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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(20257, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[CH3:15][C:4]2=[CH:3][CH2:2][CH2:1][C@@H:10]([CH3:14])[C:9](=O)[CH2:8][C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@:6]1(O)[CH2:5]2', 'CC2=CCC[C@@H](C)C(=O)CC1=C(C)C(=O)O[C@]1(O)C2', '[CH3:17][C:131]2=[CH:134][CH2:27][CH2:36][C@@H:48]([CH3:18])[C:210](=O)[CH2:40][C:155]1=[C:130]([CH3:9])[C:172](=O)O[C@:107]1(O)[CH2:50]2', '19 20 C:15 14.07 -11.92 C:13 20.43 -13.64 C:14 17.94 -7.40 O 20.27 -8.59 O 17.94 -15.45 O 17.69 -10.59 C:3 14.44 -9.50 C:2 15.53 -8.63 C:1 16.70 -9.43 C:8 19.51 -10.79 C:5 16.37 -10.79 O 16.80 -13.22 C:4 14.89 -10.79 C:11 19.09 -13.22 C:9 19.20 -9.43 C:12 17.94 -14.05 C:7 18.63 -11.88 C:10 17.94 -8.82 C:6 17.25 -11.88 1 13 1 2 14 1 18 3 -1 4 15 2 5 16 2 19 6 -1 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', '19 20 C 14.07 -11.92 C 20.43 -13.64 C 17.94 -7.40 O 20.27 -8.59 O 17.94 -15.45 O 17.69 -10.59 C 14.44 -9.50 C 15.53 -8.63 C 16.70 -9.43 C 19.51 -10.79 C 16.37 -10.79 O 16.80 -13.22 C 14.89 -10.79 C 19.09 -13.22 C 19.20 -9.43 C 17.94 -14.05 C 18.63 -11.88 C 17.94 -8.82 C 17.25 -11.88 1 13 1 2 14 1 18 3 -1 4 15 2 5 16 2 19 6 -1 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', '19 20 C:17 14.07 -11.92 C:9 20.43 -13.64 C:18 17.94 -7.40 O 20.27 -8.59 O 17.94 -15.45 O 17.69 -10.59 C:134 14.44 -9.50 C:27 15.53 -8.63 C:36 16.70 -9.43 C:40 19.51 -10.79 C:50 16.37 -10.79 O 16.80 -13.22 C:131 14.89 -10.79 C:130 19.09 -13.22 C:210 19.20 -9.43 C:172 17.94 -14.05 C:155 18.63 -11.88 C:48 17.94 -8.82 C:107 17.25 -11.88 1 13 1 2 14 1 18 3 -1 4 15 2 5 16 2 19 6 -1 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', 'C15H20O4', 264.158, 'C', 'fi09_374_2', 5073, '', '', '1', 55, NULL, NULL),
(20258, '', '(1R,2R,3αR,6R,7S,8R,8αR)-Decahydro-1-methyl-4-methylene-7-(1-methylethyl)azulene-1,2,6,8-tetrol 2,6,8-Triacetate', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:1]12[CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]([CH3:15])(O)[C@:5]1([H])[C@@H:6](O[C:6001]([CH3:6002])=O)[C@H:7]([CH:11]([CH3:13])[CH3:12])[C@@H:8](O[C:8001]([CH3:8002])=O)[CH2:9][C:10]2=[CH2:14]', '[H][C@]12C[C@H](OC(C)=O)[C@@](C)(O)[C@]1([H])[C@@H](OC(C)=O)[C@H](C(C)C)[C@@H](OC(C)=O)CC2=C', '[H][C@:40]12[CH2:36][C@H:78](O[C:170]([CH3:21])=O)[C@@:79]([CH3:21])(O)[C@:56]1([H])[C@@H:71](O[C:171]([CH3:21])=O)[C@H:50]([CH:29]([CH3:20])[CH3:21])[C@@H:73](O[C:170]([CH3:21])=O)[CH2:40][C:149]2=[CH2:112]', '30 31 H 16.86 -8.89 H 16.09 -12.39 C:14 17.95 -7.94 C:8002 23.28 -10.94 C:3002 11.25 -7.94 C:6002 14.86 -15.50 C:13 20.77 -13.81 C:12 18.49 -15.04 C:15 14.59 -12.81 O 21.46 -9.31 O 13.60 -7.32 O 14.28 -13.52 O 13.49 -11.94 C:9 19.26 -10.00 C:2 15.46 -9.18 O 20.97 -11.69 O 12.95 -9.69 O 16.62 -13.81 C:8001 21.90 -10.64 C:3001 12.60 -8.32 C:6001 15.26 -14.14 C:10 17.95 -9.37 C:11 19.32 -13.84 C:8 19.59 -11.42 C:3 14.32 -10.07 C:6 17.24 -12.53 C:7 18.68 -12.53 C:1 16.66 -10.00 C:4 14.79 -11.42 C:5 16.34 -11.42 28 1 -1 30 2 -2 3 22 2 4 19 1 5 20 1 6 21 1 7 23 1 8 23 1 29 9 -1 10 19 2 11 20 2 12 21 2 29 13 -2 14 22 1 14 24 1 15 25 1 15 28 1 16 19 1 24 16 -2 17 20 1 25 17 -1 18 21 1 26 18 -2 22 28 1 27 23 -1 24 27 1 25 29 1 26 27 1 26 30 1 28 30 1 29 30 1', '30 31 H 16.86 -8.89 H 16.09 -12.39 C 17.95 -7.94 C 23.28 -10.94 C 11.25 -7.94 C 14.86 -15.50 C 20.77 -13.81 C 18.49 -15.04 C 14.59 -12.81 O 21.46 -9.31 O 13.60 -7.32 O 14.28 -13.52 O 13.49 -11.94 C 19.26 -10.00 C 15.46 -9.18 O 20.97 -11.69 O 12.95 -9.69 O 16.62 -13.81 C 21.90 -10.64 C 12.60 -8.32 C 15.26 -14.14 C 17.95 -9.37 C 19.32 -13.84 C 19.59 -11.42 C 14.32 -10.07 C 17.24 -12.53 C 18.68 -12.53 C 16.66 -10.00 C 14.79 -11.42 C 16.34 -11.42 28 1 -1 30 2 -2 3 22 2 4 19 1 5 20 1 6 21 1 7 23 1 8 23 1 29 9 -1 10 19 2 11 20 2 12 21 2 29 13 -2 14 22 1 14 24 1 15 25 1 15 28 1 16 19 1 24 16 -2 17 20 1 25 17 -1 18 21 1 26 18 -2 22 28 1 27 23 -1 24 27 1 25 29 1 26 27 1 26 30 1 28 30 1 29 30 1', '30 31 H 16.86 -8.89 H 16.09 -12.39 C:112 17.95 -7.94 C:21 23.28 -10.94 C:21 11.25 -7.94 C:21 14.86 -15.50 C:20 20.77 -13.81 C:21 18.49 -15.04 C:21 14.59 -12.81 O 21.46 -9.31 O 13.60 -7.32 O 14.28 -13.52 O 13.49 -11.94 C:40 19.26 -10.00 C:36 15.46 -9.18 O 20.97 -11.69 O 12.95 -9.69 O 16.62 -13.81 C:170 21.90 -10.64 C:170 12.60 -8.32 C:171 15.26 -14.14 C:149 17.95 -9.37 C:29 19.32 -13.84 C:73 19.59 -11.42 C:78 14.32 -10.07 C:71 17.24 -12.53 C:50 18.68 -12.53 C:40 16.66 -10.00 C:79 14.79 -11.42 C:56 16.34 -11.42 28 1 -1 30 2 -2 3 22 2 4 19 1 5 20 1 6 21 1 7 23 1 8 23 1 29 9 -1 10 19 2 11 20 2 12 21 2 29 13 -2 14 22 1 14 24 1 15 25 1 15 28 1 16 19 1 24 16 -2 17 20 1 25 17 -1 18 21 1 26 18 -2 22 28 1 27 23 -1 24 27 1 25 29 1 26 27 1 26 30 1 28 30 1 29 30 1', 'C21H32O7', 396.236, 'A', 'hca09_335_1', 5074, '', '', '1', 55, NULL, NULL),
(20259, '', '(1αR,2αS,6R,7αS,9αR)-6-(Acetyloxy)-2,2a,6,6α,7α,8,9,9α-octahydro-1α-5,7α-trimethylbisoxirenocyclodeca[1,2-β]furan-4(1αH)-one', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]34[CH2:5][C@:4]1([CH3:15])O[C@H:3]1[CH2:2][CH2:1][C@:10]2([CH3:14])O[C@H:9]2[C@@H:8](O[C:8001]([CH3:8002])=O)[C:7]3=[C:11]([CH3:13])[C:12](=O)O4', '[H][C@@]34C[C@]1(C)O[C@H]1CC[C@]2(C)O[C@H]2[C@@H](OC(C)=O)C3=C(C)C(=O)O4', '[H][C@@:79]34[CH2:45][C@:58]1([CH3:21])O[C@H:68]1[CH2:25][CH2:38][C@:64]2([CH3:20])O[C@H:62]2[C@@H:68](O[C:170]([CH3:21])=O)[C:157]3=[C:130]([CH3:9])[C:172](=O)O4', '24 27 H 16.49 -10.91 C:8002 22.10 -10.44 C:13 19.43 -13.69 C:14 16.92 -7.34 C:15 12.98 -11.93 O 20.38 -8.80 O 16.92 -15.53 C:2 14.47 -8.58 C:1 15.65 -9.39 C:5 15.33 -10.79 O 19.84 -11.11 O 15.76 -13.25 O 12.42 -10.52 O 18.06 -8.00 C:8001 20.78 -10.12 C:11 18.06 -13.25 C:12 16.92 -14.11 C:7 17.62 -11.89 C:3 13.33 -9.46 C:8 18.51 -10.79 C:9 18.17 -9.39 C:6 16.21 -11.89 C:10 16.92 -8.76 C:4 13.82 -10.79 22 1 -1 2 15 1 3 16 1 23 4 -1 24 5 -1 6 15 2 7 17 2 8 9 1 8 19 1 9 23 1 10 22 1 10 24 1 11 15 1 20 11 -1 12 17 1 12 22 1 19 13 -1 13 24 1 21 14 -1 14 23 1 16 17 1 16 18 2 18 20 1 18 22 1 19 24 1 20 21 1 21 23 1', '24 27 H 16.49 -10.91 C 22.10 -10.44 C 19.43 -13.69 C 16.92 -7.34 C 12.98 -11.93 O 20.38 -8.80 O 16.92 -15.53 C 14.47 -8.58 C 15.65 -9.39 C 15.33 -10.79 O 19.84 -11.11 O 15.76 -13.25 O 12.42 -10.52 O 18.06 -8.00 C 20.78 -10.12 C 18.06 -13.25 C 16.92 -14.11 C 17.62 -11.89 C 13.33 -9.46 C 18.51 -10.79 C 18.17 -9.39 C 16.21 -11.89 C 16.92 -8.76 C 13.82 -10.79 22 1 -1 2 15 1 3 16 1 23 4 -1 24 5 -1 6 15 2 7 17 2 8 9 1 8 19 1 9 23 1 10 22 1 10 24 1 11 15 1 20 11 -1 12 17 1 12 22 1 19 13 -1 13 24 1 21 14 -1 14 23 1 16 17 1 16 18 2 18 20 1 18 22 1 19 24 1 20 21 1 21 23 1', '24 27 H 16.49 -10.91 C:21 22.10 -10.44 C:9 19.43 -13.69 C:20 16.92 -7.34 C:21 12.98 -11.93 O 20.38 -8.80 O 16.92 -15.53 C:25 14.47 -8.58 C:38 15.65 -9.39 C:45 15.33 -10.79 O 19.84 -11.11 O 15.76 -13.25 O 12.42 -10.52 O 18.06 -8.00 C:170 20.78 -10.12 C:130 18.06 -13.25 C:172 16.92 -14.11 C:157 17.62 -11.89 C:68 13.33 -9.46 C:68 18.51 -10.79 C:62 18.17 -9.39 C:79 16.21 -11.89 C:64 16.92 -8.76 C:58 13.82 -10.79 22 1 -1 2 15 1 3 16 1 23 4 -1 24 5 -1 6 15 2 7 17 2 8 9 1 8 19 1 9 23 1 10 22 1 10 24 1 11 15 1 20 11 -1 12 17 1 12 22 1 19 13 -1 13 24 1 21 14 -1 14 23 1 16 17 1 16 18 2 18 20 1 18 22 1 19 24 1 20 21 1 21 23 1', 'C17H22O6', 322.186, 'A', 'hca09_335_2', 5074, '', '', '1', 55, NULL, NULL),
(20260, 'Curdionolide A', '(6S,9E,11αR)-7,8,11,11α-Tetrahydro-11α-hydroxy-3,6,10-trimethylcyclodeca[β]-furan-2,5(4H,6H)-dione', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[CH3:14][C:10]2=[CH:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C:5](=O)[CH2:6][C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@:8]1(O)[CH2:9]2', 'CC2=CCC[C@H](C)C(=O)CC1=C(C)C(=O)O[C@]1(O)C2', '[CH3:17][C:132]2=[CH:135][CH2:28][CH2:37][C@H:49]([CH3:19])[C:212](=O)[CH2:41][C:157]1=[C:131]([CH3:9])[C:174](=O)O[C@:108]1(O)[CH2:51]2', '19 20 C:14 17.23 -7.95 C:13 18.27 -14.90 C:15 13.26 -12.51 O 16.21 -10.46 O 21.24 -14.06 O 19.70 -10.27 C:1 15.96 -9.95 C:2 14.77 -9.14 C:3 13.63 -10.02 C:6 16.53 -12.51 C:9 18.52 -9.95 O 20.13 -11.83 C:10 17.23 -9.32 C:11 18.76 -13.60 C:5 15.65 -11.34 C:12 20.13 -13.23 C:7 17.94 -12.51 C:4 14.10 -11.34 C:8 18.85 -11.34 1 13 1 2 14 1 18 3 -1 4 15 2 5 16 2 19 6 -2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', '19 20 C 17.23 -7.95 C 18.27 -14.90 C 13.26 -12.51 O 16.21 -10.46 O 21.24 -14.06 O 19.70 -10.27 C 15.96 -9.95 C 14.77 -9.14 C 13.63 -10.02 C 16.53 -12.51 C 18.52 -9.95 O 20.13 -11.83 C 17.23 -9.32 C 18.76 -13.60 C 15.65 -11.34 C 20.13 -13.23 C 17.94 -12.51 C 14.10 -11.34 C 18.85 -11.34 1 13 1 2 14 1 18 3 -1 4 15 2 5 16 2 19 6 -2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', '19 20 C:17 17.23 -7.95 C:9 18.27 -14.90 C:19 13.26 -12.51 O 16.21 -10.46 O 21.24 -14.06 O 19.70 -10.27 C:135 15.96 -9.95 C:28 14.77 -9.14 C:37 13.63 -10.02 C:41 16.53 -12.51 C:51 18.52 -9.95 O 20.13 -11.83 C:132 17.23 -9.32 C:131 18.76 -13.60 C:212 15.65 -11.34 C:174 20.13 -13.23 C:157 17.94 -12.51 C:49 14.10 -11.34 C:108 18.85 -11.34 1 13 1 2 14 1 18 3 -1 4 15 2 5 16 2 19 6 -2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', 'C15H20O4', 264.158, 'M', 'hca09_1665_1', 5075, '', '', '1', 55, NULL, NULL),
(20261, 'Curdionolide A', '(6S,9E,11αR)-7,8,11,11α-Tetrahydro-11α-hydroxy-3,6,10-trimethylcyclodeca[β]-furan-2,5(4H,6H)-dione', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[CH3:14][C:10]2=[CH:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C:5](=O)[CH2:6][C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@:8]1(O)[CH2:9]2', 'CC2=CCC[C@H](C)C(=O)CC1=C(C)C(=O)O[C@]1(O)C2', '[CH3:17][C:130]2=[CH:134][CH2:28][CH2:37][C@H:48]([CH3:19])[C:210](=O)[CH2:41][C:156]1=[C:132]([CH3:10])[C:172](=O)O[C@:108]1(O)[CH2:51]2', '19 20 C:14 17.23 -7.95 C:13 18.27 -14.90 C:15 13.26 -12.51 O 16.21 -10.46 O 21.24 -14.06 O 19.70 -10.27 C:1 15.96 -9.95 C:2 14.77 -9.14 C:3 13.63 -10.02 C:6 16.53 -12.51 C:9 18.52 -9.95 O 20.13 -11.83 C:10 17.23 -9.32 C:11 18.76 -13.60 C:5 15.65 -11.34 C:12 20.13 -13.23 C:7 17.94 -12.51 C:4 14.10 -11.34 C:8 18.85 -11.34 1 13 1 2 14 1 18 3 -1 4 15 2 5 16 2 19 6 -2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', '19 20 C 17.23 -7.95 C 18.27 -14.90 C 13.26 -12.51 O 16.21 -10.46 O 21.24 -14.06 O 19.70 -10.27 C 15.96 -9.95 C 14.77 -9.14 C 13.63 -10.02 C 16.53 -12.51 C 18.52 -9.95 O 20.13 -11.83 C 17.23 -9.32 C 18.76 -13.60 C 15.65 -11.34 C 20.13 -13.23 C 17.94 -12.51 C 14.10 -11.34 C 18.85 -11.34 1 13 1 2 14 1 18 3 -1 4 15 2 5 16 2 19 6 -2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', '19 20 C:17 17.23 -7.95 C:10 18.27 -14.90 C:19 13.26 -12.51 O 16.21 -10.46 O 21.24 -14.06 O 19.70 -10.27 C:134 15.96 -9.95 C:28 14.77 -9.14 C:37 13.63 -10.02 C:41 16.53 -12.51 C:51 18.52 -9.95 O 20.13 -11.83 C:130 17.23 -9.32 C:132 18.76 -13.60 C:210 15.65 -11.34 C:172 20.13 -13.23 C:156 17.94 -12.51 C:48 14.10 -11.34 C:108 18.85 -11.34 1 13 1 2 14 1 18 3 -1 4 15 2 5 16 2 19 6 -2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', 'C15H20O4', 264.158, 'P', 'hca09_1665_1', 5075, '', '', '1', 55, NULL, NULL),
(20262, 'Curdionolide B', '(6S,9E,11αR)-7,8,11,11α-Tetrahydro-3,6,10-trimethylcyclodeca[β]furan-2,5(4H,6H)-dione', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:8]12[CH2:9][C:10]([CH3:14])=[CH:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C:5](=O)[CH2:6][C:7]1=[C:11]([CH3:13])[C:12](=O)O2', '[H][C@@]12CC(C)=CCC[C@H](C)C(=O)CC1=C(C)C(=O)O2', '[H][C@@:82]12[CH2:47][C:131]([CH3:16])=[CH:134][CH2:28][CH2:37][C@H:49]([CH3:19])[C:212](=O)[CH2:42][C:159]1=[C:129]([CH3:9])[C:176](=O)O2', '19 20 H 19.64 -10.74 C:14 17.24 -7.88 C:13 18.30 -14.94 C:15 13.22 -12.52 O 16.20 -10.43 O 21.31 -14.09 C:1 15.95 -9.91 C:2 14.74 -9.09 C:3 13.60 -9.98 C:6 16.53 -12.52 C:9 18.55 -9.91 O 20.18 -11.83 C:10 17.24 -9.27 C:11 18.79 -13.62 C:5 15.64 -11.33 C:12 20.18 -13.25 C:7 17.96 -12.52 C:4 14.07 -11.33 C:8 18.88 -11.33 19 1 -2 2 13 1 3 14 1 18 4 -1 5 15 2 6 16 2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', '19 20 H 19.64 -10.74 C 17.24 -7.88 C 18.30 -14.94 C 13.22 -12.52 O 16.20 -10.43 O 21.31 -14.09 C 15.95 -9.91 C 14.74 -9.09 C 13.60 -9.98 C 16.53 -12.52 C 18.55 -9.91 O 20.18 -11.83 C 17.24 -9.27 C 18.79 -13.62 C 15.64 -11.33 C 20.18 -13.25 C 17.96 -12.52 C 14.07 -11.33 C 18.88 -11.33 19 1 -2 2 13 1 3 14 1 18 4 -1 5 15 2 6 16 2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', '19 20 H 19.64 -10.74 C:16 17.24 -7.88 C:9 18.30 -14.94 C:19 13.22 -12.52 O 16.20 -10.43 O 21.31 -14.09 C:134 15.95 -9.91 C:28 14.74 -9.09 C:37 13.60 -9.98 C:42 16.53 -12.52 C:47 18.55 -9.91 O 20.18 -11.83 C:131 17.24 -9.27 C:129 18.79 -13.62 C:212 15.64 -11.33 C:176 20.18 -13.25 C:159 17.96 -12.52 C:49 14.07 -11.33 C:82 18.88 -11.33 19 1 -2 2 13 1 3 14 1 18 4 -1 5 15 2 6 16 2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', 'C15H20O3', 248.167, 'M', 'hca09_1665_2', 5075, '', '', '1', 55, NULL, NULL),
(20263, 'Curdionolide C', '(6S,9E,11αR)-7,8,11,11α-Tetrahydro-3,6,10-trimethyl-1H-cyclodeca[β]pyrrole-2,5(4H,6H)-dione', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:8]12[CH2:9][C:10]([CH3:14])=[CH:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C:5](=O)[CH2:6][C:7]1=[C:11]([CH3:13])[C:12](=O)N2', '[H][C@@]12CC(C)=CCC[C@H](C)C(=O)CC1=C(C)C(=O)N2', '[H][C@@:59]12[CH2:47][C:132]([CH3:16])=[CH:134][CH2:28][CH2:37][C@H:48]([CH3:19])[C:210](=O)[CH2:43][C:152]1=[C:134]([CH3:9])[C:176](=O)N2', '19 20 H 19.64 -10.74 C:14 17.24 -7.88 C:13 18.30 -14.94 C:15 13.22 -12.52 O 16.20 -10.43 O 21.31 -14.09 C:1 15.95 -9.91 C:2 14.74 -9.09 C:3 13.60 -9.98 C:6 16.53 -12.52 C:9 18.55 -9.91 N 20.18 -11.83 C:10 17.24 -9.27 C:11 18.79 -13.62 C:5 15.64 -11.33 C:12 20.18 -13.25 C:7 17.96 -12.52 C:4 14.07 -11.33 C:8 18.88 -11.33 19 1 -2 2 13 1 3 14 1 18 4 -1 5 15 2 6 16 2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', '19 20 H 19.64 -10.74 C 17.24 -7.88 C 18.30 -14.94 C 13.22 -12.52 O 16.20 -10.43 O 21.31 -14.09 C 15.95 -9.91 C 14.74 -9.09 C 13.60 -9.98 C 16.53 -12.52 C 18.55 -9.91 N 20.18 -11.83 C 17.24 -9.27 C 18.79 -13.62 C 15.64 -11.33 C 20.18 -13.25 C 17.96 -12.52 C 14.07 -11.33 C 18.88 -11.33 19 1 -2 2 13 1 3 14 1 18 4 -1 5 15 2 6 16 2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', '19 20 H 19.64 -10.74 C:16 17.24 -7.88 C:9 18.30 -14.94 C:19 13.22 -12.52 O 16.20 -10.43 O 21.31 -14.09 C:134 15.95 -9.91 C:28 14.74 -9.09 C:37 13.60 -9.98 C:43 16.53 -12.52 C:47 18.55 -9.91 N 20.18 -11.83 C:132 17.24 -9.27 C:134 18.79 -13.62 C:210 15.64 -11.33 C:176 20.18 -13.25 C:152 17.96 -12.52 C:48 14.07 -11.33 C:59 18.88 -11.33 19 1 -2 2 13 1 3 14 1 18 4 -1 5 15 2 6 16 2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', 'C15H21NO2', 247.174, 'M', 'hca09_1665_3', 5075, '', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(20264, 'Curdionolide C', '(6S,9E,11αR)-7,8,11,11α-Tetrahydro-3,6,10-trimethyl-1H-cyclodeca[β]pyrrole-2,5(4H,6H)-dione', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:8]12[CH2:9][C:10]([CH3:14])=[CH:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C:5](=O)[CH2:6][C:7]1=[C:11]([CH3:13])[C:12](=O)N2', '[H][C@@]12CC(C)=CCC[C@H](C)C(=O)CC1=C(C)C(=O)N2', '[H][C@@:59]12[CH2:46][C:130]([CH3:16])=[CH:133][CH2:27][CH2:36][C@H:48]([CH3:19])[C:210](=O)[CH2:43][C:152]1=[C:133]([CH3:9])[C:174](=O)N2', '19 20 H 19.64 -10.74 C:14 17.24 -7.88 C:13 18.30 -14.94 C:15 13.22 -12.52 O 16.20 -10.43 O 21.31 -14.09 C:1 15.95 -9.91 C:2 14.74 -9.09 C:3 13.60 -9.98 C:6 16.53 -12.52 C:9 18.55 -9.91 N 20.18 -11.83 C:10 17.24 -9.27 C:11 18.79 -13.62 C:5 15.64 -11.33 C:12 20.18 -13.25 C:7 17.96 -12.52 C:4 14.07 -11.33 C:8 18.88 -11.33 19 1 -2 2 13 1 3 14 1 18 4 -1 5 15 2 6 16 2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', '19 20 H 19.64 -10.74 C 17.24 -7.88 C 18.30 -14.94 C 13.22 -12.52 O 16.20 -10.43 O 21.31 -14.09 C 15.95 -9.91 C 14.74 -9.09 C 13.60 -9.98 C 16.53 -12.52 C 18.55 -9.91 N 20.18 -11.83 C 17.24 -9.27 C 18.79 -13.62 C 15.64 -11.33 C 20.18 -13.25 C 17.96 -12.52 C 14.07 -11.33 C 18.88 -11.33 19 1 -2 2 13 1 3 14 1 18 4 -1 5 15 2 6 16 2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', '19 20 H 19.64 -10.74 C:16 17.24 -7.88 C:9 18.30 -14.94 C:19 13.22 -12.52 O 16.20 -10.43 O 21.31 -14.09 C:133 15.95 -9.91 C:27 14.74 -9.09 C:36 13.60 -9.98 C:43 16.53 -12.52 C:46 18.55 -9.91 N 20.18 -11.83 C:130 17.24 -9.27 C:133 18.79 -13.62 C:210 15.64 -11.33 C:174 20.18 -13.25 C:152 17.96 -12.52 C:48 14.07 -11.33 C:59 18.88 -11.33 19 1 -2 2 13 1 3 14 1 18 4 -1 5 15 2 6 16 2 7 8 1 7 13 2 8 9 1 9 18 1 10 15 1 10 17 1 11 13 1 11 19 1 12 16 1 12 19 1 14 16 1 14 17 2 15 18 1 17 19 1', 'C15H21NO2', 247.174, 'C', 'hca09_1665_3', 5075, '', '', '1', 55, NULL, NULL),
(20265, 'Eupalinolide C', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:15])[C@@H:3](O[C:3001]([CH3:3002])=O)[CH2:2][CH:1]=[C:10]([CH2:14]O)[CH2:9][C@@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[C@@:7]1([H])[C:11](=[CH2:13])[C:12](=O)O2', '[H][C@@]12C=C(C)[C@@H](OC(C)=O)CC=C(CO)C[C@@H](OC(=O)C(C)=CCO)[C@@]1([H])C(=C)C(=O)O2', '[H][C@@:78]12[CH:127]=[C:137]([CH3:23])[C@@H:71](O[C:170]([CH3:21])=O)[CH2:29][CH:128]=[C:139]([CH2:61]O)[CH2:38][C@@H:74](O[C:166](=O)[C:128]([CH3:13])=[CH:142][CH2:60]O)[C@@:48]1([H])[C:137](=[CH2:125])[C:170](=O)O2', '32 33 H 15.66 -11.00 H 16.72 -11.54 C:13 17.41 -15.16 C:3002 9.24 -9.66 C:8005 21.65 -13.93 C:15 11.60 -12.58 O 10.45 -11.76 O 20.44 -10.44 O 14.58 -15.48 O 25.29 -11.84 O 15.54 -7.40 C:8003 22.86 -11.84 C:1 15.44 -10.36 C:5 14.15 -12.58 C:8004 24.08 -12.54 C:14 16.72 -8.14 C:2 14.15 -9.62 C:9 18.00 -10.36 O 11.66 -9.66 O 19.22 -12.54 O 14.67 -13.11 C:3001 10.45 -10.36 C:8002 21.65 -12.54 C:4 12.88 -11.84 C:11 16.52 -14.03 C:8001 20.44 -11.84 C:12 15.25 -14.20 C:10 16.72 -9.62 C:3 12.88 -10.36 C:8 18.00 -11.84 C:6 15.44 -11.84 C:7 16.72 -12.58 31 1 -1 32 2 -2 3 25 2 4 22 1 5 23 1 6 24 1 7 22 2 8 26 2 9 27 2 10 15 1 11 16 1 12 15 1 12 23 2 13 17 1 13 28 2 14 24 2 14 31 1 16 28 1 17 29 1 18 28 1 18 30 1 19 22 1 29 19 -1 20 26 1 30 20 -1 21 27 1 21 31 1 23 26 1 24 29 1 25 27 1 25 32 1 30 32 1 31 32 1', '32 33 H 15.66 -11.00 H 16.72 -11.54 C 17.41 -15.16 C 9.24 -9.66 C 21.65 -13.93 C 11.60 -12.58 O 10.45 -11.76 O 20.44 -10.44 O 14.58 -15.48 O 25.29 -11.84 O 15.54 -7.40 C 22.86 -11.84 C 15.44 -10.36 C 14.15 -12.58 C 24.08 -12.54 C 16.72 -8.14 C 14.15 -9.62 C 18.00 -10.36 O 11.66 -9.66 O 19.22 -12.54 O 14.67 -13.11 C 10.45 -10.36 C 21.65 -12.54 C 12.88 -11.84 C 16.52 -14.03 C 20.44 -11.84 C 15.25 -14.20 C 16.72 -9.62 C 12.88 -10.36 C 18.00 -11.84 C 15.44 -11.84 C 16.72 -12.58 31 1 -1 32 2 -2 3 25 2 4 22 1 5 23 1 6 24 1 7 22 2 8 26 2 9 27 2 10 15 1 11 16 1 12 15 1 12 23 2 13 17 1 13 28 2 14 24 2 14 31 1 16 28 1 17 29 1 18 28 1 18 30 1 19 22 1 29 19 -1 20 26 1 30 20 -1 21 27 1 21 31 1 23 26 1 24 29 1 25 27 1 25 32 1 30 32 1 31 32 1', '32 33 H 15.66 -11.00 H 16.72 -11.54 C:125 17.41 -15.16 C:21 9.24 -9.66 C:13 21.65 -13.93 C:23 11.60 -12.58 O 10.45 -11.76 O 20.44 -10.44 O 14.58 -15.48 O 25.29 -11.84 O 15.54 -7.40 C:142 22.86 -11.84 C:128 15.44 -10.36 C:127 14.15 -12.58 C:60 24.08 -12.54 C:61 16.72 -8.14 C:29 14.15 -9.62 C:38 18.00 -10.36 O 11.66 -9.66 O 19.22 -12.54 O 14.67 -13.11 C:170 10.45 -10.36 C:128 21.65 -12.54 C:137 12.88 -11.84 C:137 16.52 -14.03 C:166 20.44 -11.84 C:170 15.25 -14.20 C:139 16.72 -9.62 C:71 12.88 -10.36 C:74 18.00 -11.84 C:78 15.44 -11.84 C:48 16.72 -12.58 31 1 -1 32 2 -2 3 25 2 4 22 1 5 23 1 6 24 1 7 22 2 8 26 2 9 27 2 10 15 1 11 16 1 12 15 1 12 23 2 13 17 1 13 28 2 14 24 2 14 31 1 16 28 1 17 29 1 18 28 1 18 30 1 19 22 1 29 19 -1 20 26 1 30 20 -1 21 27 1 21 31 1 23 26 1 24 29 1 25 27 1 25 32 1 30 32 1 31 32 1', 'C22H28O8', 420.246, 'C', 'jan09_339_1', 5076, '', '', '1', 55, NULL, NULL),
(20266, 'Eupalinolide D', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:15])[C@@H:3](O[C:3001]([CH3:3002])=O)[CH2:2][CH:1]=[C:10]([CH2:14]O[C:14001]([CH3:14002])=O)[CH2:9][C@@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O[C:8006]([CH3:8007])=O)[C@@:7]1([H])[C:11](=[CH2:13])[C:12](=O)O2', '[H][C@@]12C=C(C)[C@@H](OC(C)=O)CC=C(COC(C)=O)C[C@@H](OC(=O)C(C)=CCOC(C)=O)[C@@]1([H])C(=C)C(=O)O2', '[H][C@@:78]12[CH:126]=[C:136]([CH3:23])[C@@H:71](O[C:170]([CH3:21])=O)[CH2:29][CH:130]=[C:135]([CH2:63]O[C:170]([CH3:21])=O)[CH2:38][C@@H:74](O[C:166](=O)[C:130]([CH3:13])=[CH:139][CH2:61]O[C:169]([CH3:21])=O)[C@@:49]1([H])[C:137](=[CH2:125])[C:170](=O)O2', '38 39 H 14.43 -12.02 H 15.49 -12.56 C:13 16.18 -16.18 C:8007 26.50 -12.86 C:14002 13.12 -6.31 C:3002 8.01 -10.68 C:8005 20.43 -14.95 C:15 10.37 -13.60 O 25.30 -14.96 O 15.52 -6.32 O 9.22 -12.78 O 19.22 -11.46 O 13.35 -16.50 C:8003 21.64 -12.86 C:1 14.21 -11.38 C:5 12.92 -13.60 C:8004 22.86 -13.56 C:2 12.92 -10.64 C:14 15.49 -9.16 C:9 16.77 -11.38 O 24.07 -12.86 O 14.31 -8.42 O 10.43 -10.68 O 17.99 -13.56 O 13.44 -14.13 C:8006 25.30 -13.56 C:14001 14.31 -7.02 C:3001 9.22 -11.38 C:8002 20.43 -13.56 C:4 11.65 -12.86 C:11 15.29 -15.05 C:10 15.49 -10.64 C:8001 19.22 -12.86 C:12 14.02 -15.22 C:3 11.65 -11.38 C:8 16.77 -12.86 C:6 14.21 -12.86 C:7 15.49 -13.60 37 1 -1 38 2 -2 3 31 2 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 9 26 2 10 27 2 11 28 2 12 33 2 13 34 2 14 17 1 14 29 2 15 18 1 15 32 2 16 30 2 16 37 1 17 21 1 18 35 1 19 22 1 19 32 1 20 32 1 20 36 1 21 26 1 22 27 1 23 28 1 35 23 -1 24 33 1 36 24 -1 25 34 1 25 37 1 29 33 1 30 35 1 31 34 1 31 38 1 36 38 1 37 38 1', '38 39 H 14.43 -12.02 H 15.49 -12.56 C 16.18 -16.18 C 26.50 -12.86 C 13.12 -6.31 C 8.01 -10.68 C 20.43 -14.95 C 10.37 -13.60 O 25.30 -14.96 O 15.52 -6.32 O 9.22 -12.78 O 19.22 -11.46 O 13.35 -16.50 C 21.64 -12.86 C 14.21 -11.38 C 12.92 -13.60 C 22.86 -13.56 C 12.92 -10.64 C 15.49 -9.16 C 16.77 -11.38 O 24.07 -12.86 O 14.31 -8.42 O 10.43 -10.68 O 17.99 -13.56 O 13.44 -14.13 C 25.30 -13.56 C 14.31 -7.02 C 9.22 -11.38 C 20.43 -13.56 C 11.65 -12.86 C 15.29 -15.05 C 15.49 -10.64 C 19.22 -12.86 C 14.02 -15.22 C 11.65 -11.38 C 16.77 -12.86 C 14.21 -12.86 C 15.49 -13.60 37 1 -1 38 2 -2 3 31 2 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 9 26 2 10 27 2 11 28 2 12 33 2 13 34 2 14 17 1 14 29 2 15 18 1 15 32 2 16 30 2 16 37 1 17 21 1 18 35 1 19 22 1 19 32 1 20 32 1 20 36 1 21 26 1 22 27 1 23 28 1 35 23 -1 24 33 1 36 24 -1 25 34 1 25 37 1 29 33 1 30 35 1 31 34 1 31 38 1 36 38 1 37 38 1', '38 39 H 14.43 -12.02 H 15.49 -12.56 C:125 16.18 -16.18 C:21 26.50 -12.86 C:21 13.12 -6.31 C:21 8.01 -10.68 C:13 20.43 -14.95 C:23 10.37 -13.60 O 25.30 -14.96 O 15.52 -6.32 O 9.22 -12.78 O 19.22 -11.46 O 13.35 -16.50 C:139 21.64 -12.86 C:130 14.21 -11.38 C:126 12.92 -13.60 C:61 22.86 -13.56 C:29 12.92 -10.64 C:63 15.49 -9.16 C:38 16.77 -11.38 O 24.07 -12.86 O 14.31 -8.42 O 10.43 -10.68 O 17.99 -13.56 O 13.44 -14.13 C:169 25.30 -13.56 C:170 14.31 -7.02 C:170 9.22 -11.38 C:130 20.43 -13.56 C:136 11.65 -12.86 C:137 15.29 -15.05 C:135 15.49 -10.64 C:166 19.22 -12.86 C:170 14.02 -15.22 C:71 11.65 -11.38 C:74 16.77 -12.86 C:78 14.21 -12.86 C:49 15.49 -13.60 37 1 -1 38 2 -2 3 31 2 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 9 26 2 10 27 2 11 28 2 12 33 2 13 34 2 14 17 1 14 29 2 15 18 1 15 32 2 16 30 2 16 37 1 17 21 1 18 35 1 19 22 1 19 32 1 20 32 1 20 36 1 21 26 1 22 27 1 23 28 1 35 23 -1 24 33 1 36 24 -1 25 34 1 25 37 1 29 33 1 30 35 1 31 34 1 31 38 1 36 38 1 37 38 1', 'C26H32O10', 504.288, 'C', 'jan09_339_2', 5076, '', '', '1', 55, NULL, NULL),
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(20278, 'Vernangulide B', '[(5R,6R,7R,8S,10S)-14-acetoxy-8-[2-hydroxymethylacrylat]-elema-1,3,11(13)-trien-15-al-6,12-olid]', 'Terpenoids', 'Sesquiterpenoids', 'Elemanes', '[H][C@:6]12O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@@H:8](O[C:8001](=O)[C:8002](=[CH2:8004])[CH2:8003]O)[CH2:9][C@:10]([CH:1]=[CH2:2])([CH2:14]O[C:14001]([CH3:14002])=O)[C@:5]2([H])[C:4](=[CH2:3])[CH:15]=O', '[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](OC(=O)C(=C)CO)C[C@](C=C)(COC(C)=O)[C@]2([H])C(=C)C=O', '[H][C@:78]12O[C:168](=O)[C:138](=[CH2:120])[C@:52]1([H])[C@@H:70](O[C:166](=O)[C:142](=[CH2:125])[CH2:61]O)[CH2:41][C@:46]([CH:142]=[CH2:115])([CH2:66]O[C:171]([CH3:21])=O)[C@:47]2([H])[C:145](=[CH2:140])[CH:195]=O', '32 33 H 16.69 -12.13 H 17.95 -13.59 H 15.43 -13.59 C:2 12.89 -11.07 C:8004 20.36 -6.85 C:3 12.89 -12.53 C:13 20.42 -13.22 C:14002 13.02 -6.77 O 12.96 -15.43 O 15.43 -6.77 O 17.95 -8.25 O 19.15 -16.05 O 21.57 -10.33 C:1 14.17 -10.33 C:15 14.17 -14.74 C:8003 21.57 -8.94 C:14 15.43 -9.61 C:9 16.69 -10.33 O 14.24 -8.87 O 19.15 -10.33 O 17.00 -14.67 C:14001 14.24 -7.47 C:8002 20.36 -8.25 C:4 14.17 -13.27 C:11 19.02 -13.50 C:8001 19.15 -8.94 C:12 18.43 -14.82 C:8 17.95 -11.07 C:6 16.69 -13.27 C:7 17.95 -12.53 C:5 15.43 -12.53 C:10 15.43 -11.07 29 1 -1 30 2 -2 31 3 -2 4 14 2 5 23 2 6 24 2 7 25 2 8 22 1 9 15 2 10 22 2 11 26 2 12 27 2 13 16 1 14 32 1 15 24 1 16 23 1 17 19 1 32 17 -1 18 28 1 18 32 1 19 22 1 20 26 1 28 20 -2 21 27 1 21 29 1 23 26 1 24 31 1 25 27 1 25 30 1 28 30 1 29 30 1 29 31 1 31 32 1', '32 33 H 16.69 -12.13 H 17.95 -13.59 H 15.43 -13.59 C 12.89 -11.07 C 20.36 -6.85 C 12.89 -12.53 C 20.42 -13.22 C 13.02 -6.77 O 12.96 -15.43 O 15.43 -6.77 O 17.95 -8.25 O 19.15 -16.05 O 21.57 -10.33 C 14.17 -10.33 C 14.17 -14.74 C 21.57 -8.94 C 15.43 -9.61 C 16.69 -10.33 O 14.24 -8.87 O 19.15 -10.33 O 17.00 -14.67 C 14.24 -7.47 C 20.36 -8.25 C 14.17 -13.27 C 19.02 -13.50 C 19.15 -8.94 C 18.43 -14.82 C 17.95 -11.07 C 16.69 -13.27 C 17.95 -12.53 C 15.43 -12.53 C 15.43 -11.07 29 1 -1 30 2 -2 31 3 -2 4 14 2 5 23 2 6 24 2 7 25 2 8 22 1 9 15 2 10 22 2 11 26 2 12 27 2 13 16 1 14 32 1 15 24 1 16 23 1 17 19 1 32 17 -1 18 28 1 18 32 1 19 22 1 20 26 1 28 20 -2 21 27 1 21 29 1 23 26 1 24 31 1 25 27 1 25 30 1 28 30 1 29 30 1 29 31 1 31 32 1', '32 33 H 16.69 -12.13 H 17.95 -13.59 H 15.43 -13.59 C:115 12.89 -11.07 C:125 20.36 -6.85 C:140 12.89 -12.53 C:120 20.42 -13.22 C:21 13.02 -6.77 O 12.96 -15.43 O 15.43 -6.77 O 17.95 -8.25 O 19.15 -16.05 O 21.57 -10.33 C:142 14.17 -10.33 C:195 14.17 -14.74 C:61 21.57 -8.94 C:66 15.43 -9.61 C:41 16.69 -10.33 O 14.24 -8.87 O 19.15 -10.33 O 17.00 -14.67 C:171 14.24 -7.47 C:142 20.36 -8.25 C:145 14.17 -13.27 C:138 19.02 -13.50 C:166 19.15 -8.94 C:168 18.43 -14.82 C:70 17.95 -11.07 C:78 16.69 -13.27 C:52 17.95 -12.53 C:47 15.43 -12.53 C:46 15.43 -11.07 29 1 -1 30 2 -2 31 3 -2 4 14 2 5 23 2 6 24 2 7 25 2 8 22 1 9 15 2 10 22 2 11 26 2 12 27 2 13 16 1 14 32 1 15 24 1 16 23 1 17 19 1 32 17 -1 18 28 1 18 32 1 19 22 1 20 26 1 28 20 -2 21 27 1 21 29 1 23 26 1 24 31 1 25 27 1 25 30 1 28 30 1 29 30 1 29 31 1 31 32 1', 'C21H24O8', 404.244, 'A', 'ph09_601_2', 5082, '', '', '1', 55, NULL, NULL),
(20279, '', '8β-Hydroxy-9α-(2-methylbutyryloxy)-14-oxoacanthospermolide', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[CH2:13]=[C:11]1[C:12](=O)O[C@@H:6]2[CH:5]=[C:4]([CH3:15])[CH2:3][CH2:2][CH:1]=[C:10]([CH:14]=O)[C@@H:9](O[C:9001](=O)[CH:9002]([CH3:9005])[CH2:9003][CH3:9004])[C@@H:8](O)[C@@H:7]12', 'C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@@H](OC(=O)C(C)CC)[C@@H](O)[C@@H]12', '[CH2:120]=[C:136]1[C:169](=O)O[C@@H:74]2[CH:127]=[C:139]([CH3:17])[CH2:37][CH2:27][CH:159]=[C:142]([CH:194]=O)[C@@H:73](O[C:176](=O)[CH:41]([CH3:12])[CH2:27][CH3:16])[C@@H:68](O)[C@@H:51]12', '26 27 C:13 22.48 -13.51 C:9004 12.00 -10.24 C:15 16.40 -12.82 C:9005 14.45 -11.57 O 19.72 -7.02 O 20.61 -15.87 O 15.62 -8.03 O 21.55 -10.29 C:14 19.94 -8.35 C:1 17.67 -8.60 C:5 18.36 -11.57 C:9003 13.19 -9.51 C:2 16.40 -9.18 C:3 16.13 -10.53 O 19.10 -14.09 O 17.44 -10.41 C:4 16.98 -11.57 C:11 21.14 -13.51 C:12 20.31 -14.56 C:9001 15.62 -9.43 C:10 18.90 -9.18 C:9002 14.45 -10.17 C:8 20.41 -11.00 C:6 19.10 -12.73 C:9 19.10 -10.41 C:7 20.41 -12.36 1 18 2 2 12 1 3 17 1 4 22 1 5 9 2 6 19 2 7 20 2 23 8 -1 9 21 1 10 13 1 10 21 2 11 17 2 11 24 1 12 22 1 13 14 1 14 17 1 15 19 1 24 15 -2 16 20 1 25 16 -2 18 19 1 26 18 -1 20 22 1 21 25 1 23 25 1 23 26 1 24 26 1', '26 27 C 22.48 -13.51 C 12.00 -10.24 C 16.40 -12.82 C 14.45 -11.57 O 19.72 -7.02 O 20.61 -15.87 O 15.62 -8.03 O 21.55 -10.29 C 19.94 -8.35 C 17.67 -8.60 C 18.36 -11.57 C 13.19 -9.51 C 16.40 -9.18 C 16.13 -10.53 O 19.10 -14.09 O 17.44 -10.41 C 16.98 -11.57 C 21.14 -13.51 C 20.31 -14.56 C 15.62 -9.43 C 18.90 -9.18 C 14.45 -10.17 C 20.41 -11.00 C 19.10 -12.73 C 19.10 -10.41 C 20.41 -12.36 1 18 2 2 12 1 3 17 1 4 22 1 5 9 2 6 19 2 7 20 2 23 8 -1 9 21 1 10 13 1 10 21 2 11 17 2 11 24 1 12 22 1 13 14 1 14 17 1 15 19 1 24 15 -2 16 20 1 25 16 -2 18 19 1 26 18 -1 20 22 1 21 25 1 23 25 1 23 26 1 24 26 1', '26 27 C:120 22.48 -13.51 C:16 12.00 -10.24 C:17 16.40 -12.82 C:12 14.45 -11.57 O 19.72 -7.02 O 20.61 -15.87 O 15.62 -8.03 O 21.55 -10.29 C:194 19.94 -8.35 C:159 17.67 -8.60 C:127 18.36 -11.57 C:27 13.19 -9.51 C:27 16.40 -9.18 C:37 16.13 -10.53 O 19.10 -14.09 O 17.44 -10.41 C:139 16.98 -11.57 C:136 21.14 -13.51 C:169 20.31 -14.56 C:176 15.62 -9.43 C:142 18.90 -9.18 C:41 14.45 -10.17 C:68 20.41 -11.00 C:74 19.10 -12.73 C:73 19.10 -10.41 C:51 20.41 -12.36 1 18 2 2 12 1 3 17 1 4 22 1 5 9 2 6 19 2 7 20 2 23 8 -1 9 21 1 10 13 1 10 21 2 11 17 2 11 24 1 12 22 1 13 14 1 14 17 1 15 19 1 24 15 -2 16 20 1 25 16 -2 18 19 1 26 18 -1 20 22 1 21 25 1 23 25 1 23 26 1 24 26 1', 'C20H26O6', 362.21, 'C', 'phl09_93_3', 5083, '', '', '1', 55, NULL, NULL),
(20280, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[CH2:13]=[C:11]1[C:12](=O)O[C@@H:6]2[CH:5]=[C:4]([CH3:15])[CH2:3][CH2:2][CH:1]=[C:10]([CH:14]=O)[C@@H:9](O)[C@@H:8](O[C:8001](=O)[CH:8002]([CH3:8005])[CH2:8003][CH3:8004])[C@@H:7]12', 'C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@@H](O)[C@@H](OC(=O)C(C)CC)[C@@H]12', '[CH2:120]=[C:133]1[C:167](=O)O[C@@H:74]2[CH:126]=[C:136]([CH3:16])[CH2:35][CH2:25][CH:154]=[C:145]([CH:195]=O)[C@@H:69](O)[C@@H:70](O[C:175](=O)[CH:40]([CH3:11])[CH2:26][CH3:15])[C@@H:50]12', '26 27 C:13 18.57 -13.53 C:8004 22.45 -10.06 C:15 12.30 -12.82 C:8005 20.03 -8.73 O 15.72 -6.84 O 16.64 -15.96 O 18.82 -12.27 O 13.58 -10.33 C:14 15.95 -8.21 C:1 13.61 -8.47 C:5 14.32 -11.53 C:8003 21.26 -10.80 C:2 12.30 -9.07 C:3 12.03 -10.46 O 15.08 -14.12 O 17.61 -10.21 C:4 12.90 -11.53 C:11 17.19 -13.53 C:12 16.33 -14.61 C:8001 18.82 -10.87 C:10 14.88 -9.07 C:8002 20.03 -10.13 C:9 15.08 -10.33 C:6 15.08 -12.72 C:8 16.43 -10.94 C:7 16.43 -12.34 1 18 2 2 12 1 3 17 1 4 22 1 5 9 2 6 19 2 7 20 2 23 8 -2 9 21 1 10 13 1 10 21 2 11 17 2 11 24 1 12 22 1 13 14 1 14 17 1 15 19 1 24 15 -2 16 20 1 25 16 -1 18 19 1 26 18 -1 20 22 1 21 23 1 23 25 1 24 26 1 25 26 1', '26 27 C 18.57 -13.53 C 22.45 -10.06 C 12.30 -12.82 C 20.03 -8.73 O 15.72 -6.84 O 16.64 -15.96 O 18.82 -12.27 O 13.58 -10.33 C 15.95 -8.21 C 13.61 -8.47 C 14.32 -11.53 C 21.26 -10.80 C 12.30 -9.07 C 12.03 -10.46 O 15.08 -14.12 O 17.61 -10.21 C 12.90 -11.53 C 17.19 -13.53 C 16.33 -14.61 C 18.82 -10.87 C 14.88 -9.07 C 20.03 -10.13 C 15.08 -10.33 C 15.08 -12.72 C 16.43 -10.94 C 16.43 -12.34 1 18 2 2 12 1 3 17 1 4 22 1 5 9 2 6 19 2 7 20 2 23 8 -2 9 21 1 10 13 1 10 21 2 11 17 2 11 24 1 12 22 1 13 14 1 14 17 1 15 19 1 24 15 -2 16 20 1 25 16 -1 18 19 1 26 18 -1 20 22 1 21 23 1 23 25 1 24 26 1 25 26 1', '26 27 C:120 18.57 -13.53 C:15 22.45 -10.06 C:16 12.30 -12.82 C:11 20.03 -8.73 O 15.72 -6.84 O 16.64 -15.96 O 18.82 -12.27 O 13.58 -10.33 C:195 15.95 -8.21 C:154 13.61 -8.47 C:126 14.32 -11.53 C:26 21.26 -10.80 C:25 12.30 -9.07 C:35 12.03 -10.46 O 15.08 -14.12 O 17.61 -10.21 C:136 12.90 -11.53 C:133 17.19 -13.53 C:167 16.33 -14.61 C:175 18.82 -10.87 C:145 14.88 -9.07 C:40 20.03 -10.13 C:69 15.08 -10.33 C:74 15.08 -12.72 C:70 16.43 -10.94 C:50 16.43 -12.34 1 18 2 2 12 1 3 17 1 4 22 1 5 9 2 6 19 2 7 20 2 23 8 -2 9 21 1 10 13 1 10 21 2 11 17 2 11 24 1 12 22 1 13 14 1 14 17 1 15 19 1 24 15 -2 16 20 1 25 16 -1 18 19 1 26 18 -1 20 22 1 21 23 1 23 25 1 24 26 1 25 26 1', 'C20H26O6', 362.21, 'C', 'phl09_93_7', 5083, '', '', '1', 55, NULL, NULL),
(20281, 'Repraesentin D', '', 'Terpenoids', 'Sesquiterpenoids', 'Lactaranes', '[H][C@@:9]12[CH2:8][C:7]3=[C:6]([CH2:4][C@@H:3]([CH3:15])[C@:2]1([H])[C@H:1](O)[C@@:11]([CH3:13])([CH2:12]O)[CH2:10]2)[C:5](=O)O[CH2:14]3', '[H][C@@]12CC3=C(C[C@@H](C)[C@]1([H])[C@H](O)[C@@](C)(CO)C2)C(=O)OC3', '[H][C@@:40]12[CH2:33][C:165]3=[C:128]([CH2:34][C@@H:30]([CH3:22])[C@:55]1([H])[C@H:79](O)[C@@:48]([CH3:20])([CH2:70]O)[CH2:43]2)[C:178](=O)O[CH2:74]3', '21 23 H 17.67 -13.57 H 17.67 -10.03 C:15 16.83 -8.79 C:13 21.25 -12.39 O 12.15 -11.00 O 22.37 -11.52 O 19.53 -9.31 C:12 21.10 -10.95 C:14 14.09 -14.06 C:4 15.12 -10.50 C:8 16.53 -13.44 C:10 19.08 -12.98 O 12.85 -13.38 C:5 13.12 -12.01 C:7 15.12 -13.12 C:6 14.50 -11.80 C:3 16.53 -10.17 C:1 19.08 -10.63 C:9 17.67 -12.53 C:11 19.93 -11.80 C:2 17.67 -11.08 19 1 -1 21 2 -1 17 3 -1 20 4 -2 5 14 2 6 8 1 18 7 -2 20 8 -1 9 13 1 9 15 1 10 16 1 10 17 1 11 15 1 11 19 1 12 19 1 12 20 1 13 14 1 14 16 1 15 16 2 17 21 1 18 20 1 18 21 1 19 21 1', '21 23 H 17.67 -13.57 H 17.67 -10.03 C 16.83 -8.79 C 21.25 -12.39 O 12.15 -11.00 O 22.37 -11.52 O 19.53 -9.31 C 21.10 -10.95 C 14.09 -14.06 C 15.12 -10.50 C 16.53 -13.44 C 19.08 -12.98 O 12.85 -13.38 C 13.12 -12.01 C 15.12 -13.12 C 14.50 -11.80 C 16.53 -10.17 C 19.08 -10.63 C 17.67 -12.53 C 19.93 -11.80 C 17.67 -11.08 19 1 -1 21 2 -1 17 3 -1 20 4 -2 5 14 2 6 8 1 18 7 -2 20 8 -1 9 13 1 9 15 1 10 16 1 10 17 1 11 15 1 11 19 1 12 19 1 12 20 1 13 14 1 14 16 1 15 16 2 17 21 1 18 20 1 18 21 1 19 21 1', '21 23 H 17.67 -13.57 H 17.67 -10.03 C:22 16.83 -8.79 C:20 21.25 -12.39 O 12.15 -11.00 O 22.37 -11.52 O 19.53 -9.31 C:70 21.10 -10.95 C:74 14.09 -14.06 C:34 15.12 -10.50 C:33 16.53 -13.44 C:43 19.08 -12.98 O 12.85 -13.38 C:178 13.12 -12.01 C:165 15.12 -13.12 C:128 14.50 -11.80 C:30 16.53 -10.17 C:79 19.08 -10.63 C:40 17.67 -12.53 C:48 19.93 -11.80 C:55 17.67 -11.08 19 1 -1 21 2 -1 17 3 -1 20 4 -2 5 14 2 6 8 1 18 7 -2 20 8 -1 9 13 1 9 15 1 10 16 1 10 17 1 11 15 1 11 19 1 12 19 1 12 20 1 13 14 1 14 16 1 15 16 2 17 21 1 18 20 1 18 21 1 19 21 1', 'C15H22O4', 266.174, 'M', 'bbb06_1502_1', 5084, '1', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(20282, 'Repraesentin E', '', 'Terpenoids', 'Sesquiterpenoids', 'Lactaranes', '[H][C@@:9]12[CH2:8][C:7]3=[C:6]([CH2:4][C@@H:3]([CH3:15])[C@:2]1([H])[C@H:1](O)[C@@:11]([CH3:13])([C:12](=O)O)[CH2:10]2)[C:5](=O)O[CH2:14]3', '[H][C@@]12CC3=C(C[C@@H](C)[C@]1([H])[C@H](O)[C@@](C)(C(=O)O)C2)C(=O)OC3', '[H][C@@:39]12[CH2:32][C:162]3=[C:127]([CH2:33][C@@H:29]([CH3:22])[C@:54]1([H])[C@H:79](O)[C@@:55]([CH3:21])([C:181](=O)O)[CH2:42]2)[C:175](=O)O[CH2:72]3', '22 24 H 17.67 -13.57 H 17.67 -10.03 C:15 16.83 -8.79 C:13 21.25 -12.39 O 21.10 -9.55 O 12.15 -11.00 O 22.37 -11.52 O 19.53 -9.31 C:14 14.09 -14.06 C:4 15.12 -10.50 C:8 16.53 -13.44 C:10 19.08 -12.98 O 12.85 -13.38 C:12 21.10 -10.95 C:5 13.12 -12.01 C:7 15.12 -13.12 C:6 14.50 -11.80 C:3 16.53 -10.17 C:1 19.08 -10.63 C:9 17.67 -12.53 C:11 19.93 -11.80 C:2 17.67 -11.08 20 1 -1 22 2 -1 18 3 -1 21 4 -2 5 14 2 6 15 2 7 14 1 19 8 -2 9 13 1 9 16 1 10 17 1 10 18 1 11 16 1 11 20 1 12 20 1 12 21 1 13 15 1 21 14 -1 15 17 1 16 17 2 18 22 1 19 21 1 19 22 1 20 22 1', '22 24 H 17.67 -13.57 H 17.67 -10.03 C 16.83 -8.79 C 21.25 -12.39 O 21.10 -9.55 O 12.15 -11.00 O 22.37 -11.52 O 19.53 -9.31 C 14.09 -14.06 C 15.12 -10.50 C 16.53 -13.44 C 19.08 -12.98 O 12.85 -13.38 C 21.10 -10.95 C 13.12 -12.01 C 15.12 -13.12 C 14.50 -11.80 C 16.53 -10.17 C 19.08 -10.63 C 17.67 -12.53 C 19.93 -11.80 C 17.67 -11.08 20 1 -1 22 2 -1 18 3 -1 21 4 -2 5 14 2 6 15 2 7 14 1 19 8 -2 9 13 1 9 16 1 10 17 1 10 18 1 11 16 1 11 20 1 12 20 1 12 21 1 13 15 1 21 14 -1 15 17 1 16 17 2 18 22 1 19 21 1 19 22 1 20 22 1', '22 24 H 17.67 -13.57 H 17.67 -10.03 C:22 16.83 -8.79 C:21 21.25 -12.39 O 21.10 -9.55 O 12.15 -11.00 O 22.37 -11.52 O 19.53 -9.31 C:72 14.09 -14.06 C:33 15.12 -10.50 C:32 16.53 -13.44 C:42 19.08 -12.98 O 12.85 -13.38 C:181 21.10 -10.95 C:175 13.12 -12.01 C:162 15.12 -13.12 C:127 14.50 -11.80 C:29 16.53 -10.17 C:79 19.08 -10.63 C:39 17.67 -12.53 C:55 19.93 -11.80 C:54 17.67 -11.08 20 1 -1 22 2 -1 18 3 -1 21 4 -2 5 14 2 6 15 2 7 14 1 19 8 -2 9 13 1 9 16 1 10 17 1 10 18 1 11 16 1 11 20 1 12 20 1 12 21 1 13 15 1 21 14 -1 15 17 1 16 17 2 18 22 1 19 21 1 19 22 1 20 22 1', 'C15H20O5', 280.173, 'P', 'bbb06_1502_2', 5084, '1', '', '1', 55, NULL, NULL),
(20283, 'Repraesentin F', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@@:9]13[CH2:10][C@:11]([CH3:12])([CH2:13]O)[CH2:1][C@:2]1([H])[C@@:3]2([CH3:15])[CH2:4][CH2:5][C@@:6]2(O)[C@@H:7]3[C:8]([CH3:14])=O', '[H][C@@]13C[C@](C)(CO)C[C@]1([H])[C@@]2(C)CC[C@@]2(O)[C@@H]3C(C)=O', '[H][C@@:42]13[CH2:41][C@:46]([CH3:26])([CH2:71]O)[CH2:38][C@:53]1([H])[C@@:52]2([CH3:18])[CH2:27][CH2:28][C@@:84]2(O)[C@@H:69]3[C:209]([CH3:31])=O', '20 22 H 16.56 -12.57 H 16.56 -9.04 C:14 15.72 -14.37 C:12 19.88 -11.85 C:15 16.06 -8.49 O 13.37 -13.59 O 21.23 -10.14 O 13.56 -11.98 C:13 19.88 -9.76 C:4 14.09 -8.82 C:5 13.27 -9.97 C:10 17.98 -11.98 C:1 17.98 -9.62 C:8 14.76 -13.31 C:7 15.23 -11.95 C:11 18.83 -10.81 C:9 16.56 -11.54 C:2 16.56 -10.08 C:3 15.23 -9.65 C:6 14.40 -10.81 17 1 -2 18 2 -2 3 14 1 16 4 -2 19 5 -1 6 14 2 7 9 1 20 8 -1 16 9 -1 10 11 1 10 19 1 11 20 1 12 16 1 12 17 1 13 16 1 13 18 1 15 14 -1 15 17 1 15 20 1 17 18 1 18 19 1 19 20 1', '20 22 H 16.56 -12.57 H 16.56 -9.04 C 15.72 -14.37 C 19.88 -11.85 C 16.06 -8.49 O 13.37 -13.59 O 21.23 -10.14 O 13.56 -11.98 C 19.88 -9.76 C 14.09 -8.82 C 13.27 -9.97 C 17.98 -11.98 C 17.98 -9.62 C 14.76 -13.31 C 15.23 -11.95 C 18.83 -10.81 C 16.56 -11.54 C 16.56 -10.08 C 15.23 -9.65 C 14.40 -10.81 17 1 -2 18 2 -2 3 14 1 16 4 -2 19 5 -1 6 14 2 7 9 1 20 8 -1 16 9 -1 10 11 1 10 19 1 11 20 1 12 16 1 12 17 1 13 16 1 13 18 1 15 14 -1 15 17 1 15 20 1 17 18 1 18 19 1 19 20 1', '20 22 H 16.56 -12.57 H 16.56 -9.04 C:31 15.72 -14.37 C:26 19.88 -11.85 C:18 16.06 -8.49 O 13.37 -13.59 O 21.23 -10.14 O 13.56 -11.98 C:71 19.88 -9.76 C:27 14.09 -8.82 C:28 13.27 -9.97 C:41 17.98 -11.98 C:38 17.98 -9.62 C:209 14.76 -13.31 C:69 15.23 -11.95 C:46 18.83 -10.81 C:42 16.56 -11.54 C:53 16.56 -10.08 C:52 15.23 -9.65 C:84 14.40 -10.81 17 1 -2 18 2 -2 3 14 1 16 4 -2 19 5 -1 6 14 2 7 9 1 20 8 -1 16 9 -1 10 11 1 10 19 1 11 20 1 12 16 1 12 17 1 13 16 1 13 18 1 15 14 -1 15 17 1 15 20 1 17 18 1 18 19 1 19 20 1', 'C15H24O3', 252.175, 'C', 'bbb06_1502_3', 5084, '1', '', '1', 55, NULL, NULL),
(20284, '', '1,2-Dehydrolactarolide A', 'Terpenoids', 'Sesquiterpenoids', 'Lactaranes', '[H][C@@:9]13[CH2:10][C@@:11]([CH3:12])([CH3:13])[CH:1]=[C:2]1[C@@:3]([CH3:15])(O)[CH2:4][C:6]2=[C:7]([CH:14](O)O[C:5]2=O)[C@H:8]3O', '[H][C@@]13C[C@@](C)(C)C=C1[C@@](C)(O)CC2=C(C(O)OC2=O)[C@H]3O', '[H][C@@:51]13[CH2:43][C@@:42]([CH3:28])([CH3:29])[CH:138]=[C:147]1[C@@:71]([CH3:29])(O)[CH2:36][C:125]2=[C:162]([CH:97](O)O[C:172]2=O)[C@H:72]3O', '21 23 H 18.22 -12.82 C:12 21.60 -10.22 C:13 21.75 -11.65 C:15 18.03 -8.43 O 12.75 -10.27 O 14.85 -14.68 O 17.39 -14.04 O 16.68 -8.13 C:1 19.60 -9.91 C:4 15.70 -9.78 C:10 19.60 -12.23 O 13.44 -12.63 C:5 13.71 -11.27 C:6 15.08 -11.07 C:2 18.22 -10.35 C:7 15.70 -12.37 C:14 14.67 -13.30 C:8 17.10 -12.69 C:11 20.44 -11.07 C:3 17.10 -9.45 C:9 18.22 -11.79 21 1 -2 19 2 -1 19 3 -2 20 4 -1 5 13 2 6 17 1 18 7 -2 20 8 -2 9 15 2 9 19 1 10 14 1 10 20 1 11 19 1 11 21 1 12 13 1 12 17 1 13 14 1 14 16 2 15 20 1 15 21 1 16 17 1 16 18 1 18 21 1', '21 23 H 18.22 -12.82 C 21.60 -10.22 C 21.75 -11.65 C 18.03 -8.43 O 12.75 -10.27 O 14.85 -14.68 O 17.39 -14.04 O 16.68 -8.13 C 19.60 -9.91 C 15.70 -9.78 C 19.60 -12.23 O 13.44 -12.63 C 13.71 -11.27 C 15.08 -11.07 C 18.22 -10.35 C 15.70 -12.37 C 14.67 -13.30 C 17.10 -12.69 C 20.44 -11.07 C 17.10 -9.45 C 18.22 -11.79 21 1 -2 19 2 -1 19 3 -2 20 4 -1 5 13 2 6 17 1 18 7 -2 20 8 -2 9 15 2 9 19 1 10 14 1 10 20 1 11 19 1 11 21 1 12 13 1 12 17 1 13 14 1 14 16 2 15 20 1 15 21 1 16 17 1 16 18 1 18 21 1', '21 23 H 18.22 -12.82 C:28 21.60 -10.22 C:29 21.75 -11.65 C:29 18.03 -8.43 O 12.75 -10.27 O 14.85 -14.68 O 17.39 -14.04 O 16.68 -8.13 C:138 19.60 -9.91 C:36 15.70 -9.78 C:43 19.60 -12.23 O 13.44 -12.63 C:172 13.71 -11.27 C:125 15.08 -11.07 C:147 18.22 -10.35 C:162 15.70 -12.37 C:97 14.67 -13.30 C:72 17.10 -12.69 C:42 20.44 -11.07 C:71 17.10 -9.45 C:51 18.22 -11.79 21 1 -2 19 2 -1 19 3 -2 20 4 -1 5 13 2 6 17 1 18 7 -2 20 8 -2 9 15 2 9 19 1 10 14 1 10 20 1 11 19 1 11 21 1 12 13 1 12 17 1 13 14 1 14 16 2 15 20 1 15 21 1 16 17 1 16 18 1 18 21 1', 'C15H20O5', 280.165, 'Ac', 'bbb06_2307_1', 5085, '1', '', '1', 55, NULL, NULL),
(20285, 'Russujaponol A', '', 'Terpenoids', 'Sesquiterpenoids', 'Protoilludanes', '[H][C@@:9]13[CH2:10][C@:11]([CH3:13])([CH2:12]O)[CH2:1][C@:2]1(O)[C@@:3]2([CH3:15])[CH2:4][CH2:5][C@@:6]2(O)[C@@H:7]([CH3:14])[C:8]3=O', '[H][C@@]13C[C@](C)(CO)C[C@]1(O)[C@@]2(C)CC[C@@]2(O)[C@@H](C)C3=O', '[H][C@@:62]13[CH2:41][C@:47]([CH3:27])([CH2:70]O)[CH2:47][C@:88]1(O)[C@@:52]2([CH3:18])[CH2:24][CH2:28][C@@:78]2(O)[C@@H:48]([CH3:8])[C:214]3=O', '20 22 H 17.60 -12.99 C:14 13.84 -12.78 C:13 20.84 -10.31 C:15 17.16 -8.68 O 16.36 -14.18 O 20.49 -13.72 O 13.70 -10.36 O 17.60 -9.53 C:12 20.84 -12.37 C:4 15.62 -8.65 C:5 14.36 -9.37 C:10 18.97 -12.52 C:1 18.97 -10.18 C:8 16.36 -12.78 C:7 15.08 -12.07 C:11 19.81 -11.35 C:9 17.60 -12.07 C:3 16.36 -9.90 C:6 15.08 -10.62 C:2 17.60 -10.62 17 1 -2 15 2 -2 16 3 -2 18 4 -1 5 14 2 6 9 1 19 7 -1 20 8 -2 16 9 -1 10 11 1 10 18 1 11 19 1 12 16 1 12 17 1 13 16 1 13 20 1 14 15 1 14 17 1 15 19 1 17 20 1 18 19 1 18 20 1', '20 22 H 17.60 -12.99 C 13.84 -12.78 C 20.84 -10.31 C 17.16 -8.68 O 16.36 -14.18 O 20.49 -13.72 O 13.70 -10.36 O 17.60 -9.53 C 20.84 -12.37 C 15.62 -8.65 C 14.36 -9.37 C 18.97 -12.52 C 18.97 -10.18 C 16.36 -12.78 C 15.08 -12.07 C 19.81 -11.35 C 17.60 -12.07 C 16.36 -9.90 C 15.08 -10.62 C 17.60 -10.62 17 1 -2 15 2 -2 16 3 -2 18 4 -1 5 14 2 6 9 1 19 7 -1 20 8 -2 16 9 -1 10 11 1 10 18 1 11 19 1 12 16 1 12 17 1 13 16 1 13 20 1 14 15 1 14 17 1 15 19 1 17 20 1 18 19 1 18 20 1', '20 22 H 17.60 -12.99 C:8 13.84 -12.78 C:27 20.84 -10.31 C:18 17.16 -8.68 O 16.36 -14.18 O 20.49 -13.72 O 13.70 -10.36 O 17.60 -9.53 C:70 20.84 -12.37 C:24 15.62 -8.65 C:28 14.36 -9.37 C:41 18.97 -12.52 C:47 18.97 -10.18 C:214 16.36 -12.78 C:48 15.08 -12.07 C:47 19.81 -11.35 C:62 17.60 -12.07 C:52 16.36 -9.90 C:78 15.08 -10.62 C:88 17.60 -10.62 17 1 -2 15 2 -2 16 3 -2 18 4 -1 5 14 2 6 9 1 19 7 -1 20 8 -2 16 9 -1 10 11 1 10 18 1 11 19 1 12 16 1 12 17 1 13 16 1 13 20 1 14 15 1 14 17 1 15 19 1 17 20 1 18 19 1 18 20 1', 'C15H24O4', 268.166, 'P', 'np06_1267_1', 5086, '1', '', '1', 55, NULL, NULL),
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-8.58 O 22.27 -14.35 O 13.58 -14.41 C:10001 14.72 -7.38 C:3002 8.04 -8.43 C:8001 18.70 -11.12 C:8014 23.64 -14.65 C:4 11.50 -11.87 C:3001 9.37 -8.80 C:12 14.72 -15.22 C:5 13.09 -11.87 C:3 11.04 -10.51 C:8 16.39 -11.87 C:8016 21.33 -15.38 C:11 15.88 -14.41 C:1 13.43 -10.44 C:10 14.72 -9.79 C:6 14.02 -13.03 C:7 15.46 -13.03 51 1 -1 53 2 -2 3 19 1 4 39 1 5 40 1 6 43 1 7 49 1 8 49 1 9 49 1 50 10 -1 52 11 -2 12 39 2 13 41 2 14 42 2 15 44 2 16 45 2 50 17 -2 54 18 -1 19 40 2 20 21 1 20 22 1 21 23 1 22 24 1 23 25 1 24 26 1 25 27 1 26 28 1 27 29 1 28 30 1 29 33 1 30 41 1 31 47 1 31 51 1 32 48 1 32 52 1 33 42 1 34 41 1 48 34 -2 35 44 1 47 35 -2 36 39 1 52 36 -1 37 42 1 37 49 1 38 45 1 38 53 1 40 44 1 43 46 2 43 47 1 45 50 1 46 51 1 46 53 1 48 54 1 50 54 1 51 52 1 53 54 1', '54 56 H 13.64 -9.51 H 14.31 -12.17 C 8.67 -6.14 C 14.02 -6.19 C 7.05 -9.42 C 10.63 -13.07 C 20.39 -16.42 C 21.76 -16.72 C 19.96 -15.08 C 17.25 -14.16 C 15.41 -8.58 O 16.13 -7.38 O 18.27 -9.79 O 24.07 -15.99 O 10.34 -7.82 O 14.72 -16.67 O 16.79 -15.47 O 15.06 -11.69 C 7.69 -7.11 C 25.62 -8.88 C 26.98 -9.18 C 24.67 -9.91 C 27.41 -10.51 C 23.30 -9.61 C 26.47 -11.54 C 22.36 -10.66 C 26.89 -12.88 C 21.00 -10.37 C 25.95 -13.91 C 20.07 -11.41 C 12.19 -9.61 C 16.05 -10.44 N 24.58 -13.61 O 17.76 -12.17 O 9.71 -10.15 O 14.02 -8.58 O 22.27 -14.35 O 13.58 -14.41 C 14.72 -7.38 C 8.04 -8.43 C 18.70 -11.12 C 23.64 -14.65 C 11.50 -11.87 C 9.37 -8.80 C 14.72 -15.22 C 13.09 -11.87 C 11.04 -10.51 C 16.39 -11.87 C 21.33 -15.38 C 15.88 -14.41 C 13.43 -10.44 C 14.72 -9.79 C 14.02 -13.03 C 15.46 -13.03 51 1 -1 53 2 -2 3 19 1 4 39 1 5 40 1 6 43 1 7 49 1 8 49 1 9 49 1 50 10 -1 52 11 -2 12 39 2 13 41 2 14 42 2 15 44 2 16 45 2 50 17 -2 54 18 -1 19 40 2 20 21 1 20 22 1 21 23 1 22 24 1 23 25 1 24 26 1 25 27 1 26 28 1 27 29 1 28 30 1 29 33 1 30 41 1 31 47 1 31 51 1 32 48 1 32 52 1 33 42 1 34 41 1 48 34 -2 35 44 1 47 35 -2 36 39 1 52 36 -1 37 42 1 37 49 1 38 45 1 38 53 1 40 44 1 43 46 2 43 47 1 45 50 1 46 51 1 46 53 1 48 54 1 50 54 1 51 52 1 53 54 1', '54 56 H 13.64 -9.51 H 14.31 -12.17 C:16 8.67 -6.14 C:22 14.02 -6.19 C:21 7.05 -9.42 C:14 10.63 -13.07 C:30 20.39 -16.42 C:30 21.76 -16.72 C:30 19.96 -15.08 C:17 17.25 -14.16 C:23 15.41 -8.58 O 16.13 -7.38 O 18.27 -9.79 O 24.07 -15.99 O 10.34 -7.82 O 14.72 -16.67 O 16.79 -15.47 O 15.06 -11.69 C:139 7.69 -7.11 C:29 25.62 -8.88 C:27 26.98 -9.18 C:29 24.67 -9.91 C:26 27.41 -10.51 C:30 23.30 -9.61 C:34 26.47 -11.54 C:30 22.36 -10.66 C:25 26.89 -12.88 C:25 21.00 -10.37 C:41 25.95 -13.91 C:35 20.07 -11.41 C:33 12.19 -9.61 C:39 16.05 -10.44 N 24.58 -13.61 O 17.76 -12.17 O 9.71 -10.15 O 14.02 -8.58 O 22.27 -14.35 O 13.58 -14.41 C:171 14.72 -7.38 C:128 8.04 -8.43 C:173 18.70 -11.12 C:156 23.64 -14.65 C:143 11.50 -11.87 C:168 9.37 -8.80 C:176 14.72 -15.22 C:132 13.09 -11.87 C:80 11.04 -10.51 C:67 16.39 -11.87 C:80 21.33 -15.38 C:79 15.88 -14.41 C:51 13.43 -10.44 C:86 14.72 -9.79 C:78 14.02 -13.03 C:79 15.46 -13.03 51 1 -1 53 2 -2 3 19 1 4 39 1 5 40 1 6 43 1 7 49 1 8 49 1 9 49 1 50 10 -1 52 11 -2 12 39 2 13 41 2 14 42 2 15 44 2 16 45 2 50 17 -2 54 18 -1 19 40 2 20 21 1 20 22 1 21 23 1 22 24 1 23 25 1 24 26 1 25 27 1 26 28 1 27 29 1 28 30 1 29 33 1 30 41 1 31 47 1 31 51 1 32 48 1 32 52 1 33 42 1 34 41 1 48 34 -2 35 44 1 47 35 -2 36 39 1 52 36 -1 37 42 1 37 49 1 38 45 1 38 53 1 40 44 1 43 46 2 43 47 1 45 50 1 46 51 1 46 53 1 48 54 1 50 54 1 51 52 1 53 54 1', 'C39H61NO12', 735.433, 'C', 'bmc06_2810_9', 5088, '', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(20301, '2,12''-bis-hamazulenyl', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[CH3:112][CH2:111][c:107]4[cH:108][cH:109][c:110]([CH3:114])[c:101]3[c:102]([CH2:12][CH2:11][c:7]2[cH:8][cH:9][c:10]([CH3:14])[c:1]1[cH:2][cH:3][c:4]([CH3:15])[c:5]1[cH:6]2)[cH:103][c:104]([CH3:115])[c:105]3[cH:106]4', 'CCc4ccc(C)c3c(CCc2ccc(C)c1ccc(C)c1c2)cc(C)c3c4', '[CH3:17][CH2:33][c:135]4[cH:135][cH:126][c:145]([CH3:27])[c:133]3[c:139]([CH2:36][CH2:45][c:134]2[cH:137][cH:125][c:144]([CH3:24])[c:138]1[cH:114][cH:137][c:137]([CH3:13])[c:125]1[cH:135]2)[cH:141][c:137]([CH3:13])[c:124]3[cH:135]4', '28 31 C:112 21.97 -17.55 C:14 16.03 -5.29 C:15 12.16 -9.79 C:114 19.02 -11.32 C:115 17.24 -17.03 C:108 21.68 -13.90 C:8 17.61 -8.65 C:9 17.31 -7.29 C:109 20.90 -12.75 C:3 12.53 -7.35 C:2 13.63 -6.49 C:103 16.52 -14.64 C:106 19.96 -15.74 C:6 15.34 -9.74 C:111 22.29 -16.19 C:11 17.34 -11.00 C:12 16.56 -12.17 C:107 21.26 -15.23 C:7 16.73 -9.74 C:10 16.03 -6.67 C:4 12.98 -8.65 C:110 19.51 -12.63 C:104 17.49 -15.65 C:102 17.17 -13.42 C:1 14.80 -7.29 C:5 14.48 -8.65 C:105 18.75 -15.03 C:101 18.55 -13.65 1 15 1 2 20 1 3 21 1 4 22 1 5 23 1 6 9 1 6 18 2 7 8 1 7 19 2 8 20 2 9 22 2 10 11 1 10 21 2 11 25 2 12 23 2 12 24 1 13 18 1 13 27 2 14 19 1 14 26 2 15 18 1 16 17 1 16 19 1 17 24 1 20 25 1 21 26 1 22 28 1 23 27 1 24 28 2 25 26 1 27 28 1', '28 31 C 21.97 -17.55 C 16.03 -5.29 C 12.16 -9.79 C 19.02 -11.32 C 17.24 -17.03 C 21.68 -13.90 C 17.61 -8.65 C 17.31 -7.29 C 20.90 -12.75 C 12.53 -7.35 C 13.63 -6.49 C 16.52 -14.64 C 19.96 -15.74 C 15.34 -9.74 C 22.29 -16.19 C 17.34 -11.00 C 16.56 -12.17 C 21.26 -15.23 C 16.73 -9.74 C 16.03 -6.67 C 12.98 -8.65 C 19.51 -12.63 C 17.49 -15.65 C 17.17 -13.42 C 14.80 -7.29 C 14.48 -8.65 C 18.75 -15.03 C 18.55 -13.65 1 15 1 2 20 1 3 21 1 4 22 1 5 23 1 6 9 1 6 18 2 7 8 1 7 19 2 8 20 2 9 22 2 10 11 1 10 21 2 11 25 2 12 23 2 12 24 1 13 18 1 13 27 2 14 19 1 14 26 2 15 18 1 16 17 1 16 19 1 17 24 1 20 25 1 21 26 1 22 28 1 23 27 1 24 28 2 25 26 1 27 28 1', '28 31 C:17 21.97 -17.55 C:24 16.03 -5.29 C:13 12.16 -9.79 C:27 19.02 -11.32 C:13 17.24 -17.03 C:135 21.68 -13.90 C:137 17.61 -8.65 C:125 17.31 -7.29 C:126 20.90 -12.75 C:137 12.53 -7.35 C:114 13.63 -6.49 C:141 16.52 -14.64 C:135 19.96 -15.74 C:135 15.34 -9.74 C:33 22.29 -16.19 C:45 17.34 -11.00 C:36 16.56 -12.17 C:135 21.26 -15.23 C:134 16.73 -9.74 C:144 16.03 -6.67 C:137 12.98 -8.65 C:145 19.51 -12.63 C:137 17.49 -15.65 C:139 17.17 -13.42 C:138 14.80 -7.29 C:125 14.48 -8.65 C:124 18.75 -15.03 C:133 18.55 -13.65 1 15 1 2 20 1 3 21 1 4 22 1 5 23 1 6 9 1 6 18 2 7 8 1 7 19 2 8 20 2 9 22 2 10 11 1 10 21 2 11 25 2 12 23 2 12 24 1 13 18 1 13 27 2 14 19 1 14 26 2 15 18 1 16 17 1 16 19 1 17 24 1 20 25 1 21 26 1 22 28 1 23 27 1 24 28 2 25 26 1 27 28 1', 'C28H30', 366.3, 'C', 'cnc06_298_1', 5089, '', '', '1', 55, NULL, NULL),
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(20314, '(±)-(E/Z)-4-[(2'''',4''''-Dimethylcyclohex-3''''-enylidene)methyl]-morpholine', '', 'Aliphatics', 'Cycloalkanes', '', '[CH3:4001][C:4]2=[CH:3][CH:2]([CH3:2001])/[C:1](=[CH:101]N1[CH2:103][CH2:104]O[CH2:106][CH2:107]1)[CH2:6][CH2:5]2', 'CC2=CC(C)/C(=CN1CCOCC1)CC2', '[CH3:24][C:134]2=[CH:127][CH:36]([CH3:22])/[C:133](=[CH:133]N1[CH2:54][CH2:67]O[CH2:67][CH2:54]1)[CH2:26][CH2:33]2', '15 16 C:4001 13.02 -12.80 C:2001 17.85 -12.80 C:3 15.44 -12.80 C:101 17.85 -10.00 C:104 21.51 -10.70 C:106 20.29 -12.80 C:5 14.23 -10.70 C:6 15.44 -10.00 C:103 20.29 -10.00 C:107 19.07 -12.10 O 21.51 -12.10 C:4 14.23 -12.10 C:1 16.64 -10.70 C:2 16.64 -12.10 N 19.07 -10.70 1 12 1 2 14 1 3 12 2 3 14 1 4 13 2 4 15 1 5 9 1 5 11 1 6 10 1 6 11 1 7 8 1 7 12 1 8 13 1 9 15 1 10 15 1 13 14 1', '15 16 C 13.02 -12.80 C 17.85 -12.80 C 15.44 -12.80 C 17.85 -10.00 C 21.51 -10.70 C 20.29 -12.80 C 14.23 -10.70 C 15.44 -10.00 C 20.29 -10.00 C 19.07 -12.10 O 21.51 -12.10 C 14.23 -12.10 C 16.64 -10.70 C 16.64 -12.10 N 19.07 -10.70 1 12 1 2 14 1 3 12 2 3 14 1 4 13 2 4 15 1 5 9 1 5 11 1 6 10 1 6 11 1 7 8 1 7 12 1 8 13 1 9 15 1 10 15 1 13 14 1', '15 16 C:24 13.02 -12.80 C:22 17.85 -12.80 C:127 15.44 -12.80 C:133 17.85 -10.00 C:67 21.51 -10.70 C:67 20.29 -12.80 C:33 14.23 -10.70 C:26 15.44 -10.00 C:54 20.29 -10.00 C:54 19.07 -12.10 O 21.51 -12.10 C:134 14.23 -12.10 C:133 16.64 -10.70 C:36 16.64 -12.10 N 19.07 -10.70 1 12 1 2 14 1 3 12 2 3 14 1 4 13 2 4 15 1 5 9 1 5 11 1 6 10 1 6 11 1 7 8 1 7 12 1 8 13 1 9 15 1 10 15 1 13 14 1', 'C13H21NO', 207.145, 'C+C', 'ejoc06_1403_8', 5094, '', '', '1', 55, NULL, NULL),
(20315, '(±)-2,4-Dimethylcyclohex-3-enone', '', 'Aliphatics', 'Cycloalkanes', '', '[CH3:4001][C:4]1=[CH:3][CH:2]([CH3:2001])[C:1](=O)[CH2:6][CH2:5]1', 'CC1=CC(C)C(=O)CC1', '[CH3:23][C:134]1=[CH:125][CH:43]([CH3:17])[C:213](=O)[CH2:37][CH2:31]1', '9 9 C:4001 14.84 -12.84 C:2001 19.69 -12.84 O 19.69 -10.04 C:3 17.27 -12.84 C:5 16.05 -10.74 C:6 17.27 -10.04 C:4 16.05 -12.14 C:1 18.48 -10.74 C:2 18.48 -12.14 1 7 1 2 9 1 3 8 2 4 7 2 4 9 1 5 6 1 5 7 1 6 8 1 8 9 1', '9 9 C 14.84 -12.84 C 19.69 -12.84 O 19.69 -10.04 C 17.27 -12.84 C 16.05 -10.74 C 17.27 -10.04 C 16.05 -12.14 C 18.48 -10.74 C 18.48 -12.14 1 7 1 2 9 1 3 8 2 4 7 2 4 9 1 5 6 1 5 7 1 6 8 1 8 9 1', '9 9 C:23 14.84 -12.84 C:17 19.69 -12.84 O 19.69 -10.04 C:125 17.27 -12.84 C:31 16.05 -10.74 C:37 17.27 -10.04 C:134 16.05 -12.14 C:213 18.48 -10.74 C:43 18.48 -12.14 1 7 1 2 9 1 3 8 2 4 7 2 4 9 1 5 6 1 5 7 1 6 8 1 8 9 1', 'C8H12O', 124.085, 'C', 'ejoc06_1403_6', 5094, '', '', '1', 55, NULL, NULL),
(20316, '(±)-4,4a,7,8-Tetrahydro-1-methoxy-4a,6-dimethylnaphthalen-2(3H)-one', '', 'Aromatics', 'Naphthalenes', '', '[CH3:1001]O[C:1]2=[C:9]1[CH2:8][CH2:7][C:6]([CH3:6001])=[CH:5][C@:10]1([CH3:10001])[CH2:4][CH2:3][C:2]2=O', 'COC2=C1CCC(C)=C[C@]1(C)CCC2=O', '[CH3:60]O[C:153]2=[C:147]1[CH2:22][CH2:34][C:132]([CH3:23])=[CH:130][C@:37]1([CH3:25])[CH2:35][CH2:31][C:194]2=O', '15 16 C:1001 19.67 -8.64 C:6001 13.62 -13.55 C:10001 17.26 -14.25 O 20.88 -10.74 C:5 16.06 -13.55 C:7 14.83 -11.45 C:8 16.06 -10.74 C:3 19.67 -12.86 C:4 18.46 -13.55 O 18.46 -9.34 C:6 14.83 -12.86 C:2 19.67 -11.45 C:9 17.26 -11.45 C:1 18.46 -10.74 C:10 17.26 -12.86 1 10 1 2 11 1 15 3 -2 4 12 2 5 11 2 5 15 1 6 7 1 6 11 1 7 13 1 8 9 1 8 12 1 9 15 1 10 14 1 12 14 1 13 14 2 13 15 1', '15 16 C 19.67 -8.64 C 13.62 -13.55 C 17.26 -14.25 O 20.88 -10.74 C 16.06 -13.55 C 14.83 -11.45 C 16.06 -10.74 C 19.67 -12.86 C 18.46 -13.55 O 18.46 -9.34 C 14.83 -12.86 C 19.67 -11.45 C 17.26 -11.45 C 18.46 -10.74 C 17.26 -12.86 1 10 1 2 11 1 15 3 -2 4 12 2 5 11 2 5 15 1 6 7 1 6 11 1 7 13 1 8 9 1 8 12 1 9 15 1 10 14 1 12 14 1 13 14 2 13 15 1', '15 16 C:60 19.67 -8.64 C:23 13.62 -13.55 C:25 17.26 -14.25 O 20.88 -10.74 C:130 16.06 -13.55 C:34 14.83 -11.45 C:22 16.06 -10.74 C:31 19.67 -12.86 C:35 18.46 -13.55 O 18.46 -9.34 C:132 14.83 -12.86 C:194 19.67 -11.45 C:147 17.26 -11.45 C:153 18.46 -10.74 C:37 17.26 -12.86 1 10 1 2 11 1 15 3 -2 4 12 2 5 11 2 5 15 1 6 7 1 6 11 1 7 13 1 8 9 1 8 12 1 9 15 1 10 14 1 12 14 1 13 14 2 13 15 1', 'C13H18O2', 206.138, 'C', 'ejoc06_1403_10', 5094, '', '', '1', 55, NULL, NULL),
(20317, '(±)-(2R*,4aS*)-2,3,4,4a,7,8-Hexahydro-1-methoxy-4a,6-dimethylnaphthalen-2-ol', '', 'Aromatics', 'Naphthalenes', '', '[CH3:1001]O[C:1]2=[C:9]1[CH2:8][CH2:7][C:6]([CH3:6001])=[CH:5][C@:10]1([CH3:10001])[CH2:4][CH2:3][C@H:2]2O', 'COC2=C1CCC(C)=C[C@]1(C)CC[C@H]2O', '[CH3:65]O[C:148]2=[C:128]1[CH2:20][CH2:32][C:131]([CH3:23])=[CH:132][C@:36]1([CH3:27])[CH2:34][CH2:28][C@H:59]2O', '15 16 C:1001 19.67 -8.64 C:6001 13.62 -13.55 C:10001 17.26 -14.25 O 20.88 -10.74 C:5 16.06 -13.55 C:7 14.83 -11.45 C:8 16.06 -10.74 C:3 19.67 -12.86 C:4 18.46 -13.55 O 18.46 -9.34 C:6 14.83 -12.86 C:9 17.26 -11.45 C:1 18.46 -10.74 C:2 19.67 -11.45 C:10 17.26 -12.86 1 10 1 2 11 1 15 3 -2 14 4 -2 5 11 2 5 15 1 6 7 1 6 11 1 7 12 1 8 9 1 8 14 1 9 15 1 10 13 1 12 13 2 12 15 1 13 14 1', '15 16 C 19.67 -8.64 C 13.62 -13.55 C 17.26 -14.25 O 20.88 -10.74 C 16.06 -13.55 C 14.83 -11.45 C 16.06 -10.74 C 19.67 -12.86 C 18.46 -13.55 O 18.46 -9.34 C 14.83 -12.86 C 17.26 -11.45 C 18.46 -10.74 C 19.67 -11.45 C 17.26 -12.86 1 10 1 2 11 1 15 3 -2 14 4 -2 5 11 2 5 15 1 6 7 1 6 11 1 7 12 1 8 9 1 8 14 1 9 15 1 10 13 1 12 13 2 12 15 1 13 14 1', '15 16 C:65 19.67 -8.64 C:23 13.62 -13.55 C:27 17.26 -14.25 O 20.88 -10.74 C:132 16.06 -13.55 C:32 14.83 -11.45 C:20 16.06 -10.74 C:28 19.67 -12.86 C:34 18.46 -13.55 O 18.46 -9.34 C:131 14.83 -12.86 C:128 17.26 -11.45 C:148 18.46 -10.74 C:59 19.67 -11.45 C:36 17.26 -12.86 1 10 1 2 11 1 15 3 -2 14 4 -2 5 11 2 5 15 1 6 7 1 6 11 1 7 12 1 8 9 1 8 14 1 9 15 1 10 13 1 12 13 2 12 15 1 13 14 1', 'C13H20O2', 208.138, 'C', 'ejoc06_1403_11', 5094, '', '', '1', 55, NULL, NULL),
(20318, '', '(±)-cis/trans –1,2,4a,5,6,8a-Hexahydro-8-methoxy-3,4a-dimethylnaphthalene', 'Aromatics', 'Naphthalenes', '', '[H][C@:9]12[CH2:8][CH2:7][C:6]([CH3:6001])=[CH:5][C@:10]1([CH3:10001])[CH2:4][CH2:3][CH:2]=[C:1]2O[CH3:1001]', '[H][C@]12CCC(C)=C[C@]1(C)CCC=C2OC', '[H][C@:43]12[CH2:21][CH2:32][C:131]([CH3:24])=[CH:133][C@:34]1([CH3:26])[CH2:25][CH2:29][CH:92]=[C:157]2O[CH3:54]', '15 16 H 17.85 -10.43 C:1001 20.34 -8.59 C:6001 14.17 -13.58 C:10001 17.88 -14.29 C:2 20.34 -11.44 C:5 16.65 -13.58 C:3 20.34 -12.87 C:7 15.40 -11.44 C:4 19.11 -13.58 C:8 16.65 -10.72 O 19.11 -9.30 C:6 15.40 -12.87 C:1 19.11 -10.72 C:10 17.88 -12.87 C:9 17.88 -11.44 15 1 -1 2 11 1 3 12 1 14 4 -2 5 7 1 5 13 2 6 12 2 6 14 1 7 9 1 8 10 1 8 12 1 9 14 1 10 15 1 11 13 1 13 15 1 14 15 1', '15 16 H 17.85 -10.43 C 20.34 -8.59 C 14.17 -13.58 C 17.88 -14.29 C 20.34 -11.44 C 16.65 -13.58 C 20.34 -12.87 C 15.40 -11.44 C 19.11 -13.58 C 16.65 -10.72 O 19.11 -9.30 C 15.40 -12.87 C 19.11 -10.72 C 17.88 -12.87 C 17.88 -11.44 15 1 -1 2 11 1 3 12 1 14 4 -2 5 7 1 5 13 2 6 12 2 6 14 1 7 9 1 8 10 1 8 12 1 9 14 1 10 15 1 11 13 1 13 15 1 14 15 1', '15 16 H 17.85 -10.43 C:54 20.34 -8.59 C:24 14.17 -13.58 C:26 17.88 -14.29 C:92 20.34 -11.44 C:133 16.65 -13.58 C:29 20.34 -12.87 C:32 15.40 -11.44 C:25 19.11 -13.58 C:21 16.65 -10.72 O 19.11 -9.30 C:131 15.40 -12.87 C:157 19.11 -10.72 C:34 17.88 -12.87 C:43 17.88 -11.44 15 1 -1 2 11 1 3 12 1 14 4 -2 5 7 1 5 13 2 6 12 2 6 14 1 7 9 1 8 10 1 8 12 1 9 14 1 10 15 1 11 13 1 13 15 1 14 15 1', 'C13H20O', 192.146, 'C', 'ejoc06_1403_12', 5094, '', '', '1', 55, NULL, NULL),
(20319, '', '(±)-cis/trans-3,4,4a,7,8,8a-Hexahydro-4a,6-dimethylnaphthalen-1(2H)-one', 'Aromatics', 'Naphthalenes', '', '[H][C@:9]12[CH2:8][CH2:7][C:6]([CH3:6001])=[CH:5][C@:10]1([CH3:10001])[CH2:4][CH2:3][CH2:2][C:1]2=O', '[H][C@]12CCC(C)=C[C@]1(C)CCCC2=O', '[H][C@:54]12[CH2:21][CH2:28][C:134]([CH3:24])=[CH:130][C@:39]1([CH3:29])[CH2:37][CH2:22][CH2:40][C:213]2=O', '14 15 H 17.83 -10.06 C:6001 14.15 -13.21 C:10001 17.86 -13.93 O 19.09 -8.93 C:5 16.63 -13.21 C:3 20.33 -12.50 C:2 20.33 -11.07 C:7 15.38 -11.07 C:4 19.09 -13.21 C:8 16.63 -10.35 C:6 15.38 -12.50 C:1 19.09 -10.35 C:10 17.86 -12.50 C:9 17.86 -11.07 14 1 -1 2 11 1 13 3 -2 4 12 2 5 11 2 5 13 1 6 7 1 6 9 1 7 12 1 8 10 1 8 11 1 9 13 1 10 14 1 12 14 1 13 14 1', '14 15 H 17.83 -10.06 C 14.15 -13.21 C 17.86 -13.93 O 19.09 -8.93 C 16.63 -13.21 C 20.33 -12.50 C 20.33 -11.07 C 15.38 -11.07 C 19.09 -13.21 C 16.63 -10.35 C 15.38 -12.50 C 19.09 -10.35 C 17.86 -12.50 C 17.86 -11.07 14 1 -1 2 11 1 13 3 -2 4 12 2 5 11 2 5 13 1 6 7 1 6 9 1 7 12 1 8 10 1 8 11 1 9 13 1 10 14 1 12 14 1 13 14 1', '14 15 H 17.83 -10.06 C:24 14.15 -13.21 C:29 17.86 -13.93 O 19.09 -8.93 C:130 16.63 -13.21 C:22 20.33 -12.50 C:40 20.33 -11.07 C:28 15.38 -11.07 C:37 19.09 -13.21 C:21 16.63 -10.35 C:134 15.38 -12.50 C:213 19.09 -10.35 C:39 17.86 -12.50 C:54 17.86 -11.07 14 1 -1 2 11 1 13 3 -2 4 12 2 5 11 2 5 13 1 6 7 1 6 9 1 7 12 1 8 10 1 8 11 1 9 13 1 10 14 1 12 14 1 13 14 1', 'C12H18O', 178.136, 'C', 'ejoc06_1403_5', 5094, '', '', '1', 55, NULL, NULL),
(20320, '', '(±)-cis-(2Z)-2,3,4,4a,8,8a-Hexahydro-2-(hydroxymethylene)-4a,6-dimethylnaphthalen-1(7H)-one', 'Aromatics', 'Naphthalenes', '', '[H][C@@:9]12[CH2:8][CH2:7][C:6]([CH3:6001])=[CH:5][C@:10]1([CH3:10001])[CH2:4][CH2:3]/[C:2](=[CH:2001]/O)[C:1]2=O', '[H][C@@]12CCC(C)=C[C@]1(C)CC/C(=C/O)C2=O', '[H][C@@:46]12[CH2:23][CH2:28][C:134]([CH3:24])=[CH:129][C@:34]1([CH3:28])[CH2:34][CH2:20]/[C:108](=[CH:190]/O)[C:185]2=O', '16 17 H 17.25 -10.04 C:6001 13.57 -13.19 C:10001 17.28 -13.91 O 18.49 -8.91 O 20.94 -8.91 C:2001 20.94 -10.33 C:5 16.05 -13.19 C:7 14.80 -11.05 C:3 19.73 -12.48 C:4 18.49 -13.19 C:8 16.05 -10.33 C:6 14.80 -12.48 C:1 18.49 -10.33 C:2 19.73 -11.05 C:10 17.28 -12.48 C:9 17.28 -11.05 16 1 -2 2 12 1 15 3 -2 4 13 2 5 6 1 6 14 2 7 12 2 7 15 1 8 11 1 8 12 1 9 10 1 9 14 1 10 15 1 11 16 1 13 14 1 13 16 1 15 16 1', '16 17 H 17.25 -10.04 C 13.57 -13.19 C 17.28 -13.91 O 18.49 -8.91 O 20.94 -8.91 C 20.94 -10.33 C 16.05 -13.19 C 14.80 -11.05 C 19.73 -12.48 C 18.49 -13.19 C 16.05 -10.33 C 14.80 -12.48 C 18.49 -10.33 C 19.73 -11.05 C 17.28 -12.48 C 17.28 -11.05 16 1 -2 2 12 1 15 3 -2 4 13 2 5 6 1 6 14 2 7 12 2 7 15 1 8 11 1 8 12 1 9 10 1 9 14 1 10 15 1 11 16 1 13 14 1 13 16 1 15 16 1', '16 17 H 17.25 -10.04 C:24 13.57 -13.19 C:28 17.28 -13.91 O 18.49 -8.91 O 20.94 -8.91 C:190 20.94 -10.33 C:129 16.05 -13.19 C:28 14.80 -11.05 C:20 19.73 -12.48 C:34 18.49 -13.19 C:23 16.05 -10.33 C:134 14.80 -12.48 C:185 18.49 -10.33 C:108 19.73 -11.05 C:34 17.28 -12.48 C:46 17.28 -11.05 16 1 -2 2 12 1 15 3 -2 4 13 2 5 6 1 6 14 2 7 12 2 7 15 1 8 11 1 8 12 1 9 10 1 9 14 1 10 15 1 11 16 1 13 14 1 13 16 1 15 16 1', 'C13H18O2', 206.146, 'C', 'ejoc06_1403_4', 5094, '', '', '1', 55, NULL, NULL),
(20321, '', '(±)-(1R,2R,3S,7R,8S)-2-Hydroxy-4,8-dimethyltricyclo-[5.3.1]undec-4-en-11-one', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH3:12][C:6]2=[CH:5][CH2:4][CH:3]1[C:2](=O)[C@H:1]3[CH2:10][CH2:9][C@@:8]1([CH3:13])[C@H:7]2[C@@H:11]3O', 'CC2=CCC1C(=O)[C@H]3CC[C@@]1(C)[C@H]2[C@@H]3O', '[CH3:22][C:135]2=[CH:120][CH2:27][CH:48]1[C:219](=O)[C@H:49]3[CH2:17][CH2:31][C@@:34]1([CH3:23])[C@H:53]2[C@@H:72]3O', '15 17 C:12 14.36 -8.89 C:13 16.73 -10.24 O 20.17 -11.55 O 14.88 -13.43 C:5 16.73 -8.89 C:4 17.91 -9.56 C:10 17.43 -13.92 C:9 16.73 -13.37 C:6 15.54 -9.56 C:2 18.81 -11.93 C:11 15.88 -12.45 C:1 17.43 -12.45 C:3 17.91 -10.93 C:7 15.54 -10.93 C:8 16.73 -11.62 1 9 1 15 2 -2 3 10 2 11 4 -1 5 6 1 5 9 2 6 13 1 7 8 1 12 7 -1 8 15 1 9 14 1 10 12 1 10 13 1 11 12 1 14 11 -1 13 15 1 14 15 1', '15 17 C 14.36 -8.89 C 16.73 -10.24 O 20.17 -11.55 O 14.88 -13.43 C 16.73 -8.89 C 17.91 -9.56 C 17.43 -13.92 C 16.73 -13.37 C 15.54 -9.56 C 18.81 -11.93 C 15.88 -12.45 C 17.43 -12.45 C 17.91 -10.93 C 15.54 -10.93 C 16.73 -11.62 1 9 1 15 2 -2 3 10 2 11 4 -1 5 6 1 5 9 2 6 13 1 7 8 1 12 7 -1 8 15 1 9 14 1 10 12 1 10 13 1 11 12 1 14 11 -1 13 15 1 14 15 1', '15 17 C:22 14.36 -8.89 C:23 16.73 -10.24 O 20.17 -11.55 O 14.88 -13.43 C:120 16.73 -8.89 C:27 17.91 -9.56 C:17 17.43 -13.92 C:31 16.73 -13.37 C:135 15.54 -9.56 C:219 18.81 -11.93 C:72 15.88 -12.45 C:49 17.43 -12.45 C:48 17.91 -10.93 C:53 15.54 -10.93 C:34 16.73 -11.62 1 9 1 15 2 -2 3 10 2 11 4 -1 5 6 1 5 9 2 6 13 1 7 8 1 12 7 -1 8 15 1 9 14 1 10 12 1 10 13 1 11 12 1 14 11 -1 13 15 1 14 15 1', 'C13H18O2', 206.138, 'C', 'ejoc06_1403_13', 5094, '', '', '1', 55, NULL, NULL),
(20322, '', '(±)-(1R,3S,7S,8S)-3-Hydroxy-6,8-dimethyltricyclo[5.3.1]-undec-5-en-2-one', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH3:12][C:6]2=[CH:5][CH2:4][C@@:3]1(O)[C:2](=O)[C@H:1]3[CH2:10][CH2:9][C@@:8]1([CH3:13])[C@H:7]2[CH2:11]3', 'CC2=CC[C@@]1(O)C(=O)[C@H]3CC[C@@]1(C)[C@H]2C3', '[CH3:19][C:138]2=[CH:117][CH2:33][C@@:75]1(O)[C:221](=O)[C@H:41]3[CH2:27][CH2:31][C@@:37]1([CH3:22])[C@H:45]2[CH2:25]3', '15 17 C:12 14.37 -8.91 C:13 16.73 -10.26 O 20.16 -11.57 O 19.13 -10.12 C:5 16.73 -8.91 C:4 17.91 -9.58 C:10 17.43 -13.93 C:9 16.73 -13.38 C:11 15.89 -12.46 C:6 15.55 -9.58 C:2 18.81 -11.94 C:1 17.43 -12.46 C:7 15.55 -10.95 C:8 16.73 -11.64 C:3 17.91 -10.95 1 10 1 14 2 -2 3 11 2 15 4 -2 5 6 1 5 10 2 6 15 1 7 8 1 12 7 -1 8 14 1 9 12 1 13 9 -1 10 13 1 11 12 1 11 15 1 13 14 1 14 15 1', '15 17 C 14.37 -8.91 C 16.73 -10.26 O 20.16 -11.57 O 19.13 -10.12 C 16.73 -8.91 C 17.91 -9.58 C 17.43 -13.93 C 16.73 -13.38 C 15.89 -12.46 C 15.55 -9.58 C 18.81 -11.94 C 17.43 -12.46 C 15.55 -10.95 C 16.73 -11.64 C 17.91 -10.95 1 10 1 14 2 -2 3 11 2 15 4 -2 5 6 1 5 10 2 6 15 1 7 8 1 12 7 -1 8 14 1 9 12 1 13 9 -1 10 13 1 11 12 1 11 15 1 13 14 1 14 15 1', '15 17 C:19 14.37 -8.91 C:22 16.73 -10.26 O 20.16 -11.57 O 19.13 -10.12 C:117 16.73 -8.91 C:33 17.91 -9.58 C:27 17.43 -13.93 C:31 16.73 -13.38 C:25 15.89 -12.46 C:138 15.55 -9.58 C:221 18.81 -11.94 C:41 17.43 -12.46 C:45 15.55 -10.95 C:37 16.73 -11.64 C:75 17.91 -10.95 1 10 1 14 2 -2 3 11 2 15 4 -2 5 6 1 5 10 2 6 15 1 7 8 1 12 7 -1 8 14 1 9 12 1 13 9 -1 10 13 1 11 12 1 11 15 1 13 14 1 14 15 1', 'C13H18O2', 206.138, 'C', 'ejoc06_1403_15', 5094, '', '', '1', 55, NULL, NULL),
(20323, '', '(±)-(1R,3S,6S,7S,8S)-3-Hydroxy-6,8-dimethyltricyclo-[5.3.1]undecan-2-one', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH3:12][C@H:6]2[CH2:5][CH2:4][C@@:3]1(O)[C:2](=O)[C@H:1]3[CH2:10][CH2:9][C@@:8]1([CH3:13])[C@H:7]2[CH2:11]3', 'C[C@H]2CC[C@@]1(O)C(=O)[C@H]3CC[C@@]1(C)[C@H]2C3', '[CH3:18][C@H:30]2[CH2:27][CH2:33][C@@:77]1(O)[C:222](=O)[C@H:43]3[CH2:26][CH2:29][C@@:39]1([CH3:19])[C@H:44]2[CH2:23]3', '15 17 C:12 14.37 -8.91 C:13 16.73 -10.26 O 20.16 -11.57 O 19.13 -10.12 C:5 16.73 -8.91 C:10 17.43 -13.93 C:9 16.73 -13.38 C:4 17.91 -9.58 C:11 15.89 -12.46 C:2 18.81 -11.94 C:6 15.55 -9.58 C:1 17.43 -12.46 C:7 15.55 -10.95 C:8 16.73 -11.64 C:3 17.91 -10.95 11 1 -1 14 2 -2 3 10 2 15 4 -2 5 8 1 5 11 1 6 7 1 12 6 -1 7 14 1 8 15 1 9 12 1 13 9 -1 10 12 1 10 15 1 11 13 1 13 14 1 14 15 1', '15 17 C 14.37 -8.91 C 16.73 -10.26 O 20.16 -11.57 O 19.13 -10.12 C 16.73 -8.91 C 17.43 -13.93 C 16.73 -13.38 C 17.91 -9.58 C 15.89 -12.46 C 18.81 -11.94 C 15.55 -9.58 C 17.43 -12.46 C 15.55 -10.95 C 16.73 -11.64 C 17.91 -10.95 11 1 -1 14 2 -2 3 10 2 15 4 -2 5 8 1 5 11 1 6 7 1 12 6 -1 7 14 1 8 15 1 9 12 1 13 9 -1 10 12 1 10 15 1 11 13 1 13 14 1 14 15 1', '15 17 C:18 14.37 -8.91 C:19 16.73 -10.26 O 20.16 -11.57 O 19.13 -10.12 C:27 16.73 -8.91 C:26 17.43 -13.93 C:29 16.73 -13.38 C:33 17.91 -9.58 C:23 15.89 -12.46 C:222 18.81 -11.94 C:30 15.55 -9.58 C:43 17.43 -12.46 C:44 15.55 -10.95 C:39 16.73 -11.64 C:77 17.91 -10.95 11 1 -1 14 2 -2 3 10 2 15 4 -2 5 8 1 5 11 1 6 7 1 12 6 -1 7 14 1 8 15 1 9 12 1 13 9 -1 10 12 1 10 15 1 11 13 1 13 14 1 14 15 1', 'C13H20O2', 208.138, 'B', 'ejoc06_1403_3', 5094, '', '', '1', 55, NULL, NULL),
(20324, '(±)-(1R*,3R*,7S*,8S*)-6,8-Dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one', '', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH3:12][C:6]2=[CH:5][CH2:4][CH:3]1[C:2](=O)[C@H:1]3[CH2:10][CH2:9][C@@:8]1([CH3:13])[C@H:7]2[CH2:11]3', 'CC2=CCC1C(=O)[C@H]3CC[C@@]1(C)[C@H]2C3', '[CH3:22][C:138]2=[CH:118][CH2:31][CH:41]1[C:221](=O)[C@H:41]3[CH2:26][CH2:33][C@@:33]1([CH3:23])[C@H:49]2[CH2:24]3', '14 16 C:12 14.36 -8.88 C:13 16.73 -10.24 O 20.17 -11.55 C:5 16.73 -8.88 C:4 17.91 -9.56 C:10 17.43 -13.92 C:9 16.73 -13.37 C:11 15.89 -12.45 C:6 15.55 -9.56 C:2 18.82 -11.92 C:1 17.43 -12.45 C:3 17.91 -10.93 C:7 15.55 -10.93 C:8 16.73 -11.62 1 9 1 14 2 -2 3 10 2 4 5 1 4 9 2 5 12 1 6 7 1 11 6 -1 7 14 1 8 11 1 13 8 -1 9 13 1 10 11 1 10 12 1 12 14 1 13 14 1', '14 16 C 14.36 -8.88 C 16.73 -10.24 O 20.17 -11.55 C 16.73 -8.88 C 17.91 -9.56 C 17.43 -13.92 C 16.73 -13.37 C 15.89 -12.45 C 15.55 -9.56 C 18.82 -11.92 C 17.43 -12.45 C 17.91 -10.93 C 15.55 -10.93 C 16.73 -11.62 1 9 1 14 2 -2 3 10 2 4 5 1 4 9 2 5 12 1 6 7 1 11 6 -1 7 14 1 8 11 1 13 8 -1 9 13 1 10 11 1 10 12 1 12 14 1 13 14 1', '14 16 C:22 14.36 -8.88 C:23 16.73 -10.24 O 20.17 -11.55 C:118 16.73 -8.88 C:31 17.91 -9.56 C:26 17.43 -13.92 C:33 16.73 -13.37 C:24 15.89 -12.45 C:138 15.55 -9.56 C:221 18.82 -11.92 C:41 17.43 -12.45 C:41 17.91 -10.93 C:49 15.55 -10.93 C:33 16.73 -11.62 1 9 1 14 2 -2 3 10 2 4 5 1 4 9 2 5 12 1 6 7 1 11 6 -1 7 14 1 8 11 1 13 8 -1 9 13 1 10 11 1 10 12 1 12 14 1 13 14 1', 'C13H18O', 190.139, 'C', 'ejoc06_1403_14', 5094, '', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(20325, '(3aα,4ß,6α,7α)-7-Isopropyl-1,4-dimethyl-7-(2,2,2-trifluoroethoxy)- 2,3,4,5,6,7-hexahydro-8H-3a,6-epoxyazulen-8-one', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[CH3:15][C:4]2=[C:5]1[C:6](=O)[C@:7](O[CH2:7001][C:7002](F)(F)F)([CH:11]([CH3:12])[CH3:13])[C@H:8]3[CH2:9][C@H:10]([CH3:14])[C@@:1]1([CH2:2][CH2:3]2)O3', 'CC2=C1C(=O)[C@](OCC(F)(F)F)(C(C)C)[C@H]3C[C@H](C)[C@@]1(CC2)O3', '[CH3:16][C:158]2=[C:134]1[C:195](=O)[C@:85](O[CH2:63][C:124](F)(F)F)([CH:29]([CH3:19])[CH3:17])[C@H:79]3[CH2:37][C@H:42]([CH3:14])[C@@:95]1([CH2:34][CH2:32]2)O3', '23 25 C:15 12.50 -12.45 C:12 16.80 -14.77 C:13 18.93 -13.60 C:14 16.29 -8.07 O 15.00 -13.67 F 21.39 -10.25 F 21.17 -12.66 F 21.98 -11.52 C:3 12.87 -10.08 C:2 13.94 -9.25 C:7001 19.18 -11.26 C:9 17.51 -10.02 O 18.37 -12.41 O 16.34 -11.35 C:4 13.31 -11.35 C:6 15.62 -12.41 C:5 14.77 -11.35 C:11 17.56 -13.64 C:10 16.29 -9.43 C:8 17.82 -11.35 C:7002 20.58 -11.39 C:1 15.07 -10.02 C:7 16.97 -12.41 1 15 1 2 18 1 3 18 1 19 4 -1 5 16 2 6 21 1 7 21 1 8 21 1 9 10 1 9 15 1 10 22 1 11 13 1 11 21 1 12 19 1 12 20 1 23 13 -2 20 14 -2 22 14 -2 15 17 2 16 17 1 16 23 1 17 22 1 18 23 1 19 22 1 20 23 1', '23 25 C 12.50 -12.45 C 16.80 -14.77 C 18.93 -13.60 C 16.29 -8.07 O 15.00 -13.67 F 21.39 -10.25 F 21.17 -12.66 F 21.98 -11.52 C 12.87 -10.08 C 13.94 -9.25 C 19.18 -11.26 C 17.51 -10.02 O 18.37 -12.41 O 16.34 -11.35 C 13.31 -11.35 C 15.62 -12.41 C 14.77 -11.35 C 17.56 -13.64 C 16.29 -9.43 C 17.82 -11.35 C 20.58 -11.39 C 15.07 -10.02 C 16.97 -12.41 1 15 1 2 18 1 3 18 1 19 4 -1 5 16 2 6 21 1 7 21 1 8 21 1 9 10 1 9 15 1 10 22 1 11 13 1 11 21 1 12 19 1 12 20 1 23 13 -2 20 14 -2 22 14 -2 15 17 2 16 17 1 16 23 1 17 22 1 18 23 1 19 22 1 20 23 1', '23 25 C:16 12.50 -12.45 C:19 16.80 -14.77 C:17 18.93 -13.60 C:14 16.29 -8.07 O 15.00 -13.67 F 21.39 -10.25 F 21.17 -12.66 F 21.98 -11.52 C:32 12.87 -10.08 C:34 13.94 -9.25 C:63 19.18 -11.26 C:37 17.51 -10.02 O 18.37 -12.41 O 16.34 -11.35 C:158 13.31 -11.35 C:195 15.62 -12.41 C:134 14.77 -11.35 C:29 17.56 -13.64 C:42 16.29 -9.43 C:79 17.82 -11.35 C:124 20.58 -11.39 C:95 15.07 -10.02 C:85 16.97 -12.41 1 15 1 2 18 1 3 18 1 19 4 -1 5 16 2 6 21 1 7 21 1 8 21 1 9 10 1 9 15 1 10 22 1 11 13 1 11 21 1 12 19 1 12 20 1 23 13 -2 20 14 -2 22 14 -2 15 17 2 16 17 1 16 23 1 17 22 1 18 23 1 19 22 1 20 23 1', 'C17H23F3O3', 332.175, 'C', 'ejoc06_2160_27', 5095, '', '', '1', 55, NULL, NULL),
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(20343, '1S,2R-phenylpropanoid', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:3001]O[c:3]1[cH:2][c:1]([C@@H:7](O)[C@H:8]([CH3:9])O)[cH:6][c:5]2O[CH2:4001]O[c:4]12', 'COc1cc([C@@H](O)[C@H](C)O)cc2OCOc12', '[CH3:59]O[c:143]1[cH:101][c:135]([C@@H:78](O)[C@H:73]([CH3:18])O)[cH:106][c:149]2O[CH2:102]O[c:135]12', '16 17 C:3001 12.98 -10.66 C:9 21.47 -9.96 O 20.26 -12.06 O 19.06 -8.56 C:2 16.62 -9.96 C:6 17.83 -12.06 C:4001 14.93 -14.27 O 14.20 -9.96 O 16.33 -14.13 O 14.36 -12.99 C:1 17.83 -10.66 C:3 15.41 -10.66 C:5 16.62 -12.76 C:4 15.41 -12.06 C:8 20.26 -10.66 C:7 19.06 -9.96 1 8 1 2 15 1 15 3 -2 16 4 -1 5 11 2 5 12 1 6 11 1 6 13 2 7 9 1 7 10 1 8 12 1 9 13 1 10 14 1 11 16 1 12 14 2 13 14 1 15 16 1', '16 17 C 12.98 -10.66 C 21.47 -9.96 O 20.26 -12.06 O 19.06 -8.56 C 16.62 -9.96 C 17.83 -12.06 C 14.93 -14.27 O 14.20 -9.96 O 16.33 -14.13 O 14.36 -12.99 C 17.83 -10.66 C 15.41 -10.66 C 16.62 -12.76 C 15.41 -12.06 C 20.26 -10.66 C 19.06 -9.96 1 8 1 2 15 1 15 3 -2 16 4 -1 5 11 2 5 12 1 6 11 1 6 13 2 7 9 1 7 10 1 8 12 1 9 13 1 10 14 1 11 16 1 12 14 2 13 14 1 15 16 1', '16 17 C:59 12.98 -10.66 C:18 21.47 -9.96 O 20.26 -12.06 O 19.06 -8.56 C:101 16.62 -9.96 C:106 17.83 -12.06 C:102 14.93 -14.27 O 14.20 -9.96 O 16.33 -14.13 O 14.36 -12.99 C:135 17.83 -10.66 C:143 15.41 -10.66 C:149 16.62 -12.76 C:135 15.41 -12.06 C:73 20.26 -10.66 C:78 19.06 -9.96 1 8 1 2 15 1 15 3 -2 16 4 -1 5 11 2 5 12 1 6 11 1 6 13 2 7 9 1 7 10 1 8 12 1 9 13 1 10 14 1 11 16 1 12 14 2 13 14 1 15 16 1', 'C11H14O5', 226.115, 'C', 'ph67_2651_2A', 5102, '', '3', '1', 55, NULL, NULL),
(20344, '1-methyl-2-(3,4-methylendioxy-5-methoxyphenyl)-2-hydroxyethyl 2,3-dihydroxy-2-methylbutanoate (angeloyl)', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:104]/[CH:103]=[C:102]([CH3:105])[C:101](=O)O[C@@H:8003]([CH3:8004])[C@@:8002]([CH3:8005])(O)[C:8001](=O)O[C@@H:8]([CH3:9])[C@H:7](O[C:7001](=O)/[C:7002]([CH3:7005])=[CH:7003][CH3:7004])[c:1]2[cH:2][c:3](O[CH3:3001])[c:4]1O[CH2:4001]O[c:5]1[cH:6]2', 'C/C=C(C)C(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@@H](C)[C@H](OC(=O)/C(C)=CC)c2cc(OC)c1OCOc1c2', '[CH3:16]/[CH:139]=[C:127]([CH3:21])[C:166](=O)O[C@@H:74]([CH3:14])[C@@:76]([CH3:22])(O)[C:174](=O)O[C@@H:74]([CH3:15])[C@H:75](O[C:166](=O)/[C:127]([CH3:21])=[CH:139][CH3:16])[c:130]2[cH:101][c:143](O[CH3:57])[c:135]1O[CH2:101]O[c:149]1[cH:107]2', '36 37 C:104 20.29 -16.32 C:7004 15.46 -6.51 C:3001 10.61 -10.71 C:105 23.93 -17.02 C:7005 19.11 -5.81 C:9 19.07 -10.01 C:8004 22.72 -12.10 C:8005 21.07 -10.91 O 23.93 -14.18 O 19.11 -8.61 O 19.07 -14.18 O 19.66 -10.86 C:103 21.51 -17.02 C:7003 16.69 -5.81 C:2 14.26 -10.01 C:6 15.46 -12.10 C:4001 12.58 -14.32 O 11.83 -10.01 O 13.97 -14.18 O 11.99 -13.04 O 21.51 -14.23 O 16.69 -8.61 O 17.89 -12.10 C:102 22.72 -16.32 C:7002 17.89 -6.51 C:101 22.72 -14.91 C:7001 17.89 -7.91 C:8001 19.07 -12.80 C:1 15.46 -10.71 C:3 13.07 -10.71 C:5 14.26 -12.80 C:4 13.07 -12.10 C:8 17.89 -10.71 C:8003 21.51 -12.83 C:7 16.69 -10.01 C:8002 20.32 -12.10 1 13 1 2 14 1 3 18 1 4 24 1 5 25 1 6 33 1 7 34 1 36 8 -1 9 26 2 10 27 2 11 28 2 36 12 -2 13 24 2 14 25 2 15 29 2 15 30 1 16 29 1 16 31 2 17 19 1 17 20 1 18 30 1 19 31 1 20 32 1 21 26 1 34 21 -2 22 27 1 35 22 -1 23 28 1 33 23 -2 24 26 1 25 27 1 28 36 1 29 35 1 30 32 2 31 32 1 33 35 1 34 36 1', '36 37 C 20.29 -16.32 C 15.46 -6.51 C 10.61 -10.71 C 23.93 -17.02 C 19.11 -5.81 C 19.07 -10.01 C 22.72 -12.10 C 21.07 -10.91 O 23.93 -14.18 O 19.11 -8.61 O 19.07 -14.18 O 19.66 -10.86 C 21.51 -17.02 C 16.69 -5.81 C 14.26 -10.01 C 15.46 -12.10 C 12.58 -14.32 O 11.83 -10.01 O 13.97 -14.18 O 11.99 -13.04 O 21.51 -14.23 O 16.69 -8.61 O 17.89 -12.10 C 22.72 -16.32 C 17.89 -6.51 C 22.72 -14.91 C 17.89 -7.91 C 19.07 -12.80 C 15.46 -10.71 C 13.07 -10.71 C 14.26 -12.80 C 13.07 -12.10 C 17.89 -10.71 C 21.51 -12.83 C 16.69 -10.01 C 20.32 -12.10 1 13 1 2 14 1 3 18 1 4 24 1 5 25 1 6 33 1 7 34 1 36 8 -1 9 26 2 10 27 2 11 28 2 36 12 -2 13 24 2 14 25 2 15 29 2 15 30 1 16 29 1 16 31 2 17 19 1 17 20 1 18 30 1 19 31 1 20 32 1 21 26 1 34 21 -2 22 27 1 35 22 -1 23 28 1 33 23 -2 24 26 1 25 27 1 28 36 1 29 35 1 30 32 2 31 32 1 33 35 1 34 36 1', '36 37 C:16 20.29 -16.32 C:16 15.46 -6.51 C:57 10.61 -10.71 C:21 23.93 -17.02 C:21 19.11 -5.81 C:15 19.07 -10.01 C:14 22.72 -12.10 C:22 21.07 -10.91 O 23.93 -14.18 O 19.11 -8.61 O 19.07 -14.18 O 19.66 -10.86 C:139 21.51 -17.02 C:139 16.69 -5.81 C:101 14.26 -10.01 C:107 15.46 -12.10 C:101 12.58 -14.32 O 11.83 -10.01 O 13.97 -14.18 O 11.99 -13.04 O 21.51 -14.23 O 16.69 -8.61 O 17.89 -12.10 C:127 22.72 -16.32 C:127 17.89 -6.51 C:166 22.72 -14.91 C:166 17.89 -7.91 C:174 19.07 -12.80 C:130 15.46 -10.71 C:143 13.07 -10.71 C:149 14.26 -12.80 C:135 13.07 -12.10 C:74 17.89 -10.71 C:74 21.51 -12.83 C:75 16.69 -10.01 C:76 20.32 -12.10 1 13 1 2 14 1 3 18 1 4 24 1 5 25 1 6 33 1 7 34 1 36 8 -1 9 26 2 10 27 2 11 28 2 36 12 -2 13 24 2 14 25 2 15 29 2 15 30 1 16 29 1 16 31 2 17 19 1 17 20 1 18 30 1 19 31 1 20 32 1 21 26 1 34 21 -2 22 27 1 35 22 -1 23 28 1 33 23 -2 24 26 1 25 27 1 28 36 1 29 35 1 30 32 2 31 32 1 33 35 1 34 36 1', 'C26H34O10', 506.272, 'C', 'ph67_2651_3A', 5102, '', '3', '1', 55, NULL, NULL),
(20345, '1-methyl-2-(3,4-methylendioxy-5-methoxyphenyl)-2-hydroxyethyl 2,3-dihydroxy-2-methylbutanoate (octanoyl)', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:7004]/[CH:7003]=[C:7002]([CH3:7005])[C:7001](=O)O[C@H:7]([c:1]2[cH:2][c:3](O[CH3:3001])[c:4]1O[CH2:4001]O[c:5]1[cH:6]2)[C@H:8]([CH3:9])O[C:8001](=O)[C@:8002]([CH3:8005])(O)[C@H:8003]([CH3:8004])O[C:101](=O)[CH2:102][CH2:103][CH2:104][CH2:105][CH2:106][CH2:107][CH3:108]', 'C/C=C(C)C(=O)O[C@H](c2cc(OC)c1OCOc1c2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)CCCCCCC', '[CH3:16]/[CH:140]=[C:127]([CH3:21])[C:166](=O)O[C@H:75]([c:131]2[cH:101][c:143](O[CH3:57])[c:135]1O[CH2:101]O[c:149]1[cH:107]2)[C@H:74]([CH3:15])O[C:174](=O)[C@:76]([CH3:22])(O)[C@H:74]([CH3:13])O[C:172](=O)[CH2:34][CH2:25][CH2:29][CH2:29][CH2:32][CH2:23][CH3:14]', '39 40 C:7004 15.41 -6.51 C:108 15.39 -16.28 C:3001 10.55 -10.72 C:7005 19.05 -5.81 C:9 19.02 -10.01 C:8004 22.65 -12.11 C:8005 21.00 -10.92 O 23.89 -14.24 O 19.05 -8.61 O 19.02 -14.19 O 19.60 -10.87 C:7003 16.64 -5.81 C:2 14.21 -10.01 C:6 15.41 -12.11 C:107 16.60 -16.99 C:106 17.81 -16.30 C:105 19.02 -17.01 C:104 20.23 -16.32 C:103 21.44 -17.03 C:102 22.65 -16.34 C:4001 12.53 -14.33 O 11.77 -10.01 O 13.92 -14.19 O 11.94 -13.05 O 21.44 -14.24 O 17.84 -12.11 O 16.64 -8.61 C:7002 17.84 -6.51 C:101 22.65 -14.94 C:7001 17.84 -7.91 C:8001 19.02 -12.81 C:1 15.41 -10.72 C:3 13.02 -10.72 C:5 14.21 -12.81 C:4 13.02 -12.11 C:8 17.84 -10.72 C:8003 21.44 -12.84 C:7 16.64 -10.01 C:8002 20.23 -12.11 1 12 1 2 15 1 3 22 1 4 28 1 5 36 1 6 37 1 39 7 -1 8 29 2 9 30 2 10 31 2 39 11 -2 12 28 2 13 32 2 13 33 1 14 32 1 14 34 2 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 29 1 21 23 1 21 24 1 22 33 1 23 34 1 24 35 1 25 29 1 37 25 -2 26 31 1 36 26 -2 27 30 1 38 27 -1 28 30 1 31 39 1 32 38 1 33 35 2 34 35 1 36 38 1 37 39 1', '39 40 C 15.41 -6.51 C 15.39 -16.28 C 10.55 -10.72 C 19.05 -5.81 C 19.02 -10.01 C 22.65 -12.11 C 21.00 -10.92 O 23.89 -14.24 O 19.05 -8.61 O 19.02 -14.19 O 19.60 -10.87 C 16.64 -5.81 C 14.21 -10.01 C 15.41 -12.11 C 16.60 -16.99 C 17.81 -16.30 C 19.02 -17.01 C 20.23 -16.32 C 21.44 -17.03 C 22.65 -16.34 C 12.53 -14.33 O 11.77 -10.01 O 13.92 -14.19 O 11.94 -13.05 O 21.44 -14.24 O 17.84 -12.11 O 16.64 -8.61 C 17.84 -6.51 C 22.65 -14.94 C 17.84 -7.91 C 19.02 -12.81 C 15.41 -10.72 C 13.02 -10.72 C 14.21 -12.81 C 13.02 -12.11 C 17.84 -10.72 C 21.44 -12.84 C 16.64 -10.01 C 20.23 -12.11 1 12 1 2 15 1 3 22 1 4 28 1 5 36 1 6 37 1 39 7 -1 8 29 2 9 30 2 10 31 2 39 11 -2 12 28 2 13 32 2 13 33 1 14 32 1 14 34 2 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 29 1 21 23 1 21 24 1 22 33 1 23 34 1 24 35 1 25 29 1 37 25 -2 26 31 1 36 26 -2 27 30 1 38 27 -1 28 30 1 31 39 1 32 38 1 33 35 2 34 35 1 36 38 1 37 39 1', '39 40 C:16 15.41 -6.51 C:14 15.39 -16.28 C:57 10.55 -10.72 C:21 19.05 -5.81 C:15 19.02 -10.01 C:13 22.65 -12.11 C:22 21.00 -10.92 O 23.89 -14.24 O 19.05 -8.61 O 19.02 -14.19 O 19.60 -10.87 C:140 16.64 -5.81 C:101 14.21 -10.01 C:107 15.41 -12.11 C:23 16.60 -16.99 C:32 17.81 -16.30 C:29 19.02 -17.01 C:29 20.23 -16.32 C:25 21.44 -17.03 C:34 22.65 -16.34 C:101 12.53 -14.33 O 11.77 -10.01 O 13.92 -14.19 O 11.94 -13.05 O 21.44 -14.24 O 17.84 -12.11 O 16.64 -8.61 C:127 17.84 -6.51 C:172 22.65 -14.94 C:166 17.84 -7.91 C:174 19.02 -12.81 C:131 15.41 -10.72 C:143 13.02 -10.72 C:149 14.21 -12.81 C:135 13.02 -12.11 C:74 17.84 -10.72 C:74 21.44 -12.84 C:75 16.64 -10.01 C:76 20.23 -12.11 1 12 1 2 15 1 3 22 1 4 28 1 5 36 1 6 37 1 39 7 -1 8 29 2 9 30 2 10 31 2 39 11 -2 12 28 2 13 32 2 13 33 1 14 32 1 14 34 2 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 29 1 21 23 1 21 24 1 22 33 1 23 34 1 24 35 1 25 29 1 37 25 -2 26 31 1 36 26 -2 27 30 1 38 27 -1 28 30 1 31 39 1 32 38 1 33 35 2 34 35 1 36 38 1 37 39 1', 'C29H42O10', 550.304, 'C', 'ph67_2651_4A', 5102, '', '3', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(20346, '1-methyl-2-(3,4-methylendioxy-5-methoxyphenyl)-2-hydroxyethyl 2,3-dihydroxy-2-methylbutanoate (hexanoyl)', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:7004]/[CH:7003]=[C:7002]([CH3:7005])[C:7001](=O)O[C@H:7]([c:1]2[cH:2][c:3](O[CH3:3001])[c:4]1O[CH2:4001]O[c:5]1[cH:6]2)[C@H:8]([CH3:9])O[C:8001](=O)[C@:8002]([CH3:8005])(O)[C@H:8003]([CH3:8004])O[C:101](=O)[CH2:102][CH2:103][CH2:104][CH2:105][CH3:106]', 'C/C=C(C)C(=O)O[C@H](c2cc(OC)c1OCOc1c2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)CCCCC', '[CH3:16]/[CH:140]=[C:127]([CH3:21])[C:166](=O)O[C@H:75]([c:131]2[cH:101][c:143](O[CH3:57])[c:135]1O[CH2:101]O[c:149]1[cH:107]2)[C@H:74]([CH3:15])O[C:174](=O)[C@:76]([CH3:22])(O)[C@H:74]([CH3:13])O[C:172](=O)[CH2:34][CH2:25][CH2:31][CH2:22][CH3:14]', '37 38 C:7004 15.40 -6.50 C:106 17.80 -16.34 C:3001 10.55 -10.71 C:7005 19.02 -5.80 C:9 19.02 -10.00 C:8004 22.66 -12.10 C:8005 21.01 -10.91 O 23.91 -14.23 O 19.02 -8.61 O 19.02 -14.18 O 19.60 -10.86 C:7003 16.63 -5.80 C:2 14.21 -10.00 C:6 15.40 -12.10 C:105 19.03 -17.03 C:104 20.24 -16.32 C:103 21.45 -17.02 C:102 22.66 -16.32 C:4001 12.53 -14.31 O 11.77 -10.00 O 13.92 -14.18 O 11.94 -13.04 O 21.45 -14.23 O 17.83 -12.10 O 16.63 -8.61 C:7002 17.83 -6.50 C:101 22.66 -14.92 C:7001 17.83 -7.90 C:8001 19.02 -12.80 C:1 15.40 -10.71 C:3 13.02 -10.71 C:5 14.21 -12.80 C:4 13.02 -12.10 C:8 17.83 -10.71 C:8003 21.45 -12.83 C:7 16.63 -10.00 C:8002 20.24 -12.10 1 12 1 2 15 1 3 20 1 4 26 1 5 34 1 6 35 1 37 7 -1 8 27 2 9 28 2 10 29 2 37 11 -2 12 26 2 13 30 2 13 31 1 14 30 1 14 32 2 15 16 1 16 17 1 17 18 1 18 27 1 19 21 1 19 22 1 20 31 1 21 32 1 22 33 1 23 27 1 35 23 -2 24 29 1 34 24 -2 25 28 1 36 25 -1 26 28 1 29 37 1 30 36 1 31 33 2 32 33 1 34 36 1 35 37 1', '37 38 C 15.40 -6.50 C 17.80 -16.34 C 10.55 -10.71 C 19.02 -5.80 C 19.02 -10.00 C 22.66 -12.10 C 21.01 -10.91 O 23.91 -14.23 O 19.02 -8.61 O 19.02 -14.18 O 19.60 -10.86 C 16.63 -5.80 C 14.21 -10.00 C 15.40 -12.10 C 19.03 -17.03 C 20.24 -16.32 C 21.45 -17.02 C 22.66 -16.32 C 12.53 -14.31 O 11.77 -10.00 O 13.92 -14.18 O 11.94 -13.04 O 21.45 -14.23 O 17.83 -12.10 O 16.63 -8.61 C 17.83 -6.50 C 22.66 -14.92 C 17.83 -7.90 C 19.02 -12.80 C 15.40 -10.71 C 13.02 -10.71 C 14.21 -12.80 C 13.02 -12.10 C 17.83 -10.71 C 21.45 -12.83 C 16.63 -10.00 C 20.24 -12.10 1 12 1 2 15 1 3 20 1 4 26 1 5 34 1 6 35 1 37 7 -1 8 27 2 9 28 2 10 29 2 37 11 -2 12 26 2 13 30 2 13 31 1 14 30 1 14 32 2 15 16 1 16 17 1 17 18 1 18 27 1 19 21 1 19 22 1 20 31 1 21 32 1 22 33 1 23 27 1 35 23 -2 24 29 1 34 24 -2 25 28 1 36 25 -1 26 28 1 29 37 1 30 36 1 31 33 2 32 33 1 34 36 1 35 37 1', '37 38 C:16 15.40 -6.50 C:14 17.80 -16.34 C:57 10.55 -10.71 C:21 19.02 -5.80 C:15 19.02 -10.00 C:13 22.66 -12.10 C:22 21.01 -10.91 O 23.91 -14.23 O 19.02 -8.61 O 19.02 -14.18 O 19.60 -10.86 C:140 16.63 -5.80 C:101 14.21 -10.00 C:107 15.40 -12.10 C:22 19.03 -17.03 C:31 20.24 -16.32 C:25 21.45 -17.02 C:34 22.66 -16.32 C:101 12.53 -14.31 O 11.77 -10.00 O 13.92 -14.18 O 11.94 -13.04 O 21.45 -14.23 O 17.83 -12.10 O 16.63 -8.61 C:127 17.83 -6.50 C:172 22.66 -14.92 C:166 17.83 -7.90 C:174 19.02 -12.80 C:131 15.40 -10.71 C:143 13.02 -10.71 C:149 14.21 -12.80 C:135 13.02 -12.10 C:74 17.83 -10.71 C:74 21.45 -12.83 C:75 16.63 -10.00 C:76 20.24 -12.10 1 12 1 2 15 1 3 20 1 4 26 1 5 34 1 6 35 1 37 7 -1 8 27 2 9 28 2 10 29 2 37 11 -2 12 26 2 13 30 2 13 31 1 14 30 1 14 32 2 15 16 1 16 17 1 17 18 1 18 27 1 19 21 1 19 22 1 20 31 1 21 32 1 22 33 1 23 27 1 35 23 -2 24 29 1 34 24 -2 25 28 1 36 25 -1 26 28 1 29 37 1 30 36 1 31 33 2 32 33 1 34 36 1 35 37 1', 'C27H38O10', 522.283, 'C', 'ph67_2651_5A', 5102, '', '3', '1', 55, NULL, NULL),
(20347, '1-methyl-2-(3,4-methylendioxy-5-methoxyphenyl)-2-hydroxyethyl 2,3-dihydroxy-2-methylbutanoate (butanoyl)', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:7004]/[CH:7003]=[C:7002]([CH3:7005])[C:7001](=O)O[C@H:7]([c:1]2[cH:2][c:3](O[CH3:3001])[c:4]1O[CH2:4001]O[c:5]1[cH:6]2)[C@H:8]([CH3:9])O[C:8001](=O)[C@:8002]([CH3:8005])(O)[C@H:8003]([CH3:8004])O[C:101](=O)[CH2:102][CH2:103][CH3:104]', 'C/C=C(C)C(=O)O[C@H](c2cc(OC)c1OCOc1c2)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)CCC', '[CH3:16]/[CH:140]=[C:127]([CH3:21])[C:166](=O)O[C@H:75]([c:131]2[cH:101][c:143](O[CH3:57])[c:135]1O[CH2:101]O[c:149]1[cH:107]2)[C@H:74]([CH3:15])O[C:174](=O)[C@:76]([CH3:22])(O)[C@H:74]([CH3:13])O[C:172](=O)[CH2:36][CH2:18][CH3:14]', '35 36 C:7004 15.40 -6.50 C:104 20.23 -16.33 C:3001 10.56 -10.71 C:7005 19.04 -5.80 C:9 19.01 -10.00 C:8004 22.65 -12.10 C:8005 21.00 -10.91 O 23.89 -14.23 O 19.04 -8.60 O 19.01 -14.18 O 19.59 -10.86 C:7003 16.63 -5.80 C:2 14.20 -10.00 C:6 15.40 -12.10 C:103 21.44 -17.03 C:102 22.65 -16.33 C:4001 12.52 -14.32 O 11.76 -10.00 O 13.91 -14.18 O 11.93 -13.04 O 21.44 -14.23 O 17.83 -12.10 O 16.63 -8.60 C:7002 17.83 -6.50 C:101 22.65 -14.93 C:7001 17.83 -7.90 C:8001 19.01 -12.80 C:1 15.40 -10.71 C:3 13.01 -10.71 C:5 14.20 -12.80 C:4 13.01 -12.10 C:8 17.83 -10.71 C:8003 21.44 -12.83 C:7 16.63 -10.00 C:8002 20.23 -12.10 1 12 1 2 15 1 3 18 1 4 24 1 5 32 1 6 33 1 35 7 -1 8 25 2 9 26 2 10 27 2 35 11 -2 12 24 2 13 28 2 13 29 1 14 28 1 14 30 2 15 16 1 16 25 1 17 19 1 17 20 1 18 29 1 19 30 1 20 31 1 21 25 1 33 21 -2 22 27 1 32 22 -2 23 26 1 34 23 -1 24 26 1 27 35 1 28 34 1 29 31 2 30 31 1 32 34 1 33 35 1', '35 36 C 15.40 -6.50 C 20.23 -16.33 C 10.56 -10.71 C 19.04 -5.80 C 19.01 -10.00 C 22.65 -12.10 C 21.00 -10.91 O 23.89 -14.23 O 19.04 -8.60 O 19.01 -14.18 O 19.59 -10.86 C 16.63 -5.80 C 14.20 -10.00 C 15.40 -12.10 C 21.44 -17.03 C 22.65 -16.33 C 12.52 -14.32 O 11.76 -10.00 O 13.91 -14.18 O 11.93 -13.04 O 21.44 -14.23 O 17.83 -12.10 O 16.63 -8.60 C 17.83 -6.50 C 22.65 -14.93 C 17.83 -7.90 C 19.01 -12.80 C 15.40 -10.71 C 13.01 -10.71 C 14.20 -12.80 C 13.01 -12.10 C 17.83 -10.71 C 21.44 -12.83 C 16.63 -10.00 C 20.23 -12.10 1 12 1 2 15 1 3 18 1 4 24 1 5 32 1 6 33 1 35 7 -1 8 25 2 9 26 2 10 27 2 35 11 -2 12 24 2 13 28 2 13 29 1 14 28 1 14 30 2 15 16 1 16 25 1 17 19 1 17 20 1 18 29 1 19 30 1 20 31 1 21 25 1 33 21 -2 22 27 1 32 22 -2 23 26 1 34 23 -1 24 26 1 27 35 1 28 34 1 29 31 2 30 31 1 32 34 1 33 35 1', '35 36 C:16 15.40 -6.50 C:14 20.23 -16.33 C:57 10.56 -10.71 C:21 19.04 -5.80 C:15 19.01 -10.00 C:13 22.65 -12.10 C:22 21.00 -10.91 O 23.89 -14.23 O 19.04 -8.60 O 19.01 -14.18 O 19.59 -10.86 C:140 16.63 -5.80 C:101 14.20 -10.00 C:107 15.40 -12.10 C:18 21.44 -17.03 C:36 22.65 -16.33 C:101 12.52 -14.32 O 11.76 -10.00 O 13.91 -14.18 O 11.93 -13.04 O 21.44 -14.23 O 17.83 -12.10 O 16.63 -8.60 C:127 17.83 -6.50 C:172 22.65 -14.93 C:166 17.83 -7.90 C:174 19.01 -12.80 C:131 15.40 -10.71 C:143 13.01 -10.71 C:149 14.20 -12.80 C:135 13.01 -12.10 C:74 17.83 -10.71 C:74 21.44 -12.83 C:75 16.63 -10.00 C:76 20.23 -12.10 1 12 1 2 15 1 3 18 1 4 24 1 5 32 1 6 33 1 35 7 -1 8 25 2 9 26 2 10 27 2 35 11 -2 12 24 2 13 28 2 13 29 1 14 28 1 14 30 2 15 16 1 16 25 1 17 19 1 17 20 1 18 29 1 19 30 1 20 31 1 21 25 1 33 21 -2 22 27 1 32 22 -2 23 26 1 34 23 -1 24 26 1 27 35 1 28 34 1 29 31 2 30 31 1 32 34 1 33 35 1', 'C25H34O10', 494.262, 'C', 'ph67_2651_6A', 5102, '', '3', '1', 55, NULL, NULL),
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(20361, '(11R,16S) 11-hydroxy-13-(10-hydroxyethyl)-mokkolactone', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH2:2][CH2:3][C:4](=[CH2:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@@:11](O)([CH2:13][C@H:13001]([CH3:13002])O)[C@:7]2([H])[CH2:8][CH2:9][C:10]3=[CH2:14]', '[H][C@@]13CCC(=C)[C@]1([H])[C@@]2([H])OC(=O)[C@@](O)(C[C@H](C)O)[C@]2([H])CCC3=C', '[H][C@@:47]13[CH2:30][CH2:32][C:150](=[CH2:109])[C@:52]1([H])[C@@:83]2([H])O[C:178](=O)[C@@:76](O)([CH2:48][C@H:66]([CH3:25])O)[C@:52]2([H])[CH2:27][CH2:38][C:152]3=[CH2:112]', '25 27 H 15.80 -8.39 H 17.38 -11.03 H 16.51 -11.06 H 14.98 -11.79 C:14 16.94 -7.16 C:15 12.70 -11.96 C:13002 21.77 -13.89 O 16.94 -15.67 O 19.93 -15.46 O 19.01 -14.40 C:3 13.12 -9.40 C:9 18.30 -9.33 C:2 14.32 -8.49 C:8 18.64 -10.78 C:13 19.48 -13.08 O 15.74 -13.33 C:10 16.94 -8.67 C:4 13.61 -10.78 C:12 16.94 -14.17 C:13001 20.40 -14.14 C:1 15.58 -9.33 C:7 17.70 -11.92 C:6 16.20 -11.92 C:5 15.24 -10.78 C:11 18.10 -13.33 21 1 -2 22 2 -2 23 3 -1 24 4 -2 5 17 2 6 18 2 7 20 1 8 19 2 20 9 -2 25 10 -1 11 13 1 11 18 1 12 14 1 12 17 1 13 21 1 14 22 1 15 20 1 15 25 1 16 19 1 16 23 1 17 21 1 18 24 1 19 25 1 21 24 1 22 23 1 22 25 1 23 24 1', '25 27 H 15.80 -8.39 H 17.38 -11.03 H 16.51 -11.06 H 14.98 -11.79 C 16.94 -7.16 C 12.70 -11.96 C 21.77 -13.89 O 16.94 -15.67 O 19.93 -15.46 O 19.01 -14.40 C 13.12 -9.40 C 18.30 -9.33 C 14.32 -8.49 C 18.64 -10.78 C 19.48 -13.08 O 15.74 -13.33 C 16.94 -8.67 C 13.61 -10.78 C 16.94 -14.17 C 20.40 -14.14 C 15.58 -9.33 C 17.70 -11.92 C 16.20 -11.92 C 15.24 -10.78 C 18.10 -13.33 21 1 -2 22 2 -2 23 3 -1 24 4 -2 5 17 2 6 18 2 7 20 1 8 19 2 20 9 -2 25 10 -1 11 13 1 11 18 1 12 14 1 12 17 1 13 21 1 14 22 1 15 20 1 15 25 1 16 19 1 16 23 1 17 21 1 18 24 1 19 25 1 21 24 1 22 23 1 22 25 1 23 24 1', '25 27 H 15.80 -8.39 H 17.38 -11.03 H 16.51 -11.06 H 14.98 -11.79 C:112 16.94 -7.16 C:109 12.70 -11.96 C:25 21.77 -13.89 O 16.94 -15.67 O 19.93 -15.46 O 19.01 -14.40 C:32 13.12 -9.40 C:38 18.30 -9.33 C:30 14.32 -8.49 C:27 18.64 -10.78 C:48 19.48 -13.08 O 15.74 -13.33 C:152 16.94 -8.67 C:150 13.61 -10.78 C:178 16.94 -14.17 C:66 20.40 -14.14 C:47 15.58 -9.33 C:52 17.70 -11.92 C:83 16.20 -11.92 C:52 15.24 -10.78 C:76 18.10 -13.33 21 1 -2 22 2 -2 23 3 -1 24 4 -2 5 17 2 6 18 2 7 20 1 8 19 2 20 9 -2 25 10 -1 11 13 1 11 18 1 12 14 1 12 17 1 13 21 1 14 22 1 15 20 1 15 25 1 16 19 1 16 23 1 17 21 1 18 24 1 19 25 1 21 24 1 22 23 1 22 25 1 23 24 1', 'C17H24O4', 292.211, 'C', 'tt06_7747_7', 5105, '', '', '1', 55, NULL, NULL),
(20362, '(11S,16S) 11-hydroxy-13-(10-hydroxyethyl)-mokkolactone', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH2:2][CH2:3][C:4](=[CH2:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@:11](O)([CH2:13][C@H:13001]([CH3:13002])O)[C@:7]2([H])[CH2:8][CH2:9][C:10]3=[CH2:14]', '[H][C@@]13CCC(=C)[C@]1([H])[C@@]2([H])OC(=O)[C@](O)(C[C@H](C)O)[C@]2([H])CCC3=C', '[H][C@@:48]13[CH2:30][CH2:32][C:150](=[CH2:110])[C@:52]1([H])[C@@:85]2([H])O[C:178](=O)[C@:76](O)([CH2:43][C@H:65]([CH3:25])O)[C@:51]2([H])[CH2:26][CH2:36][C:151]3=[CH2:112]', '25 27 H 15.80 -8.39 H 17.38 -11.03 H 16.51 -11.06 H 14.98 -11.79 C:14 16.94 -7.16 C:15 12.70 -11.96 C:13002 21.77 -13.89 O 16.94 -15.67 O 19.93 -15.46 O 19.01 -14.40 C:3 13.12 -9.40 C:9 18.30 -9.33 C:2 14.32 -8.49 C:8 18.64 -10.78 C:13 19.48 -13.08 O 15.74 -13.33 C:10 16.94 -8.67 C:4 13.61 -10.78 C:12 16.94 -14.17 C:13001 20.40 -14.14 C:1 15.58 -9.33 C:7 17.70 -11.92 C:6 16.20 -11.92 C:5 15.24 -10.78 C:11 18.10 -13.33 21 1 -2 22 2 -2 23 3 -1 24 4 -2 5 17 2 6 18 2 7 20 1 8 19 2 20 9 -2 25 10 -2 11 13 1 11 18 1 12 14 1 12 17 1 13 21 1 14 22 1 15 20 1 15 25 1 16 19 1 16 23 1 17 21 1 18 24 1 19 25 1 21 24 1 22 23 1 22 25 1 23 24 1', '25 27 H 15.80 -8.39 H 17.38 -11.03 H 16.51 -11.06 H 14.98 -11.79 C 16.94 -7.16 C 12.70 -11.96 C 21.77 -13.89 O 16.94 -15.67 O 19.93 -15.46 O 19.01 -14.40 C 13.12 -9.40 C 18.30 -9.33 C 14.32 -8.49 C 18.64 -10.78 C 19.48 -13.08 O 15.74 -13.33 C 16.94 -8.67 C 13.61 -10.78 C 16.94 -14.17 C 20.40 -14.14 C 15.58 -9.33 C 17.70 -11.92 C 16.20 -11.92 C 15.24 -10.78 C 18.10 -13.33 21 1 -2 22 2 -2 23 3 -1 24 4 -2 5 17 2 6 18 2 7 20 1 8 19 2 20 9 -2 25 10 -2 11 13 1 11 18 1 12 14 1 12 17 1 13 21 1 14 22 1 15 20 1 15 25 1 16 19 1 16 23 1 17 21 1 18 24 1 19 25 1 21 24 1 22 23 1 22 25 1 23 24 1', '25 27 H 15.80 -8.39 H 17.38 -11.03 H 16.51 -11.06 H 14.98 -11.79 C:112 16.94 -7.16 C:110 12.70 -11.96 C:25 21.77 -13.89 O 16.94 -15.67 O 19.93 -15.46 O 19.01 -14.40 C:32 13.12 -9.40 C:36 18.30 -9.33 C:30 14.32 -8.49 C:26 18.64 -10.78 C:43 19.48 -13.08 O 15.74 -13.33 C:151 16.94 -8.67 C:150 13.61 -10.78 C:178 16.94 -14.17 C:65 20.40 -14.14 C:48 15.58 -9.33 C:51 17.70 -11.92 C:85 16.20 -11.92 C:52 15.24 -10.78 C:76 18.10 -13.33 21 1 -2 22 2 -2 23 3 -1 24 4 -2 5 17 2 6 18 2 7 20 1 8 19 2 20 9 -2 25 10 -2 11 13 1 11 18 1 12 14 1 12 17 1 13 21 1 14 22 1 15 20 1 15 25 1 16 19 1 16 23 1 17 21 1 18 24 1 19 25 1 21 24 1 22 23 1 22 25 1 23 24 1', 'C17H24O4', 292.211, 'C', 'tt06_7747_8', 5105, '', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(20383, '', '19-Acetoxymanoyl oxide', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH2:7][C@@:8]1([CH3:17])O[C@@:13]([CH3:16])([CH:14]=[CH2:15])[CH2:12][CH2:11][C@:9]1([H])[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH2:19]O[C:19001]([CH3:19002])=O', '[H][C@@]23CC[C@@]1(C)O[C@@](C)(C=C)CC[C@]1([H])[C@@]2(C)CCC[C@]3(C)COC(C)=O', '[H][C@@:56]23[CH2:20][CH2:44][C@@:75]1([CH3:25])O[C@@:73]([CH3:29])([CH:148]=[CH2:110])[CH2:36][CH2:15][C@:57]1([H])[C@@:37]2([CH3:16])[CH2:39][CH2:18][CH2:36][C@:36]3([CH3:27])[CH2:67]O[C:171]([CH3:21])=O', '27 29 H 17.07 -12.97 H 18.33 -10.85 C:15 23.25 -8.37 C:19002 11.19 -14.26 C:16 20.78 -6.98 C:18 16.79 -13.79 C:17 19.58 -9.15 C:20 17.07 -9.12 O 13.00 -15.88 C:14 21.99 -7.69 C:2 14.59 -10.57 C:12 19.58 -7.69 C:3 14.59 -12.00 C:11 18.30 -8.41 C:6 18.30 -12.73 C:1 15.82 -9.83 C:7 19.58 -12.00 C:19 14.87 -13.79 O 13.50 -13.50 O 20.78 -9.83 C:19001 12.57 -14.55 C:13 20.78 -8.41 C:5 17.07 -12.00 C:9 18.30 -9.83 C:4 15.82 -12.73 C:8 19.58 -10.57 C:10 17.07 -10.57 23 1 -2 24 2 -2 3 10 2 4 21 1 22 5 -1 25 6 -2 26 7 -1 27 8 -1 9 21 2 22 10 -2 11 13 1 11 16 1 12 14 1 12 22 1 13 25 1 14 24 1 15 17 1 15 23 1 16 27 1 17 26 1 18 19 1 25 18 -1 19 21 1 20 22 1 20 26 1 23 25 1 23 27 1 24 26 1 24 27 1', '27 29 H 17.07 -12.97 H 18.33 -10.85 C 23.25 -8.37 C 11.19 -14.26 C 20.78 -6.98 C 16.79 -13.79 C 19.58 -9.15 C 17.07 -9.12 O 13.00 -15.88 C 21.99 -7.69 C 14.59 -10.57 C 19.58 -7.69 C 14.59 -12.00 C 18.30 -8.41 C 18.30 -12.73 C 15.82 -9.83 C 19.58 -12.00 C 14.87 -13.79 O 13.50 -13.50 O 20.78 -9.83 C 12.57 -14.55 C 20.78 -8.41 C 17.07 -12.00 C 18.30 -9.83 C 15.82 -12.73 C 19.58 -10.57 C 17.07 -10.57 23 1 -2 24 2 -2 3 10 2 4 21 1 22 5 -1 25 6 -2 26 7 -1 27 8 -1 9 21 2 22 10 -2 11 13 1 11 16 1 12 14 1 12 22 1 13 25 1 14 24 1 15 17 1 15 23 1 16 27 1 17 26 1 18 19 1 25 18 -1 19 21 1 20 22 1 20 26 1 23 25 1 23 27 1 24 26 1 24 27 1', '27 29 H 17.07 -12.97 H 18.33 -10.85 C:110 23.25 -8.37 C:21 11.19 -14.26 C:29 20.78 -6.98 C:27 16.79 -13.79 C:25 19.58 -9.15 C:16 17.07 -9.12 O 13.00 -15.88 C:148 21.99 -7.69 C:18 14.59 -10.57 C:36 19.58 -7.69 C:36 14.59 -12.00 C:15 18.30 -8.41 C:20 18.30 -12.73 C:39 15.82 -9.83 C:44 19.58 -12.00 C:67 14.87 -13.79 O 13.50 -13.50 O 20.78 -9.83 C:171 12.57 -14.55 C:73 20.78 -8.41 C:56 17.07 -12.00 C:57 18.30 -9.83 C:36 15.82 -12.73 C:75 19.58 -10.57 C:37 17.07 -10.57 23 1 -2 24 2 -2 3 10 2 4 21 1 22 5 -1 25 6 -2 26 7 -1 27 8 -1 9 21 2 22 10 -2 11 13 1 11 16 1 12 14 1 12 22 1 13 25 1 14 24 1 15 17 1 15 23 1 16 27 1 17 26 1 18 19 1 25 18 -1 19 21 1 20 22 1 20 26 1 23 25 1 23 27 1 24 26 1 24 27 1', 'C22H36O3', 348.249, 'C', 'ph27_517_1', 2114, '', '', '1', 55, NULL, NULL),
(20384, '', '19-Hydroxymanoyl oxide', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH2:7][C@@:8]1([CH3:17])O[C@@:13]([CH3:16])([CH:14]=[CH2:15])[CH2:12][CH2:11][C@:9]1([H])[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH2:19]O', '[H][C@@]23CC[C@@]1(C)O[C@@](C)(C=C)CC[C@]1([H])[C@@]2(C)CCC[C@]3(C)CO', '[H][C@@:56]23[CH2:20][CH2:44][C@@:75]1([CH3:25])O[C@@:73]([CH3:29])([CH:148]=[CH2:110])[CH2:36][CH2:15][C@:57]1([H])[C@@:37]2([CH3:16])[CH2:39][CH2:18][CH2:39][C@:36]3([CH3:27])[CH2:65]O', '24 26 H 15.94 -14.04 H 17.21 -11.91 C:15 22.14 -9.43 C:16 19.67 -8.04 C:18 15.66 -14.86 C:17 18.46 -10.21 C:20 15.94 -10.18 O 12.38 -14.57 C:14 20.88 -8.75 C:19 13.75 -14.86 C:2 13.47 -11.63 C:11 17.18 -9.47 C:6 17.18 -13.80 C:12 18.46 -8.75 C:3 13.47 -13.07 C:1 14.69 -10.89 C:7 18.46 -13.07 O 19.67 -10.89 C:5 15.94 -13.07 C:9 17.18 -10.89 C:13 19.67 -9.47 C:4 14.69 -13.80 C:8 18.46 -11.63 C:10 15.94 -11.63 19 1 -2 20 2 -2 3 9 2 21 4 -1 22 5 -2 23 6 -1 24 7 -1 8 10 1 21 9 -2 22 10 -1 11 15 1 11 16 1 12 14 1 12 20 1 13 17 1 13 19 1 14 21 1 15 22 1 16 24 1 17 23 1 18 21 1 18 23 1 19 22 1 19 24 1 20 23 1 20 24 1', '24 26 H 15.94 -14.04 H 17.21 -11.91 C 22.14 -9.43 C 19.67 -8.04 C 15.66 -14.86 C 18.46 -10.21 C 15.94 -10.18 O 12.38 -14.57 C 20.88 -8.75 C 13.75 -14.86 C 13.47 -11.63 C 17.18 -9.47 C 17.18 -13.80 C 18.46 -8.75 C 13.47 -13.07 C 14.69 -10.89 C 18.46 -13.07 O 19.67 -10.89 C 15.94 -13.07 C 17.18 -10.89 C 19.67 -9.47 C 14.69 -13.80 C 18.46 -11.63 C 15.94 -11.63 19 1 -2 20 2 -2 3 9 2 21 4 -1 22 5 -2 23 6 -1 24 7 -1 8 10 1 21 9 -2 22 10 -1 11 15 1 11 16 1 12 14 1 12 20 1 13 17 1 13 19 1 14 21 1 15 22 1 16 24 1 17 23 1 18 21 1 18 23 1 19 22 1 19 24 1 20 23 1 20 24 1', '24 26 H 15.94 -14.04 H 17.21 -11.91 C:110 22.14 -9.43 C:29 19.67 -8.04 C:27 15.66 -14.86 C:25 18.46 -10.21 C:16 15.94 -10.18 O 12.38 -14.57 C:148 20.88 -8.75 C:65 13.75 -14.86 C:18 13.47 -11.63 C:15 17.18 -9.47 C:20 17.18 -13.80 C:36 18.46 -8.75 C:39 13.47 -13.07 C:39 14.69 -10.89 C:44 18.46 -13.07 O 19.67 -10.89 C:56 15.94 -13.07 C:57 17.18 -10.89 C:73 19.67 -9.47 C:36 14.69 -13.80 C:75 18.46 -11.63 C:37 15.94 -11.63 19 1 -2 20 2 -2 3 9 2 21 4 -1 22 5 -2 23 6 -1 24 7 -1 8 10 1 21 9 -2 22 10 -1 11 15 1 11 16 1 12 14 1 12 20 1 13 17 1 13 19 1 14 21 1 15 22 1 16 24 1 17 23 1 18 21 1 18 23 1 19 22 1 19 24 1 20 23 1 20 24 1', 'C20H34O2', 306.229, 'C', 'ph27_517_2', 2114, '', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(20385, '', '2α,18-Dihydroxymanoyl oxide', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH2:7][C@@:8]1([CH3:17])O[C@@:13]([CH3:16])([CH:14]=[CH2:15])[CH2:12][CH2:11][C@:9]1([H])[C@@:10]2([CH3:20])[CH2:1][C@@H:2](O)[CH2:3][C@@:4]3([CH3:19])[CH2:18]O', '[H][C@@]23CC[C@@]1(C)O[C@@](C)(C=C)CC[C@]1([H])[C@@]2(C)C[C@@H](O)C[C@@]3(C)CO', '[H][C@@:49]23[CH2:19][CH2:43][C@@:75]1([CH3:26])O[C@@:73]([CH3:28])([CH:148]=[CH2:110])[CH2:36][CH2:15][C@:56]1([H])[C@@:39]2([CH3:17])[CH2:48][C@@H:65](O)[CH2:45][C@@:38]3([CH3:18])[CH2:71]O', '25 27 H 16.01 -13.36 H 17.25 -11.24 C:15 22.20 -8.76 C:16 19.73 -7.37 C:19 13.80 -14.18 C:17 18.53 -9.55 C:20 16.01 -9.51 O 15.31 -15.53 O 12.30 -10.27 C:14 20.95 -8.07 C:18 15.73 -14.19 C:12 18.53 -8.08 C:11 17.25 -8.80 C:6 17.25 -13.12 C:7 18.53 -12.40 C:3 13.52 -12.40 C:1 14.75 -10.23 O 19.73 -10.23 C:2 13.52 -10.96 C:13 19.73 -8.80 C:5 16.01 -12.40 C:9 17.25 -10.23 C:4 14.75 -13.12 C:8 18.53 -10.96 C:10 16.01 -10.96 21 1 -2 22 2 -2 3 10 2 20 4 -1 23 5 -1 24 6 -1 25 7 -1 8 11 1 19 9 -2 20 10 -2 23 11 -2 12 13 1 12 20 1 13 22 1 14 15 1 14 21 1 15 24 1 16 19 1 16 23 1 17 19 1 17 25 1 18 20 1 18 24 1 21 23 1 21 25 1 22 24 1 22 25 1', '25 27 H 16.01 -13.36 H 17.25 -11.24 C 22.20 -8.76 C 19.73 -7.37 C 13.80 -14.18 C 18.53 -9.55 C 16.01 -9.51 O 15.31 -15.53 O 12.30 -10.27 C 20.95 -8.07 C 15.73 -14.19 C 18.53 -8.08 C 17.25 -8.80 C 17.25 -13.12 C 18.53 -12.40 C 13.52 -12.40 C 14.75 -10.23 O 19.73 -10.23 C 13.52 -10.96 C 19.73 -8.80 C 16.01 -12.40 C 17.25 -10.23 C 14.75 -13.12 C 18.53 -10.96 C 16.01 -10.96 21 1 -2 22 2 -2 3 10 2 20 4 -1 23 5 -1 24 6 -1 25 7 -1 8 11 1 19 9 -2 20 10 -2 23 11 -2 12 13 1 12 20 1 13 22 1 14 15 1 14 21 1 15 24 1 16 19 1 16 23 1 17 19 1 17 25 1 18 20 1 18 24 1 21 23 1 21 25 1 22 24 1 22 25 1', '25 27 H 16.01 -13.36 H 17.25 -11.24 C:110 22.20 -8.76 C:28 19.73 -7.37 C:18 13.80 -14.18 C:26 18.53 -9.55 C:17 16.01 -9.51 O 15.31 -15.53 O 12.30 -10.27 C:148 20.95 -8.07 C:71 15.73 -14.19 C:36 18.53 -8.08 C:15 17.25 -8.80 C:19 17.25 -13.12 C:43 18.53 -12.40 C:45 13.52 -12.40 C:48 14.75 -10.23 O 19.73 -10.23 C:65 13.52 -10.96 C:73 19.73 -8.80 C:49 16.01 -12.40 C:56 17.25 -10.23 C:38 14.75 -13.12 C:75 18.53 -10.96 C:39 16.01 -10.96 21 1 -2 22 2 -2 3 10 2 20 4 -1 23 5 -1 24 6 -1 25 7 -1 8 11 1 19 9 -2 20 10 -2 23 11 -2 12 13 1 12 20 1 13 22 1 14 15 1 14 21 1 15 24 1 16 19 1 16 23 1 17 19 1 17 25 1 18 20 1 18 24 1 21 23 1 21 25 1 22 24 1 22 25 1', 'C20H34O3', 322.228, 'C', 'np98_1237_8', 5111, '', '', '1', 55, NULL, NULL),
(20386, '', '2α,6β,18-Trihydroxymanoyl oxide', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:9]12[CH2:11][CH2:12][C@:13]([CH3:16])([CH:14]=[CH2:15])O[C@:8]1([CH3:17])[CH2:7][C@@H:6](O)[C@@:5]3([H])[C@:4]([CH3:19])([CH2:18]O)[CH2:3][C@H:2](O)[CH2:1][C@:10]23[CH3:20]', '[H][C@]12CC[C@](C)(C=C)O[C@]1(C)C[C@@H](O)[C@@]3([H])[C@](C)(CO)C[C@H](O)C[C@]23C', '[H][C@:56]12[CH2:15][CH2:36][C@:73]([CH3:28])([CH:148]=[CH2:110])O[C@:75]1([CH3:27])[CH2:50][C@@H:68](O)[C@@:51]3([H])[C@:38]([CH3:20])([CH2:72]O)[CH2:47][C@H:65](O)[CH2:50][C@:40]23[CH3:18]', '26 28 H 17.26 -11.24 H 16.01 -13.36 C:15 22.20 -8.76 C:16 19.73 -7.37 C:19 13.80 -14.18 C:17 18.53 -9.55 C:20 16.01 -9.51 O 15.31 -15.53 O 12.30 -10.27 O 17.26 -14.52 C:14 20.95 -8.07 C:18 15.73 -14.19 C:12 18.53 -8.08 C:11 17.25 -8.80 C:3 13.52 -12.40 C:1 14.75 -10.23 C:7 18.53 -12.40 O 19.73 -10.23 C:2 13.52 -10.96 C:6 17.25 -13.12 C:13 19.73 -8.80 C:9 17.26 -10.23 C:4 14.75 -13.12 C:5 16.01 -12.40 C:8 18.53 -10.96 C:10 16.01 -10.96 22 1 -2 24 2 -2 3 11 2 21 4 -1 23 5 -1 25 6 -1 26 7 -1 8 12 1 19 9 -2 20 10 -1 21 11 -2 23 12 -2 13 14 1 13 21 1 14 22 1 15 19 1 15 23 1 16 19 1 16 26 1 17 20 1 17 25 1 18 21 1 18 25 1 20 24 1 22 25 1 22 26 1 23 24 1 24 26 1', '26 28 H 17.26 -11.24 H 16.01 -13.36 C 22.20 -8.76 C 19.73 -7.37 C 13.80 -14.18 C 18.53 -9.55 C 16.01 -9.51 O 15.31 -15.53 O 12.30 -10.27 O 17.26 -14.52 C 20.95 -8.07 C 15.73 -14.19 C 18.53 -8.08 C 17.25 -8.80 C 13.52 -12.40 C 14.75 -10.23 C 18.53 -12.40 O 19.73 -10.23 C 13.52 -10.96 C 17.25 -13.12 C 19.73 -8.80 C 17.26 -10.23 C 14.75 -13.12 C 16.01 -12.40 C 18.53 -10.96 C 16.01 -10.96 22 1 -2 24 2 -2 3 11 2 21 4 -1 23 5 -1 25 6 -1 26 7 -1 8 12 1 19 9 -2 20 10 -1 21 11 -2 23 12 -2 13 14 1 13 21 1 14 22 1 15 19 1 15 23 1 16 19 1 16 26 1 17 20 1 17 25 1 18 21 1 18 25 1 20 24 1 22 25 1 22 26 1 23 24 1 24 26 1', '26 28 H 17.26 -11.24 H 16.01 -13.36 C:110 22.20 -8.76 C:28 19.73 -7.37 C:20 13.80 -14.18 C:27 18.53 -9.55 C:18 16.01 -9.51 O 15.31 -15.53 O 12.30 -10.27 O 17.26 -14.52 C:148 20.95 -8.07 C:72 15.73 -14.19 C:36 18.53 -8.08 C:15 17.25 -8.80 C:47 13.52 -12.40 C:50 14.75 -10.23 C:50 18.53 -12.40 O 19.73 -10.23 C:65 13.52 -10.96 C:68 17.25 -13.12 C:73 19.73 -8.80 C:56 17.26 -10.23 C:38 14.75 -13.12 C:51 16.01 -12.40 C:75 18.53 -10.96 C:40 16.01 -10.96 22 1 -2 24 2 -2 3 11 2 21 4 -1 23 5 -1 25 6 -1 26 7 -1 8 12 1 19 9 -2 20 10 -1 21 11 -2 23 12 -2 13 14 1 13 21 1 14 22 1 15 19 1 15 23 1 16 19 1 16 26 1 17 20 1 17 25 1 18 21 1 18 25 1 20 24 1 22 25 1 22 26 1 23 24 1 24 26 1', 'C20H34O4', 338.227, 'C', 'np98_1237_9', 5111, '', '', '1', 55, NULL, NULL),
(20387, '', '2α,6β,18-Trihydroxymanoyl oxide Diacetate', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:9]12[CH2:11][CH2:12][C@:13]([CH3:16])([CH:14]=[CH2:15])O[C@:8]1([CH3:17])[CH2:7][C@@H:6](O)[C@@:5]3([H])[C@:4]([CH3:19])([CH2:18]O[C:18001]([CH3:18002])=O)[CH2:3][C@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@:10]23[CH3:20]', '[H][C@]12CC[C@](C)(C=C)O[C@]1(C)C[C@@H](O)[C@@]3([H])[C@](C)(COC(C)=O)C[C@H](OC(C)=O)C[C@]23C', '[H][C@:57]12[CH2:15][CH2:36][C@:73]([CH3:28])([CH:148]=[CH2:110])O[C@:74]1([CH3:26])[CH2:51][C@@H:68](O)[C@@:51]3([H])[C@:38]([CH3:20])([CH2:72]O[C:9999]([CH3:9999])=O)[CH2:43][C@H:68](O[C:9999]([CH3:9999])=O)[CH2:46][C@:38]23[CH3:18]', '32 34 H 17.83 -10.01 H 16.58 -12.13 C:15 22.77 -7.53 C:18002 16.41 -16.67 C:2002 11.68 -6.92 C:16 20.30 -6.14 C:19 14.37 -12.95 C:17 19.09 -8.32 C:20 16.58 -8.28 O 18.19 -15.02 O 14.09 -6.94 O 17.83 -13.29 C:14 21.52 -6.85 C:12 19.09 -6.85 C:11 17.83 -7.57 C:18 16.30 -12.95 C:3 14.09 -11.17 C:1 15.32 -9.00 C:7 19.09 -11.17 O 15.88 -14.30 O 12.87 -9.04 O 20.30 -9.00 C:18001 16.83 -15.33 C:2001 12.87 -7.64 C:2 14.09 -9.73 C:6 17.83 -11.89 C:13 20.30 -7.57 C:9 17.83 -9.00 C:4 15.32 -11.89 C:8 19.09 -9.73 C:5 16.58 -11.17 C:10 16.58 -9.73 28 1 -2 31 2 -2 3 13 2 4 23 1 5 24 1 27 6 -1 29 7 -1 30 8 -1 32 9 -1 10 23 2 11 24 2 26 12 -1 27 13 -2 14 15 1 14 27 1 15 28 1 16 20 1 29 16 -2 17 25 1 17 29 1 18 25 1 18 32 1 19 26 1 19 30 1 20 23 1 21 24 1 25 21 -2 22 27 1 22 30 1 26 31 1 28 30 1 28 32 1 29 31 1 31 32 1', '32 34 H 17.83 -10.01 H 16.58 -12.13 C 22.77 -7.53 C 16.41 -16.67 C 11.68 -6.92 C 20.30 -6.14 C 14.37 -12.95 C 19.09 -8.32 C 16.58 -8.28 O 18.19 -15.02 O 14.09 -6.94 O 17.83 -13.29 C 21.52 -6.85 C 19.09 -6.85 C 17.83 -7.57 C 16.30 -12.95 C 14.09 -11.17 C 15.32 -9.00 C 19.09 -11.17 O 15.88 -14.30 O 12.87 -9.04 O 20.30 -9.00 C 16.83 -15.33 C 12.87 -7.64 C 14.09 -9.73 C 17.83 -11.89 C 20.30 -7.57 C 17.83 -9.00 C 15.32 -11.89 C 19.09 -9.73 C 16.58 -11.17 C 16.58 -9.73 28 1 -2 31 2 -2 3 13 2 4 23 1 5 24 1 27 6 -1 29 7 -1 30 8 -1 32 9 -1 10 23 2 11 24 2 26 12 -1 27 13 -2 14 15 1 14 27 1 15 28 1 16 20 1 29 16 -2 17 25 1 17 29 1 18 25 1 18 32 1 19 26 1 19 30 1 20 23 1 21 24 1 25 21 -2 22 27 1 22 30 1 26 31 1 28 30 1 28 32 1 29 31 1 31 32 1', '32 34 H 17.83 -10.01 H 16.58 -12.13 C:110 22.77 -7.53 C 16.41 -16.67 C 11.68 -6.92 C:28 20.30 -6.14 C:20 14.37 -12.95 C:26 19.09 -8.32 C:18 16.58 -8.28 O 18.19 -15.02 O 14.09 -6.94 O 17.83 -13.29 C:148 21.52 -6.85 C:36 19.09 -6.85 C:15 17.83 -7.57 C:72 16.30 -12.95 C:43 14.09 -11.17 C:46 15.32 -9.00 C:51 19.09 -11.17 O 15.88 -14.30 O 12.87 -9.04 O 20.30 -9.00 C 16.83 -15.33 C 12.87 -7.64 C:68 14.09 -9.73 C:68 17.83 -11.89 C:73 20.30 -7.57 C:57 17.83 -9.00 C:38 15.32 -11.89 C:74 19.09 -9.73 C:51 16.58 -11.17 C:38 16.58 -9.73 28 1 -2 31 2 -2 3 13 2 4 23 1 5 24 1 27 6 -1 29 7 -1 30 8 -1 32 9 -1 10 23 2 11 24 2 26 12 -1 27 13 -2 14 15 1 14 27 1 15 28 1 16 20 1 29 16 -2 17 25 1 17 29 1 18 25 1 18 32 1 19 26 1 19 30 1 20 23 1 21 24 1 25 21 -2 22 27 1 22 30 1 26 31 1 28 30 1 28 32 1 29 31 1 31 32 1', 'C24H38O6', 422.269, 'C', 'np98_1237_9a', 5111, '', '', '1', 55, NULL, NULL),
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(20399, 'Sugikurojin J', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]56[CH2:6][C@@H:7](OO[C:119](=O)[C@:104]2([CH3:118])[CH2:103][CH2:102][CH2:101][C@:110]3([CH3:120])[CH:109]1[CH2:111][CH2:112][C@:113]([CH3:117])([CH:115]=[CH2:116])[CH:114]=[C:108]1[C:107](=O)[CH2:106][C@@:105]23[H])[c:8]4[cH:14][c:13]([CH:15]([CH3:17])[CH3:16])[c:12](O)[cH:11][c:9]4[C@@:10]5([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]6([CH3:19])[CH3:18]', '[H][C@@]56C[C@@H](OOC(=O)[C@]2(C)CCC[C@]3(C)C1CC[C@](C)(C=C)C=C1C(=O)C[C@@]23[H])c4cc(C(C)C)c(O)cc4[C@@]5(C)CCC[C@@]6(C)C', '[H][C@@:43]56[CH2:33][C@@H:94](OO[C:175](=O)[C@:46]2([CH3:16])[CH2:37][CH2:18][CH2:38][C@:35]3([CH3:14])[CH:51]1[CH2:19][CH2:34][C@:39]([CH3:26])([CH:147]=[CH2:112])[CH:145]=[C:135]1[C:199](=O)[CH2:39][C@@:44]23[H])[c:146]4[cH:121][c:132]([CH:27]([CH3:22])[CH3:22])[c:149](O)[cH:114][c:142]4[C@@:41]5([CH3:21])[CH2:41][CH2:19][CH2:43][C@@:35]6([CH3:23])[CH3:33]', '47 52 H 10.68 -13.14 H 19.23 -11.86 C:116 26.23 -15.46 C:17 16.86 -8.61 C:16 15.63 -6.48 C:117 24.82 -15.46 C:19 8.41 -13.90 C:18 10.42 -14.01 C:118 18.00 -13.58 C:20 10.68 -9.32 C:120 21.63 -11.43 O 20.47 -16.37 O 16.80 -14.30 O 13.16 -6.52 C:115 25.52 -14.24 C:114 22.89 -14.97 C:14 14.35 -10.05 C:11 11.93 -8.61 C:2 8.22 -10.78 C:102 19.18 -10.05 C:111 22.89 -12.13 C:3 8.22 -12.23 C:112 24.12 -12.83 C:103 18.00 -10.78 C:1 9.45 -10.05 C:101 20.43 -10.74 C:106 19.23 -14.27 C:6 11.93 -12.92 O 15.56 -12.20 O 14.35 -12.92 C:107 20.47 -14.97 C:119 16.80 -12.89 C:108 21.67 -14.24 C:12 13.16 -7.94 C:13 14.35 -8.61 C:8 13.16 -10.78 C:9 11.93 -10.05 C:15 15.63 -7.94 C:7 13.16 -12.23 C:109 21.67 -12.83 C:113 24.12 -14.24 C:4 9.45 -12.92 C:5 10.68 -12.23 C:105 19.23 -12.86 C:104 18.00 -12.17 C:10 10.68 -10.78 C:110 20.43 -12.17 43 1 -2 44 2 -2 3 15 2 4 38 1 5 38 1 41 6 -1 42 7 -1 42 8 -2 45 9 -1 46 10 -1 47 11 -1 12 31 2 13 32 2 14 34 1 15 41 1 16 33 2 16 41 1 17 35 2 17 36 1 18 34 2 18 37 1 19 22 1 19 25 1 20 24 1 20 26 1 21 23 1 21 40 1 22 42 1 23 41 1 24 45 1 25 46 1 26 47 1 27 31 1 27 44 1 28 39 1 28 43 1 29 30 1 29 32 1 39 30 -2 31 33 1 32 45 1 33 40 1 34 35 1 35 38 1 36 37 2 36 39 1 37 46 1 40 47 1 42 43 1 43 46 1 44 45 1 44 47 1', '47 52 H 10.68 -13.14 H 19.23 -11.86 C 26.23 -15.46 C 16.86 -8.61 C 15.63 -6.48 C 24.82 -15.46 C 8.41 -13.90 C 10.42 -14.01 C 18.00 -13.58 C 10.68 -9.32 C 21.63 -11.43 O 20.47 -16.37 O 16.80 -14.30 O 13.16 -6.52 C 25.52 -14.24 C 22.89 -14.97 C 14.35 -10.05 C 11.93 -8.61 C 8.22 -10.78 C 19.18 -10.05 C 22.89 -12.13 C 8.22 -12.23 C 24.12 -12.83 C 18.00 -10.78 C 9.45 -10.05 C 20.43 -10.74 C 19.23 -14.27 C 11.93 -12.92 O 15.56 -12.20 O 14.35 -12.92 C 20.47 -14.97 C 16.80 -12.89 C 21.67 -14.24 C 13.16 -7.94 C 14.35 -8.61 C 13.16 -10.78 C 11.93 -10.05 C 15.63 -7.94 C 13.16 -12.23 C 21.67 -12.83 C 24.12 -14.24 C 9.45 -12.92 C 10.68 -12.23 C 19.23 -12.86 C 18.00 -12.17 C 10.68 -10.78 C 20.43 -12.17 43 1 -2 44 2 -2 3 15 2 4 38 1 5 38 1 41 6 -1 42 7 -1 42 8 -2 45 9 -1 46 10 -1 47 11 -1 12 31 2 13 32 2 14 34 1 15 41 1 16 33 2 16 41 1 17 35 2 17 36 1 18 34 2 18 37 1 19 22 1 19 25 1 20 24 1 20 26 1 21 23 1 21 40 1 22 42 1 23 41 1 24 45 1 25 46 1 26 47 1 27 31 1 27 44 1 28 39 1 28 43 1 29 30 1 29 32 1 39 30 -2 31 33 1 32 45 1 33 40 1 34 35 1 35 38 1 36 37 2 36 39 1 37 46 1 40 47 1 42 43 1 43 46 1 44 45 1 44 47 1', '47 52 H 10.68 -13.14 H 19.23 -11.86 C:112 26.23 -15.46 C:22 16.86 -8.61 C:22 15.63 -6.48 C:26 24.82 -15.46 C:23 8.41 -13.90 C:33 10.42 -14.01 C:16 18.00 -13.58 C:21 10.68 -9.32 C:14 21.63 -11.43 O 20.47 -16.37 O 16.80 -14.30 O 13.16 -6.52 C:147 25.52 -14.24 C:145 22.89 -14.97 C:121 14.35 -10.05 C:114 11.93 -8.61 C:19 8.22 -10.78 C:18 19.18 -10.05 C:19 22.89 -12.13 C:43 8.22 -12.23 C:34 24.12 -12.83 C:37 18.00 -10.78 C:41 9.45 -10.05 C:38 20.43 -10.74 C:39 19.23 -14.27 C:33 11.93 -12.92 O 15.56 -12.20 O 14.35 -12.92 C:199 20.47 -14.97 C:175 16.80 -12.89 C:135 21.67 -14.24 C:149 13.16 -7.94 C:132 14.35 -8.61 C:146 13.16 -10.78 C:142 11.93 -10.05 C:27 15.63 -7.94 C:94 13.16 -12.23 C:51 21.67 -12.83 C:39 24.12 -14.24 C:35 9.45 -12.92 C:43 10.68 -12.23 C:44 19.23 -12.86 C:46 18.00 -12.17 C:41 10.68 -10.78 C:35 20.43 -12.17 43 1 -2 44 2 -2 3 15 2 4 38 1 5 38 1 41 6 -1 42 7 -1 42 8 -2 45 9 -1 46 10 -1 47 11 -1 12 31 2 13 32 2 14 34 1 15 41 1 16 33 2 16 41 1 17 35 2 17 36 1 18 34 2 18 37 1 19 22 1 19 25 1 20 24 1 20 26 1 21 23 1 21 40 1 22 42 1 23 41 1 24 45 1 25 46 1 26 47 1 27 31 1 27 44 1 28 39 1 28 43 1 29 30 1 29 32 1 39 30 -2 31 33 1 32 45 1 33 40 1 34 35 1 35 38 1 36 37 2 36 39 1 37 46 1 40 47 1 42 43 1 43 46 1 44 45 1 44 47 1', 'C40H56O5', 616.441, 'C', 'cpb06_574_2', 5113, '', '', '1', 55, NULL, NULL),
(20400, '', '[4-isopropyl-1(S),3,3-trimethyl-3,6-dioxo-bicyclohexyl-1,4-dien-2(R)-yl]-acetic acid.', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:16][CH:15]([CH3:17])[c:13]2[cH:14][c:8](=O)[c:9]([C@@:10]1([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:18])([CH3:19])[C@@H:5]1[CH2:6][C:7](=O)O)[cH:11][c:12]2=O', 'CC(C)c2cc(=O)c([C@@]1(C)CCC[C@](C)(C)[C@@H]1CC(=O)O)cc2=O', '[CH3:22][CH:26]([CH3:21])[c:152]2[cH:133][c:188](=O)[c:154]([C@@:43]1([CH3:20])[CH2:36][CH2:19][CH2:41][C@:34]([CH3:33])([CH3:23])[C@@H:44]1[CH2:32][C:180](=O)O)[cH:135][c:188]2=O', '24 25 C:16 20.27 -7.21 C:17 21.49 -9.29 C:18 15.15 -14.61 C:19 13.19 -14.50 C:20 15.40 -10.00 O 17.86 -15.58 O 17.86 -7.25 O 17.86 -12.85 O 15.47 -15.61 C:14 19.01 -10.72 C:11 16.66 -9.29 C:2 13.00 -11.43 C:6 16.66 -13.53 C:3 13.00 -12.85 C:1 14.21 -10.72 C:7 16.66 -14.91 C:13 19.01 -9.29 C:9 16.66 -10.72 C:12 17.86 -8.64 C:8 17.86 -11.43 C:15 20.27 -8.64 C:5 15.40 -12.85 C:4 14.21 -13.53 C:10 15.40 -11.43 1 21 1 2 21 1 23 3 -2 23 4 -1 24 5 -1 6 16 2 7 19 2 8 20 2 9 16 1 10 17 2 10 20 1 11 18 2 11 19 1 12 14 1 12 15 1 13 16 1 22 13 -1 14 23 1 15 24 1 17 19 1 17 21 1 18 20 1 18 24 1 22 23 1 22 24 1', '24 25 C 20.27 -7.21 C 21.49 -9.29 C 15.15 -14.61 C 13.19 -14.50 C 15.40 -10.00 O 17.86 -15.58 O 17.86 -7.25 O 17.86 -12.85 O 15.47 -15.61 C 19.01 -10.72 C 16.66 -9.29 C 13.00 -11.43 C 16.66 -13.53 C 13.00 -12.85 C 14.21 -10.72 C 16.66 -14.91 C 19.01 -9.29 C 16.66 -10.72 C 17.86 -8.64 C 17.86 -11.43 C 20.27 -8.64 C 15.40 -12.85 C 14.21 -13.53 C 15.40 -11.43 1 21 1 2 21 1 23 3 -2 23 4 -1 24 5 -1 6 16 2 7 19 2 8 20 2 9 16 1 10 17 2 10 20 1 11 18 2 11 19 1 12 14 1 12 15 1 13 16 1 22 13 -1 14 23 1 15 24 1 17 19 1 17 21 1 18 20 1 18 24 1 22 23 1 22 24 1', '24 25 C:22 20.27 -7.21 C:21 21.49 -9.29 C:33 15.15 -14.61 C:23 13.19 -14.50 C:20 15.40 -10.00 O 17.86 -15.58 O 17.86 -7.25 O 17.86 -12.85 O 15.47 -15.61 C:133 19.01 -10.72 C:135 16.66 -9.29 C:19 13.00 -11.43 C:32 16.66 -13.53 C:41 13.00 -12.85 C:36 14.21 -10.72 C:180 16.66 -14.91 C:152 19.01 -9.29 C:154 16.66 -10.72 C:188 17.86 -8.64 C:188 17.86 -11.43 C:26 20.27 -8.64 C:44 15.40 -12.85 C:34 14.21 -13.53 C:43 15.40 -11.43 1 21 1 2 21 1 23 3 -2 23 4 -1 24 5 -1 6 16 2 7 19 2 8 20 2 9 16 1 10 17 2 10 20 1 11 18 2 11 19 1 12 14 1 12 15 1 13 16 1 22 13 -1 14 23 1 15 24 1 17 19 1 17 21 1 18 20 1 18 24 1 22 23 1 22 24 1', 'C20H28O4', 332.212, 'C', 'cpb06_574_3', 5113, '', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(20401, 'Specatolide C', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[CH3:15][C@@:4]2(O)[CH2:3][CH2:2][C:1](=O)[C@@:10]3([CH3:14])[CH2:9][C@@H:8](O)[C:7]1=[C:11]([CH2:13]O)[C:12](=O)O[C@@:6]1([CH2:5]2)O3', 'C[C@@]2(O)CCC(=O)[C@@]3(C)C[C@@H](O)C1=C(CO)C(=O)O[C@@]1(C2)O3', '[CH3:32][C@@:71]2(O)[CH2:36][CH2:41][C:215](=O)[C@@:83]3([CH3:26])[CH2:44][C@@H:65](O)[C:165]1=[C:126]([CH2:54]O)[C:171](=O)O[C@@:106]1([CH2:44]2)O3', '22 24 C:15 14.72 -12.19 C:14 17.99 -7.45 O 16.15 -10.27 O 17.99 -15.43 O 20.74 -14.99 O 20.90 -11.06 O 13.63 -11.31 C:13 20.45 -13.64 C:2 15.56 -8.64 C:3 14.49 -9.51 C:9 19.23 -9.44 C:5 16.41 -10.80 O 16.84 -13.21 O 17.99 -10.39 C:1 16.74 -9.44 C:12 17.99 -14.05 C:11 19.12 -13.21 C:7 18.67 -11.89 C:8 19.54 -10.78 C:4 14.93 -10.80 C:10 17.99 -8.83 C:6 17.29 -11.89 20 1 -1 21 2 -2 3 15 2 4 16 2 5 8 1 19 6 -1 20 7 -2 8 17 1 9 10 1 9 15 1 10 20 1 11 19 1 11 21 1 12 20 1 12 22 1 13 16 1 22 13 -1 14 21 1 14 22 1 15 21 1 16 17 1 17 18 2 18 19 1 18 22 1', '22 24 C 14.72 -12.19 C 17.99 -7.45 O 16.15 -10.27 O 17.99 -15.43 O 20.74 -14.99 O 20.90 -11.06 O 13.63 -11.31 C 20.45 -13.64 C 15.56 -8.64 C 14.49 -9.51 C 19.23 -9.44 C 16.41 -10.80 O 16.84 -13.21 O 17.99 -10.39 C 16.74 -9.44 C 17.99 -14.05 C 19.12 -13.21 C 18.67 -11.89 C 19.54 -10.78 C 14.93 -10.80 C 17.99 -8.83 C 17.29 -11.89 20 1 -1 21 2 -2 3 15 2 4 16 2 5 8 1 19 6 -1 20 7 -2 8 17 1 9 10 1 9 15 1 10 20 1 11 19 1 11 21 1 12 20 1 12 22 1 13 16 1 22 13 -1 14 21 1 14 22 1 15 21 1 16 17 1 17 18 2 18 19 1 18 22 1', '22 24 C:32 14.72 -12.19 C:26 17.99 -7.45 O 16.15 -10.27 O 17.99 -15.43 O 20.74 -14.99 O 20.90 -11.06 O 13.63 -11.31 C:54 20.45 -13.64 C:41 15.56 -8.64 C:36 14.49 -9.51 C:44 19.23 -9.44 C:44 16.41 -10.80 O 16.84 -13.21 O 17.99 -10.39 C:215 16.74 -9.44 C:171 17.99 -14.05 C:126 19.12 -13.21 C:165 18.67 -11.89 C:65 19.54 -10.78 C:71 14.93 -10.80 C:83 17.99 -8.83 C:106 17.29 -11.89 20 1 -1 21 2 -2 3 15 2 4 16 2 5 8 1 19 6 -1 20 7 -2 8 17 1 9 10 1 9 15 1 10 20 1 11 19 1 11 21 1 12 20 1 12 22 1 13 16 1 22 13 -1 14 21 1 14 22 1 15 21 1 16 17 1 17 18 2 18 19 1 18 22 1', 'C15H20O7', 312.156, 'C', 'cpb06_1599_1', 5114, '', '', '1', 55, NULL, NULL),
(20402, 'Spicatocadinanolide A', '', 'Terpenoids', 'Sesquiterpenoids', 'Amorphanes', '[CH3:13001]O[CH2:13][C:11]3=[C:7]1[C@@H:8](O[C:8001]([CH3:8002])=O)[CH2:9][C@@:10]([CH3:15])(O[C:10001]([CH3:10002])=O)[C@@:1]2(O)[CH2:2][CH2:3][C@@:4]([CH3:14])(O)[C@@H:5](O)[C@@:6]12O[C:12]3=O', 'COCC3=C1[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@@H](O)[C@@]12OC3=O', '[CH3:58]O[CH2:64][C:129]3=[C:160]1[C@@H:67](O[C:171]([CH3:23])=O)[CH2:35][C@@:86]([CH3:21])(O[C:172]([CH3:21])=O)[C@@:78]2(O)[CH2:31][CH2:37][C@@:74]([CH3:20])(O)[C@@H:76](O)[C@@:93]12O[C:174]3=O', '30 32 C:13001 18.09 -16.50 C:8002 22.25 -11.52 C:10002 20.17 -6.32 C:14 12.67 -11.98 C:15 16.68 -7.50 O 21.03 -9.45 O 20.14 -8.72 O 15.20 -14.37 O 14.85 -10.21 O 12.20 -10.67 O 16.09 -8.27 C:3 13.60 -9.45 C:2 14.85 -8.72 C:13 17.85 -14.11 C:9 18.60 -9.45 O 17.28 -15.37 O 19.83 -11.56 O 18.09 -7.50 O 15.17 -12.20 C:8001 21.03 -10.84 C:10001 19.46 -7.50 C:12 15.83 -13.12 C:11 17.04 -12.98 C:7 17.36 -11.61 C:8 18.60 -10.88 C:5 14.85 -11.61 C:4 13.60 -10.88 C:10 17.36 -8.72 C:1 16.09 -9.45 C:6 16.09 -10.88 1 16 1 2 20 1 3 21 1 27 4 -1 28 5 -1 6 20 2 7 21 2 8 22 2 26 9 -1 27 10 -2 29 11 -1 12 13 1 12 27 1 13 29 1 14 16 1 14 23 1 15 25 1 15 28 1 17 20 1 25 17 -2 18 21 1 28 18 -2 19 22 1 30 19 -1 22 23 1 23 24 2 24 25 1 24 30 1 26 27 1 26 30 1 28 29 1 29 30 1', '30 32 C 18.09 -16.50 C 22.25 -11.52 C 20.17 -6.32 C 12.67 -11.98 C 16.68 -7.50 O 21.03 -9.45 O 20.14 -8.72 O 15.20 -14.37 O 14.85 -10.21 O 12.20 -10.67 O 16.09 -8.27 C 13.60 -9.45 C 14.85 -8.72 C 17.85 -14.11 C 18.60 -9.45 O 17.28 -15.37 O 19.83 -11.56 O 18.09 -7.50 O 15.17 -12.20 C 21.03 -10.84 C 19.46 -7.50 C 15.83 -13.12 C 17.04 -12.98 C 17.36 -11.61 C 18.60 -10.88 C 14.85 -11.61 C 13.60 -10.88 C 17.36 -8.72 C 16.09 -9.45 C 16.09 -10.88 1 16 1 2 20 1 3 21 1 27 4 -1 28 5 -1 6 20 2 7 21 2 8 22 2 26 9 -1 27 10 -2 29 11 -1 12 13 1 12 27 1 13 29 1 14 16 1 14 23 1 15 25 1 15 28 1 17 20 1 25 17 -2 18 21 1 28 18 -2 19 22 1 30 19 -1 22 23 1 23 24 2 24 25 1 24 30 1 26 27 1 26 30 1 28 29 1 29 30 1', '30 32 C:58 18.09 -16.50 C:23 22.25 -11.52 C:21 20.17 -6.32 C:20 12.67 -11.98 C:21 16.68 -7.50 O 21.03 -9.45 O 20.14 -8.72 O 15.20 -14.37 O 14.85 -10.21 O 12.20 -10.67 O 16.09 -8.27 C:37 13.60 -9.45 C:31 14.85 -8.72 C:64 17.85 -14.11 C:35 18.60 -9.45 O 17.28 -15.37 O 19.83 -11.56 O 18.09 -7.50 O 15.17 -12.20 C:171 21.03 -10.84 C:172 19.46 -7.50 C:174 15.83 -13.12 C:129 17.04 -12.98 C:160 17.36 -11.61 C:67 18.60 -10.88 C:76 14.85 -11.61 C:74 13.60 -10.88 C:86 17.36 -8.72 C:78 16.09 -9.45 C:93 16.09 -10.88 1 16 1 2 20 1 3 21 1 27 4 -1 28 5 -1 6 20 2 7 21 2 8 22 2 26 9 -1 27 10 -2 29 11 -1 12 13 1 12 27 1 13 29 1 14 16 1 14 23 1 15 25 1 15 28 1 17 20 1 25 17 -2 18 21 1 28 18 -2 19 22 1 30 19 -1 22 23 1 23 24 2 24 25 1 24 30 1 26 27 1 26 30 1 28 29 1 29 30 1', 'C20H28O10', 428.208, 'C', 'cpb06_1599_2', 5114, '', '', '1', 55, NULL, NULL),
(20403, 'Pubinernoid A', '(4S*,6R*)-4-Hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]-non-1-en-3-one', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:9][C@:8]1([CH3:10])[CH2:1][C@H:2]2[CH2:3][C@:4]([CH3:11])(O)[C:5](=O)[CH:6]=[C:7]1O2', 'C[C@]1(C)C[C@H]2C[C@](C)(O)C(=O)C=C1O2', '[CH3:27][C@:36]1([CH3:31])[CH2:47][C@H:67]2[CH2:46][C@:87]([CH3:27])(O)[C:183](=O)[CH:113]=[C:172]1O2', '14 15 C:9 14.28 -10.40 C:10 14.82 -9.11 C:11 20.24 -11.38 O 18.46 -13.77 O 19.70 -12.67 C:6 16.59 -12.48 C:1 16.59 -9.30 C:3 18.85 -10.23 O 17.36 -10.79 C:5 17.91 -12.48 C:7 15.67 -11.55 C:2 17.91 -9.30 C:8 15.67 -10.23 C:4 18.85 -11.55 13 1 -2 13 2 -1 14 3 -1 4 10 2 14 5 -2 6 10 1 6 11 2 7 12 1 7 13 1 8 12 1 8 14 1 9 11 1 12 9 -1 10 14 1 11 13 1', '14 15 C 14.28 -10.40 C 14.82 -9.11 C 20.24 -11.38 O 18.46 -13.77 O 19.70 -12.67 C 16.59 -12.48 C 16.59 -9.30 C 18.85 -10.23 O 17.36 -10.79 C 17.91 -12.48 C 15.67 -11.55 C 17.91 -9.30 C 15.67 -10.23 C 18.85 -11.55 13 1 -2 13 2 -1 14 3 -1 4 10 2 14 5 -2 6 10 1 6 11 2 7 12 1 7 13 1 8 12 1 8 14 1 9 11 1 12 9 -1 10 14 1 11 13 1', '14 15 C:27 14.28 -10.40 C:31 14.82 -9.11 C:27 20.24 -11.38 O 18.46 -13.77 O 19.70 -12.67 C:113 16.59 -12.48 C:47 16.59 -9.30 C:46 18.85 -10.23 O 17.36 -10.79 C:183 17.91 -12.48 C:172 15.67 -11.55 C:67 17.91 -9.30 C:36 15.67 -10.23 C:87 18.85 -11.55 13 1 -2 13 2 -1 14 3 -1 4 10 2 14 5 -2 6 10 1 6 11 2 7 12 1 7 13 1 8 12 1 8 14 1 9 11 1 12 9 -1 10 14 1 11 13 1', 'C11H16O3', 196.116, 'C', 'hca06_1169_1', 5115, '', '', '1', 55, NULL, NULL),
(20404, 'Pubinernoid B', '(1R*,3aS*,4S*,7S*)-4,7-Epoxy-1,2,3,3a,4,5,6,7-octahydro-1,4-dimethyl-7-(1-methylethyl)azulen-1-ol', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:1]12[CH2:2][CH2:3][C@@:4]([CH3:15])(O)[C:5]1=[CH:6][C@:7]3([CH:11]([CH3:12])[CH3:13])[CH2:8][CH2:9][C@@:10]2([CH3:14])O3', '[H][C@]12CC[C@@](C)(O)C1=C[C@]3(C(C)C)CC[C@@]2(C)O3', '[H][C@:52]12[CH2:25][CH2:40][C@@:76]([CH3:29])(O)[C:152]1=[CH:123][C@:84]3([CH:35]([CH3:17])[CH3:18])[CH2:37][CH2:40][C@@:79]2([CH3:23])O3', '18 20 H 17.00 -8.94 C:12 18.56 -14.83 C:13 20.72 -13.68 C:15 14.81 -12.73 C:14 18.03 -8.01 O 13.73 -11.87 C:6 17.34 -12.47 C:3 14.55 -10.07 C:2 15.65 -9.22 C:9 19.29 -10.00 C:8 19.61 -11.36 O 18.03 -11.10 C:5 16.48 -11.36 C:11 19.34 -13.68 C:4 15.01 -11.36 C:1 16.80 -10.00 C:10 18.03 -9.39 C:7 18.74 -12.47 16 1 -1 2 14 1 3 14 1 15 4 -1 17 5 -2 15 6 -2 7 13 2 7 18 1 8 9 1 8 15 1 9 16 1 10 11 1 10 17 1 11 18 1 12 17 1 12 18 1 13 15 1 13 16 1 18 14 -2 16 17 1', '18 20 H 17.00 -8.94 C 18.56 -14.83 C 20.72 -13.68 C 14.81 -12.73 C 18.03 -8.01 O 13.73 -11.87 C 17.34 -12.47 C 14.55 -10.07 C 15.65 -9.22 C 19.29 -10.00 C 19.61 -11.36 O 18.03 -11.10 C 16.48 -11.36 C 19.34 -13.68 C 15.01 -11.36 C 16.80 -10.00 C 18.03 -9.39 C 18.74 -12.47 16 1 -1 2 14 1 3 14 1 15 4 -1 17 5 -2 15 6 -2 7 13 2 7 18 1 8 9 1 8 15 1 9 16 1 10 11 1 10 17 1 11 18 1 12 17 1 12 18 1 13 15 1 13 16 1 18 14 -2 16 17 1', '18 20 H 17.00 -8.94 C:17 18.56 -14.83 C:18 20.72 -13.68 C:29 14.81 -12.73 C:23 18.03 -8.01 O 13.73 -11.87 C:123 17.34 -12.47 C:40 14.55 -10.07 C:25 15.65 -9.22 C:40 19.29 -10.00 C:37 19.61 -11.36 O 18.03 -11.10 C:152 16.48 -11.36 C:35 19.34 -13.68 C:76 15.01 -11.36 C:52 16.80 -10.00 C:79 18.03 -9.39 C:84 18.74 -12.47 16 1 -1 2 14 1 3 14 1 15 4 -1 17 5 -2 15 6 -2 7 13 2 7 18 1 8 9 1 8 15 1 9 16 1 10 11 1 10 17 1 11 18 1 12 17 1 12 18 1 13 15 1 13 16 1 18 14 -2 16 17 1', 'C15H24O2', 236.167, 'C', 'hca06_1169_2', 5115, '', '', '1', 55, NULL, NULL),
(20405, 'Pubinernoid C', '(1R*,4R*,4aS*,8aS*)-1,3,4,5,6,8a-Hexahydro-1-(1-hydroxy-1-methylethyl)-4,7-dimethylnaphthalen-4a(2H)-ol', 'Terpenoids', 'Sesquiterpenoids', 'Amorphanes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:14])[CH2:3][CH2:2][C@:1]1(O)[C@H:10]([CH3:15])[CH2:9][CH2:8][C@H:7]2[C:11]([CH3:13])([CH3:12])O', '[H][C@@]12C=C(C)CC[C@]1(O)[C@H](C)CC[C@H]2C(C)(C)O', '[H][C@@:48]12[CH:123]=[C:136]([CH3:23])[CH2:27][CH2:22][C@:73]1(O)[C@H:42]([CH3:15])[CH2:31][CH2:29][C@H:55]2[C:74]([CH3:30])([CH3:25])O', '18 19 H 17.87 -12.42 C:14 14.16 -12.11 C:15 19.11 -7.84 C:13 20.34 -14.26 C:12 17.87 -14.26 O 19.11 -14.95 O 17.87 -8.60 C:5 16.64 -12.11 C:3 15.40 -9.98 C:9 20.34 -9.98 C:8 20.34 -11.39 C:2 16.64 -9.27 C:4 15.40 -11.39 C:10 19.11 -9.27 C:7 19.11 -12.11 C:11 19.11 -13.55 C:6 17.87 -11.39 C:1 17.87 -9.98 17 1 -1 2 13 1 14 3 -2 4 16 1 5 16 1 6 16 1 18 7 -1 8 13 2 8 17 1 9 12 1 9 13 1 10 11 1 10 14 1 11 15 1 12 18 1 14 18 1 15 16 -1 15 17 1 17 18 1', '18 19 H 17.87 -12.42 C 14.16 -12.11 C 19.11 -7.84 C 20.34 -14.26 C 17.87 -14.26 O 19.11 -14.95 O 17.87 -8.60 C 16.64 -12.11 C 15.40 -9.98 C 20.34 -9.98 C 20.34 -11.39 C 16.64 -9.27 C 15.40 -11.39 C 19.11 -9.27 C 19.11 -12.11 C 19.11 -13.55 C 17.87 -11.39 C 17.87 -9.98 17 1 -1 2 13 1 14 3 -2 4 16 1 5 16 1 6 16 1 18 7 -1 8 13 2 8 17 1 9 12 1 9 13 1 10 11 1 10 14 1 11 15 1 12 18 1 14 18 1 15 16 -1 15 17 1 17 18 1', '18 19 H 17.87 -12.42 C:23 14.16 -12.11 C:15 19.11 -7.84 C:30 20.34 -14.26 C:25 17.87 -14.26 O 19.11 -14.95 O 17.87 -8.60 C:123 16.64 -12.11 C:27 15.40 -9.98 C:31 20.34 -9.98 C:29 20.34 -11.39 C:22 16.64 -9.27 C:136 15.40 -11.39 C:42 19.11 -9.27 C:55 19.11 -12.11 C:74 19.11 -13.55 C:48 17.87 -11.39 C:73 17.87 -9.98 17 1 -1 2 13 1 14 3 -2 4 16 1 5 16 1 6 16 1 18 7 -1 8 13 2 8 17 1 9 12 1 9 13 1 10 11 1 10 14 1 11 15 1 12 18 1 14 18 1 15 16 -1 15 17 1 17 18 1', 'C15H26O2', 238.167, 'C', 'hca06_1169_3', 5115, '', '', '1', 55, NULL, NULL),
(20406, 'Eupatorone', '(4S,4aR,6R)-1-Acetyl-6-(acetyloxy)-4,4a,5,6-tetrahydro-4,7-dimethylnaphthalen-2(3H)-one', 'Terpenoids', 'Sesquiterpenoids', 'Cadinanes', '[H][C@:1]12[CH2:2][C@@H:3](O[C:3001]([CH3:3002])=O)[C:4]([CH3:14])=[CH:5][C:6]1=[C:7]([C:11]([CH3:12])=O)[C:8](=O)[CH2:9][C@@H:10]2[CH3:15]', '[H][C@]12C[C@@H](OC(C)=O)C(C)=CC1=C(C(C)=O)C(=O)C[C@@H]2C', '[H][C@:41]12[CH2:33][C@@H:71](O[C:170]([CH3:21])=O)[C:151]([CH3:20])=[CH:124][C:152]1=[C:136]([C:204]([CH3:32])=O)[C:197](=O)[CH2:46][C@@H:34]2[CH3:19]', '21 22 H 18.46 -9.27 C:3002 12.40 -9.68 C:12 18.46 -14.63 C:14 14.75 -12.49 C:15 19.70 -8.20 O 13.62 -11.74 O 20.93 -14.63 O 22.14 -12.45 C:5 17.24 -12.49 C:9 20.93 -10.36 C:2 17.24 -9.63 O 14.80 -9.68 C:3001 13.62 -10.36 C:11 19.70 -13.92 C:4 16.00 -11.75 C:8 20.93 -11.74 C:6 18.46 -11.74 C:7 19.70 -12.49 C:10 19.70 -9.63 C:3 16.00 -10.36 C:1 18.46 -10.36 21 1 -1 2 13 1 3 14 1 4 15 1 19 5 -1 6 13 2 7 14 2 8 16 2 9 15 2 9 17 1 10 16 1 10 19 1 11 20 1 11 21 1 12 13 1 20 12 -2 14 18 1 15 20 1 16 18 1 17 18 2 17 21 1 19 21 1', '21 22 H 18.46 -9.27 C 12.40 -9.68 C 18.46 -14.63 C 14.75 -12.49 C 19.70 -8.20 O 13.62 -11.74 O 20.93 -14.63 O 22.14 -12.45 C 17.24 -12.49 C 20.93 -10.36 C 17.24 -9.63 O 14.80 -9.68 C 13.62 -10.36 C 19.70 -13.92 C 16.00 -11.75 C 20.93 -11.74 C 18.46 -11.74 C 19.70 -12.49 C 19.70 -9.63 C 16.00 -10.36 C 18.46 -10.36 21 1 -1 2 13 1 3 14 1 4 15 1 19 5 -1 6 13 2 7 14 2 8 16 2 9 15 2 9 17 1 10 16 1 10 19 1 11 20 1 11 21 1 12 13 1 20 12 -2 14 18 1 15 20 1 16 18 1 17 18 2 17 21 1 19 21 1', '21 22 H 18.46 -9.27 C:21 12.40 -9.68 C:32 18.46 -14.63 C:20 14.75 -12.49 C:19 19.70 -8.20 O 13.62 -11.74 O 20.93 -14.63 O 22.14 -12.45 C:124 17.24 -12.49 C:46 20.93 -10.36 C:33 17.24 -9.63 O 14.80 -9.68 C:170 13.62 -10.36 C:204 19.70 -13.92 C:151 16.00 -11.75 C:197 20.93 -11.74 C:152 18.46 -11.74 C:136 19.70 -12.49 C:34 19.70 -9.63 C:71 16.00 -10.36 C:41 18.46 -10.36 21 1 -1 2 13 1 3 14 1 4 15 1 19 5 -1 6 13 2 7 14 2 8 16 2 9 15 2 9 17 1 10 16 1 10 19 1 11 20 1 11 21 1 12 13 1 20 12 -2 14 18 1 15 20 1 16 18 1 17 18 2 17 21 1 19 21 1', 'C16H20O4', 276.177, 'C', 'hca06_3104_1', 5116, '', '10', '1', 55, NULL, NULL),
(20407, '', '2-Deoxo-2-(acetyloxy)-9-oxoageraphorone', 'Terpenoids', 'Sesquiterpenoids', 'Amorphanes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:14])[C@H:3](O[C:3001]([CH3:3002])=O)[CH2:2][C@:1]1([H])[C@@H:10]([CH3:15])[CH2:9][C:8](=O)[C@@H:7]2[CH:11]([CH3:12])[CH3:13]', '[H][C@@]12C=C(C)[C@H](OC(C)=O)C[C@]1([H])[C@@H](C)CC(=O)[C@@H]2C(C)C', '[H][C@@:42]12[CH:130]=[C:132]([CH3:20])[C@H:69](O[C:171]([CH3:21])=O)[CH2:31][C@:35]1([H])[C@@H:32]([CH3:20])[CH2:46][C:214](=O)[C@@H:64]2[CH:28]([CH3:20])[CH3:21]', '22 23 H 18.45 -12.78 H 18.45 -9.27 C:3002 12.33 -9.68 C:14 14.71 -12.53 C:12 18.45 -14.70 C:13 20.95 -14.70 C:15 19.71 -8.19 O 13.56 -11.77 O 22.18 -12.49 C:5 17.23 -12.53 C:9 20.95 -10.37 C:2 17.23 -9.63 O 14.76 -9.68 C:3001 13.56 -10.37 C:4 15.97 -11.77 C:8 20.95 -11.77 C:11 19.71 -13.98 C:10 19.71 -9.63 C:3 15.97 -10.37 C:7 19.71 -12.53 C:6 18.45 -11.77 C:1 18.45 -10.37 21 1 -1 22 2 -1 3 14 1 4 15 1 5 17 1 6 17 1 18 7 -1 8 14 2 9 16 2 10 15 2 10 21 1 11 16 1 11 18 1 12 19 1 12 22 1 13 14 1 19 13 -2 15 19 1 16 20 1 20 17 -2 18 22 1 20 21 1 21 22 1', '22 23 H 18.45 -12.78 H 18.45 -9.27 C 12.33 -9.68 C 14.71 -12.53 C 18.45 -14.70 C 20.95 -14.70 C 19.71 -8.19 O 13.56 -11.77 O 22.18 -12.49 C 17.23 -12.53 C 20.95 -10.37 C 17.23 -9.63 O 14.76 -9.68 C 13.56 -10.37 C 15.97 -11.77 C 20.95 -11.77 C 19.71 -13.98 C 19.71 -9.63 C 15.97 -10.37 C 19.71 -12.53 C 18.45 -11.77 C 18.45 -10.37 21 1 -1 22 2 -1 3 14 1 4 15 1 5 17 1 6 17 1 18 7 -1 8 14 2 9 16 2 10 15 2 10 21 1 11 16 1 11 18 1 12 19 1 12 22 1 13 14 1 19 13 -2 15 19 1 16 20 1 20 17 -2 18 22 1 20 21 1 21 22 1', '22 23 H 18.45 -12.78 H 18.45 -9.27 C:21 12.33 -9.68 C:20 14.71 -12.53 C:20 18.45 -14.70 C:21 20.95 -14.70 C:20 19.71 -8.19 O 13.56 -11.77 O 22.18 -12.49 C:130 17.23 -12.53 C:46 20.95 -10.37 C:31 17.23 -9.63 O 14.76 -9.68 C:171 13.56 -10.37 C:132 15.97 -11.77 C:214 20.95 -11.77 C:28 19.71 -13.98 C:32 19.71 -9.63 C:69 15.97 -10.37 C:64 19.71 -12.53 C:42 18.45 -11.77 C:35 18.45 -10.37 21 1 -1 22 2 -1 3 14 1 4 15 1 5 17 1 6 17 1 18 7 -1 8 14 2 9 16 2 10 15 2 10 21 1 11 16 1 11 18 1 12 19 1 12 22 1 13 14 1 19 13 -2 15 19 1 16 20 1 20 17 -2 18 22 1 20 21 1 21 22 1', 'C17H26O3', 278.196, 'C', 'hca06_3104_2', 5116, '', '10', '1', 55, NULL, NULL),
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(20418, '', '(7S, 9S, 10S)-3,9,12-trihydroxycalamenene', 'Terpenoids', 'Sesquiterpenoids', 'Calamenenes', '[CH3:14][c:4]1[cH:5][c:6]2[c:1]([cH:2][c:3]1O)[C@@H:10]([CH3:15])[C@@H:9](O)[CH2:8][C@H:7]2[CH:11]([CH3:13])[CH2:12]O', 'Cc1cc2c(cc1O)[C@@H](C)[C@@H](O)C[C@H]2C(C)CO', '[CH3:17][c:122]1[cH:128][c:127]2[c:141]([cH:115][c:153]1O)[C@@H:40]([CH3:16])[C@@H:68](O)[CH2:25][C@H:37]2[CH:38]([CH3:11])[CH2:64]O', '18 19 C:14 13.62 -12.49 C:13 19.72 -14.61 C:15 18.50 -8.27 O 16.08 -13.93 O 13.67 -9.71 O 20.91 -9.71 C:5 16.08 -12.49 C:2 16.08 -9.71 C:12 17.29 -14.61 C:8 19.72 -11.78 C:4 14.85 -11.78 C:3 14.85 -10.39 C:1 17.29 -10.39 C:6 17.29 -11.78 C:11 18.50 -13.93 C:9 19.72 -10.39 C:10 18.50 -9.71 C:7 18.50 -12.49 1 11 1 2 15 1 17 3 -1 4 9 1 5 12 1 16 6 -1 7 11 2 7 14 1 8 12 2 8 13 1 9 15 1 10 16 1 10 18 1 11 12 1 13 14 2 13 17 1 14 18 1 18 15 -1 16 17 1', '18 19 C 13.62 -12.49 C 19.72 -14.61 C 18.50 -8.27 O 16.08 -13.93 O 13.67 -9.71 O 20.91 -9.71 C 16.08 -12.49 C 16.08 -9.71 C 17.29 -14.61 C 19.72 -11.78 C 14.85 -11.78 C 14.85 -10.39 C 17.29 -10.39 C 17.29 -11.78 C 18.50 -13.93 C 19.72 -10.39 C 18.50 -9.71 C 18.50 -12.49 1 11 1 2 15 1 17 3 -1 4 9 1 5 12 1 16 6 -1 7 11 2 7 14 1 8 12 2 8 13 1 9 15 1 10 16 1 10 18 1 11 12 1 13 14 2 13 17 1 14 18 1 18 15 -1 16 17 1', '18 19 C:17 13.62 -12.49 C:11 19.72 -14.61 C:16 18.50 -8.27 O 16.08 -13.93 O 13.67 -9.71 O 20.91 -9.71 C:128 16.08 -12.49 C:115 16.08 -9.71 C:64 17.29 -14.61 C:25 19.72 -11.78 C:122 14.85 -11.78 C:153 14.85 -10.39 C:141 17.29 -10.39 C:127 17.29 -11.78 C:38 18.50 -13.93 C:68 19.72 -10.39 C:40 18.50 -9.71 C:37 18.50 -12.49 1 11 1 2 15 1 17 3 -1 4 9 1 5 12 1 16 6 -1 7 11 2 7 14 1 8 12 2 8 13 1 9 15 1 10 16 1 10 18 1 11 12 1 13 14 2 13 17 1 14 18 1 18 15 -1 16 17 1', 'C15H22O3', 250.159, '', 'ph67_1964_1', 5121, 'Solvent not indicated', '', '1', 55, NULL, NULL),
(20419, '', '(7S,9R, 10S)-3,9,12-trihydroxycalamenene', 'Terpenoids', 'Sesquiterpenoids', 'Calamenenes', '[CH3:14][c:4]1[cH:5][c:6]2[c:1]([cH:2][c:3]1O)[C@@H:10]([CH3:15])[C@H:9](O)[CH2:8][C@H:7]2[CH:11]([CH3:13])[CH2:12]O', 'Cc1cc2c(cc1O)[C@@H](C)[C@H](O)C[C@H]2C(C)CO', '[CH3:22][c:121]1[cH:129][c:128]2[c:139]([cH:114][c:153]1O)[C@@H:41]([CH3:16])[C@H:69](O)[CH2:28][C@H:34]2[CH:39]([CH3:13])[CH2:65]O', '18 19 C:14 13.62 -12.49 C:13 19.72 -14.61 C:15 18.50 -8.27 O 16.08 -13.93 O 13.67 -9.71 O 20.91 -9.71 C:5 16.08 -12.49 C:2 16.08 -9.71 C:12 17.29 -14.61 C:8 19.72 -11.78 C:4 14.85 -11.78 C:3 14.85 -10.39 C:1 17.29 -10.39 C:6 17.29 -11.78 C:11 18.50 -13.93 C:9 19.72 -10.39 C:10 18.50 -9.71 C:7 18.50 -12.49 1 11 1 2 15 1 17 3 -1 4 9 1 5 12 1 16 6 -2 7 11 2 7 14 1 8 12 2 8 13 1 9 15 1 10 16 1 10 18 1 11 12 1 13 14 2 13 17 1 14 18 1 18 15 -1 16 17 1', '18 19 C 13.62 -12.49 C 19.72 -14.61 C 18.50 -8.27 O 16.08 -13.93 O 13.67 -9.71 O 20.91 -9.71 C 16.08 -12.49 C 16.08 -9.71 C 17.29 -14.61 C 19.72 -11.78 C 14.85 -11.78 C 14.85 -10.39 C 17.29 -10.39 C 17.29 -11.78 C 18.50 -13.93 C 19.72 -10.39 C 18.50 -9.71 C 18.50 -12.49 1 11 1 2 15 1 17 3 -1 4 9 1 5 12 1 16 6 -2 7 11 2 7 14 1 8 12 2 8 13 1 9 15 1 10 16 1 10 18 1 11 12 1 13 14 2 13 17 1 14 18 1 18 15 -1 16 17 1', '18 19 C:22 13.62 -12.49 C:13 19.72 -14.61 C:16 18.50 -8.27 O 16.08 -13.93 O 13.67 -9.71 O 20.91 -9.71 C:129 16.08 -12.49 C:114 16.08 -9.71 C:65 17.29 -14.61 C:28 19.72 -11.78 C:121 14.85 -11.78 C:153 14.85 -10.39 C:139 17.29 -10.39 C:128 17.29 -11.78 C:39 18.50 -13.93 C:69 19.72 -10.39 C:41 18.50 -9.71 C:34 18.50 -12.49 1 11 1 2 15 1 17 3 -1 4 9 1 5 12 1 16 6 -2 7 11 2 7 14 1 8 12 2 8 13 1 9 15 1 10 16 1 10 18 1 11 12 1 13 14 2 13 17 1 14 18 1 18 15 -1 16 17 1', 'C15H22O3', 250.159, '', 'ph67_1964_2', 5121, 'Solvent not indicated', '', '1', 55, NULL, NULL);
