 1 13 16 1 13 18 1 14 22 1 14 28 1 22 15 -1 16 26 1 17 19 1 19 25 1 20 23 1 24 20 -1 21 29 1 22 30 1 23 25 1 24 30 1 26 28 1 27 29 1 27 30 1 28 29 1 28 31 -2 29 32 -1 27 33 -2 14 34 -1 11 35 1 34 36 1 36 37 1 36 38 2', '38 41 C 20.53 -8.47 C 22.34 -6.85 C 20.38 -4.73 C 15.43 -4.59 C 10.96 -8.10 C 14.60 -5.99 O 7.32 -11.59 C 12.17 -11.59 C 8.54 -9.49 C 9.75 -8.79 C 16.75 -8.10 C 15.93 -9.23 C 9.75 -11.59 C 12.17 -7.40 O 13.39 -5.29 C 10.96 -10.89 C 20.97 -7.14 C 8.54 -10.89 C 20.03 -6.09 C 16.36 -5.63 C 13.39 -10.89 C 13.39 -6.70 C 17.73 -5.34 C 15.93 -6.97 C 18.67 -6.39 C 10.96 -9.49 C 14.60 -8.79 C 12.17 -8.79 C 13.39 -9.49 C 14.60 -7.40 H 12.17 -10.19 H 13.39 -8.10 H 14.68 -10.19 O 10.96 -6.70 O 18.15 -8.09 C 10.96 -5.30 C 9.75 -4.60 O 12.17 -4.60 1 17 1 2 17 1 19 3 1 20 4 -2 26 5 -1 30 6 -1 18 7 -1 8 16 2 8 21 1 9 10 1 9 18 1 10 26 1 11 12 1 11 24 1 12 27 1 13 16 1 13 18 1 14 22 1 14 28 1 22 15 -1 16 26 1 17 19 1 19 25 1 20 23 1 24 20 -1 21 29 1 22 30 1 23 25 1 24 30 1 26 28 1 27 29 1 27 30 1 28 29 1 28 31 -2 29 32 -1 27 33 -2 14 34 -1 11 35 1 34 36 1 36 37 1 36 38 2', '38 41 C:20 20.53 -8.47 C:18 22.34 -6.85 C:15 20.38 -4.73 C:12 15.43 -4.59 C:22 10.96 -8.10 C:10 14.60 -5.99 O 7.32 -11.59 C:121 12.17 -11.59 C:31 8.54 -9.49 C:27 9.75 -8.79 C:72 16.75 -8.10 C:41 15.93 -9.23 C:41 9.75 -11.59 C:73 12.17 -7.40 O 13.39 -5.29 C:141 10.96 -10.89 C:33 20.97 -7.14 C:71 8.54 -10.89 C:35 20.03 -6.09 C:40 16.36 -5.63 C:31 13.39 -10.89 C:80 13.39 -6.70 C:23 17.73 -5.34 C:57 15.93 -6.97 C:37 18.67 -6.39 C:36 10.96 -9.49 C:57 14.60 -8.79 C:52 12.17 -8.79 C:27 13.39 -9.49 C:47 14.60 -7.40 H 12.17 -10.19 H 13.39 -8.10 H 14.68 -10.19 O 10.96 -6.70 O 18.15 -8.09 C:175 10.96 -5.30 C:22 9.75 -4.60 O 12.17 -4.60 1 17 1 2 17 1 19 3 1 20 4 -2 26 5 -1 30 6 -1 18 7 -1 8 16 2 8 21 1 9 10 1 9 18 1 10 26 1 11 12 1 11 24 1 12 27 1 13 16 1 13 18 1 14 22 1 14 28 1 22 15 -1 16 26 1 17 19 1 19 25 1 20 23 1 24 20 -1 21 29 1 22 30 1 23 25 1 24 30 1 26 28 1 27 29 1 27 30 1 28 29 1 28 31 -2 29 32 -1 27 33 -2 14 34 -1 11 35 1 34 36 1 36 37 1 36 38 2', 'C30H50O5', 490.342, 'C', 'np_2003_158_6', 2459, '', '', '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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(4905, 'Stephaflavone B', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:304001]O[c:304]6[cH:303][cH:302][c:301]([c:202]5[cH:203][c:204](=O)[c:210]4[c:205](O)[c:206]([c:3]3[c:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)o[c:9]2[cH:8][c:7](O[CH3:7001])[cH:6][c:5](O)[c:10]2[c:4]3=O)[c:207](O[CH3:207001])[cH:208][c:209]4o5)[cH:306][cH:305]6', 'COc6ccc(c5cc(=O)c4c(O)c(c3c(c1ccc(O)cc1)oc2cc(OC)cc(O)c2c3=O)c(OC)cc4o5)cc6', '[CH3:55]O[c:163]6[cH:114][cH:128][c:123]([c:164]5[cH:104][c:181](=O)[c:105]4[c:159](O)[c:106]([c:111]3[c:164]([c:124]1[cH:130][cH:115][c:160](O)[cH:115][cH:130]1)o[c:158]2[cH:92][c:166](O[CH3:56])[cH:98][c:162](O)[c:105]2[c:181]3=O)[c:164](O[CH3:56])[cH:91][c:158]4o5)[cH:128][cH:114]6', '43 48 C:304001 24.05 -16.38 C:7001 7.05 -6.57 C:207001 13.12 -14.28 O 17.98 -8.67 O 11.91 -12.18 O 17.98 -5.86 O 9.47 -12.18 O 16.56 -9.31 C:105 16.76 -7.97 C:103 15.54 -5.86 C:303 21.62 -14.98 C:305 22.84 -12.88 C:106 15.54 -8.67 C:102 14.33 -6.57 C:302 20.40 -14.28 C:306 21.62 -12.18 C:6 8.26 -10.07 C:203 19.19 -10.77 C:8 9.47 -7.97 C:208 15.54 -12.88 O 24.05 -14.98 O 7.05 -7.97 O 13.12 -12.88 O 17.98 -12.88 O 11.91 -7.97 C:104 16.76 -6.57 C:304 22.84 -14.28 C:7 8.26 -8.67 C:5 9.47 -10.77 C:301 20.40 -12.88 C:101 14.33 -7.97 C:207 14.33 -12.18 C:202 19.19 -12.18 C:205 15.54 -10.07 C:2 13.12 -8.67 C:206 14.33 -10.77 C:3 13.12 -10.07 C:204 17.98 -10.07 C:4 11.91 -10.77 C:9 10.68 -8.67 C:209 16.76 -12.18 C:10 10.68 -10.07 C:210 16.76 -10.77 1 21 1 2 22 1 3 23 1 4 38 2 5 39 2 6 26 1 7 29 1 8 34 1 9 13 1 9 26 2 10 14 2 10 26 1 11 15 1 11 27 2 12 16 2 12 27 1 13 31 2 14 31 1 15 30 2 16 30 1 17 28 2 17 29 1 18 33 2 18 38 1 19 28 1 19 40 2 20 32 1 20 41 2 21 27 1 22 28 1 23 32 1 24 33 1 24 41 1 25 35 1 25 40 1 29 42 2 30 33 1 31 35 1 32 36 2 34 36 1 34 43 2 35 37 2 36 37 1 37 39 1 38 43 1 39 42 1 40 42 1 41 43 1', '43 48 C 24.05 -16.38 C 7.05 -6.57 C 13.12 -14.28 O 17.98 -8.67 O 11.91 -12.18 O 17.98 -5.86 O 9.47 -12.18 O 16.56 -9.31 C 16.76 -7.97 C 15.54 -5.86 C 21.62 -14.98 C 22.84 -12.88 C 15.54 -8.67 C 14.33 -6.57 C 20.40 -14.28 C 21.62 -12.18 C 8.26 -10.07 C 19.19 -10.77 C 9.47 -7.97 C 15.54 -12.88 O 24.05 -14.98 O 7.05 -7.97 O 13.12 -12.88 O 17.98 -12.88 O 11.91 -7.97 C 16.76 -6.57 C 22.84 -14.28 C 8.26 -8.67 C 9.47 -10.77 C 20.40 -12.88 C 14.33 -7.97 C 14.33 -12.18 C 19.19 -12.18 C 15.54 -10.07 C 13.12 -8.67 C 14.33 -10.77 C 13.12 -10.07 C 17.98 -10.07 C 11.91 -10.77 C 10.68 -8.67 C 16.76 -12.18 C 10.68 -10.07 C 16.76 -10.77 1 21 1 2 22 1 3 23 1 4 38 2 5 39 2 6 26 1 7 29 1 8 34 1 9 13 1 9 26 2 10 14 2 10 26 1 11 15 1 11 27 2 12 16 2 12 27 1 13 31 2 14 31 1 15 30 2 16 30 1 17 28 2 17 29 1 18 33 2 18 38 1 19 28 1 19 40 2 20 32 1 20 41 2 21 27 1 22 28 1 23 32 1 24 33 1 24 41 1 25 35 1 25 40 1 29 42 2 30 33 1 31 35 1 32 36 2 34 36 1 34 43 2 35 37 2 36 37 1 37 39 1 38 43 1 39 42 1 40 42 1 41 43 1', '43 48 C:55 24.05 -16.38 C:56 7.05 -6.57 C:56 13.12 -14.28 O 17.98 -8.67 O 11.91 -12.18 O 17.98 -5.86 O 9.47 -12.18 O 16.56 -9.31 C:115 16.76 -7.97 C:115 15.54 -5.86 C:114 21.62 -14.98 C:114 22.84 -12.88 C:130 15.54 -8.67 C:130 14.33 -6.57 C:128 20.40 -14.28 C:128 21.62 -12.18 C:98 8.26 -10.07 C:104 19.19 -10.77 C:92 9.47 -7.97 C:91 15.54 -12.88 O 24.05 -14.98 O 7.05 -7.97 O 13.12 -12.88 O 17.98 -12.88 O 11.91 -7.97 C:160 16.76 -6.57 C:163 22.84 -14.28 C:166 8.26 -8.67 C:162 9.47 -10.77 C:123 20.40 -12.88 C:124 14.33 -7.97 C:164 14.33 -12.18 C:164 19.19 -12.18 C:159 15.54 -10.07 C:164 13.12 -8.67 C:106 14.33 -10.77 C:111 13.12 -10.07 C:181 17.98 -10.07 C:181 11.91 -10.77 C:158 10.68 -8.67 C:158 16.76 -12.18 C:105 10.68 -10.07 C:105 16.76 -10.77 1 21 1 2 22 1 3 23 1 4 38 2 5 39 2 6 26 1 7 29 1 8 34 1 9 13 1 9 26 2 10 14 2 10 26 1 11 15 1 11 27 2 12 16 2 12 27 1 13 31 2 14 31 1 15 30 2 16 30 1 17 28 2 17 29 1 18 33 2 18 38 1 19 28 1 19 40 2 20 32 1 20 41 2 21 27 1 22 28 1 23 32 1 24 33 1 24 41 1 25 35 1 25 40 1 29 42 2 30 33 1 31 35 1 32 36 2 34 36 1 34 43 2 35 37 2 36 37 1 37 39 1 38 43 1 39 42 1 40 42 1 41 43 1', 'C33H24O10', 580.347, 'C', 'ph_58_563_2', 2066, '', '', '1', 1, NULL, NULL),
(4906, 'Vaccaroside E', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]16[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:301]3O[C@H:305]([CH3:306])[C@H:304](O[C:304001]([CH3:304002])=O)[C@H:303](O[C@@H:601]2O[C@H:604]([CH2:605]O)[C@@H:603](O)[C@@H:602]2O)[C@H:302]3O[C@@H:401]5O[C@@H:405]([CH3:406])[C@H:404](O[C@@H:501]4O[CH2:505][C@@H:504](O)[C@H:503](O)[C@H:502]4O)[C@@H:403](O)[C@H:402]5O)[C@H:16](O)[CH2:15][C@:14]7([CH3:27])[C:13]6=[CH:12][CH2:11][C@@:9]%10([H])[C@@:8]7([CH3:26])[CH2:7][CH2:6][C@@:5]%11([H])[C@:4]([CH3:24])([CH:23]=O)[C@@H:3](O[C@@H:101]8O[C@H:105]([C:106](=O)O)[C@@H:104](O)[C@H:103](O)[C@H:102]8O[C@@H:201]9O[C@H:205]([CH2:206]O)[C@H:204](O)[C@H:203](O)[C@H:202]9O)[CH2:2][CH2:1][C@:10]%10%11[CH3:25]', 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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
(4910, '', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]5%10[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C:13]4(O[C:12001]([CH3:12002])=O)[C@:18]1([H])[CH2:19][C@:20]2([CH3:29])[CH2:21][CH2:22][C@:17]1([CH2:28]O[CH:30]2O)[C@H:16](O)[CH2:15][C@@:14]34[CH3:27])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O[C@@H:101]8O[CH2:105][C@H:104](O[C@@H:301]6O[C@H:305]([CH2:306]O[C:306001]([CH3:306002])=O)[C@@H:304](O[C:304001]([CH3:304002])=O)[C@H:303](O[C:303001]([CH3:303002])=O)[C@H:302]6O[C@@H:401]7O[C@@H:405]([CH3:406])[C@@H:404](O[C:404001]([CH3:404002])=O)[C@H:403](O[C:403001]([CH3:403002])=O)[C@H:402]7O[C:402001]([CH3:402002])=O)[C@H:103](O[C:103001]([CH3:103002])=O)[C@H:102]8O[C@@H:201]9O[C@H:205]([CH2:206]O[C:206001]([CH3:206002])=O)[C@@H:204](O[C:204001]([CH3:204002])=O)[C@H:203](O[C:203001]([CH3:203002])=O)[C@H:202]9O[C:202001]([CH3:202002])=O)[C@@:4]%10([CH3:24])[CH3:23]', '[H][C@@]5%10CC[C@]3(C)[C@]([H])(CCC4(OC(C)=O)[C@]1([H])C[C@]2(C)CC[C@]1(COC2O)[C@H](O)C[C@@]34C)[C@@]5(C)CC[C@H](O[C@@H]8OC[C@H](O[C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6O[C@@H]7O[C@@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7OC(C)=O)[C@H](OC(C)=O)[C@H]8O[C@@H]9O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]9OC(C)=O)[C@@]%10(C)C', '[H][C@@:55]5%10[CH2:17][CH2:34][C@:43]3([CH3:18])[C@:50]([H])([CH2:18][CH2:32][C:86]4(O[C:9999]([CH3:9999])=O)[C@:56]1([H])[CH2:45][C@:37]2([CH3:28])[CH2:37][CH2:26][C@:45]1([CH2:75]O[CH:72]2O)[C@H:78](O)[CH2:45][C@@:50]34[CH3:21])[C@@:39]5([CH3:16])[CH2:37][CH2:26][C@H:89](O[C@@H:102]8O[CH2:62][C@H:69](O[C@@H:102]6O[C@H:72]([CH2:62]O[C:9999]([CH3:9999])=O)[C@@H:69](O[C:9999]([CH3:9999])=O)[C@H:74](O[C:9999]([CH3:9999])=O)[C@H:76]6O[C@@H:97]7O[C@@H:67]([CH3:18])[C@@H:71](O[C:9999]([CH3:9999])=O)[C@H:70](O[C:9999]([CH3:9999])=O)[C@H:72]7O[C:9999]([CH3:9999])=O)[C@H:71](O[C:9999]([CH3:9999])=O)[C@H:75]8O[C@@H:101]9O[C@H:72]([CH2:62]O[C:9999]([CH3:9999])=O)[C@@H:68](O[C:9999]([CH3:9999])=O)[C@H:73](O[C:9999]([CH3:9999])=O)[C@H:71]9O[C:9999]([CH3:9999])=O)[C@@:39]%10([CH3:16])[CH3:28]', '115 124 H 23.59 -11.29 H 24.91 -9.13 H 28.53 -7.39 C:306002 21.19 -4.71 C:206002 10.84 -13.05 C:404002 6.82 -2.19 C:103002 12.89 -11.06 C:204002 13.50 -18.76 C:304002 16.34 -0.64 C:402002 9.33 -10.45 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(4913, 'Threo-carolignan K', 'Threo-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methoxycinnamoyloxy)-2-{4-[3-(4-hydroxycinnamoyloxy)-1-propenyl]-2-methoxyphenoxy}-1-propanol', 'Lignans', 'Neolignans', 'Benzofurans', '[CH3:403001]O[c:403]4[cH:402][c:401]([CH:92]=[CH:91][C:3001](=O)O[CH2:3][C@H:2](O[c:201]2[cH:206][cH:205][c:204]([CH:301]=[CH:302][CH2:303]O[C:303001](=O)[CH:191]=[CH:192][c:501]1[cH:502][cH:503][c:504](O)[cH:505][cH:506]1)[cH:203][c:202]2O[CH3:202001])[C@H:1](O)[c:101]3[cH:106][cH:105][c:104](O)[c:103](O[CH3:103001])[cH:102]3)[cH:406][cH:405][c:404]4O', 'COc4cc(C=CC(=O)OC[C@H](Oc2ccc(C=CCOC(=O)C=Cc1ccc(O)cc1)cc2OC)[C@H](O)c3ccc(O)c(OC)c3)ccc4O', '[CH3:56]O[c:147]4[cH:109][c:127]([CH:146]=[CH:114][C:167](=O)O[CH2:63][C@H:86](O[c:148]2[cH:120][cH:120][c:132]([CH:134]=[CH:123][CH2:65]O[C:167](=O)[CH:115]=[CH:145][c:127]1[cH:130][cH:116][c:158](O)[cH:116][cH:130]1)[cH:110][c:151]2O[CH3:56])[C@H:74](O)[c:131]3[cH:120][cH:115][c:146](O)[c:147](O[CH3:56])[cH:109]3)[cH:123][cH:115][c:148]4O', '51 54 C:403001 12.28 -11.76 C:103001 30.47 -13.86 C:202001 25.62 -8.26 O 14.71 -6.16 O 20.77 -13.86 O 7.43 -10.36 O 13.50 -9.66 O 30.47 -9.66 O 25.62 -13.86 C:302 18.35 -8.26 C:191 13.50 -8.26 C:91 19.56 -11.76 C:301 19.56 -7.56 C:192 12.28 -7.56 C:92 18.35 -12.46 C:505 9.85 -10.36 C:503 8.64 -8.26 C:506 11.06 -9.66 C:502 9.85 -7.56 C:406 17.13 -10.36 C:205 20.77 -9.66 C:405 15.92 -9.66 C:105 28.05 -9.66 C:106 26.83 -10.36 C:206 21.98 -10.36 C:402 15.92 -12.46 C:203 21.98 -7.56 C:102 28.05 -12.46 C:303 17.13 -7.56 C:3 23.20 -12.46 O 13.50 -12.46 O 30.47 -12.46 O 24.41 -7.56 O 15.92 -8.26 O 21.98 -11.76 O 24.41 -10.36 C:303001 14.71 -7.56 C:3001 20.77 -12.46 C:504 8.64 -9.66 C:501 11.06 -8.26 C:204 20.77 -8.26 C:401 17.13 -11.76 C:404 14.71 -10.36 C:104 29.26 -10.36 C:101 26.83 -11.76 C:403 14.71 -11.76 C:103 29.26 -11.76 C:201 23.20 -9.66 C:202 23.20 -8.26 C:1 25.62 -12.46 C:2 24.41 -11.76 1 31 1 2 32 1 3 33 1 4 37 2 5 38 2 6 39 1 7 43 1 8 44 1 50 9 -1 10 13 2 10 29 1 11 14 2 11 37 1 12 15 2 12 38 1 13 41 1 14 40 1 15 42 1 16 18 2 16 39 1 17 19 1 17 39 2 18 40 1 19 40 2 20 22 1 20 42 2 21 25 1 21 41 2 22 43 2 23 24 2 23 44 1 24 45 1 25 48 2 26 42 1 26 46 2 27 41 1 27 49 2 28 45 2 28 47 1 29 34 1 30 35 1 30 51 1 31 46 1 32 47 1 33 49 1 34 37 1 35 38 1 36 48 1 51 36 -2 43 46 1 44 47 2 45 50 1 48 49 1 50 51 1', '51 54 C 12.28 -11.76 C 30.47 -13.86 C 25.62 -8.26 O 14.71 -6.16 O 20.77 -13.86 O 7.43 -10.36 O 13.50 -9.66 O 30.47 -9.66 O 25.62 -13.86 C 18.35 -8.26 C 13.50 -8.26 C 19.56 -11.76 C 19.56 -7.56 C 12.28 -7.56 C 18.35 -12.46 C 9.85 -10.36 C 8.64 -8.26 C 11.06 -9.66 C 9.85 -7.56 C 17.13 -10.36 C 20.77 -9.66 C 15.92 -9.66 C 28.05 -9.66 C 26.83 -10.36 C 21.98 -10.36 C 15.92 -12.46 C 21.98 -7.56 C 28.05 -12.46 C 17.13 -7.56 C 23.20 -12.46 O 13.50 -12.46 O 30.47 -12.46 O 24.41 -7.56 O 15.92 -8.26 O 21.98 -11.76 O 24.41 -10.36 C 14.71 -7.56 C 20.77 -12.46 C 8.64 -9.66 C 11.06 -8.26 C 20.77 -8.26 C 17.13 -11.76 C 14.71 -10.36 C 29.26 -10.36 C 26.83 -11.76 C 14.71 -11.76 C 29.26 -11.76 C 23.20 -9.66 C 23.20 -8.26 C 25.62 -12.46 C 24.41 -11.76 1 31 1 2 32 1 3 33 1 4 37 2 5 38 2 6 39 1 7 43 1 8 44 1 50 9 -1 10 13 2 10 29 1 11 14 2 11 37 1 12 15 2 12 38 1 13 41 1 14 40 1 15 42 1 16 18 2 16 39 1 17 19 1 17 39 2 18 40 1 19 40 2 20 22 1 20 42 2 21 25 1 21 41 2 22 43 2 23 24 2 23 44 1 24 45 1 25 48 2 26 42 1 26 46 2 27 41 1 27 49 2 28 45 2 28 47 1 29 34 1 30 35 1 30 51 1 31 46 1 32 47 1 33 49 1 34 37 1 35 38 1 36 48 1 51 36 -2 43 46 1 44 47 2 45 50 1 48 49 1 50 51 1', '51 54 C:56 12.28 -11.76 C:56 30.47 -13.86 C:56 25.62 -8.26 O 14.71 -6.16 O 20.77 -13.86 O 7.43 -10.36 O 13.50 -9.66 O 30.47 -9.66 O 25.62 -13.86 C:123 18.35 -8.26 C:115 13.50 -8.26 C:114 19.56 -11.76 C:134 19.56 -7.56 C:145 12.28 -7.56 C:146 18.35 -12.46 C:116 9.85 -10.36 C:116 8.64 -8.26 C:130 11.06 -9.66 C:130 9.85 -7.56 C:123 17.13 -10.36 C:120 20.77 -9.66 C:115 15.92 -9.66 C:115 28.05 -9.66 C:120 26.83 -10.36 C:120 21.98 -10.36 C:109 15.92 -12.46 C:110 21.98 -7.56 C:109 28.05 -12.46 C:65 17.13 -7.56 C:63 23.20 -12.46 O 13.50 -12.46 O 30.47 -12.46 O 24.41 -7.56 O 15.92 -8.26 O 21.98 -11.76 O 24.41 -10.36 C:167 14.71 -7.56 C:167 20.77 -12.46 C:158 8.64 -9.66 C:127 11.06 -8.26 C:132 20.77 -8.26 C:127 17.13 -11.76 C:148 14.71 -10.36 C:146 29.26 -10.36 C:131 26.83 -11.76 C:147 14.71 -11.76 C:147 29.26 -11.76 C:148 23.20 -9.66 C:151 23.20 -8.26 C:74 25.62 -12.46 C:86 24.41 -11.76 1 31 1 2 32 1 3 33 1 4 37 2 5 38 2 6 39 1 7 43 1 8 44 1 50 9 -1 10 13 2 10 29 1 11 14 2 11 37 1 12 15 2 12 38 1 13 41 1 14 40 1 15 42 1 16 18 2 16 39 1 17 19 1 17 39 2 18 40 1 19 40 2 20 22 1 20 42 2 21 25 1 21 41 2 22 43 2 23 24 2 23 44 1 24 45 1 25 48 2 26 42 1 26 46 2 27 41 1 27 49 2 28 45 2 28 47 1 29 34 1 30 35 1 30 51 1 31 46 1 32 47 1 33 49 1 34 37 1 35 38 1 36 48 1 51 36 -2 43 46 1 44 47 2 45 50 1 48 49 1 50 51 1', 'C39H38O12', 698.41, 'C', 'ph56_759_3', 2002, '', '', '1', 1, NULL, NULL),
(4914, 'Threo-carolignan H', 'Threo-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[3-(4-hydroxy-3-methoxycinnamoyloxy)propyl]-2-methoxyphenoxy}-1,3-propanodiol', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:403001]O[c:403]3[cH:402][c:401]([CH:92]=[CH:91][C:303001](=O)O[CH2:303][CH:302]=[CH:301][c:204]2[cH:205][cH:206][c:201](O[C@@H:2]([CH2:3]O)[C@H:1](O)[c:101]1[cH:106][cH:105][c:104](O)[c:103](O[CH3:103001])[cH:102]1)[c:202](O[CH3:202001])[cH:203]2)[cH:406][cH:405][c:404]3O', 'COc3cc(C=CC(=O)OCC=Cc2ccc(O[C@@H](CO)[C@H](O)c1ccc(O)c(OC)c1)c(OC)c2)ccc3O', '[CH3:56]O[c:147]3[cH:109][c:127]([CH:145]=[CH:115][C:167](=O)O[CH2:64][CH:30]=[CH:32][c:138]2[cH:121][cH:121][c:146](O[C@@H:90]([CH2:61]O)[C@H:74](O)[c:131]1[cH:120][cH:114][c:146](O)[c:147](O[CH3:56])[cH:109]1)[c:151](O[CH3:56])[cH:112]2)[cH:123][cH:115][c:148]3O', '40 42 C:403001 7.39 -6.16 C:103001 30.42 -13.86 C:202001 25.57 -8.26 O 14.67 -6.16 O 7.39 -10.36 O 30.42 -9.66 O 25.57 -13.86 C:302 18.30 -8.26 C:91 13.46 -8.26 C:301 19.51 -7.56 C:92 12.24 -7.56 C:406 11.02 -9.66 C:405 9.81 -10.36 C:105 28.00 -9.66 C:106 26.78 -10.36 C:402 9.81 -7.56 C:203 21.93 -7.56 C:205 20.72 -9.66 C:102 28.00 -12.46 C:303 17.09 -7.56 C:3 23.15 -12.46 O 7.39 -7.56 O 30.42 -12.46 O 24.36 -7.56 O 15.88 -8.26 O 21.93 -11.76 O 24.36 -10.36 C:303001 14.67 -7.56 C:401 11.02 -8.26 C:204 20.72 -8.26 C:404 8.60 -9.66 C:104 29.21 -10.36 C:101 26.78 -11.76 C:403 8.60 -8.26 C:103 29.21 -11.76 C:202 23.15 -8.26 C:206 21.93 -10.36 C:201 23.15 -9.66 C:1 25.57 -12.46 C:2 24.36 -11.76 1 22 1 2 23 1 3 24 1 4 28 2 5 31 1 6 32 1 39 7 -1 8 10 2 8 20 1 9 11 2 9 28 1 10 30 1 11 29 1 12 13 2 12 29 1 13 31 1 14 15 2 14 32 1 15 33 1 16 29 2 16 34 1 17 30 1 17 36 2 18 30 2 18 37 1 19 33 2 19 35 1 20 25 1 21 26 1 21 40 1 22 34 1 23 35 1 24 36 1 25 28 1 27 38 1 40 27 -2 31 34 2 32 35 2 33 39 1 36 38 1 37 38 2 39 40 1', '40 42 C 7.39 -6.16 C 30.42 -13.86 C 25.57 -8.26 O 14.67 -6.16 O 7.39 -10.36 O 30.42 -9.66 O 25.57 -13.86 C 18.30 -8.26 C 13.46 -8.26 C 19.51 -7.56 C 12.24 -7.56 C 11.02 -9.66 C 9.81 -10.36 C 28.00 -9.66 C 26.78 -10.36 C 9.81 -7.56 C 21.93 -7.56 C 20.72 -9.66 C 28.00 -12.46 C 17.09 -7.56 C 23.15 -12.46 O 7.39 -7.56 O 30.42 -12.46 O 24.36 -7.56 O 15.88 -8.26 O 21.93 -11.76 O 24.36 -10.36 C 14.67 -7.56 C 11.02 -8.26 C 20.72 -8.26 C 8.60 -9.66 C 29.21 -10.36 C 26.78 -11.76 C 8.60 -8.26 C 29.21 -11.76 C 23.15 -8.26 C 21.93 -10.36 C 23.15 -9.66 C 25.57 -12.46 C 24.36 -11.76 1 22 1 2 23 1 3 24 1 4 28 2 5 31 1 6 32 1 39 7 -1 8 10 2 8 20 1 9 11 2 9 28 1 10 30 1 11 29 1 12 13 2 12 29 1 13 31 1 14 15 2 14 32 1 15 33 1 16 29 2 16 34 1 17 30 1 17 36 2 18 30 2 18 37 1 19 33 2 19 35 1 20 25 1 21 26 1 21 40 1 22 34 1 23 35 1 24 36 1 25 28 1 27 38 1 40 27 -2 31 34 2 32 35 2 33 39 1 36 38 1 37 38 2 39 40 1', '40 42 C:56 7.39 -6.16 C:56 30.42 -13.86 C:56 25.57 -8.26 O 14.67 -6.16 O 7.39 -10.36 O 30.42 -9.66 O 25.57 -13.86 C:30 18.30 -8.26 C:115 13.46 -8.26 C:32 19.51 -7.56 C:145 12.24 -7.56 C:123 11.02 -9.66 C:115 9.81 -10.36 C:114 28.00 -9.66 C:120 26.78 -10.36 C:109 9.81 -7.56 C:112 21.93 -7.56 C:121 20.72 -9.66 C:109 28.00 -12.46 C:64 17.09 -7.56 C:61 23.15 -12.46 O 7.39 -7.56 O 30.42 -12.46 O 24.36 -7.56 O 15.88 -8.26 O 21.93 -11.76 O 24.36 -10.36 C:167 14.67 -7.56 C:127 11.02 -8.26 C:138 20.72 -8.26 C:148 8.60 -9.66 C:146 29.21 -10.36 C:131 26.78 -11.76 C:147 8.60 -8.26 C:147 29.21 -11.76 C:151 23.15 -8.26 C:121 21.93 -10.36 C:146 23.15 -9.66 C:74 25.57 -12.46 C:90 24.36 -11.76 1 22 1 2 23 1 3 24 1 4 28 2 5 31 1 6 32 1 39 7 -1 8 10 2 8 20 1 9 11 2 9 28 1 10 30 1 11 29 1 12 13 2 12 29 1 13 31 1 14 15 2 14 32 1 15 33 1 16 29 2 16 34 1 17 30 1 17 36 2 18 30 2 18 37 1 19 33 2 19 35 1 20 25 1 21 26 1 21 40 1 22 34 1 23 35 1 24 36 1 25 28 1 27 38 1 40 27 -2 31 34 2 32 35 2 33 39 1 36 38 1 37 38 2 39 40 1', 'C30H32O10', 552.315, 'C', 'ph_56_759_4', 2002, '', '', '1', 1, NULL, NULL),
(4915, 'Boehmenan', '2-(4-Hidroxy-3-methoxyphenyl)-5-[3-(4-hydroxy-3-methoxycinnamoyloxy)propyl]-3-(4-hydroxy-3-methoxycinnamoyloxymethyl)-7-methoxybenzodihydrofuran', 'Lignans', 'Neolignans', 'Benzofurans', '[CH3:507]O[c:503]5[cH:502][c:501]([CH:92]=[CH:91][C:201001](=O)O[CH2:201][C@@H:3]3[c:9]2[cH:4][c:5]([CH2:301][CH2:302][CH2:303]O[C:303001](=O)[CH:191]=[CH:192][C:401]1=[CH:402][CH:403](O[CH3:403001])[CH:404](O)[CH:405]=[CH:406]1)[cH:6][c:7](O[CH3:7001])[c:8]2O[C@H:2]3[c:101]4[cH:106][cH:105][c:104](O)[c:103](O[CH3:103001])[cH:102]4)[cH:506][cH:505][c:504]5O', 'COc5cc(C=CC(=O)OC[C@@H]3c2cc(CCCOC(=O)C=CC1=CC(OC)C(O)C=C1)cc(OC)c2O[C@H]3c4ccc(O)c(OC)c4)ccc5O', 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-12.89 C 15.37 -13.62 C 22.93 -6.16 C 21.72 -8.26 C 26.71 -11.69 C 19.29 -6.86 C 18.08 -6.16 C 20.50 -6.16 C 22.28 -11.37 O 13.06 -14.37 O 28.81 -12.89 O 25.35 -6.16 O 8.37 -6.16 O 16.87 -6.86 O 20.91 -11.08 O 25.18 -9.20 C 12.02 -6.86 C 15.65 -6.16 C 19.98 -12.12 C 16.30 -12.58 C 13.56 -12.00 C 26.71 -14.11 C 21.72 -6.86 C 25.31 -11.69 C 14.00 -13.33 C 27.41 -12.89 C 24.14 -6.86 C 22.93 -8.96 C 24.14 -8.26 C 9.59 -8.26 C 9.59 -6.86 C 23.22 -10.33 C 24.61 -10.48 1 29 1 2 30 1 3 31 1 4 32 1 5 37 2 6 38 2 7 40 1 8 41 1 9 49 1 10 11 2 10 36 1 11 37 1 12 14 2 12 38 1 13 15 2 13 36 1 14 39 1 15 49 1 16 36 2 16 50 1 17 18 1 17 39 2 18 40 2 19 20 1 19 41 2 20 43 2 21 39 1 21 44 2 22 42 1 22 46 2 23 42 2 23 47 1 24 43 1 24 45 2 25 26 1 25 27 1 26 33 1 27 42 1 28 34 1 51 28 -2 29 44 1 30 45 1 31 46 1 32 50 1 33 37 1 34 38 1 35 48 1 35 52 1 40 44 1 41 45 1 52 43 -1 46 48 1 47 48 2 47 51 1 49 50 1 51 52 1', '52 56 C:56 11.69 -14.08 C:56 29.51 -14.11 C:56 26.57 -6.86 C:56 8.33 -4.76 O 15.65 -4.76 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19 41 2 20 43 2 21 39 1 21 44 2 22 42 1 22 46 2 23 42 2 23 47 1 24 43 1 24 45 2 25 26 1 25 27 1 26 33 1 27 42 1 28 34 1 51 28 -2 29 44 1 30 45 1 31 46 1 32 50 1 33 37 1 34 38 1 35 48 1 35 52 1 40 44 1 41 45 1 52 43 -1 46 48 1 47 48 2 47 51 1 49 50 1 51 52 1', 'C40H42O12', 714.421, 'C', 'ph56_759_5', 2002, '', '', '1', 1, NULL, NULL),
(4916, 'Erythro-carolignan E', 'Erythro-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methoxycinnamoyloxy)-2-{4-[3-(4-hydroxy-3-methoxycinnamoyloxy)propyl]-2-methoxyphenoxy}-1-propano', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:507]O[c:503]4[cH:502][c:501]([CH:192]=[CH:191][C:303001](=O)O[CH2:303][CH:302]=[CH:301][c:204]3[cH:205][cH:206][c:201](O[C@@H:2]([CH2:3]O[C:3001](=O)[CH:91]=[CH:92][c:401]1[cH:406][cH:405][c:404](O)[c:403](O[CH3:403001])[cH:402]1)[C@@H:1](O)[c:101]2[cH:106][cH:105][c:104](O)[c:103](O[CH3:103001])[cH:102]2)[c:202](O[CH3:202001])[cH:203]3)[cH:506][cH:505][c:504]4O', 'COc4cc(C=CC(=O)OCC=Cc3ccc(O[C@@H](COC(=O)C=Cc1ccc(O)c(OC)c1)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c3)ccc4O', 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(4917, 'Threo-carolignan E', 'Threo-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methoxycinnamoyloxy)-2-{4-[3-(4-hydroxy-3-methoxycinnamoyloxy)propyl]-2-methoxyphenoxy}-1-propanol', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:507]O[c:503]4[cH:502][c:501]([CH:192]=[CH:191][C:303001](=O)O[CH2:303][CH:302]=[CH:301][c:204]3[cH:205][cH:206][c:201](O[C@@H:2]([CH2:3]O[C:3001](=O)[CH:91]=[CH:92][c:401]1[cH:406][cH:405][c:404](O)[c:403](O[CH3:403001])[cH:402]1)[C@H:1](O)[c:101]2[cH:106][cH:105][c:104](O)[c:103](O[CH3:103001])[cH:102]2)[c:202](O[CH3:202001])[cH:203]3)[cH:506][cH:505][c:504]4O', 'COc4cc(C=CC(=O)OCC=Cc3ccc(O[C@@H](COC(=O)C=Cc1ccc(O)c(OC)c1)[C@H](O)c2ccc(O)c(OC)c2)c(OC)c3)ccc4O', '[CH3:56]O[c:147]4[cH:109][c:127]([CH:145]=[CH:115][C:167](=O)O[CH2:64][CH:30]=[CH:32][c:137]3[cH:121][cH:121][c:146](O[C@@H:86]([CH2:63]O[C:167](=O)[CH:115]=[CH:146][c:127]1[cH:123][cH:115][c:148](O)[c:147](O[CH3:56])[cH:109]1)[C@H:74](O)[c:131]2[cH:120][cH:114][c:146](O)[c:147](O[CH3:56])[cH:109]2)[c:151](O[CH3:56])[cH:112]3)[cH:123][cH:115][c:148]4O', '53 56 C:507 7.38 -6.16 C:403001 12.23 -11.76 C:103001 30.42 -13.86 C:202001 25.57 -8.26 O 14.66 -6.16 O 20.72 -13.86 O 7.38 -10.36 O 13.45 -9.66 O 30.42 -9.66 O 25.57 -13.86 C:302 18.30 -8.26 C:191 13.45 -8.26 C:91 19.51 -11.76 C:301 19.51 -7.56 C:192 12.23 -7.56 C:92 18.30 -12.46 C:506 11.01 -9.66 C:406 17.08 -10.36 C:205 20.72 -9.66 C:505 9.80 -10.36 C:405 15.87 -9.66 C:105 28.00 -9.66 C:106 26.78 -10.36 C:206 21.93 -10.36 C:502 9.80 -7.56 C:402 15.87 -12.46 C:203 21.93 -7.56 C:102 28.00 -12.46 C:303 17.08 -7.56 C:3 23.15 -12.46 O 7.38 -7.56 O 13.45 -12.46 O 30.42 -12.46 O 24.36 -7.56 O 15.87 -8.26 O 21.93 -11.76 O 24.36 -10.36 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15 41 1 16 42 1 17 20 2 17 41 1 18 21 1 18 42 2 19 24 1 19 40 2 20 43 1 21 44 2 22 23 2 22 45 1 23 46 1 24 50 2 25 41 2 25 47 1 26 42 1 26 48 2 27 40 1 27 51 2 28 46 2 28 49 1 29 35 1 30 36 1 30 53 1 31 47 1 32 48 1 33 49 1 34 51 1 35 38 1 36 39 1 37 50 1 53 37 -2 43 47 2 44 48 1 45 49 2 46 52 1 50 51 1 52 53 1', 'C40H40O13', 728.42, 'C', 'ph_56_759_7', 2002, '', '', '1', 1, NULL, NULL),
(4918, 'Boehmean D', '2-(4-Hidroxy-3,5-dimethoxyphenyl)-5-[3-(4-hydroxy-3-methoxycinnamoyloxy)propyl]-3-(4-hydroxy-3-methoxycinnamoyloxymethyl)-7-methoxybenzodihydrofuran', 'Lignans', 'Neolignans', 'Benzofurans', '[CH3:507]O[c:503]5[cH:502][c:501]([CH:192]=[CH:191][C:303001](=O)O[CH2:303][CH2:302][CH2:301][c:5]4[cH:6][c:7](O[CH3:7001])[c:8]3O[C@@H:2]([c:101]1[cH:106][c:105](O[CH3:105001])[c:104](O)[c:103](O[CH3:103001])[cH:102]1)[C@H:3]([CH2:201]O[C:201001](=O)[CH:91]=[CH:92][c:401]2[cH:406][cH:405][c:404](O)[c:403](O[CH3:403001])[cH:402]2)[c:9]3[cH:4]4)[cH:506][cH:505][c:504]5O', 'COc5cc(C=CC(=O)OCCCc4cc(OC)c3O[C@@H](c1cc(OC)c(O)c(OC)c1)[C@H](COC(=O)C=Cc2ccc(O)c(OC)c2)c3c4)ccc5O', '[CH3:56]O[c:147]5[cH:109][c:127]([CH:145]=[CH:115][C:167](=O)O[CH2:64][CH2:31][CH2:32][c:135]4[cH:113][c:144](O[CH3:56])[c:146]3O[C@@H:89]([c:132]1[cH:103][c:147](O[CH3:56])[c:135](O)[c:147](O[CH3:56])[cH:103]1)[C@H:51]([CH2:65]O[C:167](=O)[CH:115]=[CH:146][c:127]2[cH:123][cH:115][c:148](O)[c:147](O[CH3:56])[cH:109]2)[c:127]3[cH:116]4)[cH:123][cH:115][c:148]5O', '54 58 C:507 8.33 -4.76 C:103001 29.51 -14.11 C:105001 23.22 -15.33 C:7001 26.57 -6.86 C:403001 11.69 -14.08 O 15.65 -4.76 O 20.41 -13.45 O 8.38 -8.96 O 12.19 -11.71 O 27.41 -15.32 C:191 14.44 -6.86 C:91 18.61 -11.83 C:192 13.23 -6.16 C:92 17.67 -12.87 C:506 12.02 -8.26 C:406 15.87 -11.25 C:505 10.80 -8.96 C:405 14.50 -10.96 C:502 10.80 -6.16 C:402 15.37 -13.62 C:6 22.93 -6.16 C:102 26.71 -11.69 C:106 24.61 -12.89 C:4 21.72 -8.26 C:302 19.29 -6.86 C:303 18.08 -6.16 C:301 20.50 -6.16 C:201 22.28 -11.37 O 8.37 -6.16 O 28.81 -12.89 O 24.62 -15.32 O 25.35 -6.16 O 13.06 -14.37 O 16.87 -6.86 O 20.91 -11.08 O 25.18 -9.20 C:303001 15.65 -6.16 C:201001 19.98 -12.12 C:501 12.02 -6.86 C:401 16.30 -12.58 C:504 9.59 -8.26 C:404 13.56 -12.00 C:5 21.72 -6.86 C:101 25.31 -11.69 C:104 26.71 -14.11 C:503 9.59 -6.86 C:403 14.00 -13.33 C:103 27.41 -12.89 C:105 25.31 -14.11 C:7 24.14 -6.86 C:9 22.93 -8.96 C:8 24.14 -8.26 C:3 23.22 -10.33 C:2 24.61 -10.48 1 29 1 2 30 1 3 31 1 4 32 1 5 33 1 6 37 2 7 38 2 8 41 1 9 42 1 10 45 1 11 13 2 11 37 1 12 14 2 12 38 1 13 39 1 14 40 1 15 17 2 15 39 1 16 18 1 16 40 2 17 41 1 18 42 2 19 39 2 19 46 1 20 40 1 20 47 2 21 43 1 21 50 2 22 44 1 22 48 2 23 44 2 23 49 1 24 43 2 24 51 1 25 26 1 25 27 1 26 34 1 27 43 1 28 35 1 53 28 -2 29 46 1 30 48 1 31 49 1 32 50 1 33 47 1 34 37 1 35 38 1 36 52 1 36 54 1 41 46 2 42 47 1 54 44 -1 45 48 1 45 49 2 50 52 1 51 52 2 51 53 1 53 54 1', '54 58 C 8.33 -4.76 C 29.51 -14.11 C 23.22 -15.33 C 26.57 -6.86 C 11.69 -14.08 O 15.65 -4.76 O 20.41 -13.45 O 8.38 -8.96 O 12.19 -11.71 O 27.41 -15.32 C 14.44 -6.86 C 18.61 -11.83 C 13.23 -6.16 C 17.67 -12.87 C 12.02 -8.26 C 15.87 -11.25 C 10.80 -8.96 C 14.50 -10.96 C 10.80 -6.16 C 15.37 -13.62 C 22.93 -6.16 C 26.71 -11.69 C 24.61 -12.89 C 21.72 -8.26 C 19.29 -6.86 C 18.08 -6.16 C 20.50 -6.16 C 22.28 -11.37 O 8.37 -6.16 O 28.81 -12.89 O 24.62 -15.32 O 25.35 -6.16 O 13.06 -14.37 O 16.87 -6.86 O 20.91 -11.08 O 25.18 -9.20 C 15.65 -6.16 C 19.98 -12.12 C 12.02 -6.86 C 16.30 -12.58 C 9.59 -8.26 C 13.56 -12.00 C 21.72 -6.86 C 25.31 -11.69 C 26.71 -14.11 C 9.59 -6.86 C 14.00 -13.33 C 27.41 -12.89 C 25.31 -14.11 C 24.14 -6.86 C 22.93 -8.96 C 24.14 -8.26 C 23.22 -10.33 C 24.61 -10.48 1 29 1 2 30 1 3 31 1 4 32 1 5 33 1 6 37 2 7 38 2 8 41 1 9 42 1 10 45 1 11 13 2 11 37 1 12 14 2 12 38 1 13 39 1 14 40 1 15 17 2 15 39 1 16 18 1 16 40 2 17 41 1 18 42 2 19 39 2 19 46 1 20 40 1 20 47 2 21 43 1 21 50 2 22 44 1 22 48 2 23 44 2 23 49 1 24 43 2 24 51 1 25 26 1 25 27 1 26 34 1 27 43 1 28 35 1 53 28 -2 29 46 1 30 48 1 31 49 1 32 50 1 33 47 1 34 37 1 35 38 1 36 52 1 36 54 1 41 46 2 42 47 1 54 44 -1 45 48 1 45 49 2 50 52 1 51 52 2 51 53 1 53 54 1', '54 58 C:56 8.33 -4.76 C:56 29.51 -14.11 C:56 23.22 -15.33 C:56 26.57 -6.86 C:56 11.69 -14.08 O 15.65 -4.76 O 20.41 -13.45 O 8.38 -8.96 O 12.19 -11.71 O 27.41 -15.32 C:115 14.44 -6.86 C:115 18.61 -11.83 C:145 13.23 -6.16 C:146 17.67 -12.87 C:123 12.02 -8.26 C:123 15.87 -11.25 C:115 10.80 -8.96 C:115 14.50 -10.96 C:109 10.80 -6.16 C:109 15.37 -13.62 C:113 22.93 -6.16 C:103 26.71 -11.69 C:103 24.61 -12.89 C:116 21.72 -8.26 C:31 19.29 -6.86 C:64 18.08 -6.16 C:32 20.50 -6.16 C:65 22.28 -11.37 O 8.37 -6.16 O 28.81 -12.89 O 24.62 -15.32 O 25.35 -6.16 O 13.06 -14.37 O 16.87 -6.86 O 20.91 -11.08 O 25.18 -9.20 C:167 15.65 -6.16 C:167 19.98 -12.12 C:127 12.02 -6.86 C:127 16.30 -12.58 C:148 9.59 -8.26 C:148 13.56 -12.00 C:135 21.72 -6.86 C:132 25.31 -11.69 C:135 26.71 -14.11 C:147 9.59 -6.86 C:147 14.00 -13.33 C:147 27.41 -12.89 C:147 25.31 -14.11 C:144 24.14 -6.86 C:127 22.93 -8.96 C:146 24.14 -8.26 C:51 23.22 -10.33 C:89 24.61 -10.48 1 29 1 2 30 1 3 31 1 4 32 1 5 33 1 6 37 2 7 38 2 8 41 1 9 42 1 10 45 1 11 13 2 11 37 1 12 14 2 12 38 1 13 39 1 14 40 1 15 17 2 15 39 1 16 18 1 16 40 2 17 41 1 18 42 2 19 39 2 19 46 1 20 40 1 20 47 2 21 43 1 21 50 2 22 44 1 22 48 2 23 44 2 23 49 1 24 43 2 24 51 1 25 26 1 25 27 1 26 34 1 27 43 1 28 35 1 53 28 -2 29 46 1 30 48 1 31 49 1 32 50 1 33 47 1 34 37 1 35 38 1 36 52 1 36 54 1 41 46 2 42 47 1 54 44 -1 45 48 1 45 49 2 50 52 1 51 52 2 51 53 1 53 54 1', 'C41H42O13', 742.431, 'C', 'ph56_759_8', 2002, '', '', '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
(4919, 'Erythro-carolignan F', 'Erythro-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methoxycinnamoyloxy)-2-{4-[3-(4-hydroxy-3-methoxycinnamoyloxy)propyl]-2,6-dimethoxyphenoxy}-1-pro', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:507]O[c:503]4[cH:502][c:501]([CH:192]=[CH:191][C:303001](=O)O[CH2:303][CH:302]=[CH:301][c:204]3[cH:205][c:206](O[CH3:206001])[c:201](O[C@@H:2]([CH2:3]O[C:3001](=O)[CH:91]=[CH:92][c:401]1[cH:406][cH:405][c:404](O)[c:403](O[CH3:403001])[cH:402]1)[C@@H:1](O)[c:101]2[cH:106][cH:105][c:104](O)[c:103](O[CH3:103001])[cH:102]2)[c:202](O[CH3:202001])[cH:203]3)[cH:506][cH:505][c:504]4O', 'COc4cc(C=CC(=O)OCC=Cc3cc(OC)c(O[C@@H](COC(=O)C=Cc1ccc(O)c(OC)c1)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c3)ccc4O', '[CH3:56]O[c:147]4[cH:109][c:127]([CH:145]=[CH:115][C:167](=O)O[CH2:64][CH:30]=[CH:33][c:138]3[cH:105][c:151](O[CH3:56])[c:133](O[C@@H:83]([CH2:63]O[C:167](=O)[CH:116]=[CH:145][c:127]1[cH:123][cH:115][c:148](O)[c:147](O[CH3:56])[cH:109]1)[C@@H:72](O)[c:131]2[cH:119][cH:114][c:145](O)[c:147](O[CH3:56])[cH:108]2)[c:151](O[CH3:56])[cH:105]3)[cH:123][cH:115][c:148]4O', '55 58 C:507 7.39 -1.96 C:403001 23.16 -18.05 C:103001 30.44 -9.66 C:202001 25.58 -4.06 C:206001 20.73 -8.26 O 14.68 -1.96 O 20.73 -9.66 O 7.39 -6.16 O 20.73 -18.05 O 30.44 -5.46 O 25.58 -9.66 C:302 18.32 -4.06 C:191 13.47 -4.06 C:91 21.95 -11.76 C:301 19.52 -3.36 C:192 12.25 -3.36 C:92 20.73 -12.46 C:506 11.02 -5.46 C:406 19.52 -14.56 C:505 9.81 -6.16 C:405 19.52 -15.96 C:105 28.02 -5.46 C:106 26.80 -6.16 C:502 9.81 -3.36 C:402 21.95 -14.56 C:203 21.94 -3.36 C:205 20.73 -5.46 C:102 28.02 -8.26 C:303 17.10 -3.36 C:3 23.16 -8.26 O 7.39 -3.36 O 23.16 -16.66 O 30.44 -8.26 O 24.37 -3.36 O 21.94 -7.56 O 15.89 -4.06 O 23.16 -9.66 O 24.37 -6.16 C:303001 14.68 -3.36 C:3001 21.95 -10.36 C:501 11.02 -4.06 C:401 20.73 -13.86 C:204 20.73 -4.06 C:504 8.60 -5.46 C:404 20.73 -16.66 C:104 29.23 -6.16 C:101 26.80 -7.56 C:503 8.60 -4.06 C:403 21.95 -15.96 C:103 29.23 -7.56 C:202 23.16 -4.06 C:206 21.94 -6.16 C:201 23.16 -5.46 C:1 25.58 -8.26 C:2 24.37 -7.56 1 31 1 2 32 1 3 33 1 4 34 1 5 35 1 6 39 2 7 40 2 8 44 1 9 45 1 10 46 1 54 11 -2 12 15 2 12 29 1 13 16 2 13 39 1 14 17 2 14 40 1 15 43 1 16 41 1 17 42 1 18 20 2 18 41 1 19 21 1 19 42 2 20 44 1 21 45 2 22 23 2 22 46 1 23 47 1 24 41 2 24 48 1 25 42 1 25 49 2 26 43 1 26 51 2 27 43 2 27 52 1 28 47 2 28 50 1 29 36 1 30 37 1 30 55 1 31 48 1 32 49 1 33 50 1 34 51 1 35 52 1 36 39 1 37 40 1 38 53 1 55 38 -2 44 48 2 45 49 1 46 50 2 47 54 1 51 53 1 52 53 2 54 55 1', '55 58 C 7.39 -1.96 C 23.16 -18.05 C 30.44 -9.66 C 25.58 -4.06 C 20.73 -8.26 O 14.68 -1.96 O 20.73 -9.66 O 7.39 -6.16 O 20.73 -18.05 O 30.44 -5.46 O 25.58 -9.66 C 18.32 -4.06 C 13.47 -4.06 C 21.95 -11.76 C 19.52 -3.36 C 12.25 -3.36 C 20.73 -12.46 C 11.02 -5.46 C 19.52 -14.56 C 9.81 -6.16 C 19.52 -15.96 C 28.02 -5.46 C 26.80 -6.16 C 9.81 -3.36 C 21.95 -14.56 C 21.94 -3.36 C 20.73 -5.46 C 28.02 -8.26 C 17.10 -3.36 C 23.16 -8.26 O 7.39 -3.36 O 23.16 -16.66 O 30.44 -8.26 O 24.37 -3.36 O 21.94 -7.56 O 15.89 -4.06 O 23.16 -9.66 O 24.37 -6.16 C 14.68 -3.36 C 21.95 -10.36 C 11.02 -4.06 C 20.73 -13.86 C 20.73 -4.06 C 8.60 -5.46 C 20.73 -16.66 C 29.23 -6.16 C 26.80 -7.56 C 8.60 -4.06 C 21.95 -15.96 C 29.23 -7.56 C 23.16 -4.06 C 21.94 -6.16 C 23.16 -5.46 C 25.58 -8.26 C 24.37 -7.56 1 31 1 2 32 1 3 33 1 4 34 1 5 35 1 6 39 2 7 40 2 8 44 1 9 45 1 10 46 1 54 11 -2 12 15 2 12 29 1 13 16 2 13 39 1 14 17 2 14 40 1 15 43 1 16 41 1 17 42 1 18 20 2 18 41 1 19 21 1 19 42 2 20 44 1 21 45 2 22 23 2 22 46 1 23 47 1 24 41 2 24 48 1 25 42 1 25 49 2 26 43 1 26 51 2 27 43 2 27 52 1 28 47 2 28 50 1 29 36 1 30 37 1 30 55 1 31 48 1 32 49 1 33 50 1 34 51 1 35 52 1 36 39 1 37 40 1 38 53 1 55 38 -2 44 48 2 45 49 1 46 50 2 47 54 1 51 53 1 52 53 2 54 55 1', '55 58 C:56 7.39 -1.96 C:56 23.16 -18.05 C:56 30.44 -9.66 C:56 25.58 -4.06 C:56 20.73 -8.26 O 14.68 -1.96 O 20.73 -9.66 O 7.39 -6.16 O 20.73 -18.05 O 30.44 -5.46 O 25.58 -9.66 C:30 18.32 -4.06 C:115 13.47 -4.06 C:116 21.95 -11.76 C:33 19.52 -3.36 C:145 12.25 -3.36 C:145 20.73 -12.46 C:123 11.02 -5.46 C:123 19.52 -14.56 C:115 9.81 -6.16 C:115 19.52 -15.96 C:114 28.02 -5.46 C:119 26.80 -6.16 C:109 9.81 -3.36 C:109 21.95 -14.56 C:105 21.94 -3.36 C:105 20.73 -5.46 C:108 28.02 -8.26 C:64 17.10 -3.36 C:63 23.16 -8.26 O 7.39 -3.36 O 23.16 -16.66 O 30.44 -8.26 O 24.37 -3.36 O 21.94 -7.56 O 15.89 -4.06 O 23.16 -9.66 O 24.37 -6.16 C:167 14.68 -3.36 C:167 21.95 -10.36 C:127 11.02 -4.06 C:127 20.73 -13.86 C:138 20.73 -4.06 C:148 8.60 -5.46 C:148 20.73 -16.66 C:145 29.23 -6.16 C:131 26.80 -7.56 C:147 8.60 -4.06 C:147 21.95 -15.96 C:147 29.23 -7.56 C:151 23.16 -4.06 C:151 21.94 -6.16 C:133 23.16 -5.46 C:72 25.58 -8.26 C:83 24.37 -7.56 1 31 1 2 32 1 3 33 1 4 34 1 5 35 1 6 39 2 7 40 2 8 44 1 9 45 1 10 46 1 54 11 -2 12 15 2 12 29 1 13 16 2 13 39 1 14 17 2 14 40 1 15 43 1 16 41 1 17 42 1 18 20 2 18 41 1 19 21 1 19 42 2 20 44 1 21 45 2 22 23 2 22 46 1 23 47 1 24 41 2 24 48 1 25 42 1 25 49 2 26 43 1 26 51 2 27 43 2 27 52 1 28 47 2 28 50 1 29 36 1 30 37 1 30 55 1 31 48 1 32 49 1 33 50 1 34 51 1 35 52 1 36 39 1 37 40 1 38 53 1 55 38 -2 44 48 2 45 49 1 46 50 2 47 54 1 51 53 1 52 53 2 54 55 1', 'C41H42O14', 758.43, 'C', 'ph_56_759_9', 2002, '', '', '1', 1, NULL, NULL),
(4920, '', '(2S)-1-[(6,7-Dimethoxyfuro[2,3-b]quinolin-4-yl)oxy]-3-methylbutane-2,3-diol', 'Alkaloids', 'Quinolines', '', '[CH3:7001]O[c:7]3[cH:8][c:8001]2n[c:9001]1o[cH:2][cH:3][c:3001]1[c:4](O[CH2:401][C@H:402](O)[C:403]([CH3:404])([CH3:403001])O)[c:4001]2[cH:5][c:6]3O[CH3:6001]', 'COc3cc2nc1occc1c(OC[C@H](O)C(C)(C)O)c2cc3OC', '[CH3:56]O[c:154]3[cH:108][c:144]2n[c:164]1o[cH:143][cH:106][c:104]1[c:156](O[CH2:75][C@H:77](O)[C:72]([CH3:26])([CH3:28])O)[c:114]2[cH:102][c:149]3O[CH3:56]', '25 27 C:7001 10.76 -14.65 C:6001 10.76 -13.25 C:403001 19.25 -6.95 C:404 20.45 -9.06 O 16.81 -8.33 O 20.45 -7.66 C:2 20.19 -13.95 C:3 19.36 -12.82 C:8 14.37 -15.35 C:5 14.37 -12.55 C:401 18.01 -10.44 N 16.82 -15.35 O 11.96 -15.35 O 11.96 -12.55 O 16.80 -11.15 O 19.36 -15.08 C:7 13.16 -14.65 C:6 13.16 -13.25 C:4 16.82 -12.55 C:8001 15.58 -14.65 C:3001 18.03 -13.25 C:4001 15.58 -13.25 C:9001 18.03 -14.65 C:402 18.02 -9.04 C:403 19.24 -8.35 1 13 1 2 14 1 3 25 1 4 25 1 24 5 -2 6 25 1 7 8 2 7 16 1 8 21 1 9 17 1 9 20 2 10 18 1 10 22 2 11 15 1 11 24 1 12 20 1 12 23 2 13 17 1 14 18 1 15 19 1 16 23 1 17 18 2 19 21 2 19 22 1 20 22 1 21 23 1 24 25 1', '25 27 C 10.76 -14.65 C 10.76 -13.25 C 19.25 -6.95 C 20.45 -9.06 O 16.81 -8.33 O 20.45 -7.66 C 20.19 -13.95 C 19.36 -12.82 C 14.37 -15.35 C 14.37 -12.55 C 18.01 -10.44 N 16.82 -15.35 O 11.96 -15.35 O 11.96 -12.55 O 16.80 -11.15 O 19.36 -15.08 C 13.16 -14.65 C 13.16 -13.25 C 16.82 -12.55 C 15.58 -14.65 C 18.03 -13.25 C 15.58 -13.25 C 18.03 -14.65 C 18.02 -9.04 C 19.24 -8.35 1 13 1 2 14 1 3 25 1 4 25 1 24 5 -2 6 25 1 7 8 2 7 16 1 8 21 1 9 17 1 9 20 2 10 18 1 10 22 2 11 15 1 11 24 1 12 20 1 12 23 2 13 17 1 14 18 1 15 19 1 16 23 1 17 18 2 19 21 2 19 22 1 20 22 1 21 23 1 24 25 1', '25 27 C:56 10.76 -14.65 C:56 10.76 -13.25 C:28 19.25 -6.95 C:26 20.45 -9.06 O 16.81 -8.33 O 20.45 -7.66 C:143 20.19 -13.95 C:106 19.36 -12.82 C:108 14.37 -15.35 C:102 14.37 -12.55 C:75 18.01 -10.44 N 16.82 -15.35 O 11.96 -15.35 O 11.96 -12.55 O 16.80 -11.15 O 19.36 -15.08 C:154 13.16 -14.65 C:149 13.16 -13.25 C:156 16.82 -12.55 C:144 15.58 -14.65 C:104 18.03 -13.25 C:114 15.58 -13.25 C:164 18.03 -14.65 C:77 18.02 -9.04 C:72 19.24 -8.35 1 13 1 2 14 1 3 25 1 4 25 1 24 5 -2 6 25 1 7 8 2 7 16 1 8 21 1 9 17 1 9 20 2 10 18 1 10 22 2 11 15 1 11 24 1 12 20 1 12 23 2 13 17 1 14 18 1 15 19 1 16 23 1 17 18 2 19 21 2 19 22 1 20 22 1 21 23 1 24 25 1', 'C18H21NO6', 347.196, 'C', 'hca03_3187_15', 850, '', '', '1', 1, NULL, NULL),
(4921, 'GBB B acetate', '', 'Aromatics', 'Stilbenes', '', '[H][C@@:212]39O[C:208]2=[C:207]([CH2:206][C@@:205]1([H])[C@:204]([CH3:215])([CH3:214])[CH2:203][CH2:202][CH2:201][C@@:210]1([CH3:213])[CH2:209]2)[C@:211]3([H])O[c:10]8[c:9]7[cH:14][cH:13][c:12](O[c:111]4[cH:112][cH:113][cH:114][c:109]([cH:110]4)[CH2:108][CH2:107][c:104]5[cH:105][cH:106][c:101](O[C:101001]([CH3:101002])=O)[c:102]([cH:103]5)O[c:1]6[cH:2][cH:3][c:4]([cH:5][cH:6]6)[CH2:7][CH2:8]7)[c:11]8O9', '[H][C@@]39OC2=C(C[C@@]1([H])[C@](C)(C)CCC[C@@]1(C)C2)[C@]3([H])Oc8c7ccc(Oc4cccc(c4)CCc5ccc(OC(C)=O)c(c5)Oc6ccc(cc6)CC7)c8O9', 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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
(4928, '', '3-O-[b-D-3-O-cis-p-coumaroyl-glucopyranosyl-(1 -->3)]-[b-D-glucopyranosyl-(1--> 2)]-a-L-arabinopyranosyl echinocystic acid 28-O-[a-L-rhamnopyranosyl-(', 'Terpenoids', 'Triterpenoids', 'Oleananes', 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