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
(7606, 'Cyperusol C', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][C@H:7]([C:11](=[CH2:12])[CH3:13])[CH2:8][CH2:9][C@@:10]1([CH3:14])[C@H:1](O)[CH2:2][CH2:3][C@@:4]2([CH3:15])O', '[H][C@@]12C[C@H](C(=C)C)CC[C@@]1(C)[C@H](O)CC[C@@]2(C)O', '[H][C@@:53]12[CH2:26][C@H:46]([C:150](=[CH2:108])[CH3:21])[CH2:26][CH2:41][C@@:39]1([CH3:13])[C@H:79](O)[CH2:29][CH2:41][C@@:72]2([CH3:23])O', '18 19 H 14.35 -12.85 C:12 19.27 -11.86 C:13 18.05 -13.95 C:15 13.83 -13.76 C:14 14.35 -8.98 O 13.13 -8.29 O 12.43 -13.77 C:2 11.88 -10.41 C:8 16.83 -10.41 C:3 11.88 -11.84 C:9 15.58 -9.69 C:6 15.58 -12.55 C:11 18.05 -12.55 C:1 13.12 -9.69 C:7 16.83 -11.84 C:4 13.12 -12.55 C:5 14.35 -11.84 C:10 14.35 -10.41 17 1 -2 2 13 2 3 13 1 16 4 -1 18 5 -1 14 6 -1 16 7 -2 8 10 1 8 14 1 9 11 1 9 15 1 10 16 1 11 18 1 12 15 1 12 17 1 15 13 -1 14 18 1 16 17 1 17 18 1', '18 19 H 14.35 -12.85 C 19.27 -11.86 C 18.05 -13.95 C 13.83 -13.76 C 14.35 -8.98 O 13.13 -8.29 O 12.43 -13.77 C 11.88 -10.41 C 16.83 -10.41 C 11.88 -11.84 C 15.58 -9.69 C 15.58 -12.55 C 18.05 -12.55 C 13.12 -9.69 C 16.83 -11.84 C 13.12 -12.55 C 14.35 -11.84 C 14.35 -10.41 17 1 -2 2 13 2 3 13 1 16 4 -1 18 5 -1 14 6 -1 16 7 -2 8 10 1 8 14 1 9 11 1 9 15 1 10 16 1 11 18 1 12 15 1 12 17 1 15 13 -1 14 18 1 16 17 1 17 18 1', '18 19 H 14.35 -12.85 C:108 19.27 -11.86 C:21 18.05 -13.95 C:23 13.83 -13.76 C:13 14.35 -8.98 O 13.13 -8.29 O 12.43 -13.77 C:29 11.88 -10.41 C:26 16.83 -10.41 C:41 11.88 -11.84 C:41 15.58 -9.69 C:26 15.58 -12.55 C:150 18.05 -12.55 C:79 13.12 -9.69 C:46 16.83 -11.84 C:72 13.12 -12.55 C:53 14.35 -11.84 C:39 14.35 -10.41 17 1 -2 2 13 2 3 13 1 16 4 -1 18 5 -1 14 6 -1 16 7 -2 8 10 1 8 14 1 9 11 1 9 15 1 10 16 1 11 18 1 12 15 1 12 17 1 15 13 -1 14 18 1 16 17 1 17 18 1', 'C15H26O2', 238.167, 'C', 'np04_569_5', 2480, '', '', '1', 35, NULL, NULL),
(7607, 'Cyperusol D', '', 'Terpenoids', 'Sesquiterpenoids', 'Cadinanes', '[H][C@@:6]12[C:5](=O)[C@@:4]([CH3:15])(O)[CH2:3][CH2:2][C@@:1]1(O)[C@H:10]([CH3:14])[CH2:9][CH2:8][C@H:7]2[C:11](=[CH2:12])[CH3:13]', '[H][C@@]12C(=O)[C@@](C)(O)CC[C@@]1(O)[C@H](C)CC[C@H]2C(=C)C', '[H][C@@:56]12[C:212](=O)[C@@:75]([CH3:25])(O)[CH2:38][CH2:33][C@@:79]1(O)[C@H:42]([CH3:16])[CH2:31][CH2:34][C@H:39]2[C:151](=[CH2:108])[CH3:23]', '19 20 H 16.23 -12.51 C:12 18.71 -14.34 C:13 16.23 -14.34 C:14 17.46 -7.91 C:15 13.05 -12.67 O 15.01 -13.59 O 12.38 -11.47 O 16.23 -8.67 C:9 18.71 -10.05 C:8 18.71 -11.47 C:3 13.77 -10.05 C:2 15.00 -9.35 C:11 17.47 -13.63 C:5 15.00 -12.20 C:10 17.47 -9.35 C:7 17.47 -12.20 C:4 13.77 -11.47 C:6 16.23 -11.47 C:1 16.23 -10.05 18 1 -1 2 13 2 3 13 1 15 4 -2 17 5 -2 6 14 2 17 7 -1 19 8 -2 9 10 1 9 15 1 10 16 1 11 12 1 11 17 1 12 19 1 16 13 -1 14 17 1 14 18 1 15 19 1 16 18 1 18 19 1', '19 20 H 16.23 -12.51 C 18.71 -14.34 C 16.23 -14.34 C 17.46 -7.91 C 13.05 -12.67 O 15.01 -13.59 O 12.38 -11.47 O 16.23 -8.67 C 18.71 -10.05 C 18.71 -11.47 C 13.77 -10.05 C 15.00 -9.35 C 17.47 -13.63 C 15.00 -12.20 C 17.47 -9.35 C 17.47 -12.20 C 13.77 -11.47 C 16.23 -11.47 C 16.23 -10.05 18 1 -1 2 13 2 3 13 1 15 4 -2 17 5 -2 6 14 2 17 7 -1 19 8 -2 9 10 1 9 15 1 10 16 1 11 12 1 11 17 1 12 19 1 16 13 -1 14 17 1 14 18 1 15 19 1 16 18 1 18 19 1', '19 20 H 16.23 -12.51 C:108 18.71 -14.34 C:23 16.23 -14.34 C:16 17.46 -7.91 C:25 13.05 -12.67 O 15.01 -13.59 O 12.38 -11.47 O 16.23 -8.67 C:31 18.71 -10.05 C:34 18.71 -11.47 C:38 13.77 -10.05 C:33 15.00 -9.35 C:151 17.47 -13.63 C:212 15.00 -12.20 C:42 17.47 -9.35 C:39 17.47 -12.20 C:75 13.77 -11.47 C:56 16.23 -11.47 C:79 16.23 -10.05 18 1 -1 2 13 2 3 13 1 15 4 -2 17 5 -2 6 14 2 17 7 -1 19 8 -2 9 10 1 9 15 1 10 16 1 11 12 1 11 17 1 12 19 1 16 13 -1 14 17 1 14 18 1 15 19 1 16 18 1 18 19 1', 'C15H24O3', 252.167, 'P', 'np04_569_6', 2480, '', '', '1', 35, NULL, NULL),
(7608, 'Cyperusol D', '', 'Terpenoids', 'Sesquiterpenoids', 'Cadinanes', '[H][C@@:6]12[C:5](=O)[C@@:4]([CH3:15])(O)[CH2:3][CH2:2][C@@:1]1(O)[C@H:10]([CH3:14])[CH2:9][CH2:8][C@H:7]2[C:11](=[CH2:12])[CH3:13]', '[H][C@@]12C(=O)[C@@](C)(O)CC[C@@]1(O)[C@H](C)CC[C@H]2C(=C)C', '[H][C@@:56]12[C:210](=O)[C@@:76]([CH3:24])(O)[CH2:37][CH2:31][C@@:79]1(O)[C@H:41]([CH3:15])[CH2:30][CH2:32][C@H:39]2[C:150](=[CH2:108])[CH3:22]', '19 20 H 16.23 -12.51 C:12 18.71 -14.34 C:13 16.23 -14.34 C:14 17.46 -7.91 C:15 13.05 -12.67 O 15.01 -13.59 O 12.38 -11.47 O 16.23 -8.67 C:9 18.71 -10.05 C:8 18.71 -11.47 C:3 13.77 -10.05 C:2 15.00 -9.35 C:11 17.47 -13.63 C:5 15.00 -12.20 C:10 17.47 -9.35 C:7 17.47 -12.20 C:4 13.77 -11.47 C:6 16.23 -11.47 C:1 16.23 -10.05 18 1 -1 2 13 2 3 13 1 15 4 -2 17 5 -2 6 14 2 17 7 -1 19 8 -2 9 10 1 9 15 1 10 16 1 11 12 1 11 17 1 12 19 1 16 13 -1 14 17 1 14 18 1 15 19 1 16 18 1 18 19 1', '19 20 H 16.23 -12.51 C 18.71 -14.34 C 16.23 -14.34 C 17.46 -7.91 C 13.05 -12.67 O 15.01 -13.59 O 12.38 -11.47 O 16.23 -8.67 C 18.71 -10.05 C 18.71 -11.47 C 13.77 -10.05 C 15.00 -9.35 C 17.47 -13.63 C 15.00 -12.20 C 17.47 -9.35 C 17.47 -12.20 C 13.77 -11.47 C 16.23 -11.47 C 16.23 -10.05 18 1 -1 2 13 2 3 13 1 15 4 -2 17 5 -2 6 14 2 17 7 -1 19 8 -2 9 10 1 9 15 1 10 16 1 11 12 1 11 17 1 12 19 1 16 13 -1 14 17 1 14 18 1 15 19 1 16 18 1 18 19 1', '19 20 H 16.23 -12.51 C:108 18.71 -14.34 C:22 16.23 -14.34 C:15 17.46 -7.91 C:24 13.05 -12.67 O 15.01 -13.59 O 12.38 -11.47 O 16.23 -8.67 C:30 18.71 -10.05 C:32 18.71 -11.47 C:37 13.77 -10.05 C:31 15.00 -9.35 C:150 17.47 -13.63 C:210 15.00 -12.20 C:41 17.47 -9.35 C:39 17.47 -12.20 C:76 13.77 -11.47 C:56 16.23 -11.47 C:79 16.23 -10.05 18 1 -1 2 13 2 3 13 1 15 4 -2 17 5 -2 6 14 2 17 7 -1 19 8 -2 9 10 1 9 15 1 10 16 1 11 12 1 11 17 1 12 19 1 16 13 -1 14 17 1 14 18 1 15 19 1 16 18 1 18 19 1', 'C15H24O3', 252.167, 'C', 'np04_569_6', 2480, '', '', '1', 35, NULL, NULL),
(7609, 'Eupachinilide A', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]13O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH3:8004])[CH2:9][C:10]([CH2:14]O)=[C:1]2[CH2:2][C@H:3](O)[C@:4]([CH3:15])(O)[CH:5]23', '[H][C@]13OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CC)CC(CO)=C2C[C@H](O)[C@](C)(O)C23', '[H][C@:77]13O[C:170](=O)[C:135](=[CH2:121])[C@:55]1([H])[C@H:65](O[C:167](=O)[C:127]([CH3:21])=[CH:139][CH3:16])[CH2:34][C:130]([CH2:66]O)=[C:141]2[CH2:38][C@H:79](O)[C@:83]([CH3:24])(O)[CH:55]23', '29 31 H 14.52 -11.18 H 15.37 -11.15 C:13 17.46 -13.85 C:8004 19.77 -12.83 C:8005 21.24 -9.43 C:15 11.51 -12.24 O 18.49 -8.83 O 14.94 -15.69 O 13.75 -6.64 O 9.93 -9.16 O 10.45 -11.38 C:8003 20.71 -11.80 C:14 14.94 -7.38 C:9 16.27 -9.47 C:2 12.41 -8.65 O 17.98 -11.19 O 13.78 -13.41 C:8002 20.29 -10.46 C:11 16.10 -13.41 C:8001 18.92 -10.16 C:12 14.94 -14.23 C:10 14.94 -8.83 C:1 13.63 -9.47 C:3 11.24 -9.54 C:8 16.61 -10.89 C:5 13.30 -10.89 C:6 14.22 -12.03 C:7 15.68 -12.03 C:4 11.72 -10.89 27 1 -1 28 2 -2 3 19 2 4 12 1 5 18 1 29 6 -2 7 20 2 8 21 2 9 13 1 24 10 -1 29 11 -1 12 18 2 13 22 1 14 22 1 14 25 1 15 23 1 15 24 1 16 20 1 25 16 -1 17 21 1 17 27 1 18 20 1 19 21 1 19 28 1 22 23 2 23 26 1 24 29 1 25 28 1 26 27 1 26 29 1 27 28 1', '29 31 H 14.52 -11.18 H 15.37 -11.15 C 17.46 -13.85 C 19.77 -12.83 C 21.24 -9.43 C 11.51 -12.24 O 18.49 -8.83 O 14.94 -15.69 O 13.75 -6.64 O 9.93 -9.16 O 10.45 -11.38 C 20.71 -11.80 C 14.94 -7.38 C 16.27 -9.47 C 12.41 -8.65 O 17.98 -11.19 O 13.78 -13.41 C 20.29 -10.46 C 16.10 -13.41 C 18.92 -10.16 C 14.94 -14.23 C 14.94 -8.83 C 13.63 -9.47 C 11.24 -9.54 C 16.61 -10.89 C 13.30 -10.89 C 14.22 -12.03 C 15.68 -12.03 C 11.72 -10.89 27 1 -1 28 2 -2 3 19 2 4 12 1 5 18 1 29 6 -2 7 20 2 8 21 2 9 13 1 24 10 -1 29 11 -1 12 18 2 13 22 1 14 22 1 14 25 1 15 23 1 15 24 1 16 20 1 25 16 -1 17 21 1 17 27 1 18 20 1 19 21 1 19 28 1 22 23 2 23 26 1 24 29 1 25 28 1 26 27 1 26 29 1 27 28 1', '29 31 H 14.52 -11.18 H 15.37 -11.15 C:121 17.46 -13.85 C:16 19.77 -12.83 C:21 21.24 -9.43 C:24 11.51 -12.24 O 18.49 -8.83 O 14.94 -15.69 O 13.75 -6.64 O 9.93 -9.16 O 10.45 -11.38 C:139 20.71 -11.80 C:66 14.94 -7.38 C:34 16.27 -9.47 C:38 12.41 -8.65 O 17.98 -11.19 O 13.78 -13.41 C:127 20.29 -10.46 C:135 16.10 -13.41 C:167 18.92 -10.16 C:170 14.94 -14.23 C:130 14.94 -8.83 C:141 13.63 -9.47 C:79 11.24 -9.54 C:65 16.61 -10.89 C:55 13.30 -10.89 C:77 14.22 -12.03 C:55 15.68 -12.03 C:83 11.72 -10.89 27 1 -1 28 2 -2 3 19 2 4 12 1 5 18 1 29 6 -2 7 20 2 8 21 2 9 13 1 24 10 -1 29 11 -1 12 18 2 13 22 1 14 22 1 14 25 1 15 23 1 15 24 1 16 20 1 25 16 -1 17 21 1 17 27 1 18 20 1 19 21 1 19 28 1 22 23 2 23 26 1 24 29 1 25 28 1 26 27 1 26 29 1 27 28 1', 'C20H26O7', 378.226, 'C', 'np04_638_1', 2512, '', '', '1', 35, NULL, NULL),
(7610, 'Eupachinilide B', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]14O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[CH2:9][C:10](=[CH2:14])[CH:1]3[C@H:2](O)[C@H:3]2O[C@@:4]2([CH3:15])[CH:5]34', '[H][C@]14OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CCO)CC(=C)C3[C@H](O)[C@H]2O[C@@]2(C)C34', '[H][C@:77]14O[C:170](=O)[C:134](=[CH2:123])[C@:48]1([H])[C@H:69](O[C:167](=O)[C:128]([CH3:13])=[CH:141][CH2:60]O)[CH2:38][C:141](=[CH2:120])[CH:52]3[C@H:76](O)[C@H:65]2O[C@@:66]2([CH3:18])[CH:50]34', '29 32 H 13.66 -10.83 H 14.51 -10.80 C:14 14.08 -7.04 C:13 16.60 -13.49 C:8005 20.38 -9.09 C:15 10.64 -11.88 O 17.63 -8.49 O 14.08 -15.34 O 21.62 -13.09 O 11.50 -6.91 C:8003 19.85 -11.44 C:8004 21.21 -11.75 C:9 15.40 -9.13 O 17.12 -10.84 O 12.91 -13.05 O 9.47 -10.27 C:10 14.08 -8.49 C:8002 19.43 -10.12 C:11 15.23 -13.05 C:8001 18.06 -9.82 C:12 14.08 -13.88 C:2 11.54 -8.31 C:8 15.75 -10.55 C:3 10.38 -9.20 C:1 12.76 -9.13 C:5 12.43 -10.55 C:6 13.35 -11.67 C:7 14.81 -11.67 C:4 10.85 -10.55 27 1 -1 28 2 -2 3 17 2 4 19 2 5 18 1 29 6 -1 7 20 2 8 21 2 9 12 1 22 10 -1 11 12 1 11 18 2 13 17 1 13 23 1 14 20 1 23 14 -1 15 21 1 15 27 1 24 16 -2 16 29 1 17 25 1 18 20 1 19 21 1 19 28 1 22 24 1 22 25 1 23 28 1 24 29 1 25 26 1 26 27 1 26 29 1 27 28 1', '29 32 H 13.66 -10.83 H 14.51 -10.80 C 14.08 -7.04 C 16.60 -13.49 C 20.38 -9.09 C 10.64 -11.88 O 17.63 -8.49 O 14.08 -15.34 O 21.62 -13.09 O 11.50 -6.91 C 19.85 -11.44 C 21.21 -11.75 C 15.40 -9.13 O 17.12 -10.84 O 12.91 -13.05 O 9.47 -10.27 C 14.08 -8.49 C 19.43 -10.12 C 15.23 -13.05 C 18.06 -9.82 C 14.08 -13.88 C 11.54 -8.31 C 15.75 -10.55 C 10.38 -9.20 C 12.76 -9.13 C 12.43 -10.55 C 13.35 -11.67 C 14.81 -11.67 C 10.85 -10.55 27 1 -1 28 2 -2 3 17 2 4 19 2 5 18 1 29 6 -1 7 20 2 8 21 2 9 12 1 22 10 -1 11 12 1 11 18 2 13 17 1 13 23 1 14 20 1 23 14 -1 15 21 1 15 27 1 24 16 -2 16 29 1 17 25 1 18 20 1 19 21 1 19 28 1 22 24 1 22 25 1 23 28 1 24 29 1 25 26 1 26 27 1 26 29 1 27 28 1', '29 32 H 13.66 -10.83 H 14.51 -10.80 C:120 14.08 -7.04 C:123 16.60 -13.49 C:13 20.38 -9.09 C:18 10.64 -11.88 O 17.63 -8.49 O 14.08 -15.34 O 21.62 -13.09 O 11.50 -6.91 C:141 19.85 -11.44 C:60 21.21 -11.75 C:38 15.40 -9.13 O 17.12 -10.84 O 12.91 -13.05 O 9.47 -10.27 C:141 14.08 -8.49 C:128 19.43 -10.12 C:134 15.23 -13.05 C:167 18.06 -9.82 C:170 14.08 -13.88 C:76 11.54 -8.31 C:69 15.75 -10.55 C:65 10.38 -9.20 C:52 12.76 -9.13 C:50 12.43 -10.55 C:77 13.35 -11.67 C:48 14.81 -11.67 C:66 10.85 -10.55 27 1 -1 28 2 -2 3 17 2 4 19 2 5 18 1 29 6 -1 7 20 2 8 21 2 9 12 1 22 10 -1 11 12 1 11 18 2 13 17 1 13 23 1 14 20 1 23 14 -1 15 21 1 15 27 1 24 16 -2 16 29 1 17 25 1 18 20 1 19 21 1 19 28 1 22 24 1 22 25 1 23 28 1 24 29 1 25 26 1 26 27 1 26 29 1 27 28 1', 'C20H24O7', 376.226, 'C', 'np04_638_2', 2512, '', '', '1', 35, NULL, NULL),
(7611, 'Eupachinilide C', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]13O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[CH2:9][C@:10](O)([CH2:14]Cl)[CH:1]2[C@H:2](O)[CH:3]=[C:4]([CH3:15])[CH:5]23', '[H][C@]13OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CCO)C[C@](O)(CCl)C2[C@H](O)C=C(C)C23', '[H][C@:84]13O[C:172](=O)[C:137](=[CH2:123])[C@:49]1([H])[C@H:69](O[C:169](=O)[C:129]([CH3:13])=[CH:144][CH2:60]O)[CH2:38][C@:75](O)([CH2:56]Cl)[CH:57]2[C@H:76](O)[CH:131]=[C:150]([CH3:19])[CH:53]23', '30 32 H 13.45 -10.84 H 14.29 -10.81 C:13 16.38 -13.50 C:8005 20.17 -9.10 C:15 9.74 -11.64 O 17.43 -8.50 O 13.87 -15.34 O 21.41 -13.10 O 11.28 -6.92 O 13.17 -7.28 Cl 15.97 -7.29 C:8003 19.64 -11.45 C:3 10.16 -9.21 C:8004 21.00 -11.76 C:14 14.57 -7.29 C:9 15.18 -9.14 O 16.91 -10.85 O 12.69 -13.06 C:8002 19.22 -10.13 C:4 10.63 -10.56 C:11 15.01 -13.06 C:8001 17.86 -9.83 C:12 13.87 -13.89 C:2 11.32 -8.32 C:8 15.53 -10.56 C:5 12.21 -10.56 C:1 12.54 -9.14 C:6 13.13 -11.68 C:7 14.59 -11.68 C:10 13.87 -8.50 28 1 -1 29 2 -2 3 21 2 4 19 1 5 20 1 6 22 2 7 23 2 8 14 1 24 9 -1 30 10 -2 11 15 1 12 14 1 12 19 2 13 20 2 13 24 1 30 15 -1 16 25 1 16 30 1 17 22 1 25 17 -1 18 23 1 18 28 1 19 22 1 20 26 1 21 23 1 21 29 1 24 27 1 25 29 1 26 27 1 26 28 1 27 30 1 28 29 1', '30 32 H 13.45 -10.84 H 14.29 -10.81 C 16.38 -13.50 C 20.17 -9.10 C 9.74 -11.64 O 17.43 -8.50 O 13.87 -15.34 O 21.41 -13.10 O 11.28 -6.92 O 13.17 -7.28 Cl 15.97 -7.29 C 19.64 -11.45 C 10.16 -9.21 C 21.00 -11.76 C 14.57 -7.29 C 15.18 -9.14 O 16.91 -10.85 O 12.69 -13.06 C 19.22 -10.13 C 10.63 -10.56 C 15.01 -13.06 C 17.86 -9.83 C 13.87 -13.89 C 11.32 -8.32 C 15.53 -10.56 C 12.21 -10.56 C 12.54 -9.14 C 13.13 -11.68 C 14.59 -11.68 C 13.87 -8.50 28 1 -1 29 2 -2 3 21 2 4 19 1 5 20 1 6 22 2 7 23 2 8 14 1 24 9 -1 30 10 -2 11 15 1 12 14 1 12 19 2 13 20 2 13 24 1 30 15 -1 16 25 1 16 30 1 17 22 1 25 17 -1 18 23 1 18 28 1 19 22 1 20 26 1 21 23 1 21 29 1 24 27 1 25 29 1 26 27 1 26 28 1 27 30 1 28 29 1', '30 32 H 13.45 -10.84 H 14.29 -10.81 C:123 16.38 -13.50 C:13 20.17 -9.10 C:19 9.74 -11.64 O 17.43 -8.50 O 13.87 -15.34 O 21.41 -13.10 O 11.28 -6.92 O 13.17 -7.28 Cl 15.97 -7.29 C:144 19.64 -11.45 C:131 10.16 -9.21 C:60 21.00 -11.76 C:56 14.57 -7.29 C:38 15.18 -9.14 O 16.91 -10.85 O 12.69 -13.06 C:129 19.22 -10.13 C:150 10.63 -10.56 C:137 15.01 -13.06 C:169 17.86 -9.83 C:172 13.87 -13.89 C:76 11.32 -8.32 C:69 15.53 -10.56 C:53 12.21 -10.56 C:57 12.54 -9.14 C:84 13.13 -11.68 C:49 14.59 -11.68 C:75 13.87 -8.50 28 1 -1 29 2 -2 3 21 2 4 19 1 5 20 1 6 22 2 7 23 2 8 14 1 24 9 -1 30 10 -2 11 15 1 12 14 1 12 19 2 13 20 2 13 24 1 30 15 -1 16 25 1 16 30 1 17 22 1 25 17 -1 18 23 1 18 28 1 19 22 1 20 26 1 21 23 1 21 29 1 24 27 1 25 29 1 26 27 1 26 28 1 27 30 1 28 29 1', 'C20H25ClO7', 412.678, 'M', 'np04_638_3', 2512, '', '', '1', 35, NULL, NULL),
(7612, 'Eupachinilide D', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]13O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH3:8004])[CH2:9][C:10]([CH:14]=O)=[C:1]2[CH:2]=[CH:3][C@@:4]([CH3:15])(O)[CH:5]23', '[H][C@]13OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CC)CC(C=O)=C2C=C[C@@](C)(O)C23', '[H][C@:76]13O[C:169](=O)[C:135](=[CH2:122])[C@:53]1([H])[C@H:64](O[C:166](=O)[C:127]([CH3:20])=[CH:139][CH3:16])[CH2:29][C:129]([CH:190]=O)=[C:161]2[CH:126]=[CH:151][C@@:83]([CH3:25])(O)[CH:62]23', '28 30 H 14.22 -11.16 H 15.07 -11.13 C:13 17.16 -13.83 C:8004 19.46 -12.81 C:8005 20.93 -9.41 C:15 11.21 -12.22 O 13.45 -6.63 O 18.19 -8.82 O 14.64 -15.67 O 10.15 -11.36 C:8003 20.40 -11.78 C:14 14.64 -7.37 C:2 12.11 -8.64 C:3 10.94 -9.52 C:9 15.97 -9.45 O 17.68 -11.17 O 13.48 -13.39 C:8002 19.98 -10.44 C:11 15.80 -13.39 C:8001 18.62 -10.14 C:12 14.64 -14.21 C:10 14.64 -8.82 C:1 13.33 -9.45 C:8 16.31 -10.87 C:5 13.00 -10.87 C:4 11.42 -10.87 C:6 13.92 -12.01 C:7 15.38 -12.01 27 1 -1 28 2 -2 3 19 2 4 11 1 5 18 1 26 6 -1 7 12 2 8 20 2 9 21 2 26 10 -2 11 18 2 12 22 1 13 14 2 13 23 1 14 26 1 15 22 1 15 24 1 16 20 1 24 16 -1 17 21 1 17 27 1 18 20 1 19 21 1 19 28 1 22 23 2 23 25 1 24 28 1 25 26 1 25 27 1 27 28 1', '28 30 H 14.22 -11.16 H 15.07 -11.13 C 17.16 -13.83 C 19.46 -12.81 C 20.93 -9.41 C 11.21 -12.22 O 13.45 -6.63 O 18.19 -8.82 O 14.64 -15.67 O 10.15 -11.36 C 20.40 -11.78 C 14.64 -7.37 C 12.11 -8.64 C 10.94 -9.52 C 15.97 -9.45 O 17.68 -11.17 O 13.48 -13.39 C 19.98 -10.44 C 15.80 -13.39 C 18.62 -10.14 C 14.64 -14.21 C 14.64 -8.82 C 13.33 -9.45 C 16.31 -10.87 C 13.00 -10.87 C 11.42 -10.87 C 13.92 -12.01 C 15.38 -12.01 27 1 -1 28 2 -2 3 19 2 4 11 1 5 18 1 26 6 -1 7 12 2 8 20 2 9 21 2 26 10 -2 11 18 2 12 22 1 13 14 2 13 23 1 14 26 1 15 22 1 15 24 1 16 20 1 24 16 -1 17 21 1 17 27 1 18 20 1 19 21 1 19 28 1 22 23 2 23 25 1 24 28 1 25 26 1 25 27 1 27 28 1', '28 30 H 14.22 -11.16 H 15.07 -11.13 C:122 17.16 -13.83 C:16 19.46 -12.81 C:20 20.93 -9.41 C:25 11.21 -12.22 O 13.45 -6.63 O 18.19 -8.82 O 14.64 -15.67 O 10.15 -11.36 C:139 20.40 -11.78 C:190 14.64 -7.37 C:126 12.11 -8.64 C:151 10.94 -9.52 C:29 15.97 -9.45 O 17.68 -11.17 O 13.48 -13.39 C:127 19.98 -10.44 C:135 15.80 -13.39 C:166 18.62 -10.14 C:169 14.64 -14.21 C:129 14.64 -8.82 C:161 13.33 -9.45 C:64 16.31 -10.87 C:62 13.00 -10.87 C:83 11.42 -10.87 C:76 13.92 -12.01 C:53 15.38 -12.01 27 1 -1 28 2 -2 3 19 2 4 11 1 5 18 1 26 6 -1 7 12 2 8 20 2 9 21 2 26 10 -2 11 18 2 12 22 1 13 14 2 13 23 1 14 26 1 15 22 1 15 24 1 16 20 1 24 16 -1 17 21 1 17 27 1 18 20 1 19 21 1 19 28 1 22 23 2 23 25 1 24 28 1 25 26 1 25 27 1 27 28 1', 'C20H22O6', 358.226, 'C', 'np04_638_4', 2512, '', '', '1', 35, NULL, NULL),
(7613, 'Eupachinilide E', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]14O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[CH2:9][C@:10](O)([CH2:14]Cl)[CH:1]3[C@H:2](O)[C@H:3]2O[C@@:4]2([CH3:15])[CH:5]34', '[H][C@]14OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CCO)C[C@](O)(CCl)C3[C@H](O)[C@H]2O[C@@]2(C)C34', '[H][C@:78]14O[C:170](=O)[C:135](=[CH2:122])[C@:47]1([H])[C@H:67](O[C:167](=O)[C:127]([CH3:12])=[CH:142][CH2:59]O)[CH2:36][C@:73](O)([CH2:55]Cl)[CH:48]3[C@H:71](O)[C@H:64]2O[C@@:66]2([CH3:19])[CH:50]34', '31 34 H 14.32 -10.84 H 15.18 -10.81 C:13 17.27 -13.49 C:8005 21.04 -9.09 C:15 11.30 -11.89 O 18.30 -8.50 O 14.75 -15.34 O 20.01 -13.82 O 12.17 -6.92 O 14.04 -7.29 Cl 16.85 -7.29 C:8003 20.52 -11.45 C:8004 19.58 -12.49 C:14 15.45 -7.29 C:9 16.07 -9.13 O 17.79 -10.85 O 13.57 -13.05 O 10.12 -10.27 C:8002 20.10 -10.12 C:11 15.90 -13.05 C:8001 18.73 -9.82 C:12 14.75 -13.88 C:2 12.21 -8.32 C:8 16.42 -10.55 C:3 11.03 -9.20 C:1 13.42 -9.13 C:5 13.10 -10.55 C:6 14.01 -11.68 C:7 15.48 -11.68 C:4 11.51 -10.55 C:10 14.75 -8.50 28 1 -1 29 2 -2 3 20 2 4 19 1 30 5 -1 6 21 2 7 22 2 8 13 1 23 9 -1 31 10 -2 11 14 1 12 13 1 12 19 2 31 14 -1 15 24 1 15 31 1 16 21 1 24 16 -1 17 22 1 17 28 1 25 18 -2 18 30 1 19 21 1 20 22 1 20 29 1 23 25 1 23 26 1 24 29 1 25 30 1 26 27 1 26 31 1 27 28 1 27 30 1 28 29 1', '31 34 H 14.32 -10.84 H 15.18 -10.81 C 17.27 -13.49 C 21.04 -9.09 C 11.30 -11.89 O 18.30 -8.50 O 14.75 -15.34 O 20.01 -13.82 O 12.17 -6.92 O 14.04 -7.29 Cl 16.85 -7.29 C 20.52 -11.45 C 19.58 -12.49 C 15.45 -7.29 C 16.07 -9.13 O 17.79 -10.85 O 13.57 -13.05 O 10.12 -10.27 C 20.10 -10.12 C 15.90 -13.05 C 18.73 -9.82 C 14.75 -13.88 C 12.21 -8.32 C 16.42 -10.55 C 11.03 -9.20 C 13.42 -9.13 C 13.10 -10.55 C 14.01 -11.68 C 15.48 -11.68 C 11.51 -10.55 C 14.75 -8.50 28 1 -1 29 2 -2 3 20 2 4 19 1 30 5 -1 6 21 2 7 22 2 8 13 1 23 9 -1 31 10 -2 11 14 1 12 13 1 12 19 2 31 14 -1 15 24 1 15 31 1 16 21 1 24 16 -1 17 22 1 17 28 1 25 18 -2 18 30 1 19 21 1 20 22 1 20 29 1 23 25 1 23 26 1 24 29 1 25 30 1 26 27 1 26 31 1 27 28 1 27 30 1 28 29 1', '31 34 H 14.32 -10.84 H 15.18 -10.81 C:122 17.27 -13.49 C:12 21.04 -9.09 C:19 11.30 -11.89 O 18.30 -8.50 O 14.75 -15.34 O 20.01 -13.82 O 12.17 -6.92 O 14.04 -7.29 Cl 16.85 -7.29 C:142 20.52 -11.45 C:59 19.58 -12.49 C:55 15.45 -7.29 C:36 16.07 -9.13 O 17.79 -10.85 O 13.57 -13.05 O 10.12 -10.27 C:127 20.10 -10.12 C:135 15.90 -13.05 C:167 18.73 -9.82 C:170 14.75 -13.88 C:71 12.21 -8.32 C:67 16.42 -10.55 C:64 11.03 -9.20 C:48 13.42 -9.13 C:50 13.10 -10.55 C:78 14.01 -11.68 C:47 15.48 -11.68 C:66 11.51 -10.55 C:73 14.75 -8.50 28 1 -1 29 2 -2 3 20 2 4 19 1 30 5 -1 6 21 2 7 22 2 8 13 1 23 9 -1 31 10 -2 11 14 1 12 13 1 12 19 2 31 14 -1 15 24 1 15 31 1 16 21 1 24 16 -1 17 22 1 17 28 1 25 18 -2 18 30 1 19 21 1 20 22 1 20 29 1 23 25 1 23 26 1 24 29 1 25 30 1 26 27 1 26 31 1 27 28 1 27 30 1 28 29 1', 'C20H25ClO8', 428.678, 'C+M', 'np04_638_5', 2512, 'Comprobar estereoquímica', '', '1', 35, NULL, NULL),
(7614, 'Eupachinilide F', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]14O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[CH2:9][C@:10](O)([CH2:14]Cl)[CH:1]3[C@H:2](O[C:2001]([CH3:2002])=O)[C@H:3]2O[C@@:4]2([CH3:15])[CH:5]34', '[H][C@]14OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CCO)C[C@](O)(CCl)C3[C@H](OC(C)=O)[C@H]2O[C@@]2(C)C34', '[H][C@:77]14O[C:169](=O)[C:134](=[CH2:122])[C@:46]1([H])[C@H:67](O[C:166](=O)[C:128]([CH3:13])=[CH:141][CH2:60]O)[CH2:36][C@:74](O)([CH2:55]Cl)[CH:49]3[C@H:73](O[C:9999]([CH3:9999])=O)[C@H:61]2O[C@@:65]2([CH3:19])[CH:47]34', '34 37 H 14.49 -11.92 H 15.35 -11.89 C:13 17.43 -14.58 C:2002 9.91 -8.05 C:8005 21.19 -10.17 C:15 11.47 -12.98 O 11.11 -5.93 O 18.46 -9.58 O 14.92 -16.40 O 20.17 -14.91 O 14.21 -8.37 Cl 17.03 -8.37 C:8003 20.68 -12.53 C:8004 19.74 -13.58 C:14 15.63 -8.37 C:9 16.24 -10.21 O 12.38 -8.00 O 17.95 -11.93 O 13.74 -14.14 O 10.30 -11.35 C:2001 11.11 -7.33 C:8002 20.26 -11.20 C:11 16.07 -14.14 C:8001 18.89 -10.90 C:12 14.92 -14.97 C:8 16.59 -11.63 C:2 12.38 -9.40 C:3 11.20 -10.28 C:1 13.59 -10.21 C:5 13.27 -11.63 C:6 14.18 -12.76 C:7 15.66 -12.76 C:4 11.68 -11.63 C:10 14.92 -9.58 31 1 -1 32 2 -2 3 23 2 4 21 1 5 22 1 33 6 -1 7 21 2 8 24 2 9 25 2 10 14 1 34 11 -2 12 15 1 13 14 1 13 22 2 34 15 -1 16 26 1 16 34 1 17 21 1 27 17 -1 18 24 1 26 18 -1 19 25 1 19 31 1 28 20 -2 20 33 1 22 24 1 23 25 1 23 32 1 26 32 1 27 28 1 27 29 1 28 33 1 29 30 1 29 34 1 30 31 1 30 33 1 31 32 1', '34 37 H 14.49 -11.92 H 15.35 -11.89 C 17.43 -14.58 C 9.91 -8.05 C 21.19 -10.17 C 11.47 -12.98 O 11.11 -5.93 O 18.46 -9.58 O 14.92 -16.40 O 20.17 -14.91 O 14.21 -8.37 Cl 17.03 -8.37 C 20.68 -12.53 C 19.74 -13.58 C 15.63 -8.37 C 16.24 -10.21 O 12.38 -8.00 O 17.95 -11.93 O 13.74 -14.14 O 10.30 -11.35 C 11.11 -7.33 C 20.26 -11.20 C 16.07 -14.14 C 18.89 -10.90 C 14.92 -14.97 C 16.59 -11.63 C 12.38 -9.40 C 11.20 -10.28 C 13.59 -10.21 C 13.27 -11.63 C 14.18 -12.76 C 15.66 -12.76 C 11.68 -11.63 C 14.92 -9.58 31 1 -1 32 2 -2 3 23 2 4 21 1 5 22 1 33 6 -1 7 21 2 8 24 2 9 25 2 10 14 1 34 11 -2 12 15 1 13 14 1 13 22 2 34 15 -1 16 26 1 16 34 1 17 21 1 27 17 -1 18 24 1 26 18 -1 19 25 1 19 31 1 28 20 -2 20 33 1 22 24 1 23 25 1 23 32 1 26 32 1 27 28 1 27 29 1 28 33 1 29 30 1 29 34 1 30 31 1 30 33 1 31 32 1', '34 37 H 14.49 -11.92 H 15.35 -11.89 C:122 17.43 -14.58 C 9.91 -8.05 C:13 21.19 -10.17 C:19 11.47 -12.98 O 11.11 -5.93 O 18.46 -9.58 O 14.92 -16.40 O 20.17 -14.91 O 14.21 -8.37 Cl 17.03 -8.37 C:141 20.68 -12.53 C:60 19.74 -13.58 C:55 15.63 -8.37 C:36 16.24 -10.21 O 12.38 -8.00 O 17.95 -11.93 O 13.74 -14.14 O 10.30 -11.35 C 11.11 -7.33 C:128 20.26 -11.20 C:134 16.07 -14.14 C:166 18.89 -10.90 C:169 14.92 -14.97 C:67 16.59 -11.63 C:73 12.38 -9.40 C:61 11.20 -10.28 C:49 13.59 -10.21 C:47 13.27 -11.63 C:77 14.18 -12.76 C:46 15.66 -12.76 C:65 11.68 -11.63 C:74 14.92 -9.58 31 1 -1 32 2 -2 3 23 2 4 21 1 5 22 1 33 6 -1 7 21 2 8 24 2 9 25 2 10 14 1 34 11 -2 12 15 1 13 14 1 13 22 2 34 15 -1 16 26 1 16 34 1 17 21 1 27 17 -1 18 24 1 26 18 -1 19 25 1 19 31 1 28 20 -2 20 33 1 22 24 1 23 25 1 23 32 1 26 32 1 27 28 1 27 29 1 28 33 1 29 30 1 29 34 1 30 31 1 30 33 1 31 32 1', 'C22H27ClO9', 470.699, 'C', 'np04_638_6', 2512, '', '', '1', 35, NULL, NULL),
(7615, 'Eupachinilide G', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]14O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]2([CH3:8005])O[CH:8003]2[CH3:8004])[CH2:9][C:10]([CH:14]=O)=[C:1]3[CH:2]=[CH:3][C@@:4]([CH3:15])(O)[CH:5]34', '[H][C@]14OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C2(C)OC2C)CC(C=O)=C3C=C[C@@](C)(O)C34', '[H][C@:76]14O[C:169](=O)[C:134](=[CH2:121])[C@:53]1([H])[C@H:64](O[C:161](=O)[C:59]2([CH3:19])O[CH:60]2[CH3:14])[CH2:29][C:128]([CH:190]=O)=[C:161]3[CH:126]=[CH:152][C@@:83]([CH3:25])(O)[CH:62]34', '29 32 H 14.05 -11.16 H 14.90 -11.13 C:13 16.99 -13.83 C:8004 19.29 -12.81 C:15 11.04 -12.22 C:8005 20.76 -9.41 O 13.28 -6.63 O 14.47 -15.67 O 18.02 -8.82 O 9.98 -11.36 C:14 14.47 -7.37 C:2 11.94 -8.64 C:3 10.77 -9.52 C:9 15.80 -9.45 O 17.51 -11.17 O 13.31 -13.39 O 21.18 -10.75 C:11 15.63 -13.39 C:12 14.47 -14.21 C:8001 18.45 -10.14 C:10 14.47 -8.82 C:1 13.16 -9.45 C:8003 20.23 -11.78 C:8 16.14 -10.87 C:5 12.83 -10.87 C:4 11.25 -10.87 C:6 13.75 -12.01 C:7 15.21 -12.01 C:8002 19.81 -10.44 27 1 -1 28 2 -2 3 18 2 4 23 1 26 5 -1 6 29 1 7 11 2 8 19 2 9 20 2 26 10 -2 11 21 1 12 13 2 12 22 1 13 26 1 14 21 1 14 24 1 15 20 1 24 15 -1 16 19 1 16 27 1 17 23 1 17 29 1 18 19 1 18 28 1 20 29 1 21 22 2 22 25 1 23 29 1 24 28 1 25 26 1 25 27 1 27 28 1', '29 32 H 14.05 -11.16 H 14.90 -11.13 C 16.99 -13.83 C 19.29 -12.81 C 11.04 -12.22 C 20.76 -9.41 O 13.28 -6.63 O 14.47 -15.67 O 18.02 -8.82 O 9.98 -11.36 C 14.47 -7.37 C 11.94 -8.64 C 10.77 -9.52 C 15.80 -9.45 O 17.51 -11.17 O 13.31 -13.39 O 21.18 -10.75 C 15.63 -13.39 C 14.47 -14.21 C 18.45 -10.14 C 14.47 -8.82 C 13.16 -9.45 C 20.23 -11.78 C 16.14 -10.87 C 12.83 -10.87 C 11.25 -10.87 C 13.75 -12.01 C 15.21 -12.01 C 19.81 -10.44 27 1 -1 28 2 -2 3 18 2 4 23 1 26 5 -1 6 29 1 7 11 2 8 19 2 9 20 2 26 10 -2 11 21 1 12 13 2 12 22 1 13 26 1 14 21 1 14 24 1 15 20 1 24 15 -1 16 19 1 16 27 1 17 23 1 17 29 1 18 19 1 18 28 1 20 29 1 21 22 2 22 25 1 23 29 1 24 28 1 25 26 1 25 27 1 27 28 1', '29 32 H 14.05 -11.16 H 14.90 -11.13 C:121 16.99 -13.83 C:14 19.29 -12.81 C:25 11.04 -12.22 C:19 20.76 -9.41 O 13.28 -6.63 O 14.47 -15.67 O 18.02 -8.82 O 9.98 -11.36 C:190 14.47 -7.37 C:126 11.94 -8.64 C:152 10.77 -9.52 C:29 15.80 -9.45 O 17.51 -11.17 O 13.31 -13.39 O 21.18 -10.75 C:134 15.63 -13.39 C:169 14.47 -14.21 C:161 18.45 -10.14 C:128 14.47 -8.82 C:161 13.16 -9.45 C:60 20.23 -11.78 C:64 16.14 -10.87 C:62 12.83 -10.87 C:83 11.25 -10.87 C:76 13.75 -12.01 C:53 15.21 -12.01 C:59 19.81 -10.44 27 1 -1 28 2 -2 3 18 2 4 23 1 26 5 -1 6 29 1 7 11 2 8 19 2 9 20 2 26 10 -2 11 21 1 12 13 2 12 22 1 13 26 1 14 21 1 14 24 1 15 20 1 24 15 -1 16 19 1 16 27 1 17 23 1 17 29 1 18 19 1 18 28 1 20 29 1 21 22 2 22 25 1 23 29 1 24 28 1 25 26 1 25 27 1 27 28 1', 'C20H22O7', 374.226, 'C', 'np04_638_7', 2512, '', '', '1', 35, NULL, NULL),
(7616, 'Eupachinilide H', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:15])[CH2:3][C@H:2](O)[CH:1]=[C:10]([CH3:14])[CH2:9][C@@H:8](O[C:8001](=O)[C:8002]([CH3:8005])(O)[CH:8003]([CH3:8004])O)[C@@:7]1([H])[C:11](=[CH2:13])[C:12](=O)O2', '[H][C@@]12C=C(C)C[C@H](O)C=C(C)C[C@@H](OC(=O)C(C)(O)C(C)O)[C@@]1([H])C(=C)C(=O)O2', '[H][C@@:75]12[CH:130]=[C:143]([CH3:19])[CH2:49][C@H:69](O)[CH:135]=[C:134]([CH3:21])[CH2:44][C@@H:74](O[C:174](=O)[C:77]([CH3:23])(O)[CH:62]([CH3:18])O)[C@@:53]1([H])[C:135](=[CH2:122])[C:169](=O)O2', '29 30 H 13.64 -10.88 H 14.47 -10.85 C:13 16.56 -13.54 C:14 14.06 -7.08 C:15 9.98 -11.76 C:8004 18.89 -12.50 C:8005 19.70 -8.75 O 14.06 -15.38 O 17.58 -8.50 O 21.20 -11.73 O 11.53 -6.96 O 20.73 -9.70 C:1 12.75 -9.18 C:5 12.43 -10.58 C:3 10.38 -9.25 C:9 15.38 -9.18 O 17.09 -10.87 O 12.91 -13.10 C:10 14.06 -8.54 C:4 10.86 -10.58 C:11 15.21 -13.10 C:12 14.06 -13.93 C:8001 18.02 -9.83 C:8003 19.83 -11.44 C:2 11.53 -8.36 C:8 15.71 -10.58 C:6 13.34 -11.72 C:8002 19.40 -10.12 C:7 14.79 -11.72 27 1 -1 29 2 -2 3 21 2 4 19 1 5 20 1 6 24 1 7 28 1 8 22 2 9 23 2 10 24 1 25 11 -2 12 28 1 13 19 2 13 25 1 14 20 2 14 27 1 15 20 1 15 25 1 16 19 1 16 26 1 17 23 1 26 17 -1 18 22 1 18 27 1 21 22 1 21 29 1 23 28 1 24 28 1 26 29 1 27 29 1', '29 30 H 13.64 -10.88 H 14.47 -10.85 C 16.56 -13.54 C 14.06 -7.08 C 9.98 -11.76 C 18.89 -12.50 C 19.70 -8.75 O 14.06 -15.38 O 17.58 -8.50 O 21.20 -11.73 O 11.53 -6.96 O 20.73 -9.70 C 12.75 -9.18 C 12.43 -10.58 C 10.38 -9.25 C 15.38 -9.18 O 17.09 -10.87 O 12.91 -13.10 C 14.06 -8.54 C 10.86 -10.58 C 15.21 -13.10 C 14.06 -13.93 C 18.02 -9.83 C 19.83 -11.44 C 11.53 -8.36 C 15.71 -10.58 C 13.34 -11.72 C 19.40 -10.12 C 14.79 -11.72 27 1 -1 29 2 -2 3 21 2 4 19 1 5 20 1 6 24 1 7 28 1 8 22 2 9 23 2 10 24 1 25 11 -2 12 28 1 13 19 2 13 25 1 14 20 2 14 27 1 15 20 1 15 25 1 16 19 1 16 26 1 17 23 1 26 17 -1 18 22 1 18 27 1 21 22 1 21 29 1 23 28 1 24 28 1 26 29 1 27 29 1', '29 30 H 13.64 -10.88 H 14.47 -10.85 C:122 16.56 -13.54 C:21 14.06 -7.08 C:19 9.98 -11.76 C:18 18.89 -12.50 C:23 19.70 -8.75 O 14.06 -15.38 O 17.58 -8.50 O 21.20 -11.73 O 11.53 -6.96 O 20.73 -9.70 C:135 12.75 -9.18 C:130 12.43 -10.58 C:49 10.38 -9.25 C:44 15.38 -9.18 O 17.09 -10.87 O 12.91 -13.10 C:134 14.06 -8.54 C:143 10.86 -10.58 C:135 15.21 -13.10 C:169 14.06 -13.93 C:174 18.02 -9.83 C:62 19.83 -11.44 C:69 11.53 -8.36 C:74 15.71 -10.58 C:75 13.34 -11.72 C:77 19.40 -10.12 C:53 14.79 -11.72 27 1 -1 29 2 -2 3 21 2 4 19 1 5 20 1 6 24 1 7 28 1 8 22 2 9 23 2 10 24 1 25 11 -2 12 28 1 13 19 2 13 25 1 14 20 2 14 27 1 15 20 1 15 25 1 16 19 1 16 26 1 17 23 1 26 17 -1 18 22 1 18 27 1 21 22 1 21 29 1 23 28 1 24 28 1 26 29 1 27 29 1', 'C20H28O7', 380.226, 'C', 'np04_638_8', 2512, '', '', '1', 35, NULL, NULL),
(7617, 'Eupachinilide I', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:15])[CH2:3][C@H:2](O)[CH:1]=[C:10]([CH3:14])[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[C@H](O)C=C(C)C[C@@H](OC(=O)C(C)=CCOC(C)=O)[C@@]1([H])C(=C)C(=O)O2', '[H][C@@:75]12[CH:129]=[C:143]([CH3:19])[CH2:49][C@H:69](O)[CH:134]=[C:135]([CH3:20])[CH2:44][C@@H:72](O[C:165](=O)[C:127]([CH3:20])=[CH:141][CH2:63]O[C:171]([CH3:21])=O)[C@@:53]1([H])[C:136](=[CH2:121])[C:169](=O)O2', '31 32 H 13.40 -10.80 H 14.22 -10.77 C:13 16.31 -13.47 C:8007 20.89 -15.36 C:14 13.82 -7.01 C:15 9.73 -11.69 C:8005 20.11 -9.03 O 21.37 -12.98 O 17.33 -8.43 O 13.82 -15.30 O 11.29 -6.89 C:8003 19.58 -11.36 C:1 12.51 -9.11 C:5 12.19 -10.50 C:8004 18.64 -12.43 C:3 10.13 -9.18 C:9 15.13 -9.11 O 19.08 -13.75 O 16.84 -10.79 O 12.67 -13.03 C:8006 20.45 -14.03 C:10 13.82 -8.47 C:4 10.61 -10.50 C:8002 19.15 -10.05 C:11 14.96 -13.03 C:8001 17.77 -9.76 C:12 13.82 -13.85 C:2 11.29 -8.29 C:8 15.46 -10.50 C:6 13.10 -11.65 C:7 14.54 -11.65 30 1 -1 31 2 -2 3 25 2 4 21 1 5 22 1 6 23 1 7 24 1 8 21 2 9 26 2 10 27 2 28 11 -2 12 15 1 12 24 2 13 22 2 13 28 1 14 23 2 14 30 1 15 18 1 16 23 1 16 28 1 17 22 1 17 29 1 18 21 1 19 26 1 29 19 -1 20 27 1 20 30 1 24 26 1 25 27 1 25 31 1 29 31 1 30 31 1', '31 32 H 13.40 -10.80 H 14.22 -10.77 C 16.31 -13.47 C 20.89 -15.36 C 13.82 -7.01 C 9.73 -11.69 C 20.11 -9.03 O 21.37 -12.98 O 17.33 -8.43 O 13.82 -15.30 O 11.29 -6.89 C 19.58 -11.36 C 12.51 -9.11 C 12.19 -10.50 C 18.64 -12.43 C 10.13 -9.18 C 15.13 -9.11 O 19.08 -13.75 O 16.84 -10.79 O 12.67 -13.03 C 20.45 -14.03 C 13.82 -8.47 C 10.61 -10.50 C 19.15 -10.05 C 14.96 -13.03 C 17.77 -9.76 C 13.82 -13.85 C 11.29 -8.29 C 15.46 -10.50 C 13.10 -11.65 C 14.54 -11.65 30 1 -1 31 2 -2 3 25 2 4 21 1 5 22 1 6 23 1 7 24 1 8 21 2 9 26 2 10 27 2 28 11 -2 12 15 1 12 24 2 13 22 2 13 28 1 14 23 2 14 30 1 15 18 1 16 23 1 16 28 1 17 22 1 17 29 1 18 21 1 19 26 1 29 19 -1 20 27 1 20 30 1 24 26 1 25 27 1 25 31 1 29 31 1 30 31 1', '31 32 H 13.40 -10.80 H 14.22 -10.77 C:121 16.31 -13.47 C:21 20.89 -15.36 C:20 13.82 -7.01 C:19 9.73 -11.69 C:20 20.11 -9.03 O 21.37 -12.98 O 17.33 -8.43 O 13.82 -15.30 O 11.29 -6.89 C:141 19.58 -11.36 C:134 12.51 -9.11 C:129 12.19 -10.50 C:63 18.64 -12.43 C:49 10.13 -9.18 C:44 15.13 -9.11 O 19.08 -13.75 O 16.84 -10.79 O 12.67 -13.03 C:171 20.45 -14.03 C:135 13.82 -8.47 C:143 10.61 -10.50 C:127 19.15 -10.05 C:136 14.96 -13.03 C:165 17.77 -9.76 C:169 13.82 -13.85 C:69 11.29 -8.29 C:72 15.46 -10.50 C:75 13.10 -11.65 C:53 14.54 -11.65 30 1 -1 31 2 -2 3 25 2 4 21 1 5 22 1 6 23 1 7 24 1 8 21 2 9 26 2 10 27 2 28 11 -2 12 15 1 12 24 2 13 22 2 13 28 1 14 23 2 14 30 1 15 18 1 16 23 1 16 28 1 17 22 1 17 29 1 18 21 1 19 26 1 29 19 -1 20 27 1 20 30 1 24 26 1 25 27 1 25 31 1 29 31 1 30 31 1', 'C22H28O7', 404.247, 'C', 'np04_638_9', 2512, '', '', '1', 35, NULL, NULL),
(7618, 'Eupachinilide J', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:15])[C@@H:3](O)[C@H:2](O)[CH:1]=[C:10]([CH3:14])[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](O)[C@H](O)C=C(C)C[C@@H](OC(=O)C(C)=CCOC(C)=O)[C@@]1([H])C(=C)C(=O)O2', '[H][C@@:75]12[CH:132]=[C:144]([CH3:20])[C@@H:84](O)[C@H:75](O)[CH:126]=[C:136]([CH3:14])[CH2:44][C@@H:72](O[C:165](=O)[C:127]([CH3:20])=[CH:141][CH2:63]O[C:169]([CH3:21])=O)[C@@:53]1([H])[C:136](=[CH2:122])[C:171](=O)O2', '32 33 H 13.91 -10.80 H 14.73 -10.77 C:13 16.82 -13.47 C:8007 21.40 -15.36 C:14 14.33 -7.01 C:8005 20.62 -9.03 C:15 10.24 -11.69 O 21.88 -12.98 O 17.84 -8.43 O 14.33 -15.30 O 11.80 -6.89 O 9.29 -8.83 C:8003 20.09 -11.36 C:1 13.02 -9.11 C:5 12.70 -10.50 C:8004 19.15 -12.43 C:9 15.64 -9.11 O 19.59 -13.75 O 17.35 -10.79 O 13.18 -13.03 C:8006 20.96 -14.03 C:10 14.33 -8.47 C:8002 19.66 -10.05 C:4 11.12 -10.50 C:11 15.47 -13.03 C:8001 18.28 -9.76 C:12 14.33 -13.85 C:2 11.80 -8.29 C:3 10.64 -9.18 C:8 15.97 -10.50 C:6 13.61 -11.65 C:7 15.05 -11.65 31 1 -1 32 2 -2 3 25 2 4 21 1 5 22 1 6 23 1 7 24 1 8 21 2 9 26 2 10 27 2 28 11 -2 29 12 -1 13 16 1 13 23 2 14 22 2 14 28 1 15 24 2 15 31 1 16 18 1 17 22 1 17 30 1 18 21 1 19 26 1 30 19 -1 20 27 1 20 31 1 23 26 1 24 29 1 25 27 1 25 32 1 28 29 1 30 32 1 31 32 1', '32 33 H 13.91 -10.80 H 14.73 -10.77 C 16.82 -13.47 C 21.40 -15.36 C 14.33 -7.01 C 20.62 -9.03 C 10.24 -11.69 O 21.88 -12.98 O 17.84 -8.43 O 14.33 -15.30 O 11.80 -6.89 O 9.29 -8.83 C 20.09 -11.36 C 13.02 -9.11 C 12.70 -10.50 C 19.15 -12.43 C 15.64 -9.11 O 19.59 -13.75 O 17.35 -10.79 O 13.18 -13.03 C 20.96 -14.03 C 14.33 -8.47 C 19.66 -10.05 C 11.12 -10.50 C 15.47 -13.03 C 18.28 -9.76 C 14.33 -13.85 C 11.80 -8.29 C 10.64 -9.18 C 15.97 -10.50 C 13.61 -11.65 C 15.05 -11.65 31 1 -1 32 2 -2 3 25 2 4 21 1 5 22 1 6 23 1 7 24 1 8 21 2 9 26 2 10 27 2 28 11 -2 29 12 -1 13 16 1 13 23 2 14 22 2 14 28 1 15 24 2 15 31 1 16 18 1 17 22 1 17 30 1 18 21 1 19 26 1 30 19 -1 20 27 1 20 31 1 23 26 1 24 29 1 25 27 1 25 32 1 28 29 1 30 32 1 31 32 1', '32 33 H 13.91 -10.80 H 14.73 -10.77 C:122 16.82 -13.47 C:21 21.40 -15.36 C:14 14.33 -7.01 C:20 20.62 -9.03 C:20 10.24 -11.69 O 21.88 -12.98 O 17.84 -8.43 O 14.33 -15.30 O 11.80 -6.89 O 9.29 -8.83 C:141 20.09 -11.36 C:126 13.02 -9.11 C:132 12.70 -10.50 C:63 19.15 -12.43 C:44 15.64 -9.11 O 19.59 -13.75 O 17.35 -10.79 O 13.18 -13.03 C:169 20.96 -14.03 C:136 14.33 -8.47 C:127 19.66 -10.05 C:144 11.12 -10.50 C:136 15.47 -13.03 C:165 18.28 -9.76 C:171 14.33 -13.85 C:75 11.80 -8.29 C:84 10.64 -9.18 C:72 15.97 -10.50 C:75 13.61 -11.65 C:53 15.05 -11.65 31 1 -1 32 2 -2 3 25 2 4 21 1 5 22 1 6 23 1 7 24 1 8 21 2 9 26 2 10 27 2 28 11 -2 29 12 -1 13 16 1 13 23 2 14 22 2 14 28 1 15 24 2 15 31 1 16 18 1 17 22 1 17 30 1 18 21 1 19 26 1 30 19 -1 20 27 1 20 31 1 23 26 1 24 29 1 25 27 1 25 32 1 28 29 1 30 32 1 31 32 1', 'C22H28O8', 420.246, 'C', 'np04_638_10', 2512, '', '', '1', 35, NULL, NULL),
(7619, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:15])[C@@H:3](O)[C@H:2](O)[CH:1]=[C:10]([CH3:14])[CH2:9][C@@H:8](O[C:8001](=O)[C:8002](=[CH:8003][CH3:8004])[CH2:8005]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](O)[C@H](O)C=C(C)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@]1([H])C(=C)C(=O)O2', '[H][C@@:75]12[CH:132]=[C:144]([CH3:16])[C@@H:84](O)[C@H:75](O)[CH:126]=[C:137]([CH3:13])[CH2:44][C@@H:72](O[C:164](=O)[C:127](=[CH:147][CH3:20])[CH2:65]O[C:170]([CH3:21])=O)[C@@:53]1([H])[C:136](=[CH2:122])[C:171](=O)O2', '32 33 H 12.68 -10.86 H 13.50 -10.83 C:13 15.59 -13.53 C:8004 17.92 -12.49 C:8007 23.07 -8.72 C:14 13.10 -7.07 C:15 9.01 -11.75 O 21.31 -7.05 O 13.10 -15.36 O 16.61 -8.49 O 10.57 -6.95 O 8.06 -8.89 C:8003 18.86 -11.42 C:1 11.79 -9.17 C:5 11.47 -10.56 C:8005 19.39 -9.09 C:9 14.41 -9.17 O 20.75 -9.41 O 16.12 -10.85 O 11.95 -13.09 C:8006 21.71 -8.39 C:10 13.10 -8.53 C:4 9.89 -10.56 C:11 14.24 -13.09 C:12 13.10 -13.91 C:8001 17.05 -9.82 C:8002 18.43 -10.11 C:2 10.57 -8.35 C:3 9.41 -9.24 C:8 14.74 -10.56 C:6 12.38 -11.71 C:7 13.82 -11.71 31 1 -1 32 2 -2 3 24 2 4 13 1 5 21 1 6 22 1 7 23 1 8 21 2 9 25 2 10 26 2 28 11 -2 29 12 -1 13 27 2 14 22 2 14 28 1 15 23 2 15 31 1 16 18 1 16 27 1 17 22 1 17 30 1 18 21 1 19 26 1 30 19 -1 20 25 1 20 31 1 23 29 1 24 25 1 24 32 1 26 27 1 28 29 1 30 32 1 31 32 1', '32 33 H 12.68 -10.86 H 13.50 -10.83 C 15.59 -13.53 C 17.92 -12.49 C 23.07 -8.72 C 13.10 -7.07 C 9.01 -11.75 O 21.31 -7.05 O 13.10 -15.36 O 16.61 -8.49 O 10.57 -6.95 O 8.06 -8.89 C 18.86 -11.42 C 11.79 -9.17 C 11.47 -10.56 C 19.39 -9.09 C 14.41 -9.17 O 20.75 -9.41 O 16.12 -10.85 O 11.95 -13.09 C 21.71 -8.39 C 13.10 -8.53 C 9.89 -10.56 C 14.24 -13.09 C 13.10 -13.91 C 17.05 -9.82 C 18.43 -10.11 C 10.57 -8.35 C 9.41 -9.24 C 14.74 -10.56 C 12.38 -11.71 C 13.82 -11.71 31 1 -1 32 2 -2 3 24 2 4 13 1 5 21 1 6 22 1 7 23 1 8 21 2 9 25 2 10 26 2 28 11 -2 29 12 -1 13 27 2 14 22 2 14 28 1 15 23 2 15 31 1 16 18 1 16 27 1 17 22 1 17 30 1 18 21 1 19 26 1 30 19 -1 20 25 1 20 31 1 23 29 1 24 25 1 24 32 1 26 27 1 28 29 1 30 32 1 31 32 1', '32 33 H 12.68 -10.86 H 13.50 -10.83 C:122 15.59 -13.53 C:20 17.92 -12.49 C:21 23.07 -8.72 C:13 13.10 -7.07 C:16 9.01 -11.75 O 21.31 -7.05 O 13.10 -15.36 O 16.61 -8.49 O 10.57 -6.95 O 8.06 -8.89 C:147 18.86 -11.42 C:126 11.79 -9.17 C:132 11.47 -10.56 C:65 19.39 -9.09 C:44 14.41 -9.17 O 20.75 -9.41 O 16.12 -10.85 O 11.95 -13.09 C:170 21.71 -8.39 C:137 13.10 -8.53 C:144 9.89 -10.56 C:136 14.24 -13.09 C:171 13.10 -13.91 C:164 17.05 -9.82 C:127 18.43 -10.11 C:75 10.57 -8.35 C:84 9.41 -9.24 C:72 14.74 -10.56 C:75 12.38 -11.71 C:53 13.82 -11.71 31 1 -1 32 2 -2 3 24 2 4 13 1 5 21 1 6 22 1 7 23 1 8 21 2 9 25 2 10 26 2 28 11 -2 29 12 -1 13 27 2 14 22 2 14 28 1 15 23 2 15 31 1 16 18 1 16 27 1 17 22 1 17 30 1 18 21 1 19 26 1 30 19 -1 20 25 1 20 31 1 23 29 1 24 25 1 24 32 1 26 27 1 28 29 1 30 32 1 31 32 1', 'C22H28O8', 420.246, 'C', 'np04_638_10a', 2512, '', '', '1', 35, NULL, NULL),
(7620, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]13O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[CH2:9][C:10](=[CH2:14])[CH:1]2[C@H:2](O[C:2001]([CH3:2002])=O)[CH:3]=[C:4]([CH3:15])[CH:5]23', '[H][C@]13OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CCO)CC(=C)C2[C@H](OC(C)=O)C=C(C)C23', '[H][C@:80]13O[C:169](=O)[C:134](=[CH2:122])[C@:48]1([H])[C@H:68](O[C:167](=O)[C:128]([CH3:13])=[CH:141][CH2:60]O)[CH2:39][C:139](=[CH2:120])[CH:51]2[C@H:80](O[C:9999]([CH3:21])=O)[CH:126]=[C:148]([CH3:17])[CH:56]23', '31 33 H 13.87 -11.88 H 14.71 -11.85 C:14 14.29 -8.09 C:13 16.80 -14.54 C:2002 10.54 -5.87 C:8005 20.57 -10.14 C:15 10.18 -12.68 O 9.32 -7.97 O 17.83 -9.54 O 14.29 -16.38 O 21.81 -14.14 C:8003 20.04 -12.49 C:3 10.59 -10.25 C:8004 21.40 -12.80 C:9 15.60 -10.18 O 11.74 -7.96 O 17.32 -11.89 O 13.11 -14.10 C:2001 10.54 -7.27 C:10 14.29 -9.54 C:8002 19.62 -11.17 C:4 11.06 -11.60 C:11 15.43 -14.10 C:8001 18.26 -10.88 C:12 14.29 -14.93 C:2 11.74 -9.36 C:8 15.95 -11.60 C:1 12.96 -10.18 C:5 12.63 -11.60 C:6 13.55 -12.72 C:7 15.01 -12.72 30 1 -1 31 2 -2 3 20 2 4 23 2 5 19 1 6 21 1 7 22 1 8 19 2 9 24 2 10 25 2 11 14 1 12 14 1 12 21 2 13 22 2 13 26 1 15 20 1 15 27 1 16 19 1 26 16 -1 17 24 1 27 17 -1 18 25 1 18 30 1 20 28 1 21 24 1 22 29 1 23 25 1 23 31 1 26 28 1 27 31 1 28 29 1 29 30 1 30 31 1', '31 33 H 13.87 -11.88 H 14.71 -11.85 C 14.29 -8.09 C 16.80 -14.54 C 10.54 -5.87 C 20.57 -10.14 C 10.18 -12.68 O 9.32 -7.97 O 17.83 -9.54 O 14.29 -16.38 O 21.81 -14.14 C 20.04 -12.49 C 10.59 -10.25 C 21.40 -12.80 C 15.60 -10.18 O 11.74 -7.96 O 17.32 -11.89 O 13.11 -14.10 C 10.54 -7.27 C 14.29 -9.54 C 19.62 -11.17 C 11.06 -11.60 C 15.43 -14.10 C 18.26 -10.88 C 14.29 -14.93 C 11.74 -9.36 C 15.95 -11.60 C 12.96 -10.18 C 12.63 -11.60 C 13.55 -12.72 C 15.01 -12.72 30 1 -1 31 2 -2 3 20 2 4 23 2 5 19 1 6 21 1 7 22 1 8 19 2 9 24 2 10 25 2 11 14 1 12 14 1 12 21 2 13 22 2 13 26 1 15 20 1 15 27 1 16 19 1 26 16 -1 17 24 1 27 17 -1 18 25 1 18 30 1 20 28 1 21 24 1 22 29 1 23 25 1 23 31 1 26 28 1 27 31 1 28 29 1 29 30 1 30 31 1', '31 33 H 13.87 -11.88 H 14.71 -11.85 C:120 14.29 -8.09 C:122 16.80 -14.54 C:21 10.54 -5.87 C:13 20.57 -10.14 C:17 10.18 -12.68 O 9.32 -7.97 O 17.83 -9.54 O 14.29 -16.38 O 21.81 -14.14 C:141 20.04 -12.49 C:126 10.59 -10.25 C:60 21.40 -12.80 C:39 15.60 -10.18 O 11.74 -7.96 O 17.32 -11.89 O 13.11 -14.10 C 10.54 -7.27 C:139 14.29 -9.54 C:128 19.62 -11.17 C:148 11.06 -11.60 C:134 15.43 -14.10 C:167 18.26 -10.88 C:169 14.29 -14.93 C:80 11.74 -9.36 C:68 15.95 -11.60 C:51 12.96 -10.18 C:56 12.63 -11.60 C:80 13.55 -12.72 C:48 15.01 -12.72 30 1 -1 31 2 -2 3 20 2 4 23 2 5 19 1 6 21 1 7 22 1 8 19 2 9 24 2 10 25 2 11 14 1 12 14 1 12 21 2 13 22 2 13 26 1 15 20 1 15 27 1 16 19 1 26 16 -1 17 24 1 27 17 -1 18 25 1 18 30 1 20 28 1 21 24 1 22 29 1 23 25 1 23 31 1 26 28 1 27 31 1 28 29 1 29 30 1 30 31 1', 'C22H26O7', 402.247, 'C', 'np04_638_13', 2512, '8beta-(4''-hydroxytiglyloxy)-2beta-hydroxy-1alphaH,5alphaH,6betaH,7betaH-guai-3,10(14),11(13)-trien-6,12-olide', '', '1', 35, NULL, NULL),
(7621, '', '5alpha,7alpha,10betaH-3-Patchoulen-2-one', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[H][C@@:5]12[CH2:6][C@@H:7]3[CH2:8][CH2:9][C@@H:10]([CH3:15])[C@:1]1([C:2](=O)[CH:3]=[C:4]2[CH3:14])[C:11]3([CH3:12])[CH3:13]', '[H][C@@]12C[C@@H]3CC[C@@H](C)[C@]1(C(=O)C=C2C)C3(C)C', '[H][C@@:59]12[CH2:45][C@@H:58]3[CH2:27][CH2:40][C@@H:44]([CH3:15])[C@:66]1([C:204](=O)[CH:126]=[C:165]2[CH3:26])[C:43]3([CH3:28])[CH3:27]', '17 19 H 15.09 -13.12 C:14 13.33 -13.87 C:15 15.89 -8.44 C:13 17.62 -11.24 C:12 16.72 -10.42 O 13.33 -8.92 C:3 12.91 -11.40 C:9 17.62 -10.11 C:8 18.22 -11.40 C:6 16.22 -12.98 C:4 13.76 -12.54 C:2 13.76 -10.25 C:10 16.22 -9.80 C:7 17.62 -12.67 C:11 16.49 -11.70 C:5 15.11 -12.10 C:1 15.11 -10.68 16 1 -2 2 11 1 13 3 -2 4 15 1 5 15 1 6 12 2 7 11 2 7 12 1 8 9 1 8 13 1 9 14 1 10 14 1 10 16 1 11 16 1 12 17 1 13 17 1 14 15 -1 17 15 -1 16 17 1', '17 19 H 15.09 -13.12 C 13.33 -13.87 C 15.89 -8.44 C 17.62 -11.24 C 16.72 -10.42 O 13.33 -8.92 C 12.91 -11.40 C 17.62 -10.11 C 18.22 -11.40 C 16.22 -12.98 C 13.76 -12.54 C 13.76 -10.25 C 16.22 -9.80 C 17.62 -12.67 C 16.49 -11.70 C 15.11 -12.10 C 15.11 -10.68 16 1 -2 2 11 1 13 3 -2 4 15 1 5 15 1 6 12 2 7 11 2 7 12 1 8 9 1 8 13 1 9 14 1 10 14 1 10 16 1 11 16 1 12 17 1 13 17 1 14 15 -1 17 15 -1 16 17 1', '17 19 H 15.09 -13.12 C:26 13.33 -13.87 C:15 15.89 -8.44 C:27 17.62 -11.24 C:28 16.72 -10.42 O 13.33 -8.92 C:126 12.91 -11.40 C:40 17.62 -10.11 C:27 18.22 -11.40 C:45 16.22 -12.98 C:165 13.76 -12.54 C:204 13.76 -10.25 C:44 16.22 -9.80 C:58 17.62 -12.67 C:43 16.49 -11.70 C:59 15.11 -12.10 C:66 15.11 -10.68 16 1 -2 2 11 1 13 3 -2 4 15 1 5 15 1 6 12 2 7 11 2 7 12 1 8 9 1 8 13 1 9 14 1 10 14 1 10 16 1 11 16 1 12 17 1 13 17 1 14 15 -1 17 15 -1 16 17 1', 'C15H22O', 218.168, 'C', 'np04_914_1', 31, '', '', '1', 35, NULL, NULL),
(7622, '', '5alpha,7alpha,10betaH-4(14)-Patchoulen-2alpha-ol', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[H][C@@:5]12[CH2:6][C@@H:7]3[CH2:8][CH2:9][C@@H:10]([CH3:15])[C@:1]1([C@@H:2](O)[CH2:3][C:4]2=[CH2:14])[C:11]3([CH3:12])[CH3:13]', '[H][C@@]12C[C@@H]3CC[C@@H](C)[C@]1([C@@H](O)CC2=C)C3(C)C', '[H][C@@:53]12[CH2:43][C@@H:61]3[CH2:27][CH2:40][C@@H:45]([CH3:15])[C@:58]1([C@@H:73](O)[CH2:40][C:149]2=[CH2:108])[C:42]3([CH3:26])[CH3:27]', '17 19 H 15.10 -13.13 C:14 13.34 -13.88 C:15 15.90 -8.45 C:12 16.73 -10.43 C:13 17.63 -11.25 O 13.35 -8.92 C:9 17.63 -10.12 C:8 18.24 -11.41 C:3 12.92 -11.41 C:6 16.23 -12.99 C:4 13.77 -12.55 C:10 16.23 -9.81 C:2 13.77 -10.26 C:7 17.63 -12.68 C:5 15.12 -12.11 C:11 16.50 -11.71 C:1 15.12 -10.69 15 1 -2 2 11 2 12 3 -2 4 16 1 5 16 1 13 6 -2 7 8 1 7 12 1 8 14 1 9 11 1 9 13 1 10 14 1 10 15 1 11 15 1 12 17 1 13 17 1 14 16 -1 15 17 1 17 16 -1', '17 19 H 15.10 -13.13 C 13.34 -13.88 C 15.90 -8.45 C 16.73 -10.43 C 17.63 -11.25 O 13.35 -8.92 C 17.63 -10.12 C 18.24 -11.41 C 12.92 -11.41 C 16.23 -12.99 C 13.77 -12.55 C 16.23 -9.81 C 13.77 -10.26 C 17.63 -12.68 C 15.12 -12.11 C 16.50 -11.71 C 15.12 -10.69 15 1 -2 2 11 2 12 3 -2 4 16 1 5 16 1 13 6 -2 7 8 1 7 12 1 8 14 1 9 11 1 9 13 1 10 14 1 10 15 1 11 15 1 12 17 1 13 17 1 14 16 -1 15 17 1 17 16 -1', '17 19 H 15.10 -13.13 C:108 13.34 -13.88 C:15 15.90 -8.45 C:26 16.73 -10.43 C:27 17.63 -11.25 O 13.35 -8.92 C:40 17.63 -10.12 C:27 18.24 -11.41 C:40 12.92 -11.41 C:43 16.23 -12.99 C:149 13.77 -12.55 C:45 16.23 -9.81 C:73 13.77 -10.26 C:61 17.63 -12.68 C:53 15.12 -12.11 C:42 16.50 -11.71 C:58 15.12 -10.69 15 1 -2 2 11 2 12 3 -2 4 16 1 5 16 1 13 6 -2 7 8 1 7 12 1 8 14 1 9 11 1 9 13 1 10 14 1 10 15 1 11 15 1 12 17 1 13 17 1 14 16 -1 15 17 1 17 16 -1', 'C15H24O', 220.168, 'C', 'np04_914_2', 31, '', '', '1', 35, NULL, NULL),
(7623, '', '9alpha,10beta-Dihydroxy-2beta,4beta-peroxy-1r,5beta,7rH-guaiane', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:5]12[CH2:6][C@H:7]([CH:11]([CH3:13])[CH3:12])[CH2:8][C@@H:9](O)[C@:10]([CH3:14])(O)[C@:1]1([H])[C@H:2]3[CH2:3][C@:4]2([CH3:15])OO3', '[H][C@]12C[C@H](C(C)C)C[C@@H](O)[C@](C)(O)[C@]1([H])[C@H]3C[C@]2(C)OO3', '[H][C@:62]12[CH2:32][C@H:48]([CH:29]([CH3:21])[CH3:21])[CH2:27][C@@H:87](O)[C@:77]([CH3:22])(O)[C@:42]1([H])[C@H:69]3[CH2:30][C@:87]2([CH3:32])OO3', '21 23 H 14.66 -11.95 H 15.42 -8.54 C:13 19.21 -13.32 C:12 17.01 -14.51 C:14 17.14 -7.81 C:15 12.58 -12.12 O 18.83 -8.78 O 15.76 -7.83 C:8 18.07 -10.97 C:3 12.96 -9.68 C:6 15.77 -12.08 O 12.32 -8.77 O 11.96 -10.15 C:11 17.79 -13.32 C:9 17.74 -9.61 C:7 17.18 -12.08 C:2 14.05 -8.80 C:10 16.47 -8.99 C:4 13.41 -11.00 C:5 14.90 -10.97 C:1 15.22 -9.61 20 1 -1 21 2 -2 3 14 1 4 14 1 18 5 -2 19 6 -2 15 7 -2 18 8 -1 9 15 1 9 16 1 10 17 1 10 19 1 11 16 1 11 20 1 12 13 1 17 12 -1 13 19 1 16 14 -1 15 18 1 17 21 1 18 21 1 19 20 1 20 21 1', '21 23 H 14.66 -11.95 H 15.42 -8.54 C 19.21 -13.32 C 17.01 -14.51 C 17.14 -7.81 C 12.58 -12.12 O 18.83 -8.78 O 15.76 -7.83 C 18.07 -10.97 C 12.96 -9.68 C 15.77 -12.08 O 12.32 -8.77 O 11.96 -10.15 C 17.79 -13.32 C 17.74 -9.61 C 17.18 -12.08 C 14.05 -8.80 C 16.47 -8.99 C 13.41 -11.00 C 14.90 -10.97 C 15.22 -9.61 20 1 -1 21 2 -2 3 14 1 4 14 1 18 5 -2 19 6 -2 15 7 -2 18 8 -1 9 15 1 9 16 1 10 17 1 10 19 1 11 16 1 11 20 1 12 13 1 17 12 -1 13 19 1 16 14 -1 15 18 1 17 21 1 18 21 1 19 20 1 20 21 1', '21 23 H 14.66 -11.95 H 15.42 -8.54 C:21 19.21 -13.32 C:21 17.01 -14.51 C:22 17.14 -7.81 C:32 12.58 -12.12 O 18.83 -8.78 O 15.76 -7.83 C:27 18.07 -10.97 C:30 12.96 -9.68 C:32 15.77 -12.08 O 12.32 -8.77 O 11.96 -10.15 C:29 17.79 -13.32 C:87 17.74 -9.61 C:48 17.18 -12.08 C:69 14.05 -8.80 C:77 16.47 -8.99 C:87 13.41 -11.00 C:62 14.90 -10.97 C:42 15.22 -9.61 20 1 -1 21 2 -2 3 14 1 4 14 1 18 5 -2 19 6 -2 15 7 -2 18 8 -1 9 15 1 9 16 1 10 17 1 10 19 1 11 16 1 11 20 1 12 13 1 17 12 -1 13 19 1 16 14 -1 15 18 1 17 21 1 18 21 1 19 20 1 20 21 1', 'C15H26O4', 270.174, 'C', 'np04_914_3', 31, '', '', '1', 35, NULL, NULL),
(7624, 'Eupalinilide A', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH:2]=[CH:3][C@@:4]([CH3:15])(O)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]2([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[CH2:9][C@:10]3(O)[CH2:14]Cl', '[H][C@@]13C=C[C@@](C)(O)[C@]1([H])[C@@]2([H])OC(=O)C(=C)[C@]2([H])[C@H](OC(=O)C(C)=CCO)C[C@]3(O)CCl', '[H][C@@:56]13[CH:131]=[CH:139][C@@:84]([CH3:24])(O)[C@:55]1([H])[C@@:77]2([H])O[C:169](=O)[C:134](=[CH2:123])[C@:49]2([H])[C@H:66](O[C:166](=O)[C:128]([CH3:13])=[CH:141][CH2:60]O)[CH2:42][C@:75]3(O)[CH2:52]Cl', '32 34 H 12.67 -7.97 H 13.36 -10.66 H 14.22 -10.63 H 11.85 -11.40 C:13 16.38 -13.40 C:8005 19.63 -11.18 C:15 10.27 -11.74 O 17.36 -8.25 O 13.79 -15.27 O 21.94 -10.38 O 9.19 -10.85 O 13.07 -7.04 Cl 15.88 -7.01 C:8003 20.10 -8.79 C:3 10.01 -8.99 C:2 11.19 -8.07 C:8004 21.48 -9.06 C:14 14.49 -7.02 C:9 15.17 -8.92 O 16.89 -10.63 O 12.61 -12.95 C:8002 19.18 -9.85 C:11 14.99 -12.95 C:8001 17.81 -9.58 C:12 13.79 -13.79 C:8 15.52 -10.36 C:4 10.50 -10.36 C:1 12.45 -8.92 C:6 13.06 -11.54 C:7 14.56 -11.54 C:5 12.11 -10.36 C:10 13.79 -8.26 28 1 -2 29 2 -1 30 3 -2 31 4 -2 5 23 2 6 22 1 27 7 -1 8 24 2 9 25 2 10 17 1 27 11 -2 32 12 -2 13 18 1 14 17 1 14 22 2 15 16 2 15 27 1 16 28 1 32 18 -1 19 26 1 19 32 1 20 24 1 26 20 -1 21 25 1 21 29 1 22 24 1 23 25 1 23 30 1 26 30 1 27 31 1 28 31 1 28 32 1 29 30 1 29 31 1', '32 34 H 12.67 -7.97 H 13.36 -10.66 H 14.22 -10.63 H 11.85 -11.40 C 16.38 -13.40 C 19.63 -11.18 C 10.27 -11.74 O 17.36 -8.25 O 13.79 -15.27 O 21.94 -10.38 O 9.19 -10.85 O 13.07 -7.04 Cl 15.88 -7.01 C 20.10 -8.79 C 10.01 -8.99 C 11.19 -8.07 C 21.48 -9.06 C 14.49 -7.02 C 15.17 -8.92 O 16.89 -10.63 O 12.61 -12.95 C 19.18 -9.85 C 14.99 -12.95 C 17.81 -9.58 C 13.79 -13.79 C 15.52 -10.36 C 10.50 -10.36 C 12.45 -8.92 C 13.06 -11.54 C 14.56 -11.54 C 12.11 -10.36 C 13.79 -8.26 28 1 -2 29 2 -1 30 3 -2 31 4 -2 5 23 2 6 22 1 27 7 -1 8 24 2 9 25 2 10 17 1 27 11 -2 32 12 -2 13 18 1 14 17 1 14 22 2 15 16 2 15 27 1 16 28 1 32 18 -1 19 26 1 19 32 1 20 24 1 26 20 -1 21 25 1 21 29 1 22 24 1 23 25 1 23 30 1 26 30 1 27 31 1 28 31 1 28 32 1 29 30 1 29 31 1', '32 34 H 12.67 -7.97 H 13.36 -10.66 H 14.22 -10.63 H 11.85 -11.40 C:123 16.38 -13.40 C:13 19.63 -11.18 C:24 10.27 -11.74 O 17.36 -8.25 O 13.79 -15.27 O 21.94 -10.38 O 9.19 -10.85 O 13.07 -7.04 Cl 15.88 -7.01 C:141 20.10 -8.79 C:139 10.01 -8.99 C:131 11.19 -8.07 C:60 21.48 -9.06 C:52 14.49 -7.02 C:42 15.17 -8.92 O 16.89 -10.63 O 12.61 -12.95 C:128 19.18 -9.85 C:134 14.99 -12.95 C:166 17.81 -9.58 C:169 13.79 -13.79 C:66 15.52 -10.36 C:84 10.50 -10.36 C:56 12.45 -8.92 C:77 13.06 -11.54 C:49 14.56 -11.54 C:55 12.11 -10.36 C:75 13.79 -8.26 28 1 -2 29 2 -1 30 3 -2 31 4 -2 5 23 2 6 22 1 27 7 -1 8 24 2 9 25 2 10 17 1 27 11 -2 32 12 -2 13 18 1 14 17 1 14 22 2 15 16 2 15 27 1 16 28 1 32 18 -1 19 26 1 19 32 1 20 24 1 26 20 -1 21 25 1 21 29 1 22 24 1 23 25 1 23 30 1 26 30 1 27 31 1 28 31 1 28 32 1 29 30 1 29 31 1', 'C20H25ClO7', 412.694, 'C', 'np04_1470_1', 934, '', '', '1', 35, 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
(7625, 'Eupalinilide B', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH:2]=[CH:3][C@@:4]([CH3:15])(O)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]2([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[CH2:9][C:10]3=[CH2:14]', '[H][C@@]13C=C[C@@](C)(O)[C@]1([H])[C@@]2([H])OC(=O)C(=C)[C@]2([H])[C@H](OC(=O)C(C)=CCO)CC3=C', '[H][C@@:52]13[CH:133]=[CH:139][C@@:83]([CH3:29])(O)[C@:54]1([H])[C@@:77]2([H])O[C:169](=O)[C:135](=[CH2:122])[C@:49]2([H])[C@H:67](O[C:167](=O)[C:128]([CH3:13])=[CH:142][CH2:60]O)[CH2:43][C:143]3=[CH2:118]', '30 32 H 12.69 -8.05 H 13.38 -10.74 H 14.23 -10.71 H 11.87 -11.49 C:14 13.80 -6.94 C:13 16.39 -13.49 C:8005 19.66 -11.27 C:15 10.29 -11.83 O 17.40 -8.33 O 13.80 -15.35 O 21.96 -10.48 O 9.21 -10.94 C:8003 20.13 -8.88 C:2 11.21 -8.15 C:3 10.03 -9.07 C:8004 21.51 -9.16 C:9 15.18 -9.00 O 16.91 -10.71 O 12.63 -13.04 C:8002 19.21 -9.94 C:10 13.80 -8.34 C:11 15.00 -13.04 C:8001 17.84 -9.66 C:12 13.80 -13.87 C:8 15.53 -10.44 C:1 12.47 -9.00 C:4 10.52 -10.44 C:6 13.08 -11.63 C:7 14.57 -11.63 C:5 12.13 -10.44 26 1 -2 28 2 -1 29 3 -2 30 4 -2 5 21 2 6 22 2 7 20 1 27 8 -1 9 23 2 10 24 2 11 16 1 27 12 -2 13 16 1 13 20 2 14 15 2 14 26 1 15 27 1 17 21 1 17 25 1 18 23 1 25 18 -1 19 24 1 19 28 1 20 23 1 21 26 1 22 24 1 22 29 1 25 29 1 26 30 1 27 30 1 28 29 1 28 30 1', '30 32 H 12.69 -8.05 H 13.38 -10.74 H 14.23 -10.71 H 11.87 -11.49 C 13.80 -6.94 C 16.39 -13.49 C 19.66 -11.27 C 10.29 -11.83 O 17.40 -8.33 O 13.80 -15.35 O 21.96 -10.48 O 9.21 -10.94 C 20.13 -8.88 C 11.21 -8.15 C 10.03 -9.07 C 21.51 -9.16 C 15.18 -9.00 O 16.91 -10.71 O 12.63 -13.04 C 19.21 -9.94 C 13.80 -8.34 C 15.00 -13.04 C 17.84 -9.66 C 13.80 -13.87 C 15.53 -10.44 C 12.47 -9.00 C 10.52 -10.44 C 13.08 -11.63 C 14.57 -11.63 C 12.13 -10.44 26 1 -2 28 2 -1 29 3 -2 30 4 -2 5 21 2 6 22 2 7 20 1 27 8 -1 9 23 2 10 24 2 11 16 1 27 12 -2 13 16 1 13 20 2 14 15 2 14 26 1 15 27 1 17 21 1 17 25 1 18 23 1 25 18 -1 19 24 1 19 28 1 20 23 1 21 26 1 22 24 1 22 29 1 25 29 1 26 30 1 27 30 1 28 29 1 28 30 1', '30 32 H 12.69 -8.05 H 13.38 -10.74 H 14.23 -10.71 H 11.87 -11.49 C:118 13.80 -6.94 C:122 16.39 -13.49 C:13 19.66 -11.27 C:29 10.29 -11.83 O 17.40 -8.33 O 13.80 -15.35 O 21.96 -10.48 O 9.21 -10.94 C:142 20.13 -8.88 C:133 11.21 -8.15 C:139 10.03 -9.07 C:60 21.51 -9.16 C:43 15.18 -9.00 O 16.91 -10.71 O 12.63 -13.04 C:128 19.21 -9.94 C:143 13.80 -8.34 C:135 15.00 -13.04 C:167 17.84 -9.66 C:169 13.80 -13.87 C:67 15.53 -10.44 C:52 12.47 -9.00 C:83 10.52 -10.44 C:77 13.08 -11.63 C:49 14.57 -11.63 C:54 12.13 -10.44 26 1 -2 28 2 -1 29 3 -2 30 4 -2 5 21 2 6 22 2 7 20 1 27 8 -1 9 23 2 10 24 2 11 16 1 27 12 -2 13 16 1 13 20 2 14 15 2 14 26 1 15 27 1 17 21 1 17 25 1 18 23 1 25 18 -1 19 24 1 19 28 1 20 23 1 21 26 1 22 24 1 22 29 1 25 29 1 26 30 1 27 30 1 28 29 1 28 30 1', 'C20H24O6', 360.242, 'C', 'np04_1470_2', 934, '', '', '1', 35, NULL, NULL),
(7626, 'Eupalinilide C', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]12O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[CH2:9][C@:10]4(O)[CH2:14]O[C@@H:2]3[CH:3]=[C:4]([CH3:15])[C@@:5]2([H])[C@@:1]34[H]', '[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CCO)C[C@]4(O)CO[C@@H]3C=C(C)[C@@]2([H])[C@@]34[H]', '[H][C@:77]12O[C:169](=O)[C:134](=[CH2:123])[C@:47]1([H])[C@H:66](O[C:166](=O)[C:128]([CH3:13])=[CH:141][CH2:60]O)[CH2:38][C@:82]4(O)[CH2:79]O[C@@H:88]3[CH:127]=[C:146]([CH3:15])[C@@:54]2([H])[C@@:56]34[H]', '31 34 H 13.13 -10.72 H 13.99 -10.68 H 11.61 -11.48 H 12.43 -8.02 C:13 16.16 -13.48 C:8005 19.43 -11.16 C:15 9.38 -11.51 O 17.10 -8.28 O 13.55 -15.34 O 21.71 -10.34 O 14.23 -7.08 C:8003 19.85 -8.78 C:3 9.76 -9.04 C:8004 21.23 -9.03 C:14 12.98 -6.99 C:9 14.94 -8.97 O 11.67 -6.99 O 16.66 -10.66 O 12.38 -13.03 C:8002 18.95 -9.85 C:4 10.25 -10.41 C:11 14.76 -13.03 C:8001 17.57 -9.60 C:12 13.55 -13.87 C:2 10.94 -8.12 C:8 15.28 -10.41 C:6 12.82 -11.62 C:7 14.32 -11.62 C:5 11.87 -10.41 C:1 12.21 -8.97 C:10 13.55 -8.30 27 1 -1 28 2 -2 29 3 -2 30 4 -2 5 22 2 6 20 1 7 21 1 8 23 2 9 24 2 10 14 1 31 11 -2 12 14 1 12 20 2 13 21 2 13 25 1 15 17 1 31 15 -1 16 26 1 16 31 1 25 17 -1 18 23 1 26 18 -1 19 24 1 19 27 1 20 23 1 21 29 1 22 24 1 22 28 1 25 30 1 26 28 1 27 28 1 27 29 1 29 30 1 30 31 1', '31 34 H 13.13 -10.72 H 13.99 -10.68 H 11.61 -11.48 H 12.43 -8.02 C 16.16 -13.48 C 19.43 -11.16 C 9.38 -11.51 O 17.10 -8.28 O 13.55 -15.34 O 21.71 -10.34 O 14.23 -7.08 C 19.85 -8.78 C 9.76 -9.04 C 21.23 -9.03 C 12.98 -6.99 C 14.94 -8.97 O 11.67 -6.99 O 16.66 -10.66 O 12.38 -13.03 C 18.95 -9.85 C 10.25 -10.41 C 14.76 -13.03 C 17.57 -9.60 C 13.55 -13.87 C 10.94 -8.12 C 15.28 -10.41 C 12.82 -11.62 C 14.32 -11.62 C 11.87 -10.41 C 12.21 -8.97 C 13.55 -8.30 27 1 -1 28 2 -2 29 3 -2 30 4 -2 5 22 2 6 20 1 7 21 1 8 23 2 9 24 2 10 14 1 31 11 -2 12 14 1 12 20 2 13 21 2 13 25 1 15 17 1 31 15 -1 16 26 1 16 31 1 25 17 -1 18 23 1 26 18 -1 19 24 1 19 27 1 20 23 1 21 29 1 22 24 1 22 28 1 25 30 1 26 28 1 27 28 1 27 29 1 29 30 1 30 31 1', '31 34 H 13.13 -10.72 H 13.99 -10.68 H 11.61 -11.48 H 12.43 -8.02 C:123 16.16 -13.48 C:13 19.43 -11.16 C:15 9.38 -11.51 O 17.10 -8.28 O 13.55 -15.34 O 21.71 -10.34 O 14.23 -7.08 C:141 19.85 -8.78 C:127 9.76 -9.04 C:60 21.23 -9.03 C:79 12.98 -6.99 C:38 14.94 -8.97 O 11.67 -6.99 O 16.66 -10.66 O 12.38 -13.03 C:128 18.95 -9.85 C:146 10.25 -10.41 C:134 14.76 -13.03 C:166 17.57 -9.60 C:169 13.55 -13.87 C:88 10.94 -8.12 C:66 15.28 -10.41 C:77 12.82 -11.62 C:47 14.32 -11.62 C:54 11.87 -10.41 C:56 12.21 -8.97 C:82 13.55 -8.30 27 1 -1 28 2 -2 29 3 -2 30 4 -2 5 22 2 6 20 1 7 21 1 8 23 2 9 24 2 10 14 1 31 11 -2 12 14 1 12 20 2 13 21 2 13 25 1 15 17 1 31 15 -1 16 26 1 16 31 1 25 17 -1 18 23 1 26 18 -1 19 24 1 19 27 1 20 23 1 21 29 1 22 24 1 22 28 1 25 30 1 26 28 1 27 28 1 27 29 1 29 30 1 30 31 1', 'C20H24O7', 376.242, 'C', 'np04_1470_3', 934, '', '', '1', 35, NULL, NULL),
(7627, 'Eupalinilide D', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]12O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O)[CH2:9][C@:10](O)([CH2:14]Cl)[C@:1]3([H])[C@H:2](O)[CH:3]=[C:4]([CH3:15])[C@:5]23[H]', '[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](O)C[C@](O)(CCl)[C@]3([H])[C@H](O)C=C(C)[C@]23[H]', '[H][C@:82]12O[C:171](=O)[C:135](=[CH2:122])[C@:49]1([H])[C@H:64](O)[CH2:39][C@:73](O)([CH2:55]Cl)[C@:54]3([H])[C@H:75](O)[CH:129]=[C:149]([CH3:18])[C@:52]23[H]', '25 27 H 15.67 -10.84 H 16.53 -10.81 H 14.16 -11.60 H 14.98 -8.16 C:13 18.69 -13.59 C:15 11.95 -11.63 O 16.10 -15.44 O 13.50 -6.84 O 19.21 -10.78 O 15.36 -7.26 Cl 18.16 -7.20 C:3 12.32 -9.18 C:14 16.76 -7.20 C:9 17.48 -9.11 O 14.93 -13.15 C:4 12.81 -10.54 C:11 17.30 -13.15 C:12 16.10 -13.98 C:2 13.50 -8.26 C:8 17.83 -10.54 C:6 15.37 -11.74 C:7 16.87 -11.74 C:5 14.43 -10.54 C:1 14.77 -9.11 C:10 16.10 -8.44 21 1 -1 22 2 -2 23 3 -2 24 4 -2 5 17 2 6 16 1 7 18 2 19 8 -1 20 9 -1 25 10 -2 11 13 1 12 16 2 12 19 1 25 13 -1 14 20 1 14 25 1 15 18 1 15 21 1 16 23 1 17 18 1 17 22 1 19 24 1 20 22 1 21 22 1 21 23 1 23 24 1 24 25 1', '25 27 H 15.67 -10.84 H 16.53 -10.81 H 14.16 -11.60 H 14.98 -8.16 C 18.69 -13.59 C 11.95 -11.63 O 16.10 -15.44 O 13.50 -6.84 O 19.21 -10.78 O 15.36 -7.26 Cl 18.16 -7.20 C 12.32 -9.18 C 16.76 -7.20 C 17.48 -9.11 O 14.93 -13.15 C 12.81 -10.54 C 17.30 -13.15 C 16.10 -13.98 C 13.50 -8.26 C 17.83 -10.54 C 15.37 -11.74 C 16.87 -11.74 C 14.43 -10.54 C 14.77 -9.11 C 16.10 -8.44 21 1 -1 22 2 -2 23 3 -2 24 4 -2 5 17 2 6 16 1 7 18 2 19 8 -1 20 9 -1 25 10 -2 11 13 1 12 16 2 12 19 1 25 13 -1 14 20 1 14 25 1 15 18 1 15 21 1 16 23 1 17 18 1 17 22 1 19 24 1 20 22 1 21 22 1 21 23 1 23 24 1 24 25 1', '25 27 H 15.67 -10.84 H 16.53 -10.81 H 14.16 -11.60 H 14.98 -8.16 C:122 18.69 -13.59 C:18 11.95 -11.63 O 16.10 -15.44 O 13.50 -6.84 O 19.21 -10.78 O 15.36 -7.26 Cl 18.16 -7.20 C:129 12.32 -9.18 C:55 16.76 -7.20 C:39 17.48 -9.11 O 14.93 -13.15 C:149 12.81 -10.54 C:135 17.30 -13.15 C:171 16.10 -13.98 C:75 13.50 -8.26 C:64 17.83 -10.54 C:82 15.37 -11.74 C:49 16.87 -11.74 C:52 14.43 -10.54 C:54 14.77 -9.11 C:73 16.10 -8.44 21 1 -1 22 2 -2 23 3 -2 24 4 -2 5 17 2 6 16 1 7 18 2 19 8 -1 20 9 -1 25 10 -2 11 13 1 12 16 2 12 19 1 25 13 -1 14 20 1 14 25 1 15 18 1 15 21 1 16 23 1 17 18 1 17 22 1 19 24 1 20 22 1 21 22 1 21 23 1 23 24 1 24 25 1', 'C15H19ClO5', 314.642, 'C', 'np04_1470_4', 934, '', '', '1', 35, NULL, NULL),
(7628, 'Eupalinilide E', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]12O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH3:8004])[CH2:9][C@:10](O)([CH2:14]Cl)[C@:1]3([H])[C@H:2](O)[CH:3]=[C:4]([CH3:15])[C@:5]23[H]', '[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CC)C[C@](O)(CCl)[C@]3([H])[C@H](O)C=C(C)[C@]23[H]', '[H][C@:82]12O[C:170](=O)[C:134](=[CH2:122])[C@:47]1([H])[C@H:67](O[C:167](=O)[C:128]([CH3:14])=[CH:138][CH3:12])[CH2:36][C@:74](O)([CH2:55]Cl)[C@:52]3([H])[C@H:75](O)[CH:129]=[C:150]([CH3:18])[C@:55]23[H]', '31 33 H 13.38 -10.80 H 14.24 -10.77 H 11.86 -11.56 H 12.68 -8.12 C:13 16.40 -13.57 C:8004 21.50 -9.18 C:8005 19.66 -11.30 C:15 9.64 -11.59 O 17.39 -8.39 O 13.80 -15.42 O 11.19 -6.83 O 13.07 -7.22 Cl 15.88 -7.16 C:8003 20.13 -8.92 C:3 10.02 -9.14 C:14 14.48 -7.18 C:9 15.19 -9.07 O 16.92 -10.76 O 12.63 -13.11 C:8002 19.21 -9.97 C:4 10.51 -10.50 C:11 15.00 -13.11 C:8001 17.84 -9.71 C:12 13.80 -13.95 C:2 11.19 -8.22 C:8 15.53 -10.50 C:6 13.07 -11.70 C:7 14.57 -11.70 C:5 12.12 -10.50 C:1 12.47 -9.07 C:10 13.80 -8.40 27 1 -1 28 2 -2 29 3 -2 30 4 -2 5 22 2 6 14 1 7 20 1 8 21 1 9 23 2 10 24 2 25 11 -1 31 12 -2 13 16 1 14 20 2 15 21 2 15 25 1 31 16 -1 17 26 1 17 31 1 18 23 1 26 18 -1 19 24 1 19 27 1 20 23 1 21 29 1 22 24 1 22 28 1 25 30 1 26 28 1 27 28 1 27 29 1 29 30 1 30 31 1', '31 33 H 13.38 -10.80 H 14.24 -10.77 H 11.86 -11.56 H 12.68 -8.12 C 16.40 -13.57 C 21.50 -9.18 C 19.66 -11.30 C 9.64 -11.59 O 17.39 -8.39 O 13.80 -15.42 O 11.19 -6.83 O 13.07 -7.22 Cl 15.88 -7.16 C 20.13 -8.92 C 10.02 -9.14 C 14.48 -7.18 C 15.19 -9.07 O 16.92 -10.76 O 12.63 -13.11 C 19.21 -9.97 C 10.51 -10.50 C 15.00 -13.11 C 17.84 -9.71 C 13.80 -13.95 C 11.19 -8.22 C 15.53 -10.50 C 13.07 -11.70 C 14.57 -11.70 C 12.12 -10.50 C 12.47 -9.07 C 13.80 -8.40 27 1 -1 28 2 -2 29 3 -2 30 4 -2 5 22 2 6 14 1 7 20 1 8 21 1 9 23 2 10 24 2 25 11 -1 31 12 -2 13 16 1 14 20 2 15 21 2 15 25 1 31 16 -1 17 26 1 17 31 1 18 23 1 26 18 -1 19 24 1 19 27 1 20 23 1 21 29 1 22 24 1 22 28 1 25 30 1 26 28 1 27 28 1 27 29 1 29 30 1 30 31 1', '31 33 H 13.38 -10.80 H 14.24 -10.77 H 11.86 -11.56 H 12.68 -8.12 C:122 16.40 -13.57 C:12 21.50 -9.18 C:14 19.66 -11.30 C:18 9.64 -11.59 O 17.39 -8.39 O 13.80 -15.42 O 11.19 -6.83 O 13.07 -7.22 Cl 15.88 -7.16 C:138 20.13 -8.92 C:129 10.02 -9.14 C:55 14.48 -7.18 C:36 15.19 -9.07 O 16.92 -10.76 O 12.63 -13.11 C:128 19.21 -9.97 C:150 10.51 -10.50 C:134 15.00 -13.11 C:167 17.84 -9.71 C:170 13.80 -13.95 C:75 11.19 -8.22 C:67 15.53 -10.50 C:82 13.07 -11.70 C:47 14.57 -11.70 C:55 12.12 -10.50 C:52 12.47 -9.07 C:74 13.80 -8.40 27 1 -1 28 2 -2 29 3 -2 30 4 -2 5 22 2 6 14 1 7 20 1 8 21 1 9 23 2 10 24 2 25 11 -1 31 12 -2 13 16 1 14 20 2 15 21 2 15 25 1 31 16 -1 17 26 1 17 31 1 18 23 1 26 18 -1 19 24 1 19 27 1 20 23 1 21 29 1 22 24 1 22 28 1 25 30 1 26 28 1 27 28 1 27 29 1 29 30 1 30 31 1', 'C20H25ClO6', 396.695, 'C', 'np04_1470_5', 934, '', '', '1', 35, NULL, NULL),
(7629, 'Eupalinilide F', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]12O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[CH2:9][C@:10](O)([CH2:14]O)[C@:1]3([H])[C@H:2](O)[CH:3]=[C:4]([CH3:15])[C@:5]23[H]', '[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CCO)C[C@](O)(CO)[C@]3([H])[C@H](O)C=C(C)[C@]23[H]', '[H][C@:85]12O[C:172](=O)[C:137](=[CH2:123])[C@:49]1([H])[C@H:69](O[C:169](=O)[C:129]([CH3:13])=[CH:143][CH2:60]O)[CH2:36][C@:76](O)([CH2:71]O)[C@:54]3([H])[C@H:76](O)[CH:131]=[C:150]([CH3:19])[C@:57]23[H]', '32 34 H 13.16 -10.81 H 14.02 -10.78 H 11.64 -11.57 H 12.46 -8.12 C:13 16.18 -13.57 C:8005 19.44 -11.24 C:15 9.41 -11.60 O 17.09 -8.37 O 13.58 -15.42 O 21.71 -10.42 O 15.66 -7.16 O 10.97 -6.83 O 12.85 -7.22 C:8003 19.86 -8.86 C:3 9.79 -9.14 C:8004 21.24 -9.11 C:14 14.26 -7.18 C:9 14.97 -9.07 O 16.68 -10.76 O 12.41 -13.11 C:8002 18.96 -9.93 C:4 10.30 -10.51 C:11 14.78 -13.11 C:8001 17.58 -9.69 C:12 13.58 -13.95 C:2 10.97 -8.22 C:8 15.31 -10.51 C:6 12.85 -11.71 C:7 14.35 -11.71 C:5 11.90 -10.51 C:1 12.25 -9.07 C:10 13.58 -8.40 28 1 -1 29 2 -2 30 3 -2 31 4 -2 5 23 2 6 21 1 7 22 1 8 24 2 9 25 2 10 16 1 11 17 1 26 12 -1 32 13 -2 14 16 1 14 21 2 15 22 2 15 26 1 32 17 -1 18 27 1 18 32 1 19 24 1 27 19 -1 20 25 1 20 28 1 21 24 1 22 30 1 23 25 1 23 29 1 26 31 1 27 29 1 28 29 1 28 30 1 30 31 1 31 32 1', '32 34 H 13.16 -10.81 H 14.02 -10.78 H 11.64 -11.57 H 12.46 -8.12 C 16.18 -13.57 C 19.44 -11.24 C 9.41 -11.60 O 17.09 -8.37 O 13.58 -15.42 O 21.71 -10.42 O 15.66 -7.16 O 10.97 -6.83 O 12.85 -7.22 C 19.86 -8.86 C 9.79 -9.14 C 21.24 -9.11 C 14.26 -7.18 C 14.97 -9.07 O 16.68 -10.76 O 12.41 -13.11 C 18.96 -9.93 C 10.30 -10.51 C 14.78 -13.11 C 17.58 -9.69 C 13.58 -13.95 C 10.97 -8.22 C 15.31 -10.51 C 12.85 -11.71 C 14.35 -11.71 C 11.90 -10.51 C 12.25 -9.07 C 13.58 -8.40 28 1 -1 29 2 -2 30 3 -2 31 4 -2 5 23 2 6 21 1 7 22 1 8 24 2 9 25 2 10 16 1 11 17 1 26 12 -1 32 13 -2 14 16 1 14 21 2 15 22 2 15 26 1 32 17 -1 18 27 1 18 32 1 19 24 1 27 19 -1 20 25 1 20 28 1 21 24 1 22 30 1 23 25 1 23 29 1 26 31 1 27 29 1 28 29 1 28 30 1 30 31 1 31 32 1', '32 34 H 13.16 -10.81 H 14.02 -10.78 H 11.64 -11.57 H 12.46 -8.12 C:123 16.18 -13.57 C:13 19.44 -11.24 C:19 9.41 -11.60 O 17.09 -8.37 O 13.58 -15.42 O 21.71 -10.42 O 15.66 -7.16 O 10.97 -6.83 O 12.85 -7.22 C:143 19.86 -8.86 C:131 9.79 -9.14 C:60 21.24 -9.11 C:71 14.26 -7.18 C:36 14.97 -9.07 O 16.68 -10.76 O 12.41 -13.11 C:129 18.96 -9.93 C:150 10.30 -10.51 C:137 14.78 -13.11 C:169 17.58 -9.69 C:172 13.58 -13.95 C:76 10.97 -8.22 C:69 15.31 -10.51 C:85 12.85 -11.71 C:49 14.35 -11.71 C:57 11.90 -10.51 C:54 12.25 -9.07 C:76 13.58 -8.40 28 1 -1 29 2 -2 30 3 -2 31 4 -2 5 23 2 6 21 1 7 22 1 8 24 2 9 25 2 10 16 1 11 17 1 26 12 -1 32 13 -2 14 16 1 14 21 2 15 22 2 15 26 1 32 17 -1 18 27 1 18 32 1 19 24 1 27 19 -1 20 25 1 20 28 1 21 24 1 22 30 1 23 25 1 23 29 1 26 31 1 27 29 1 28 29 1 28 30 1 30 31 1 31 32 1', 'C20H26O8', 394.241, 'M', 'np04_1470_6', 934, '', '', '1', 35, NULL, NULL),
(7630, 'Eupalinilide G', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]14O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[CH2:9][C@:10]2([CH2:14]O2)[C@:1]5([H])[C@H:2](O)[C@H:3]3O[C@@:4]3([CH3:15])[C@:5]45[H]', '[H][C@]14OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CCO)C[C@]2(CO2)[C@]5([H])[C@H](O)[C@H]3O[C@@]3(C)[C@]45[H]', '[H][C@:77]14O[C:169](=O)[C:134](=[CH2:123])[C@:48]1([H])[C@H:68](O[C:166](=O)[C:128]([CH3:13])=[CH:141][CH2:60]O)[CH2:36][C@:56]2([CH2:57]O2)[C@:49]5([H])[C@H:73](O)[C@H:65]3O[C@@:66]3([CH3:19])[C@:50]45[H]', '32 36 H 13.42 -10.84 H 14.28 -10.81 H 12.72 -8.16 H 11.90 -11.60 C:13 16.44 -13.58 C:8005 19.69 -11.32 C:15 9.68 -11.63 O 17.41 -8.41 O 13.84 -15.43 O 21.98 -10.53 O 11.23 -6.87 C:8003 20.16 -8.95 C:8004 21.53 -9.21 C:14 14.52 -7.22 C:9 15.23 -9.10 O 13.11 -7.22 O 16.95 -10.80 O 12.67 -13.12 O 9.16 -10.26 C:8002 19.24 -10.00 C:11 15.04 -13.12 C:8001 17.87 -9.74 C:12 13.84 -13.96 C:2 11.23 -8.26 C:8 15.57 -10.54 C:3 10.06 -9.17 C:6 13.11 -11.74 C:7 14.61 -11.74 C:1 12.51 -9.10 C:5 12.16 -10.54 C:4 10.55 -10.54 C:10 13.84 -8.44 27 1 -1 28 2 -2 29 3 -2 30 4 -2 5 21 2 6 20 1 31 7 -1 8 22 2 9 23 2 10 13 1 24 11 -1 12 13 1 12 20 2 14 16 1 14 32 1 15 25 1 15 32 1 32 16 -2 17 22 1 25 17 -1 18 23 1 18 27 1 26 19 -2 19 31 1 20 22 1 21 23 1 21 28 1 24 26 1 24 29 1 25 28 1 26 31 1 27 28 1 27 30 1 29 30 1 29 32 1 30 31 1', '32 36 H 13.42 -10.84 H 14.28 -10.81 H 12.72 -8.16 H 11.90 -11.60 C 16.44 -13.58 C 19.69 -11.32 C 9.68 -11.63 O 17.41 -8.41 O 13.84 -15.43 O 21.98 -10.53 O 11.23 -6.87 C 20.16 -8.95 C 21.53 -9.21 C 14.52 -7.22 C 15.23 -9.10 O 13.11 -7.22 O 16.95 -10.80 O 12.67 -13.12 O 9.16 -10.26 C 19.24 -10.00 C 15.04 -13.12 C 17.87 -9.74 C 13.84 -13.96 C 11.23 -8.26 C 15.57 -10.54 C 10.06 -9.17 C 13.11 -11.74 C 14.61 -11.74 C 12.51 -9.10 C 12.16 -10.54 C 10.55 -10.54 C 13.84 -8.44 27 1 -1 28 2 -2 29 3 -2 30 4 -2 5 21 2 6 20 1 31 7 -1 8 22 2 9 23 2 10 13 1 24 11 -1 12 13 1 12 20 2 14 16 1 14 32 1 15 25 1 15 32 1 32 16 -2 17 22 1 25 17 -1 18 23 1 18 27 1 26 19 -2 19 31 1 20 22 1 21 23 1 21 28 1 24 26 1 24 29 1 25 28 1 26 31 1 27 28 1 27 30 1 29 30 1 29 32 1 30 31 1', '32 36 H 13.42 -10.84 H 14.28 -10.81 H 12.72 -8.16 H 11.90 -11.60 C:123 16.44 -13.58 C:13 19.69 -11.32 C:19 9.68 -11.63 O 17.41 -8.41 O 13.84 -15.43 O 21.98 -10.53 O 11.23 -6.87 C:141 20.16 -8.95 C:60 21.53 -9.21 C:57 14.52 -7.22 C:36 15.23 -9.10 O 13.11 -7.22 O 16.95 -10.80 O 12.67 -13.12 O 9.16 -10.26 C:128 19.24 -10.00 C:134 15.04 -13.12 C:166 17.87 -9.74 C:169 13.84 -13.96 C:73 11.23 -8.26 C:68 15.57 -10.54 C:65 10.06 -9.17 C:77 13.11 -11.74 C:48 14.61 -11.74 C:49 12.51 -9.10 C:50 12.16 -10.54 C:66 10.55 -10.54 C:56 13.84 -8.44 27 1 -1 28 2 -2 29 3 -2 30 4 -2 5 21 2 6 20 1 31 7 -1 8 22 2 9 23 2 10 13 1 24 11 -1 12 13 1 12 20 2 14 16 1 14 32 1 15 25 1 15 32 1 32 16 -2 17 22 1 25 17 -1 18 23 1 18 27 1 26 19 -2 19 31 1 20 22 1 21 23 1 21 28 1 24 26 1 24 29 1 25 28 1 26 31 1 27 28 1 27 30 1 29 30 1 29 32 1 30 31 1', 'C20H24O8', 392.241, 'C', 'np04_1470_7', 934, '', '', '1', 35, NULL, NULL),
(7631, 'Eupalinilide H', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]13O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH3:8004])[CH2:9][C@:10](O)([CH2:14]Cl)[C@:1]4([H])[C@H:2](O)[C@H:3]2O[C@@:4]2([CH3:15])[C@:5]34[H]', '[H][C@]13OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CC)C[C@](O)(CCl)[C@]4([H])[C@H](O)[C@H]2O[C@@]2(C)[C@]34[H]', '[H][C@:78]13O[C:170](=O)[C:135](=[CH2:122])[C@:48]1([H])[C@H:67](O[C:168](=O)[C:128]([CH3:15])=[CH:139][CH3:12])[CH2:37][C@:74](O)([CH2:56]Cl)[C@:48]4([H])[C@H:72](O)[C@H:64]2O[C@@:66]2([CH3:19])[C@:50]34[H]', '32 35 H 13.64 -10.84 H 14.50 -10.81 H 12.94 -8.17 H 12.12 -11.60 C:13 16.66 -13.59 C:8004 21.72 -9.14 C:8005 19.92 -11.29 C:15 9.90 -11.63 O 17.58 -8.40 O 14.06 -15.44 O 11.45 -6.87 O 13.33 -7.23 Cl 16.14 -7.21 C:8003 20.34 -8.90 C:14 14.74 -7.23 C:9 15.45 -9.10 O 17.16 -10.79 O 12.89 -13.13 O 9.38 -10.26 C:8002 19.44 -9.97 C:11 15.26 -13.13 C:8001 18.06 -9.72 C:12 14.06 -13.97 C:2 11.45 -8.27 C:8 15.79 -10.54 C:3 10.28 -9.17 C:6 13.33 -11.74 C:7 14.83 -11.74 C:1 12.73 -9.10 C:5 12.38 -10.54 C:4 10.77 -10.54 C:10 14.06 -8.45 27 1 -1 28 2 -2 29 3 -2 30 4 -2 5 21 2 6 14 1 7 20 1 31 8 -1 9 22 2 10 23 2 24 11 -1 32 12 -2 13 15 1 14 20 2 32 15 -1 16 25 1 16 32 1 17 22 1 25 17 -1 18 23 1 18 27 1 26 19 -2 19 31 1 20 22 1 21 23 1 21 28 1 24 26 1 24 29 1 25 28 1 26 31 1 27 28 1 27 30 1 29 30 1 29 32 1 30 31 1', '32 35 H 13.64 -10.84 H 14.50 -10.81 H 12.94 -8.17 H 12.12 -11.60 C 16.66 -13.59 C 21.72 -9.14 C 19.92 -11.29 C 9.90 -11.63 O 17.58 -8.40 O 14.06 -15.44 O 11.45 -6.87 O 13.33 -7.23 Cl 16.14 -7.21 C 20.34 -8.90 C 14.74 -7.23 C 15.45 -9.10 O 17.16 -10.79 O 12.89 -13.13 O 9.38 -10.26 C 19.44 -9.97 C 15.26 -13.13 C 18.06 -9.72 C 14.06 -13.97 C 11.45 -8.27 C 15.79 -10.54 C 10.28 -9.17 C 13.33 -11.74 C 14.83 -11.74 C 12.73 -9.10 C 12.38 -10.54 C 10.77 -10.54 C 14.06 -8.45 27 1 -1 28 2 -2 29 3 -2 30 4 -2 5 21 2 6 14 1 7 20 1 31 8 -1 9 22 2 10 23 2 24 11 -1 32 12 -2 13 15 1 14 20 2 32 15 -1 16 25 1 16 32 1 17 22 1 25 17 -1 18 23 1 18 27 1 26 19 -2 19 31 1 20 22 1 21 23 1 21 28 1 24 26 1 24 29 1 25 28 1 26 31 1 27 28 1 27 30 1 29 30 1 29 32 1 30 31 1', '32 35 H 13.64 -10.84 H 14.50 -10.81 H 12.94 -8.17 H 12.12 -11.60 C:122 16.66 -13.59 C:12 21.72 -9.14 C:15 19.92 -11.29 C:19 9.90 -11.63 O 17.58 -8.40 O 14.06 -15.44 O 11.45 -6.87 O 13.33 -7.23 Cl 16.14 -7.21 C:139 20.34 -8.90 C:56 14.74 -7.23 C:37 15.45 -9.10 O 17.16 -10.79 O 12.89 -13.13 O 9.38 -10.26 C:128 19.44 -9.97 C:135 15.26 -13.13 C:168 18.06 -9.72 C:170 14.06 -13.97 C:72 11.45 -8.27 C:67 15.79 -10.54 C:64 10.28 -9.17 C:78 13.33 -11.74 C:48 14.83 -11.74 C:48 12.73 -9.10 C:50 12.38 -10.54 C:66 10.77 -10.54 C:74 14.06 -8.45 27 1 -1 28 2 -2 29 3 -2 30 4 -2 5 21 2 6 14 1 7 20 1 31 8 -1 9 22 2 10 23 2 24 11 -1 32 12 -2 13 15 1 14 20 2 32 15 -1 16 25 1 16 32 1 17 22 1 25 17 -1 18 23 1 18 27 1 26 19 -2 19 31 1 20 22 1 21 23 1 21 28 1 24 26 1 24 29 1 25 28 1 26 31 1 27 28 1 27 30 1 29 30 1 29 32 1 30 31 1', 'C20H25ClO7', 412.694, 'C', 'np04_1470_8', 934, '', '', '1', 35, NULL, NULL),
(7632, 'Eupalinilide I', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]13O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[CH2:9][C@:10](O)([CH2:14]O)[C@:1]4([H])[C@H:2](O)[C@H:3]2O[C@@:4]2([CH3:15])[C@:5]34[H]', '[H][C@]13OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CCO)C[C@](O)(CO)[C@]4([H])[C@H](O)[C@H]2O[C@@]2(C)[C@]34[H]', '[H][C@:80]13O[C:172](=O)[C:137](=[CH2:122])[C@:50]1([H])[C@H:70](O[C:169](=O)[C:129]([CH3:13])=[CH:143][CH2:60]O)[CH2:36][C@:76](O)([CH2:72]O)[C@:49]4([H])[C@H:73](O)[C@H:66]2O[C@@:67]2([CH3:20])[C@:52]34[H]', '33 36 H 13.42 -10.82 H 14.28 -10.79 H 12.72 -8.17 H 11.90 -11.58 C:13 16.44 -13.59 C:8005 19.72 -11.28 C:15 9.68 -11.61 O 17.39 -8.40 O 13.84 -15.44 O 22.00 -10.46 O 15.89 -7.54 O 11.23 -6.87 O 13.11 -7.23 C:8003 20.15 -8.89 C:8004 21.53 -9.14 C:14 14.52 -7.23 C:9 15.23 -9.09 O 16.95 -10.78 O 12.67 -13.13 O 9.16 -10.25 C:8002 19.25 -9.96 C:11 15.04 -13.13 C:8001 17.86 -9.71 C:12 13.84 -13.97 C:2 11.23 -8.27 C:8 15.57 -10.53 C:3 10.06 -9.16 C:6 13.11 -11.73 C:7 14.60 -11.73 C:1 12.51 -9.09 C:5 12.16 -10.53 C:4 10.55 -10.53 C:10 13.84 -8.45 28 1 -1 29 2 -2 30 3 -2 31 4 -2 5 22 2 6 21 1 32 7 -1 8 23 2 9 24 2 10 15 1 11 16 1 25 12 -1 33 13 -2 14 15 1 14 21 2 33 16 -1 17 26 1 17 33 1 18 23 1 26 18 -1 19 24 1 19 28 1 27 20 -2 20 32 1 21 23 1 22 24 1 22 29 1 25 27 1 25 30 1 26 29 1 27 32 1 28 29 1 28 31 1 30 31 1 30 33 1 31 32 1', '33 36 H 13.42 -10.82 H 14.28 -10.79 H 12.72 -8.17 H 11.90 -11.58 C 16.44 -13.59 C 19.72 -11.28 C 9.68 -11.61 O 17.39 -8.40 O 13.84 -15.44 O 22.00 -10.46 O 15.89 -7.54 O 11.23 -6.87 O 13.11 -7.23 C 20.15 -8.89 C 21.53 -9.14 C 14.52 -7.23 C 15.23 -9.09 O 16.95 -10.78 O 12.67 -13.13 O 9.16 -10.25 C 19.25 -9.96 C 15.04 -13.13 C 17.86 -9.71 C 13.84 -13.97 C 11.23 -8.27 C 15.57 -10.53 C 10.06 -9.16 C 13.11 -11.73 C 14.60 -11.73 C 12.51 -9.09 C 12.16 -10.53 C 10.55 -10.53 C 13.84 -8.45 28 1 -1 29 2 -2 30 3 -2 31 4 -2 5 22 2 6 21 1 32 7 -1 8 23 2 9 24 2 10 15 1 11 16 1 25 12 -1 33 13 -2 14 15 1 14 21 2 33 16 -1 17 26 1 17 33 1 18 23 1 26 18 -1 19 24 1 19 28 1 27 20 -2 20 32 1 21 23 1 22 24 1 22 29 1 25 27 1 25 30 1 26 29 1 27 32 1 28 29 1 28 31 1 30 31 1 30 33 1 31 32 1', '33 36 H 13.42 -10.82 H 14.28 -10.79 H 12.72 -8.17 H 11.90 -11.58 C:122 16.44 -13.59 C:13 19.72 -11.28 C:20 9.68 -11.61 O 17.39 -8.40 O 13.84 -15.44 O 22.00 -10.46 O 15.89 -7.54 O 11.23 -6.87 O 13.11 -7.23 C:143 20.15 -8.89 C:60 21.53 -9.14 C:72 14.52 -7.23 C:36 15.23 -9.09 O 16.95 -10.78 O 12.67 -13.13 O 9.16 -10.25 C:129 19.25 -9.96 C:137 15.04 -13.13 C:169 17.86 -9.71 C:172 13.84 -13.97 C:73 11.23 -8.27 C:70 15.57 -10.53 C:66 10.06 -9.16 C:80 13.11 -11.73 C:50 14.60 -11.73 C:49 12.51 -9.09 C:52 12.16 -10.53 C:67 10.55 -10.53 C:76 13.84 -8.45 28 1 -1 29 2 -2 30 3 -2 31 4 -2 5 22 2 6 21 1 32 7 -1 8 23 2 9 24 2 10 15 1 11 16 1 25 12 -1 33 13 -2 14 15 1 14 21 2 33 16 -1 17 26 1 17 33 1 18 23 1 26 18 -1 19 24 1 19 28 1 27 20 -2 20 32 1 21 23 1 22 24 1 22 29 1 25 27 1 25 30 1 26 29 1 27 32 1 28 29 1 28 31 1 30 31 1 30 33 1 31 32 1', 'C20H26O9', 410.24, 'M', 'np04_1470_9', 934, '', '', '1', 35, NULL, NULL),
(7633, 'Eupalinilide J', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]13O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@H:8](O[C:8001](=O)[C:8002]([CH3:8005])=[CH:8003][CH2:8004]O)[CH2:9][C@:10](O)([CH2:14]O)[C@:1]4([H])[C@H:2](O[C:2001]([CH3:2002])=O)[C@H:3]2O[C@@:4]2([CH3:15])[C@:5]34[H]', '[H][C@]13OC(=O)C(=C)[C@]1([H])[C@H](OC(=O)C(C)=CCO)C[C@](O)(CO)[C@]4([H])[C@H](OC(C)=O)[C@H]2O[C@@]2(C)[C@]34[H]', '[H][C@:77]13O[C:170](=O)[C:134](=[CH2:122])[C@:48]1([H])[C@H:67](O[C:167](=O)[C:128]([CH3:13])=[CH:142][CH2:60]O)[CH2:35][C@:74](O)([CH2:70]O)[C@:46]4([H])[C@H:74](O[C:170]([CH3:21])=O)[C@H:61]2O[C@@:65]2([CH3:19])[C@:49]34[H]', '36 39 H 13.57 -11.89 H 14.44 -11.86 H 12.86 -9.22 H 12.04 -12.65 C:13 16.59 -14.65 C:2002 8.97 -7.92 C:8005 19.88 -12.31 C:15 9.83 -12.68 O 10.16 -5.83 O 17.53 -9.45 O 13.99 -16.50 O 22.15 -11.46 O 16.07 -8.26 O 13.25 -8.28 C:8003 20.28 -9.92 C:8004 21.66 -10.15 C:14 14.68 -8.28 C:9 15.40 -10.16 O 11.37 -7.92 O 17.11 -11.84 O 12.81 -14.18 O 9.33 -11.32 C:2001 10.16 -7.22 C:8002 19.39 -11.00 C:11 15.21 -14.18 C:8001 18.01 -10.76 C:12 13.99 -15.03 C:8 15.73 -11.60 C:2 11.37 -9.32 C:3 10.21 -10.23 C:6 13.25 -12.79 C:7 14.77 -12.79 C:1 12.65 -10.16 C:5 12.30 -11.60 C:4 10.70 -11.60 C:10 13.99 -9.51 31 1 -1 32 2 -2 33 3 -2 34 4 -2 5 25 2 6 23 1 7 24 1 35 8 -1 9 23 2 10 26 2 11 27 2 12 16 1 13 17 1 36 14 -2 15 16 1 15 24 2 36 17 -1 18 28 1 18 36 1 19 23 1 29 19 -1 20 26 1 28 20 -1 21 27 1 21 31 1 30 22 -2 22 35 1 24 26 1 25 27 1 25 32 1 28 32 1 29 30 1 29 33 1 30 35 1 31 32 1 31 34 1 33 34 1 33 36 1 34 35 1', '36 39 H 13.57 -11.89 H 14.44 -11.86 H 12.86 -9.22 H 12.04 -12.65 C 16.59 -14.65 C 8.97 -7.92 C 19.88 -12.31 C 9.83 -12.68 O 10.16 -5.83 O 17.53 -9.45 O 13.99 -16.50 O 22.15 -11.46 O 16.07 -8.26 O 13.25 -8.28 C 20.28 -9.92 C 21.66 -10.15 C 14.68 -8.28 C 15.40 -10.16 O 11.37 -7.92 O 17.11 -11.84 O 12.81 -14.18 O 9.33 -11.32 C 10.16 -7.22 C 19.39 -11.00 C 15.21 -14.18 C 18.01 -10.76 C 13.99 -15.03 C 15.73 -11.60 C 11.37 -9.32 C 10.21 -10.23 C 13.25 -12.79 C 14.77 -12.79 C 12.65 -10.16 C 12.30 -11.60 C 10.70 -11.60 C 13.99 -9.51 31 1 -1 32 2 -2 33 3 -2 34 4 -2 5 25 2 6 23 1 7 24 1 35 8 -1 9 23 2 10 26 2 11 27 2 12 16 1 13 17 1 36 14 -2 15 16 1 15 24 2 36 17 -1 18 28 1 18 36 1 19 23 1 29 19 -1 20 26 1 28 20 -1 21 27 1 21 31 1 30 22 -2 22 35 1 24 26 1 25 27 1 25 32 1 28 32 1 29 30 1 29 33 1 30 35 1 31 32 1 31 34 1 33 34 1 33 36 1 34 35 1', '36 39 H 13.57 -11.89 H 14.44 -11.86 H 12.86 -9.22 H 12.04 -12.65 C:122 16.59 -14.65 C:21 8.97 -7.92 C:13 19.88 -12.31 C:19 9.83 -12.68 O 10.16 -5.83 O 17.53 -9.45 O 13.99 -16.50 O 22.15 -11.46 O 16.07 -8.26 O 13.25 -8.28 C:142 20.28 -9.92 C:60 21.66 -10.15 C:70 14.68 -8.28 C:35 15.40 -10.16 O 11.37 -7.92 O 17.11 -11.84 O 12.81 -14.18 O 9.33 -11.32 C:170 10.16 -7.22 C:128 19.39 -11.00 C:134 15.21 -14.18 C:167 18.01 -10.76 C:170 13.99 -15.03 C:67 15.73 -11.60 C:74 11.37 -9.32 C:61 10.21 -10.23 C:77 13.25 -12.79 C:48 14.77 -12.79 C:46 12.65 -10.16 C:49 12.30 -11.60 C:65 10.70 -11.60 C:74 13.99 -9.51 31 1 -1 32 2 -2 33 3 -2 34 4 -2 5 25 2 6 23 1 7 24 1 35 8 -1 9 23 2 10 26 2 11 27 2 12 16 1 13 17 1 36 14 -2 15 16 1 15 24 2 36 17 -1 18 28 1 18 36 1 19 23 1 29 19 -1 20 26 1 28 20 -1 21 27 1 21 31 1 30 22 -2 22 35 1 24 26 1 25 27 1 25 32 1 28 32 1 29 30 1 29 33 1 30 35 1 31 32 1 31 34 1 33 34 1 33 36 1 34 35 1', 'C22H28O10', 452.261, 'C', 'np04_1470_10', 934, '', '', '1', 35, NULL, NULL),
(7634, 'ent-stylotelline', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH:5001]#[N+][C@:5]12[CH:6]=[C:7]([CH:11]([CH3:13])[CH3:12])[CH2:8][CH2:9][C@:10]1([CH3:15])[CH2:1][CH2:2][CH2:3][C@@H:4]2[CH3:14]', 'C#N[C@]12C=C(C(C)C)CC[C@]1(C)CCC[C@@H]2C', '[CH:154]#[N+][C@:69]12[CH:122]=[C:144]([CH:35]([CH3:21])[CH3:21])[CH2:23][CH2:29][C@:35]1([CH3:24])[CH2:36][CH2:21][CH2:31][C@@H:40]2[CH3:16]', '17 18 C:5001 14.33 -13.90 C:13 17.97 -13.19 C:12 19.19 -11.13 C:14 13.10 -13.21 C:15 14.33 -8.37 C:6 15.57 -11.81 C:2 11.89 -9.73 C:8 16.81 -9.73 C:3 11.89 -11.12 C:1 13.10 -9.00 C:9 15.57 -9.00 N+ 14.33 -12.50 C:7 16.81 -11.12 C:11 17.97 -11.81 C:4 13.10 -11.81 C:10 14.33 -9.73 C:5 14.33 -11.12 1 12 3 2 14 1 3 14 1 15 4 -1 16 5 -2 6 13 2 6 17 1 7 9 1 7 10 1 8 11 1 8 13 1 9 15 1 10 16 1 11 16 1 17 12 -1 13 14 1 15 17 1 16 17 1', '17 18 C 14.33 -13.90 C 17.97 -13.19 C 19.19 -11.13 C 13.10 -13.21 C 14.33 -8.37 C 15.57 -11.81 C 11.89 -9.73 C 16.81 -9.73 C 11.89 -11.12 C 13.10 -9.00 C 15.57 -9.00 N+ 14.33 -12.50 C 16.81 -11.12 C 17.97 -11.81 C 13.10 -11.81 C 14.33 -9.73 C 14.33 -11.12 1 12 3 2 14 1 3 14 1 15 4 -1 16 5 -2 6 13 2 6 17 1 7 9 1 7 10 1 8 11 1 8 13 1 9 15 1 10 16 1 11 16 1 17 12 -1 13 14 1 15 17 1 16 17 1', '17 18 C:154 14.33 -13.90 C:21 17.97 -13.19 C:21 19.19 -11.13 C:16 13.10 -13.21 C:24 14.33 -8.37 C:122 15.57 -11.81 C:21 11.89 -9.73 C:23 16.81 -9.73 C:31 11.89 -11.12 C:36 13.10 -9.00 C:29 15.57 -9.00 N+ 14.33 -12.50 C:144 16.81 -11.12 C:35 17.97 -11.81 C:40 13.10 -11.81 C:35 14.33 -9.73 C:69 14.33 -11.12 1 12 3 2 14 1 3 14 1 15 4 -1 16 5 -2 6 13 2 6 17 1 7 9 1 7 10 1 8 11 1 8 13 1 9 15 1 10 16 1 11 16 1 17 12 -1 13 14 1 15 17 1 16 17 1', 'C16H26N', 232.178, 'C', 'np04_1701_8', 1446, '', '', '1', 35, NULL, NULL),
(7635, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:5]12[CH:6]=[C:7]([CH:11]([CH3:13])[CH3:12])[CH2:8][CH2:9][C@:10]([CH3:15])([N+]#[C-])[C@@:1]1([H])[CH2:2][CH2:3][C@@H:4]2[CH3:14]', '[H][C@@]12C=C(C(C)C)CC[C@](C)(N#C)[C@@]1([H])CC[C@@H]2C', '[H][C@@:42]12[CH:124]=[C:148]([CH:37]([CH3:21])[CH3:22])[CH2:25][CH2:42][C@:63]([CH3:20])([N+]#[C-])[C@@:50]1([H])[CH2:25][CH2:4][C@@H:38]2[CH3:15]', '19 20 H 14.32 -12.55 H 15.09 -9.06 C:13 18.95 -13.99 C:12 16.71 -15.18 C:14 12.16 -12.73 C:15 16.84 -8.32 C- 14.73 -7.14 C:6 15.46 -12.69 C:8 17.78 -11.56 C:3 12.54 -10.23 C:9 17.46 -10.16 C:2 13.68 -9.34 N+ 15.45 -8.34 C:7 16.88 -12.69 C:11 17.51 -13.99 C:4 13.01 -11.56 C:5 14.57 -11.56 C:10 16.17 -9.53 C:1 14.89 -10.16 17 1 -2 19 2 -1 3 15 1 4 15 1 16 5 -1 18 6 -2 7 13 3 8 14 2 8 17 1 9 11 1 9 14 1 10 12 1 10 16 1 11 18 1 12 19 1 18 13 -1 14 15 1 16 17 1 17 19 1 18 19 1', '19 20 H 14.32 -12.55 H 15.09 -9.06 C 18.95 -13.99 C 16.71 -15.18 C 12.16 -12.73 C 16.84 -8.32 C- 14.73 -7.14 C 15.46 -12.69 C 17.78 -11.56 C 12.54 -10.23 C 17.46 -10.16 C 13.68 -9.34 N+ 15.45 -8.34 C 16.88 -12.69 C 17.51 -13.99 C 13.01 -11.56 C 14.57 -11.56 C 16.17 -9.53 C 14.89 -10.16 17 1 -2 19 2 -1 3 15 1 4 15 1 16 5 -1 18 6 -2 7 13 3 8 14 2 8 17 1 9 11 1 9 14 1 10 12 1 10 16 1 11 18 1 12 19 1 18 13 -1 14 15 1 16 17 1 17 19 1 18 19 1', '19 20 H 14.32 -12.55 H 15.09 -9.06 C:21 18.95 -13.99 C:22 16.71 -15.18 C:15 12.16 -12.73 C:20 16.84 -8.32 C- 14.73 -7.14 C:124 15.46 -12.69 C:25 17.78 -11.56 C:4 12.54 -10.23 C:42 17.46 -10.16 C:25 13.68 -9.34 N+ 15.45 -8.34 C:148 16.88 -12.69 C:37 17.51 -13.99 C:38 13.01 -11.56 C:42 14.57 -11.56 C:63 16.17 -9.53 C:50 14.89 -10.16 17 1 -2 19 2 -1 3 15 1 4 15 1 16 5 -1 18 6 -2 7 13 3 8 14 2 8 17 1 9 11 1 9 14 1 10 12 1 10 16 1 11 18 1 12 19 1 18 13 -1 14 15 1 16 17 1 17 19 1 18 19 1', 'C16H26N', 232.194, 'C', 'np04_1701_10', 1446, '', '', '1', 35, NULL, NULL),
(7636, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH2:14]=[C:7]([CH2:8][CH2:9][CH:10]=[C:11]([CH3:15])[CH3:12])[C@@H:6]1[CH2:5][CH2:4][C@@:3]([CH3:13])([N+]#[C-])[CH2:2][CH2:1]1', 'C=C(CCC=C(C)C)[C@@H]1CC[C@@](C)(N#C)CC1', '[CH2:108]=[C:152]([CH2:35][CH2:27][CH:124]=[C:132]([CH3:18])[CH3:26])[C@@H:41]1[CH2:27][CH2:39][C@@:57]([CH3:25])([N+]#[C-])[CH2:39][CH2:27]1', '17 17 C:14 15.76 -8.79 C:15 20.61 -8.79 C:12 21.82 -10.89 C:13 11.42 -13.51 C- 9.32 -12.29 C:10 19.39 -10.89 C:9 18.18 -10.19 C:8 16.97 -10.89 C:5 13.33 -10.19 C:1 14.54 -12.29 C:4 12.12 -10.89 C:2 13.33 -12.99 N+ 10.72 -12.29 C:11 20.61 -10.19 C:7 15.76 -10.19 C:6 14.54 -10.89 C:3 12.12 -12.29 1 15 2 2 14 1 3 14 1 17 4 -1 5 13 3 6 7 1 6 14 2 7 8 1 8 15 1 9 11 1 9 16 1 10 12 1 10 16 1 11 17 1 12 17 1 17 13 -2 16 15 -1', '17 17 C 15.76 -8.79 C 20.61 -8.79 C 21.82 -10.89 C 11.42 -13.51 C- 9.32 -12.29 C 19.39 -10.89 C 18.18 -10.19 C 16.97 -10.89 C 13.33 -10.19 C 14.54 -12.29 C 12.12 -10.89 C 13.33 -12.99 N+ 10.72 -12.29 C 20.61 -10.19 C 15.76 -10.19 C 14.54 -10.89 C 12.12 -12.29 1 15 2 2 14 1 3 14 1 17 4 -1 5 13 3 6 7 1 6 14 2 7 8 1 8 15 1 9 11 1 9 16 1 10 12 1 10 16 1 11 17 1 12 17 1 17 13 -2 16 15 -1', '17 17 C:108 15.76 -8.79 C:18 20.61 -8.79 C:26 21.82 -10.89 C:25 11.42 -13.51 C- 9.32 -12.29 C:124 19.39 -10.89 C:27 18.18 -10.19 C:35 16.97 -10.89 C:27 13.33 -10.19 C:27 14.54 -12.29 C:39 12.12 -10.89 C:39 13.33 -12.99 N+ 10.72 -12.29 C:132 20.61 -10.19 C:152 15.76 -10.19 C:41 14.54 -10.89 C:57 12.12 -12.29 1 15 2 2 14 1 3 14 1 17 4 -1 5 13 3 6 7 1 6 14 2 7 8 1 8 15 1 9 11 1 9 16 1 10 12 1 10 16 1 11 17 1 12 17 1 17 13 -2 16 15 -1', 'C16H26N', 232.178, 'C', 'np04_1701_11', 1446, '', '', '1', 35, NULL, NULL),
(7637, '', '(+)-(1S*,2R*,6S*)-Trihydroxy-p-menth-3-ene', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:10][CH:8]([CH3:9])[C:4]1=[CH:3][C@@H:2](O)[C@@:1]([CH3:7])(O)[C@@H:6](O)[CH2:5]1', 'CC(C)C1=C[C@@H](O)[C@@](C)(O)[C@@H](O)C1', '[CH3:21][CH:35]([CH3:22])[C:142]1=[CH:123][C@@H:73](O)[C@@:76]([CH3:15])(O)[C@@H:76](O)[CH2:35]1', '13 13 C:10 14.35 -14.20 C:9 16.77 -14.20 C:7 16.26 -8.08 O 17.99 -9.30 O 13.14 -9.30 O 14.86 -8.08 C:3 16.77 -11.40 C:5 14.35 -11.40 C:4 15.56 -12.10 C:8 15.56 -13.50 C:2 16.77 -10.00 C:6 14.35 -10.00 C:1 15.56 -9.30 1 10 1 2 10 1 13 3 -1 11 4 -2 12 5 -2 13 6 -2 7 9 2 7 11 1 8 9 1 8 12 1 9 10 1 11 13 1 12 13 1', '13 13 C 14.35 -14.20 C 16.77 -14.20 C 16.26 -8.08 O 17.99 -9.30 O 13.14 -9.30 O 14.86 -8.08 C 16.77 -11.40 C 14.35 -11.40 C 15.56 -12.10 C 15.56 -13.50 C 16.77 -10.00 C 14.35 -10.00 C 15.56 -9.30 1 10 1 2 10 1 13 3 -1 11 4 -2 12 5 -2 13 6 -2 7 9 2 7 11 1 8 9 1 8 12 1 9 10 1 11 13 1 12 13 1', '13 13 C:21 14.35 -14.20 C:22 16.77 -14.20 C:15 16.26 -8.08 O 17.99 -9.30 O 13.14 -9.30 O 14.86 -8.08 C:123 16.77 -11.40 C:35 14.35 -11.40 C:142 15.56 -12.10 C:35 15.56 -13.50 C:73 16.77 -10.00 C:76 14.35 -10.00 C:76 15.56 -9.30 1 10 1 2 10 1 13 3 -1 11 4 -2 12 5 -2 13 6 -2 7 9 2 7 11 1 8 9 1 8 12 1 9 10 1 11 13 1 12 13 1', 'C10H18O3', 186.105, 'p', 'np04_1705_1', 51, '', '', '1', 35, NULL, NULL),
(7638, '', '(+)-(1R*,2R*,6S*)-Trihydroxy-p-menth-3-ene', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:9][CH:8]([CH3:10])[C:4]1=[CH:3][C@@H:2](O)[C@:1]([CH3:7])(O)[C@@H:6](O)[CH2:5]1', 'CC(C)C1=C[C@@H](O)[C@](C)(O)[C@@H](O)C1', '[CH3:22][CH:35]([CH3:21])[C:148]1=[CH:119][C@@H:72](O)[C@:74]([CH3:17])(O)[C@@H:70](O)[CH2:33]1', '13 13 C:9 16.77 -14.20 C:10 14.35 -14.20 C:7 16.26 -8.08 O 17.99 -9.30 O 13.14 -9.30 O 14.86 -8.08 C:3 16.77 -11.40 C:5 14.35 -11.40 C:4 15.56 -12.10 C:8 15.56 -13.50 C:2 16.77 -10.00 C:6 14.35 -10.00 C:1 15.56 -9.30 1 10 1 2 10 1 13 3 -2 11 4 -2 12 5 -2 13 6 -1 7 9 2 7 11 1 8 9 1 8 12 1 9 10 1 11 13 1 12 13 1', '13 13 C 16.77 -14.20 C 14.35 -14.20 C 16.26 -8.08 O 17.99 -9.30 O 13.14 -9.30 O 14.86 -8.08 C 16.77 -11.40 C 14.35 -11.40 C 15.56 -12.10 C 15.56 -13.50 C 16.77 -10.00 C 14.35 -10.00 C 15.56 -9.30 1 10 1 2 10 1 13 3 -2 11 4 -2 12 5 -2 13 6 -1 7 9 2 7 11 1 8 9 1 8 12 1 9 10 1 11 13 1 12 13 1', '13 13 C:22 16.77 -14.20 C:21 14.35 -14.20 C:17 16.26 -8.08 O 17.99 -9.30 O 13.14 -9.30 O 14.86 -8.08 C:119 16.77 -11.40 C:33 14.35 -11.40 C:148 15.56 -12.10 C:35 15.56 -13.50 C:72 16.77 -10.00 C:70 14.35 -10.00 C:74 15.56 -9.30 1 10 1 2 10 1 13 3 -2 11 4 -2 12 5 -2 13 6 -1 7 9 2 7 11 1 8 9 1 8 12 1 9 10 1 11 13 1 12 13 1', 'C10H18O3', 186.105, 'C', 'np04_1705_2', 51, '', '', '1', 35, NULL, NULL),
(7639, '', '(+)-(3S*,4R*,5R*)-Trihydroxysabinane (3)', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:9][CH:8]([CH3:10])[C@:2]12[CH2:6][C@H:1]1[C@@:5]([CH3:7])(O)[C@H:4](O)[C@H:3]2O', 'CC(C)[C@]12C[C@H]1[C@@](C)(O)[C@H](O)[C@H]2O', '[CH3:20][CH:31]([CH3:19])[C@:33]12[CH2:10][C@H:31]1[C@@:76]([CH3:23])(O)[C@H:83](O)[C@H:76]2O', '13 14 C:9 17.06 -13.94 C:10 14.62 -13.97 C:7 16.67 -8.31 O 14.30 -8.56 O 13.34 -11.45 O 17.80 -9.14 C:6 17.11 -12.40 C:8 15.84 -13.25 C:4 15.11 -9.70 C:3 14.67 -11.03 C:1 16.95 -11.02 C:5 16.52 -9.70 C:2 15.83 -11.84 1 8 1 2 8 1 12 3 -1 9 4 -1 10 5 -2 12 6 -2 11 7 -2 7 13 1 13 8 -1 9 10 1 9 12 1 10 13 1 11 12 1 11 13 1', '13 14 C 17.06 -13.94 C 14.62 -13.97 C 16.67 -8.31 O 14.30 -8.56 O 13.34 -11.45 O 17.80 -9.14 C 17.11 -12.40 C 15.84 -13.25 C 15.11 -9.70 C 14.67 -11.03 C 16.95 -11.02 C 16.52 -9.70 C 15.83 -11.84 1 8 1 2 8 1 12 3 -1 9 4 -1 10 5 -2 12 6 -2 11 7 -2 7 13 1 13 8 -1 9 10 1 9 12 1 10 13 1 11 12 1 11 13 1', '13 14 C:20 17.06 -13.94 C:19 14.62 -13.97 C:23 16.67 -8.31 O 14.30 -8.56 O 13.34 -11.45 O 17.80 -9.14 C:10 17.11 -12.40 C:31 15.84 -13.25 C:83 15.11 -9.70 C:76 14.67 -11.03 C:31 16.95 -11.02 C:76 16.52 -9.70 C:33 15.83 -11.84 1 8 1 2 8 1 12 3 -1 9 4 -1 10 5 -2 12 6 -2 11 7 -2 7 13 1 13 8 -1 9 10 1 9 12 1 10 13 1 11 12 1 11 13 1', 'C10H18O3', 186.105, 'C', 'np04_1705_3', 51, '', '', '1', 35, NULL, NULL),
(7640, '', '(+)-(3S*,4R*)-Dihydroxy-(5R*)-methoxysabinane', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:5001]O[C@@:5]1([CH3:7])[C@H:4](O)[C@@H:3](O)[C@@:2]2([CH:8]([CH3:9])[CH3:10])[CH2:6][C@@H:1]12', 'CO[C@@]1(C)[C@H](O)[C@@H](O)[C@@]2(C(C)C)C[C@@H]12', '[CH3:9999]O[C@@:81]1([CH3:27])[C@H:82](O)[C@@H:77](O)[C@@:33]2([CH:31]([CH3:20])[CH3:19])[CH2:11][C@@H:19]12', '14 15 C:5001 18.34 -9.99 C:9 16.47 -13.96 C:10 14.04 -13.99 C:7 16.08 -8.33 O 13.71 -8.58 O 12.75 -11.47 C:6 16.52 -12.42 O 17.21 -9.16 C:8 15.25 -13.27 C:4 14.53 -9.72 C:3 14.09 -11.05 C:1 16.36 -11.04 C:5 15.93 -9.72 C:2 15.24 -11.86 1 8 1 2 9 1 3 9 1 13 4 -1 10 5 -1 11 6 -2 12 7 -2 7 14 1 13 8 -2 14 9 -1 10 11 1 10 13 1 11 14 1 12 13 1 12 14 1', '14 15 C 18.34 -9.99 C 16.47 -13.96 C 14.04 -13.99 C 16.08 -8.33 O 13.71 -8.58 O 12.75 -11.47 C 16.52 -12.42 O 17.21 -9.16 C 15.25 -13.27 C 14.53 -9.72 C 14.09 -11.05 C 16.36 -11.04 C 15.93 -9.72 C 15.24 -11.86 1 8 1 2 9 1 3 9 1 13 4 -1 10 5 -1 11 6 -2 12 7 -2 7 14 1 13 8 -2 14 9 -1 10 11 1 10 13 1 11 14 1 12 13 1 12 14 1', '14 15 C 18.34 -9.99 C:20 16.47 -13.96 C:19 14.04 -13.99 C:27 16.08 -8.33 O 13.71 -8.58 O 12.75 -11.47 C:11 16.52 -12.42 O 17.21 -9.16 C:31 15.25 -13.27 C:82 14.53 -9.72 C:77 14.09 -11.05 C:19 16.36 -11.04 C:81 15.93 -9.72 C:33 15.24 -11.86 1 8 1 2 9 1 3 9 1 13 4 -1 10 5 -1 11 6 -2 12 7 -2 7 14 1 13 8 -2 14 9 -1 10 11 1 10 13 1 11 14 1 12 13 1 12 14 1', 'C11H20O3', 200.116, 'C', 'np04_1705_4', 51, 'No cuadra', '', '1', 35, NULL, NULL),
(7641, '', '(+)-(3S*,4R*,5S*)-Trihydroxysabinane', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:9][CH:8]([CH3:10])[C@:2]12[CH2:6][C@H:1]1[C@:5]([CH3:7])(O)[C@H:4](O)[C@H:3]2O', 'CC(C)[C@]12C[C@H]1[C@](C)(O)[C@H](O)[C@H]2O', '[CH3:20][CH:31]([CH3:20])[C@:35]12[CH2:12][C@H:31]1[C@:76]([CH3:23])(O)[C@H:82](O)[C@H:80]2O', '13 14 C:9 17.06 -13.94 C:10 14.62 -13.97 C:7 16.67 -8.31 O 14.30 -8.56 O 13.34 -11.45 O 17.80 -9.14 C:6 17.11 -12.40 C:8 15.84 -13.25 C:4 15.11 -9.70 C:3 14.67 -11.03 C:1 16.95 -11.02 C:5 16.52 -9.70 C:2 15.83 -11.84 1 8 1 2 8 1 12 3 -2 9 4 -1 10 5 -2 12 6 -1 11 7 -2 7 13 1 13 8 -1 9 10 1 9 12 1 10 13 1 11 12 1 11 13 1', '13 14 C 17.06 -13.94 C 14.62 -13.97 C 16.67 -8.31 O 14.30 -8.56 O 13.34 -11.45 O 17.80 -9.14 C 17.11 -12.40 C 15.84 -13.25 C 15.11 -9.70 C 14.67 -11.03 C 16.95 -11.02 C 16.52 -9.70 C 15.83 -11.84 1 8 1 2 8 1 12 3 -2 9 4 -1 10 5 -2 12 6 -1 11 7 -2 7 13 1 13 8 -1 9 10 1 9 12 1 10 13 1 11 12 1 11 13 1', '13 14 C:20 17.06 -13.94 C:20 14.62 -13.97 C:23 16.67 -8.31 O 14.30 -8.56 O 13.34 -11.45 O 17.80 -9.14 C:12 17.11 -12.40 C:31 15.84 -13.25 C:82 15.11 -9.70 C:80 14.67 -11.03 C:31 16.95 -11.02 C:76 16.52 -9.70 C:35 15.83 -11.84 1 8 1 2 8 1 12 3 -2 9 4 -1 10 5 -2 12 6 -1 11 7 -2 7 13 1 13 8 -1 9 10 1 9 12 1 10 13 1 11 12 1 11 13 1', 'C10H18O3', 186.105, 'C', 'np04_1705_5', 51, '', '', '1', 35, NULL, NULL),
(7642, '', '1alpha,4alpha-Dihydroxy-3beta-chloro-8alpha-acetoxyguai-9,11(13)-dien-6r,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]12O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@@H:8](O[C:8001]([CH3:8002])=O)[CH:9]=[C:10]([CH3:14])[C@:1]3(O)[CH2:2][C@H:3](Cl)[C@@:4]([CH3:15])(O)[C@:5]23[H]', '[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](OC(C)=O)C=C(C)[C@]3(O)C[C@H](Cl)[C@@](C)(O)[C@]23[H]', '[H][C@:76]12O[C:170](=O)[C:136](=[CH2:124])[C@:43]1([H])[C@@H:73](O[C:171]([CH3:21])=O)[CH:124]=[C:140]([CH3:24])[C@:75]3(O)[CH2:47][C@H:63](Cl)[C@@:80]([CH3:17])(O)[C@:64]23[H]', '27 29 H 15.02 -10.81 H 15.87 -10.78 H 13.53 -11.54 C:13 18.00 -13.53 C:8002 20.77 -10.02 C:14 15.45 -6.95 C:15 11.96 -11.89 O 18.98 -8.45 O 15.45 -15.38 O 10.90 -11.01 O 14.43 -7.74 Cl 10.37 -8.79 C:9 16.79 -9.09 C:2 12.88 -8.26 O 18.50 -10.79 O 14.27 -13.08 C:8001 19.42 -9.75 C:10 15.45 -8.44 C:11 16.62 -13.08 C:12 15.45 -13.92 C:3 11.71 -9.16 C:8 17.13 -10.51 C:6 14.73 -11.68 C:4 12.19 -10.51 C:7 16.19 -11.68 C:5 13.79 -10.51 C:1 14.11 -9.09 23 1 -1 25 2 -2 26 3 -2 4 19 2 5 17 1 6 18 1 24 7 -1 8 17 2 9 20 2 24 10 -2 27 11 -2 21 12 -1 13 18 2 13 22 1 14 21 1 14 27 1 15 17 1 22 15 -2 16 20 1 16 23 1 18 27 1 19 20 1 19 25 1 21 24 1 22 25 1 23 25 1 23 26 1 24 26 1 26 27 1', '27 29 H 15.02 -10.81 H 15.87 -10.78 H 13.53 -11.54 C 18.00 -13.53 C 20.77 -10.02 C 15.45 -6.95 C 11.96 -11.89 O 18.98 -8.45 O 15.45 -15.38 O 10.90 -11.01 O 14.43 -7.74 Cl 10.37 -8.79 C 16.79 -9.09 C 12.88 -8.26 O 18.50 -10.79 O 14.27 -13.08 C 19.42 -9.75 C 15.45 -8.44 C 16.62 -13.08 C 15.45 -13.92 C 11.71 -9.16 C 17.13 -10.51 C 14.73 -11.68 C 12.19 -10.51 C 16.19 -11.68 C 13.79 -10.51 C 14.11 -9.09 23 1 -1 25 2 -2 26 3 -2 4 19 2 5 17 1 6 18 1 24 7 -1 8 17 2 9 20 2 24 10 -2 27 11 -2 21 12 -1 13 18 2 13 22 1 14 21 1 14 27 1 15 17 1 22 15 -2 16 20 1 16 23 1 18 27 1 19 20 1 19 25 1 21 24 1 22 25 1 23 25 1 23 26 1 24 26 1 26 27 1', '27 29 H 15.02 -10.81 H 15.87 -10.78 H 13.53 -11.54 C:124 18.00 -13.53 C:21 20.77 -10.02 C:24 15.45 -6.95 C:17 11.96 -11.89 O 18.98 -8.45 O 15.45 -15.38 O 10.90 -11.01 O 14.43 -7.74 Cl 10.37 -8.79 C:124 16.79 -9.09 C:47 12.88 -8.26 O 18.50 -10.79 O 14.27 -13.08 C:171 19.42 -9.75 C:140 15.45 -8.44 C:136 16.62 -13.08 C:170 15.45 -13.92 C:63 11.71 -9.16 C:73 17.13 -10.51 C:76 14.73 -11.68 C:80 12.19 -10.51 C:43 16.19 -11.68 C:64 13.79 -10.51 C:75 14.11 -9.09 23 1 -1 25 2 -2 26 3 -2 4 19 2 5 17 1 6 18 1 24 7 -1 8 17 2 9 20 2 24 10 -2 27 11 -2 21 12 -1 13 18 2 13 22 1 14 21 1 14 27 1 15 17 1 22 15 -2 16 20 1 16 23 1 18 27 1 19 20 1 19 25 1 21 24 1 22 25 1 23 25 1 23 26 1 24 26 1 26 27 1', 'C17H21ClO6', 356.655, 'C', 'np04_1705_6', 51, '', '', '1', 35, NULL, NULL),
(7643, '', '1alpha,4beta-Dihydroxy-3alpha-chloro-8alpha-acetoxyguai-9,11(13)dien-6alpha,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]12O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@@H:8](O[C:8001]([CH3:8002])=O)[CH:9]=[C:10]([CH3:14])[C@:1]3(O)[CH2:2][C@@H:3](Cl)[C@:4]([CH3:15])(O)[C@:5]23[H]', '[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](OC(C)=O)C=C(C)[C@]3(O)C[C@@H](Cl)[C@](C)(O)[C@]23[H]', '[H][C@:77]12O[C:170](=O)[C:137](=[CH2:123])[C@:42]1([H])[C@@H:73](O[C:171]([CH3:21])=O)[CH:123]=[C:141]([CH3:25])[C@:81]3(O)[CH2:46][C@@H:79](Cl)[C@:80]([CH3:25])(O)[C@:64]23[H]', '27 29 H 15.02 -10.81 H 15.87 -10.78 H 13.53 -11.54 C:13 18.00 -13.53 C:8002 20.77 -10.02 C:14 15.45 -6.95 C:15 11.96 -11.89 O 18.98 -8.45 O 15.45 -15.38 O 10.90 -11.01 O 14.43 -7.74 Cl 10.37 -8.79 C:9 16.79 -9.09 C:2 12.88 -8.26 O 18.50 -10.79 O 14.27 -13.08 C:8001 19.42 -9.75 C:10 15.45 -8.44 C:11 16.62 -13.08 C:12 15.45 -13.92 C:3 11.71 -9.16 C:8 17.13 -10.51 C:6 14.73 -11.68 C:4 12.19 -10.51 C:7 16.19 -11.68 C:5 13.79 -10.51 C:1 14.11 -9.09 23 1 -1 25 2 -2 26 3 -2 4 19 2 5 17 1 6 18 1 24 7 -2 8 17 2 9 20 2 24 10 -1 27 11 -2 21 12 -2 13 18 2 13 22 1 14 21 1 14 27 1 15 17 1 22 15 -2 16 20 1 16 23 1 18 27 1 19 20 1 19 25 1 21 24 1 22 25 1 23 25 1 23 26 1 24 26 1 26 27 1', '27 29 H 15.02 -10.81 H 15.87 -10.78 H 13.53 -11.54 C 18.00 -13.53 C 20.77 -10.02 C 15.45 -6.95 C 11.96 -11.89 O 18.98 -8.45 O 15.45 -15.38 O 10.90 -11.01 O 14.43 -7.74 Cl 10.37 -8.79 C 16.79 -9.09 C 12.88 -8.26 O 18.50 -10.79 O 14.27 -13.08 C 19.42 -9.75 C 15.45 -8.44 C 16.62 -13.08 C 15.45 -13.92 C 11.71 -9.16 C 17.13 -10.51 C 14.73 -11.68 C 12.19 -10.51 C 16.19 -11.68 C 13.79 -10.51 C 14.11 -9.09 23 1 -1 25 2 -2 26 3 -2 4 19 2 5 17 1 6 18 1 24 7 -2 8 17 2 9 20 2 24 10 -1 27 11 -2 21 12 -2 13 18 2 13 22 1 14 21 1 14 27 1 15 17 1 22 15 -2 16 20 1 16 23 1 18 27 1 19 20 1 19 25 1 21 24 1 22 25 1 23 25 1 23 26 1 24 26 1 26 27 1', '27 29 H 15.02 -10.81 H 15.87 -10.78 H 13.53 -11.54 C:123 18.00 -13.53 C:21 20.77 -10.02 C:25 15.45 -6.95 C:25 11.96 -11.89 O 18.98 -8.45 O 15.45 -15.38 O 10.90 -11.01 O 14.43 -7.74 Cl 10.37 -8.79 C:123 16.79 -9.09 C:46 12.88 -8.26 O 18.50 -10.79 O 14.27 -13.08 C:171 19.42 -9.75 C:141 15.45 -8.44 C:137 16.62 -13.08 C:170 15.45 -13.92 C:79 11.71 -9.16 C:73 17.13 -10.51 C:77 14.73 -11.68 C:80 12.19 -10.51 C:42 16.19 -11.68 C:64 13.79 -10.51 C:81 14.11 -9.09 23 1 -1 25 2 -2 26 3 -2 4 19 2 5 17 1 6 18 1 24 7 -2 8 17 2 9 20 2 24 10 -1 27 11 -2 21 12 -2 13 18 2 13 22 1 14 21 1 14 27 1 15 17 1 22 15 -2 16 20 1 16 23 1 18 27 1 19 20 1 19 25 1 21 24 1 22 25 1 23 25 1 23 26 1 24 26 1 26 27 1', 'C17H21ClO6', 356.655, 'C', 'np04_1705_7', 51, '', '', '1', 35, NULL, NULL),
(7644, '', '1alpha,4alpha-Dihydroxy-3beta-chloro-8alpja-acetoxyguai-10(14),11(13)dien-6alpha,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]12O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@@H:8](O[C:8001]([CH3:8002])=O)[CH2:9][C:10](=[CH2:14])[C@:1]3(O)[CH2:2][C@H:3](Cl)[C@@:4]([CH3:15])(O)[C@:5]23[H]', '[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](OC(C)=O)CC(=C)[C@]3(O)C[C@H](Cl)[C@@](C)(O)[C@]23[H]', '[H][C@:78]12O[C:170](=O)[C:135](=[CH2:125])[C@:48]1([H])[C@@H:75](O[C:170]([CH3:21])=O)[CH2:36][C:144](=[CH2:117])[C@:77]3(O)[CH2:44][C@H:64](Cl)[C@@:80]([CH3:17])(O)[C@:63]23[H]', '27 29 H 15.02 -10.81 H 15.87 -10.78 H 13.53 -11.54 C:14 15.45 -6.95 C:13 18.00 -13.53 C:8002 20.77 -10.02 C:15 11.96 -11.89 O 18.98 -8.45 O 15.45 -15.38 O 10.90 -11.01 O 14.43 -7.74 Cl 10.37 -8.79 C:9 16.79 -9.09 C:2 12.88 -8.26 O 18.50 -10.79 O 14.27 -13.08 C:8001 19.42 -9.75 C:10 15.45 -8.44 C:11 16.62 -13.08 C:12 15.45 -13.92 C:3 11.71 -9.16 C:8 17.13 -10.51 C:6 14.73 -11.68 C:7 16.19 -11.68 C:4 12.19 -10.51 C:5 13.79 -10.51 C:1 14.11 -9.09 23 1 -1 24 2 -2 26 3 -2 4 18 2 5 19 2 6 17 1 25 7 -1 8 17 2 9 20 2 25 10 -2 27 11 -2 21 12 -1 13 18 1 13 22 1 14 21 1 14 27 1 15 17 1 22 15 -2 16 20 1 16 23 1 18 27 1 19 20 1 19 24 1 21 25 1 22 24 1 23 24 1 23 26 1 25 26 1 26 27 1', '27 29 H 15.02 -10.81 H 15.87 -10.78 H 13.53 -11.54 C 15.45 -6.95 C 18.00 -13.53 C 20.77 -10.02 C 11.96 -11.89 O 18.98 -8.45 O 15.45 -15.38 O 10.90 -11.01 O 14.43 -7.74 Cl 10.37 -8.79 C 16.79 -9.09 C 12.88 -8.26 O 18.50 -10.79 O 14.27 -13.08 C 19.42 -9.75 C 15.45 -8.44 C 16.62 -13.08 C 15.45 -13.92 C 11.71 -9.16 C 17.13 -10.51 C 14.73 -11.68 C 16.19 -11.68 C 12.19 -10.51 C 13.79 -10.51 C 14.11 -9.09 23 1 -1 24 2 -2 26 3 -2 4 18 2 5 19 2 6 17 1 25 7 -1 8 17 2 9 20 2 25 10 -2 27 11 -2 21 12 -1 13 18 1 13 22 1 14 21 1 14 27 1 15 17 1 22 15 -2 16 20 1 16 23 1 18 27 1 19 20 1 19 24 1 21 25 1 22 24 1 23 24 1 23 26 1 25 26 1 26 27 1', '27 29 H 15.02 -10.81 H 15.87 -10.78 H 13.53 -11.54 C:117 15.45 -6.95 C:125 18.00 -13.53 C:21 20.77 -10.02 C:17 11.96 -11.89 O 18.98 -8.45 O 15.45 -15.38 O 10.90 -11.01 O 14.43 -7.74 Cl 10.37 -8.79 C:36 16.79 -9.09 C:44 12.88 -8.26 O 18.50 -10.79 O 14.27 -13.08 C:170 19.42 -9.75 C:144 15.45 -8.44 C:135 16.62 -13.08 C:170 15.45 -13.92 C:64 11.71 -9.16 C:75 17.13 -10.51 C:78 14.73 -11.68 C:48 16.19 -11.68 C:80 12.19 -10.51 C:63 13.79 -10.51 C:77 14.11 -9.09 23 1 -1 24 2 -2 26 3 -2 4 18 2 5 19 2 6 17 1 25 7 -1 8 17 2 9 20 2 25 10 -2 27 11 -2 21 12 -1 13 18 1 13 22 1 14 21 1 14 27 1 15 17 1 22 15 -2 16 20 1 16 23 1 18 27 1 19 20 1 19 24 1 21 25 1 22 24 1 23 24 1 23 26 1 25 26 1 26 27 1', 'C17H21ClO6', 356.655, 'C', 'np04_1705_8', 51, '', '', '1', 35, 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
(7645, '', '4alpha-Hydroxy-3beta-chloro-8alpha-acetoxyguai-1(10),11(13)-dien6ralpha12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]13O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@@H:8](O[C:8001]([CH3:8002])=O)[CH2:9][C:10]([CH3:14])=[C:1]2[CH2:2][C@H:3](Cl)[C@@:4]([CH3:15])(O)[C@@:5]23[H]', '[H][C@]13OC(=O)C(=C)[C@]1([H])[C@@H](OC(C)=O)CC(C)=C2C[C@H](Cl)[C@@](C)(O)[C@@]23[H]', '[H][C@:80]13O[C:169](=O)[C:135](=[CH2:124])[C@:52]1([H])[C@@H:71](O[C:170]([CH3:21])=O)[CH2:42][C:127]([CH3:24])=[C:128]2[CH2:39][C@H:64](Cl)[C@@:81]([CH3:17])(O)[C@@:56]23[H]', '26 28 H 15.01 -10.79 H 15.86 -10.76 H 13.52 -11.53 C:13 17.98 -13.52 C:8002 20.75 -10.01 C:14 15.44 -6.94 C:15 11.95 -11.88 O 18.96 -8.44 O 15.44 -15.37 O 10.88 -10.99 Cl 10.36 -8.78 C:9 16.78 -9.09 C:2 12.87 -8.25 O 18.48 -10.77 O 14.26 -13.07 C:8001 19.40 -9.74 C:10 15.44 -8.43 C:11 16.61 -13.07 C:12 15.44 -13.91 C:1 14.10 -9.09 C:3 11.70 -9.16 C:8 17.12 -10.50 C:6 14.72 -11.67 C:7 16.18 -11.67 C:5 13.78 -10.50 C:4 12.18 -10.50 23 1 -1 24 2 -2 25 3 -2 4 18 2 5 16 1 6 17 1 26 7 -1 8 16 2 9 19 2 26 10 -2 21 11 -1 12 17 1 12 22 1 13 20 1 13 21 1 14 16 1 22 14 -2 15 19 1 15 23 1 17 20 2 18 19 1 18 24 1 20 25 1 21 26 1 22 24 1 23 24 1 23 25 1 25 26 1', '26 28 H 15.01 -10.79 H 15.86 -10.76 H 13.52 -11.53 C 17.98 -13.52 C 20.75 -10.01 C 15.44 -6.94 C 11.95 -11.88 O 18.96 -8.44 O 15.44 -15.37 O 10.88 -10.99 Cl 10.36 -8.78 C 16.78 -9.09 C 12.87 -8.25 O 18.48 -10.77 O 14.26 -13.07 C 19.40 -9.74 C 15.44 -8.43 C 16.61 -13.07 C 15.44 -13.91 C 14.10 -9.09 C 11.70 -9.16 C 17.12 -10.50 C 14.72 -11.67 C 16.18 -11.67 C 13.78 -10.50 C 12.18 -10.50 23 1 -1 24 2 -2 25 3 -2 4 18 2 5 16 1 6 17 1 26 7 -1 8 16 2 9 19 2 26 10 -2 21 11 -1 12 17 1 12 22 1 13 20 1 13 21 1 14 16 1 22 14 -2 15 19 1 15 23 1 17 20 2 18 19 1 18 24 1 20 25 1 21 26 1 22 24 1 23 24 1 23 25 1 25 26 1', '26 28 H 15.01 -10.79 H 15.86 -10.76 H 13.52 -11.53 C:124 17.98 -13.52 C:21 20.75 -10.01 C:24 15.44 -6.94 C:17 11.95 -11.88 O 18.96 -8.44 O 15.44 -15.37 O 10.88 -10.99 Cl 10.36 -8.78 C:42 16.78 -9.09 C:39 12.87 -8.25 O 18.48 -10.77 O 14.26 -13.07 C:170 19.40 -9.74 C:127 15.44 -8.43 C:135 16.61 -13.07 C:169 15.44 -13.91 C:128 14.10 -9.09 C:64 11.70 -9.16 C:71 17.12 -10.50 C:80 14.72 -11.67 C:52 16.18 -11.67 C:56 13.78 -10.50 C:81 12.18 -10.50 23 1 -1 24 2 -2 25 3 -2 4 18 2 5 16 1 6 17 1 26 7 -1 8 16 2 9 19 2 26 10 -2 21 11 -1 12 17 1 12 22 1 13 20 1 13 21 1 14 16 1 22 14 -2 15 19 1 15 23 1 17 20 2 18 19 1 18 24 1 20 25 1 21 26 1 22 24 1 23 24 1 23 25 1 25 26 1', 'C17H21ClO5', 340.655, 'C', 'np04_1705_9', 51, '', '', '1', 35, NULL, NULL),
(7646, '', '1alpha,3alpha,4beta-Trihydroxy-8alpha-acetoxyguai-9,11(13)-dien-6alpha,12', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]12O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@@H:8](O[C:8001]([CH3:8002])=O)[CH:9]=[C:10]([CH3:14])[C@:1]3(O)[CH2:2][C@@H:3](O)[C@:4]([CH3:15])(O)[C@:5]23[H]', '[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](OC(C)=O)C=C(C)[C@]3(O)C[C@@H](O)[C@](C)(O)[C@]23[H]', '[H][C@:76]12O[C:169](=O)[C:137](=[CH2:124])[C@:44]1([H])[C@@H:73](O[C:170]([CH3:21])=O)[CH:123]=[C:140]([CH3:25])[C@:82]3(O)[CH2:45][C@@H:79](O)[C@:82]([CH3:24])(O)[C@:64]23[H]', '27 29 H 15.04 -10.77 H 15.89 -10.74 H 13.55 -11.51 C:13 18.01 -13.49 C:8002 20.77 -9.99 C:14 15.47 -6.93 C:15 11.99 -11.87 O 18.98 -8.42 O 15.47 -15.34 O 10.39 -8.76 O 10.91 -10.97 O 14.44 -7.71 C:9 16.81 -9.07 C:2 12.91 -8.23 O 18.51 -10.75 O 14.29 -13.06 C:8001 19.42 -9.72 C:10 15.47 -8.41 C:11 16.64 -13.06 C:12 15.47 -13.88 C:3 11.74 -9.14 C:8 17.15 -10.48 C:6 14.75 -11.66 C:7 16.21 -11.66 C:4 12.22 -10.48 C:5 13.81 -10.48 C:1 14.13 -9.07 23 1 -1 24 2 -2 26 3 -2 4 19 2 5 17 1 6 18 1 25 7 -2 8 17 2 9 20 2 21 10 -2 25 11 -1 27 12 -2 13 18 2 13 22 1 14 21 1 14 27 1 15 17 1 22 15 -2 16 20 1 16 23 1 18 27 1 19 20 1 19 24 1 21 25 1 22 24 1 23 24 1 23 26 1 25 26 1 26 27 1', '27 29 H 15.04 -10.77 H 15.89 -10.74 H 13.55 -11.51 C 18.01 -13.49 C 20.77 -9.99 C 15.47 -6.93 C 11.99 -11.87 O 18.98 -8.42 O 15.47 -15.34 O 10.39 -8.76 O 10.91 -10.97 O 14.44 -7.71 C 16.81 -9.07 C 12.91 -8.23 O 18.51 -10.75 O 14.29 -13.06 C 19.42 -9.72 C 15.47 -8.41 C 16.64 -13.06 C 15.47 -13.88 C 11.74 -9.14 C 17.15 -10.48 C 14.75 -11.66 C 16.21 -11.66 C 12.22 -10.48 C 13.81 -10.48 C 14.13 -9.07 23 1 -1 24 2 -2 26 3 -2 4 19 2 5 17 1 6 18 1 25 7 -2 8 17 2 9 20 2 21 10 -2 25 11 -1 27 12 -2 13 18 2 13 22 1 14 21 1 14 27 1 15 17 1 22 15 -2 16 20 1 16 23 1 18 27 1 19 20 1 19 24 1 21 25 1 22 24 1 23 24 1 23 26 1 25 26 1 26 27 1', '27 29 H 15.04 -10.77 H 15.89 -10.74 H 13.55 -11.51 C:124 18.01 -13.49 C:21 20.77 -9.99 C:25 15.47 -6.93 C:24 11.99 -11.87 O 18.98 -8.42 O 15.47 -15.34 O 10.39 -8.76 O 10.91 -10.97 O 14.44 -7.71 C:123 16.81 -9.07 C:45 12.91 -8.23 O 18.51 -10.75 O 14.29 -13.06 C:170 19.42 -9.72 C:140 15.47 -8.41 C:137 16.64 -13.06 C:169 15.47 -13.88 C:79 11.74 -9.14 C:73 17.15 -10.48 C:76 14.75 -11.66 C:44 16.21 -11.66 C:82 12.22 -10.48 C:64 13.81 -10.48 C:82 14.13 -9.07 23 1 -1 24 2 -2 26 3 -2 4 19 2 5 17 1 6 18 1 25 7 -2 8 17 2 9 20 2 21 10 -2 25 11 -1 27 12 -2 13 18 2 13 22 1 14 21 1 14 27 1 15 17 1 22 15 -2 16 20 1 16 23 1 18 27 1 19 20 1 19 24 1 21 25 1 22 24 1 23 24 1 23 26 1 25 26 1 26 27 1', 'C17H22O7', 338.202, 'C', 'np04_1705_10', 51, '', '', '1', 35, NULL, NULL),
(7647, '', '3beta,4alpha,10beta-Trihydroxy-8alpha-acetoxyguai-1,11(13)-dien-6alpha,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]13O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@@H:8](O[C:8001]([CH3:8002])=O)[CH2:9][C@:10]([CH3:14])(O)[C:1]2=[CH:2][C@@H:3](O)[C@@:4]([CH3:15])(O)[C@@:5]23[H]', '[H][C@]13OC(=O)C(=C)[C@]1([H])[C@@H](OC(C)=O)C[C@](C)(O)C2=C[C@@H](O)[C@@](C)(O)[C@@]23[H]', '[H][C@:77]13O[C:170](=O)[C:138](=[CH2:122])[C@:47]1([H])[C@@H:72](O[C:171]([CH3:21])=O)[CH2:43][C@:79]([CH3:30])(O)[C:151]2=[CH:127][C@@H:80](O)[C@@:79]([CH3:22])(O)[C@@:58]23[H]', '27 29 H 15.02 -10.64 H 15.87 -10.61 H 13.54 -11.38 C:13 17.99 -13.37 C:8002 20.78 -9.86 C:14 16.15 -7.06 C:15 11.98 -11.74 O 18.98 -8.28 O 15.45 -15.21 O 10.37 -8.62 O 14.75 -7.06 O 10.89 -10.84 C:2 12.90 -8.09 C:9 16.79 -8.93 O 18.49 -10.62 O 14.27 -12.93 C:8001 19.43 -9.58 C:11 16.62 -12.93 C:12 15.45 -13.76 C:1 14.12 -8.93 C:3 11.73 -9.00 C:8 17.13 -10.35 C:10 15.45 -8.27 C:6 14.73 -11.53 C:7 16.19 -11.53 C:5 13.80 -10.35 C:4 12.21 -10.35 24 1 -1 25 2 -2 26 3 -2 4 18 2 5 17 1 23 6 -2 27 7 -1 8 17 2 9 19 2 21 10 -2 23 11 -1 27 12 -2 13 20 2 13 21 1 14 22 1 14 23 1 15 17 1 22 15 -2 16 19 1 16 24 1 18 19 1 18 25 1 20 23 1 20 26 1 21 27 1 22 25 1 24 25 1 24 26 1 26 27 1', '27 29 H 15.02 -10.64 H 15.87 -10.61 H 13.54 -11.38 C 17.99 -13.37 C 20.78 -9.86 C 16.15 -7.06 C 11.98 -11.74 O 18.98 -8.28 O 15.45 -15.21 O 10.37 -8.62 O 14.75 -7.06 O 10.89 -10.84 C 12.90 -8.09 C 16.79 -8.93 O 18.49 -10.62 O 14.27 -12.93 C 19.43 -9.58 C 16.62 -12.93 C 15.45 -13.76 C 14.12 -8.93 C 11.73 -9.00 C 17.13 -10.35 C 15.45 -8.27 C 14.73 -11.53 C 16.19 -11.53 C 13.80 -10.35 C 12.21 -10.35 24 1 -1 25 2 -2 26 3 -2 4 18 2 5 17 1 23 6 -2 27 7 -1 8 17 2 9 19 2 21 10 -2 23 11 -1 27 12 -2 13 20 2 13 21 1 14 22 1 14 23 1 15 17 1 22 15 -2 16 19 1 16 24 1 18 19 1 18 25 1 20 23 1 20 26 1 21 27 1 22 25 1 24 25 1 24 26 1 26 27 1', '27 29 H 15.02 -10.64 H 15.87 -10.61 H 13.54 -11.38 C:122 17.99 -13.37 C:21 20.78 -9.86 C:30 16.15 -7.06 C:22 11.98 -11.74 O 18.98 -8.28 O 15.45 -15.21 O 10.37 -8.62 O 14.75 -7.06 O 10.89 -10.84 C:127 12.90 -8.09 C:43 16.79 -8.93 O 18.49 -10.62 O 14.27 -12.93 C:171 19.43 -9.58 C:138 16.62 -12.93 C:170 15.45 -13.76 C:151 14.12 -8.93 C:80 11.73 -9.00 C:72 17.13 -10.35 C:79 15.45 -8.27 C:77 14.73 -11.53 C:47 16.19 -11.53 C:58 13.80 -10.35 C:79 12.21 -10.35 24 1 -1 25 2 -2 26 3 -2 4 18 2 5 17 1 23 6 -2 27 7 -1 8 17 2 9 19 2 21 10 -2 23 11 -1 27 12 -2 13 20 2 13 21 1 14 22 1 14 23 1 15 17 1 22 15 -2 16 19 1 16 24 1 18 19 1 18 25 1 20 23 1 20 26 1 21 27 1 22 25 1 24 25 1 24 26 1 26 27 1', 'C17H22O7', 338.202, 'C', 'np04_1705_11', 51, '', '', '1', 35, NULL, NULL),
(7648, '', '3alpha,4alpha,10beta-Trihydroxy-8alpha-acetoxy-guai-1,11(13)-dien-6alpha,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:6]13O[C:12](=O)[C:11](=[CH2:13])[C@:7]1([H])[C@@H:8](O[C:8001]([CH3:8002])=O)[CH2:9][C@:10]([CH3:14])(O)[C:1]2=[CH:2][C@H:3](O)[C@@:4]([CH3:15])(O)[C@@:5]23[H]', '[H][C@]13OC(=O)C(=C)[C@]1([H])[C@@H](OC(C)=O)C[C@](C)(O)C2=C[C@H](O)[C@@](C)(O)[C@@]23[H]', '[H][C@:78]13O[C:170](=O)[C:137](=[CH2:122])[C@:47]1([H])[C@@H:72](O[C:171]([CH3:21])=O)[CH2:44][C@:70]([CH3:30])(O)[C:145]2=[CH:129][C@H:81](O)[C@@:85]([CH3:17])(O)[C@@:59]23[H]', '27 29 H 15.02 -10.64 H 15.87 -10.61 H 13.54 -11.38 C:13 17.99 -13.37 C:8002 20.78 -9.86 C:14 16.15 -7.06 C:15 11.98 -11.74 O 18.98 -8.28 O 15.45 -15.21 O 10.37 -8.62 O 14.75 -7.06 O 10.89 -10.84 C:2 12.90 -8.09 C:9 16.79 -8.93 O 18.49 -10.62 O 14.27 -12.93 C:8001 19.43 -9.58 C:11 16.62 -12.93 C:12 15.45 -13.76 C:1 14.12 -8.93 C:3 11.73 -9.00 C:8 17.13 -10.35 C:10 15.45 -8.27 C:6 14.73 -11.53 C:7 16.19 -11.53 C:5 13.80 -10.35 C:4 12.21 -10.35 24 1 -1 25 2 -2 26 3 -2 4 18 2 5 17 1 23 6 -2 27 7 -1 8 17 2 9 19 2 21 10 -1 23 11 -1 27 12 -2 13 20 2 13 21 1 14 22 1 14 23 1 15 17 1 22 15 -2 16 19 1 16 24 1 18 19 1 18 25 1 20 23 1 20 26 1 21 27 1 22 25 1 24 25 1 24 26 1 26 27 1', '27 29 H 15.02 -10.64 H 15.87 -10.61 H 13.54 -11.38 C 17.99 -13.37 C 20.78 -9.86 C 16.15 -7.06 C 11.98 -11.74 O 18.98 -8.28 O 15.45 -15.21 O 10.37 -8.62 O 14.75 -7.06 O 10.89 -10.84 C 12.90 -8.09 C 16.79 -8.93 O 18.49 -10.62 O 14.27 -12.93 C 19.43 -9.58 C 16.62 -12.93 C 15.45 -13.76 C 14.12 -8.93 C 11.73 -9.00 C 17.13 -10.35 C 15.45 -8.27 C 14.73 -11.53 C 16.19 -11.53 C 13.80 -10.35 C 12.21 -10.35 24 1 -1 25 2 -2 26 3 -2 4 18 2 5 17 1 23 6 -2 27 7 -1 8 17 2 9 19 2 21 10 -1 23 11 -1 27 12 -2 13 20 2 13 21 1 14 22 1 14 23 1 15 17 1 22 15 -2 16 19 1 16 24 1 18 19 1 18 25 1 20 23 1 20 26 1 21 27 1 22 25 1 24 25 1 24 26 1 26 27 1', '27 29 H 15.02 -10.64 H 15.87 -10.61 H 13.54 -11.38 C:122 17.99 -13.37 C:21 20.78 -9.86 C:30 16.15 -7.06 C:17 11.98 -11.74 O 18.98 -8.28 O 15.45 -15.21 O 10.37 -8.62 O 14.75 -7.06 O 10.89 -10.84 C:129 12.90 -8.09 C:44 16.79 -8.93 O 18.49 -10.62 O 14.27 -12.93 C:171 19.43 -9.58 C:137 16.62 -12.93 C:170 15.45 -13.76 C:145 14.12 -8.93 C:81 11.73 -9.00 C:72 17.13 -10.35 C:70 15.45 -8.27 C:78 14.73 -11.53 C:47 16.19 -11.53 C:59 13.80 -10.35 C:85 12.21 -10.35 24 1 -1 25 2 -2 26 3 -2 4 18 2 5 17 1 23 6 -2 27 7 -1 8 17 2 9 19 2 21 10 -1 23 11 -1 27 12 -2 13 20 2 13 21 1 14 22 1 14 23 1 15 17 1 22 15 -2 16 19 1 16 24 1 18 19 1 18 25 1 20 23 1 20 26 1 21 27 1 22 25 1 24 25 1 24 26 1 26 27 1', 'C17H22O7', 338.202, 'C', 'np04_1705_12', 51, '', '', '1', 35, NULL, NULL),
(7649, '(8R,8''R)-4-Hydroxycubebinone', '', 'Lignans', 'Lignans', 'Dibenzylbutyrolactones', '[CH3:5001]O[c:5]4[cH:6][c:1]([CH2:7][C@H:8]1[CH2:9]O[C:109](=O)[C@@H:108]1[CH2:107][c:101]3[cH:106][c:105](O[CH3:105001])[c:104]2O[CH2:104001]O[c:103]2[cH:102]3)[cH:2][c:3](O[CH3:3001])[c:4]4O', 'COc4cc(C[C@H]1COC(=O)[C@@H]1Cc3cc(OC)c2OCOc2c3)cc(OC)c4O', '[CH3:56]O[c:147]4[cH:105][c:129]([CH2:39][C@H:41]1[CH2:71]O[C:178](=O)[C@@H:47]1[CH2:35][c:132]3[cH:109][c:144](O[CH3:57])[c:134]2O[CH2:101]O[c:149]2[cH:103]3)[cH:105][c:147](O[CH3:56])[c:134]4O', '30 33 C:5001 12.50 -12.55 C:3001 11.33 -6.23 C:105001 18.90 -15.97 O 19.44 -11.49 O 11.30 -10.42 C:6 14.97 -9.75 C:2 13.77 -7.68 C:106 17.69 -12.51 C:102 15.32 -12.51 C:104001 14.82 -16.11 C:9 19.01 -7.96 C:7 16.26 -7.70 C:107 16.50 -10.43 O 13.75 -11.85 O 11.32 -7.64 O 18.90 -14.56 O 19.82 -9.06 O 14.24 -14.81 O 16.23 -15.97 C:109 19.01 -10.17 C:1 14.98 -8.38 C:101 16.50 -11.81 C:5 13.75 -10.44 C:3 12.53 -8.36 C:105 17.69 -13.88 C:103 15.32 -13.88 C:4 12.53 -9.73 C:104 16.50 -14.56 C:8 17.69 -8.38 C:108 17.69 -9.74 1 14 1 2 15 1 3 16 1 4 20 2 5 27 1 6 21 1 6 23 2 7 21 2 7 24 1 8 22 1 8 25 2 9 22 2 9 26 1 10 18 1 10 19 1 11 17 1 29 11 -1 12 21 1 12 29 1 13 22 1 13 30 1 14 23 1 15 24 1 16 25 1 17 20 1 18 26 1 19 28 1 30 20 -2 23 27 1 24 27 2 25 28 1 26 28 2 29 30 1', '30 33 C 12.50 -12.55 C 11.33 -6.23 C 18.90 -15.97 O 19.44 -11.49 O 11.30 -10.42 C 14.97 -9.75 C 13.77 -7.68 C 17.69 -12.51 C 15.32 -12.51 C 14.82 -16.11 C 19.01 -7.96 C 16.26 -7.70 C 16.50 -10.43 O 13.75 -11.85 O 11.32 -7.64 O 18.90 -14.56 O 19.82 -9.06 O 14.24 -14.81 O 16.23 -15.97 C 19.01 -10.17 C 14.98 -8.38 C 16.50 -11.81 C 13.75 -10.44 C 12.53 -8.36 C 17.69 -13.88 C 15.32 -13.88 C 12.53 -9.73 C 16.50 -14.56 C 17.69 -8.38 C 17.69 -9.74 1 14 1 2 15 1 3 16 1 4 20 2 5 27 1 6 21 1 6 23 2 7 21 2 7 24 1 8 22 1 8 25 2 9 22 2 9 26 1 10 18 1 10 19 1 11 17 1 29 11 -1 12 21 1 12 29 1 13 22 1 13 30 1 14 23 1 15 24 1 16 25 1 17 20 1 18 26 1 19 28 1 30 20 -2 23 27 1 24 27 2 25 28 1 26 28 2 29 30 1', '30 33 C:56 12.50 -12.55 C:56 11.33 -6.23 C:57 18.90 -15.97 O 19.44 -11.49 O 11.30 -10.42 C:105 14.97 -9.75 C:105 13.77 -7.68 C:109 17.69 -12.51 C:103 15.32 -12.51 C:101 14.82 -16.11 C:71 19.01 -7.96 C:39 16.26 -7.70 C:35 16.50 -10.43 O 13.75 -11.85 O 11.32 -7.64 O 18.90 -14.56 O 19.82 -9.06 O 14.24 -14.81 O 16.23 -15.97 C:178 19.01 -10.17 C:129 14.98 -8.38 C:132 16.50 -11.81 C:147 13.75 -10.44 C:147 12.53 -8.36 C:144 17.69 -13.88 C:149 15.32 -13.88 C:134 12.53 -9.73 C:134 16.50 -14.56 C:41 17.69 -8.38 C:47 17.69 -9.74 1 14 1 2 15 1 3 16 1 4 20 2 5 27 1 6 21 1 6 23 2 7 21 2 7 24 1 8 22 1 8 25 2 9 22 2 9 26 1 10 18 1 10 19 1 11 17 1 29 11 -1 12 21 1 12 29 1 13 22 1 13 30 1 14 23 1 15 24 1 16 25 1 17 20 1 18 26 1 19 28 1 30 20 -2 23 27 1 24 27 2 25 28 1 26 28 2 29 30 1', 'C22H24O8', 416.231, 'C', 'np05_64_1', 2342, '', '', '1', 35, NULL, NULL),
(7650, '(8R,8''R,9''S)-5-Methoxyclusin', '', 'Lignans', 'Lignans', 'Dibenzylbutyrolactones', '[H][C@:108]2([CH2:107][c:101]1[cH:102][c:103](O[CH3:103001])[c:104](O[CH3:104001])[c:105](O[CH3:105001])[cH:106]1)[C@@H:109](O)O[CH2:9][C@@H:8]2[CH2:7][c:1]4[cH:6][c:5](O[CH3:5001])[c:4]3O[CH2:3001]O[c:3]3[cH:2]4', '[H][C@]2(Cc1cc(OC)c(OC)c(OC)c1)[C@@H](O)OC[C@@H]2Cc4cc(OC)c3OCOc3c4', '[H][C@:53]2([CH2:34][c:134]1[cH:106][c:153](O[CH3:56])[c:136](O[CH3:61])[c:153](O[CH3:56])[cH:106]1)[C@@H:103](O)O[CH2:72][C@@H:46]2[CH2:39][c:135]4[cH:109][c:144](O[CH3:57])[c:135]3O[CH2:101]O[c:149]3[cH:103]4', '32 35 H 18.21 -9.65 C:103001 13.39 -12.81 C:105001 19.43 -14.93 C:5001 12.97 -11.47 C:104001 15.79 -15.77 O 19.98 -10.40 C:6 15.46 -8.65 C:102 15.82 -11.43 C:106 18.21 -11.43 C:2 14.25 -6.57 C:3001 10.80 -7.92 C:9 19.55 -6.85 C:7 16.78 -6.59 C:107 17.01 -9.33 O 14.62 -13.52 O 19.43 -13.52 O 14.22 -10.77 O 17.01 -15.06 O 11.69 -6.80 O 11.67 -9.05 O 20.36 -7.95 C:1 15.47 -7.27 C:101 17.01 -10.73 C:103 15.82 -12.82 C:105 18.21 -12.82 C:5 14.23 -9.34 C:3 13.01 -7.25 C:104 17.01 -13.52 C:4 13.00 -8.63 C:109 19.55 -9.07 C:8 18.21 -7.27 C:108 18.21 -8.64 32 1 -1 2 15 1 3 16 1 4 17 1 5 18 1 30 6 -2 7 22 1 7 26 2 8 23 2 8 24 1 9 23 1 9 25 2 10 22 2 10 27 1 11 19 1 11 20 1 12 21 1 31 12 -1 13 22 1 13 31 1 14 23 1 14 32 1 15 24 1 16 25 1 17 26 1 18 28 1 19 27 1 20 29 1 21 30 1 24 28 2 25 28 1 26 29 1 27 29 2 30 32 1 31 32 1', '32 35 H 18.21 -9.65 C 13.39 -12.81 C 19.43 -14.93 C 12.97 -11.47 C 15.79 -15.77 O 19.98 -10.40 C 15.46 -8.65 C 15.82 -11.43 C 18.21 -11.43 C 14.25 -6.57 C 10.80 -7.92 C 19.55 -6.85 C 16.78 -6.59 C 17.01 -9.33 O 14.62 -13.52 O 19.43 -13.52 O 14.22 -10.77 O 17.01 -15.06 O 11.69 -6.80 O 11.67 -9.05 O 20.36 -7.95 C 15.47 -7.27 C 17.01 -10.73 C 15.82 -12.82 C 18.21 -12.82 C 14.23 -9.34 C 13.01 -7.25 C 17.01 -13.52 C 13.00 -8.63 C 19.55 -9.07 C 18.21 -7.27 C 18.21 -8.64 32 1 -1 2 15 1 3 16 1 4 17 1 5 18 1 30 6 -2 7 22 1 7 26 2 8 23 2 8 24 1 9 23 1 9 25 2 10 22 2 10 27 1 11 19 1 11 20 1 12 21 1 31 12 -1 13 22 1 13 31 1 14 23 1 14 32 1 15 24 1 16 25 1 17 26 1 18 28 1 19 27 1 20 29 1 21 30 1 24 28 2 25 28 1 26 29 1 27 29 2 30 32 1 31 32 1', '32 35 H 18.21 -9.65 C:56 13.39 -12.81 C:56 19.43 -14.93 C:57 12.97 -11.47 C:61 15.79 -15.77 O 19.98 -10.40 C:109 15.46 -8.65 C:106 15.82 -11.43 C:106 18.21 -11.43 C:103 14.25 -6.57 C:101 10.80 -7.92 C:72 19.55 -6.85 C:39 16.78 -6.59 C:34 17.01 -9.33 O 14.62 -13.52 O 19.43 -13.52 O 14.22 -10.77 O 17.01 -15.06 O 11.69 -6.80 O 11.67 -9.05 O 20.36 -7.95 C:135 15.47 -7.27 C:134 17.01 -10.73 C:153 15.82 -12.82 C:153 18.21 -12.82 C:144 14.23 -9.34 C:149 13.01 -7.25 C:136 17.01 -13.52 C:135 13.00 -8.63 C:103 19.55 -9.07 C:46 18.21 -7.27 C:53 18.21 -8.64 32 1 -1 2 15 1 3 16 1 4 17 1 5 18 1 30 6 -2 7 22 1 7 26 2 8 23 2 8 24 1 9 23 1 9 25 2 10 22 2 10 27 1 11 19 1 11 20 1 12 21 1 31 12 -1 13 22 1 13 31 1 14 23 1 14 32 1 15 24 1 16 25 1 17 26 1 18 28 1 19 27 1 20 29 1 21 30 1 24 28 2 25 28 1 26 29 1 27 29 2 30 32 1 31 32 1', 'C23H28O8', 432.249, 'C', 'np05_64_2', 2342, '', '', '1', 35, NULL, NULL),
(7651, '', '(5alpha,8alpha)-2-Oxo-1(10),3,7(11)-guaiatrien-12,8-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:8]23[CH2:9][C:10]([CH3:14])=[C:1]1[C:2](=O)[CH:3]=[C:4]([CH3:15])[C@:5]1([H])[CH2:6][C:7]2=[C:11]([CH3:13])[C:12](=O)O3', '[H][C@]23CC(C)=C1C(=O)C=C(C)[C@]1([H])CC2=C(C)C(=O)O3', '[H][C@:78]23[CH2:42][C:143]([CH3:21])=[C:138]1[C:196](=O)[CH:134]=[C:169]([CH3:17])[C@:46]1([H])[CH2:30][C:161]2=[C:123]([CH3:8])[C:174](=O)O3', '20 22 H 17.94 -10.34 H 13.72 -12.11 C:15 11.56 -12.29 C:14 15.58 -7.61 C:13 16.62 -14.74 O 13.08 -7.51 O 19.60 -13.87 C:3 11.95 -9.76 C:9 16.90 -9.69 C:6 14.86 -12.25 O 18.47 -11.62 C:4 12.43 -11.11 C:10 15.58 -9.06 C:2 13.08 -8.87 C:11 17.12 -13.41 C:12 18.47 -13.02 C:7 16.31 -12.25 C:1 14.30 -9.69 C:8 17.22 -11.11 C:5 13.97 -11.11 19 1 -1 20 2 -2 3 12 1 4 13 1 5 15 1 6 14 2 7 16 2 8 12 2 8 14 1 9 13 1 9 19 1 10 17 1 10 20 1 11 16 1 11 19 1 12 20 1 13 18 2 14 18 1 15 16 1 15 17 2 17 19 1 18 20 1', '20 22 H 17.94 -10.34 H 13.72 -12.11 C 11.56 -12.29 C 15.58 -7.61 C 16.62 -14.74 O 13.08 -7.51 O 19.60 -13.87 C 11.95 -9.76 C 16.90 -9.69 C 14.86 -12.25 O 18.47 -11.62 C 12.43 -11.11 C 15.58 -9.06 C 13.08 -8.87 C 17.12 -13.41 C 18.47 -13.02 C 16.31 -12.25 C 14.30 -9.69 C 17.22 -11.11 C 13.97 -11.11 19 1 -1 20 2 -2 3 12 1 4 13 1 5 15 1 6 14 2 7 16 2 8 12 2 8 14 1 9 13 1 9 19 1 10 17 1 10 20 1 11 16 1 11 19 1 12 20 1 13 18 2 14 18 1 15 16 1 15 17 2 17 19 1 18 20 1', '20 22 H 17.94 -10.34 H 13.72 -12.11 C:17 11.56 -12.29 C:21 15.58 -7.61 C:8 16.62 -14.74 O 13.08 -7.51 O 19.60 -13.87 C:134 11.95 -9.76 C:42 16.90 -9.69 C:30 14.86 -12.25 O 18.47 -11.62 C:169 12.43 -11.11 C:143 15.58 -9.06 C:196 13.08 -8.87 C:123 17.12 -13.41 C:174 18.47 -13.02 C:161 16.31 -12.25 C:138 14.30 -9.69 C:78 17.22 -11.11 C:46 13.97 -11.11 19 1 -1 20 2 -2 3 12 1 4 13 1 5 15 1 6 14 2 7 16 2 8 12 2 8 14 1 9 13 1 9 19 1 10 17 1 10 20 1 11 16 1 11 19 1 12 20 1 13 18 2 14 18 1 15 16 1 15 17 2 17 19 1 18 20 1', 'C15H16O3', 244.175, 'C', 'np05_64_3', 2342, '', '', '1', 35, NULL, NULL),
(7652, '', '(1alpha,2beta,5alpha,8alpha10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:8]34[CH2:9][C@@:10]1([CH3:14])O[C@:1]12[C@H:2](O)[CH:3]=[C:4]([CH3:15])[C@:5]2([H])[CH2:6][C:7]3=[C:11]([CH3:13])[C:12](=O)O4', '[H][C@]34C[C@@]1(C)O[C@]12[C@H](O)C=C(C)[C@]2([H])CC3=C(C)C(=O)O4', '[H][C@:79]34[CH2:42][C@@:60]1([CH3:21])O[C@:75]12[C@H:80](O)[CH:127]=[C:150]([CH3:16])[C@:50]2([H])[CH2:31][C:161]3=[C:122]([CH3:8])[C:174](=O)O4', '21 24 H 17.93 -10.36 H 13.70 -12.13 C:15 11.53 -12.31 C:13 16.60 -14.78 C:14 16.41 -8.02 O 19.60 -13.91 O 13.06 -7.52 C:3 11.92 -9.78 C:6 14.84 -12.27 C:9 16.88 -9.71 O 18.46 -11.63 O 14.38 -8.31 C:4 12.41 -11.12 C:11 17.11 -13.43 C:12 18.46 -13.04 C:7 16.28 -12.27 C:2 13.06 -8.89 C:8 17.21 -11.12 C:5 13.95 -11.12 C:10 15.55 -9.08 C:1 14.28 -9.71 18 1 -1 19 2 -2 3 13 1 4 14 1 20 5 -1 6 15 2 17 7 -1 8 13 2 8 17 1 9 16 1 9 19 1 10 18 1 10 20 1 11 15 1 11 18 1 20 12 -2 21 12 -2 13 19 1 14 15 1 14 16 2 16 18 1 17 21 1 19 21 1 20 21 1', '21 24 H 17.93 -10.36 H 13.70 -12.13 C 11.53 -12.31 C 16.60 -14.78 C 16.41 -8.02 O 19.60 -13.91 O 13.06 -7.52 C 11.92 -9.78 C 14.84 -12.27 C 16.88 -9.71 O 18.46 -11.63 O 14.38 -8.31 C 12.41 -11.12 C 17.11 -13.43 C 18.46 -13.04 C 16.28 -12.27 C 13.06 -8.89 C 17.21 -11.12 C 13.95 -11.12 C 15.55 -9.08 C 14.28 -9.71 18 1 -1 19 2 -2 3 13 1 4 14 1 20 5 -1 6 15 2 17 7 -1 8 13 2 8 17 1 9 16 1 9 19 1 10 18 1 10 20 1 11 15 1 11 18 1 20 12 -2 21 12 -2 13 19 1 14 15 1 14 16 2 16 18 1 17 21 1 19 21 1 20 21 1', '21 24 H 17.93 -10.36 H 13.70 -12.13 C:16 11.53 -12.31 C:8 16.60 -14.78 C:21 16.41 -8.02 O 19.60 -13.91 O 13.06 -7.52 C:127 11.92 -9.78 C:31 14.84 -12.27 C:42 16.88 -9.71 O 18.46 -11.63 O 14.38 -8.31 C:150 12.41 -11.12 C:122 17.11 -13.43 C:174 18.46 -13.04 C:161 16.28 -12.27 C:80 13.06 -8.89 C:79 17.21 -11.12 C:50 13.95 -11.12 C:60 15.55 -9.08 C:75 14.28 -9.71 18 1 -1 19 2 -2 3 13 1 4 14 1 20 5 -1 6 15 2 17 7 -1 8 13 2 8 17 1 9 16 1 9 19 1 10 18 1 10 20 1 11 15 1 11 18 1 20 12 -2 21 12 -2 13 19 1 14 15 1 14 16 2 16 18 1 17 21 1 19 21 1 20 21 1', 'C15H18O4', 262.174, 'C', 'np05_64_4', 2342, '', '', '1', 35, NULL, NULL),
(7653, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:5]12[C:4](=[CH2:15])[CH2:3][CH2:2][C@:1]1(O)[C@@:10]([CH3:14])(O)[C@H:9](O[C:16](=O)[C:17]([CH3:20])=[CH:18][CH3:19])[CH2:8][C@H:7]([CH:11]([CH3:12])[CH3:13])[C:6]2=O', '[H][C@]12C(=C)CC[C@]1(O)[C@@](C)(O)[C@H](OC(=O)C(C)=CC)C[C@H](C(C)C)C2=O', '[H][C@:59]12[C:147](=[CH2:111])[CH2:31][CH2:35][C@:86]1(O)[C@@:78]([CH3:17])(O)[C@H:77](O[C:168](=O)[C:128]([CH3:21])=[CH:139][CH3:16])[CH2:28][C@H:55]([CH:32]([CH3:21])[CH3:18])[C:210]2=O', '26 27 H 12.55 -12.46 C:15 10.41 -12.64 C:19 20.75 -10.37 C:20 18.78 -7.22 C:12 17.19 -13.88 C:13 14.94 -15.07 C:14 15.08 -8.22 O 18.38 -10.91 O 13.08 -13.85 O 13.68 -8.24 O 13.32 -8.97 C:18 20.44 -9.00 C:3 10.79 -10.15 C:2 11.92 -9.25 C:8 16.02 -11.47 O 16.73 -9.13 C:17 19.09 -8.59 C:4 11.26 -11.47 C:16 18.07 -9.54 C:6 13.69 -12.60 C:11 15.75 -13.88 C:9 15.70 -10.08 C:7 15.12 -12.60 C:5 12.80 -11.47 C:10 14.40 -9.44 C:1 13.12 -10.08 24 1 -2 2 18 2 3 12 1 4 17 1 5 21 1 6 21 1 25 7 -2 8 19 2 9 20 2 25 10 -1 26 11 -1 12 17 2 13 14 1 13 18 1 14 26 1 15 22 1 15 23 1 16 19 1 22 16 -2 17 19 1 18 24 1 20 23 1 20 24 1 23 21 -2 22 25 1 24 26 1 25 26 1', '26 27 H 12.55 -12.46 C 10.41 -12.64 C 20.75 -10.37 C 18.78 -7.22 C 17.19 -13.88 C 14.94 -15.07 C 15.08 -8.22 O 18.38 -10.91 O 13.08 -13.85 O 13.68 -8.24 O 13.32 -8.97 C 20.44 -9.00 C 10.79 -10.15 C 11.92 -9.25 C 16.02 -11.47 O 16.73 -9.13 C 19.09 -8.59 C 11.26 -11.47 C 18.07 -9.54 C 13.69 -12.60 C 15.75 -13.88 C 15.70 -10.08 C 15.12 -12.60 C 12.80 -11.47 C 14.40 -9.44 C 13.12 -10.08 24 1 -2 2 18 2 3 12 1 4 17 1 5 21 1 6 21 1 25 7 -2 8 19 2 9 20 2 25 10 -1 26 11 -1 12 17 2 13 14 1 13 18 1 14 26 1 15 22 1 15 23 1 16 19 1 22 16 -2 17 19 1 18 24 1 20 23 1 20 24 1 23 21 -2 22 25 1 24 26 1 25 26 1', '26 27 H 12.55 -12.46 C:111 10.41 -12.64 C:16 20.75 -10.37 C:21 18.78 -7.22 C:21 17.19 -13.88 C:18 14.94 -15.07 C:17 15.08 -8.22 O 18.38 -10.91 O 13.08 -13.85 O 13.68 -8.24 O 13.32 -8.97 C:139 20.44 -9.00 C:31 10.79 -10.15 C:35 11.92 -9.25 C:28 16.02 -11.47 O 16.73 -9.13 C:128 19.09 -8.59 C:147 11.26 -11.47 C:168 18.07 -9.54 C:210 13.69 -12.60 C:32 15.75 -13.88 C:77 15.70 -10.08 C:55 15.12 -12.60 C:59 12.80 -11.47 C:78 14.40 -9.44 C:86 13.12 -10.08 24 1 -2 2 18 2 3 12 1 4 17 1 5 21 1 6 21 1 25 7 -2 8 19 2 9 20 2 25 10 -1 26 11 -1 12 17 2 13 14 1 13 18 1 14 26 1 15 22 1 15 23 1 16 19 1 22 16 -2 17 19 1 18 24 1 20 23 1 20 24 1 23 21 -2 22 25 1 24 26 1 25 26 1', 'C20H30O5', 350.219, 'C', 'np05_447_1', 1722, '', '', '1', 35, NULL, NULL),
(7654, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[CH3:15][C:4]2=[CH:5][C:6](=O)[C@@H:7]([CH:11]([CH3:12])[CH3:13])[CH2:8][C@@H:9](O[C:16](=O)[C:17]1([CH3:20])O[CH:18]1[CH3:19])[C@:10]([CH3:14])(O)[C:1](=O)[CH2:2][CH2:3]2', 'CC2=CC(=O)[C@@H](C(C)C)C[C@@H](OC(=O)C1(C)OC1C)[C@](C)(O)C(=O)CC2', '[CH3:18][C:149]2=[CH:128][C:205](=O)[C@@H:55]([CH:31]([CH3:21])[CH3:20])[CH2:29][C@@H:74](O[C:171](=O)[C:60]1([CH3:19])O[CH:60]1[CH3:14])[C@:83]([CH3:17])(O)[C:214](=O)[CH2:34][CH2:37]2', '26 27 C:15 13.19 -15.05 C:12 19.24 -12.97 C:13 18.04 -15.01 C:19 19.21 -7.24 C:14 13.70 -12.74 C:20 18.01 -10.78 O 15.59 -15.07 O 13.19 -9.43 O 16.77 -7.29 O 15.07 -12.74 C:5 14.37 -13.03 C:3 11.92 -12.98 C:2 11.92 -11.54 C:8 16.85 -11.54 O 15.60 -9.43 O 19.21 -10.05 C:4 13.17 -13.67 C:6 15.60 -13.67 C:1 13.17 -10.83 C:16 16.77 -8.70 C:11 18.04 -13.64 C:18 19.21 -8.65 C:9 15.60 -10.83 C:7 16.85 -12.98 C:10 14.40 -11.54 C:17 18.01 -9.38 1 17 1 2 21 1 3 21 1 4 22 1 25 5 -1 6 26 1 7 18 2 8 19 2 9 20 2 25 10 -2 11 17 2 11 18 1 12 13 1 12 17 1 13 19 1 14 23 1 14 24 1 15 20 1 23 15 -2 16 22 1 16 26 1 18 24 1 19 25 1 20 26 1 24 21 -2 22 26 1 23 25 1', '26 27 C 13.19 -15.05 C 19.24 -12.97 C 18.04 -15.01 C 19.21 -7.24 C 13.70 -12.74 C 18.01 -10.78 O 15.59 -15.07 O 13.19 -9.43 O 16.77 -7.29 O 15.07 -12.74 C 14.37 -13.03 C 11.92 -12.98 C 11.92 -11.54 C 16.85 -11.54 O 15.60 -9.43 O 19.21 -10.05 C 13.17 -13.67 C 15.60 -13.67 C 13.17 -10.83 C 16.77 -8.70 C 18.04 -13.64 C 19.21 -8.65 C 15.60 -10.83 C 16.85 -12.98 C 14.40 -11.54 C 18.01 -9.38 1 17 1 2 21 1 3 21 1 4 22 1 25 5 -1 6 26 1 7 18 2 8 19 2 9 20 2 25 10 -2 11 17 2 11 18 1 12 13 1 12 17 1 13 19 1 14 23 1 14 24 1 15 20 1 23 15 -2 16 22 1 16 26 1 18 24 1 19 25 1 20 26 1 24 21 -2 22 26 1 23 25 1', '26 27 C:18 13.19 -15.05 C:21 19.24 -12.97 C:20 18.04 -15.01 C:14 19.21 -7.24 C:17 13.70 -12.74 C:19 18.01 -10.78 O 15.59 -15.07 O 13.19 -9.43 O 16.77 -7.29 O 15.07 -12.74 C:128 14.37 -13.03 C:37 11.92 -12.98 C:34 11.92 -11.54 C:29 16.85 -11.54 O 15.60 -9.43 O 19.21 -10.05 C:149 13.17 -13.67 C:205 15.60 -13.67 C:214 13.17 -10.83 C:171 16.77 -8.70 C:31 18.04 -13.64 C:60 19.21 -8.65 C:74 15.60 -10.83 C:55 16.85 -12.98 C:83 14.40 -11.54 C:60 18.01 -9.38 1 17 1 2 21 1 3 21 1 4 22 1 25 5 -1 6 26 1 7 18 2 8 19 2 9 20 2 25 10 -2 11 17 2 11 18 1 12 13 1 12 17 1 13 19 1 14 23 1 14 24 1 15 20 1 23 15 -2 16 22 1 16 26 1 18 24 1 19 25 1 20 26 1 24 21 -2 22 26 1 23 25 1', 'C20H30O6', 366.21, 'C', 'np05_447_2', 1722, '', '', '1', 35, NULL, NULL),
(7655, '', '3alpha,8alpha-Dihydroxy-1rH,5rH,6ÇH,11ÇH-guai-4(15),10(14)-dien-12,6-olide 8-O-2-hydroxymethylacrylate', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH2:2][C@@H:3](O)[C:4](=[CH2:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@@H:11]([CH3:13])[C@:7]2([H])[C@@H:8](O[C:8001](=O)[C:8002](=[CH2:8004])[CH2:8003]O)[CH2:9][C:10]3=[CH2:14]', '[H][C@@]13C[C@@H](O)C(=C)[C@]1([H])[C@@]2([H])OC(=O)[C@@H](C)[C@]2([H])[C@@H](OC(=O)C(=C)CO)CC3=C', '[H][C@@:45]13[CH2:40][C@@H:74](O)[C:155](=[CH2:112])[C@:52]1([H])[C@@:81]2([H])O[C:181](=O)[C@@H:43]([CH3:16])[C@:54]2([H])[C@@H:78](O[C:167](=O)[C:142](=[CH2:126])[CH2:62]O)[CH2:42][C:145]3=[CH2:118]', '29 31 H 13.17 -8.11 H 13.86 -10.79 H 14.72 -10.76 H 12.36 -11.52 C:8004 20.10 -11.35 C:14 14.29 -6.90 C:15 10.11 -11.70 C:13 16.86 -13.51 O 17.85 -8.40 O 14.29 -15.39 O 21.96 -9.27 O 9.17 -8.75 C:8003 20.59 -8.98 C:9 15.65 -9.05 C:2 11.70 -8.21 O 17.36 -10.78 O 13.11 -13.06 C:8002 19.66 -10.02 C:10 14.29 -8.39 C:4 11.01 -10.49 C:8001 18.29 -9.73 C:12 14.29 -13.90 C:3 10.52 -9.12 C:11 15.47 -13.06 C:8 15.99 -10.49 C:1 12.95 -9.05 C:6 13.56 -11.66 C:7 15.04 -11.66 C:5 12.62 -10.49 26 1 -2 27 2 -1 28 3 -2 29 4 -2 5 18 2 6 19 2 7 20 2 24 8 -2 9 21 2 10 22 2 11 13 1 23 12 -2 13 18 1 14 19 1 14 25 1 15 23 1 15 26 1 16 21 1 25 16 -2 17 22 1 17 27 1 18 21 1 19 26 1 20 23 1 20 29 1 22 24 1 24 28 1 25 28 1 26 29 1 27 28 1 27 29 1', '29 31 H 13.17 -8.11 H 13.86 -10.79 H 14.72 -10.76 H 12.36 -11.52 C 20.10 -11.35 C 14.29 -6.90 C 10.11 -11.70 C 16.86 -13.51 O 17.85 -8.40 O 14.29 -15.39 O 21.96 -9.27 O 9.17 -8.75 C 20.59 -8.98 C 15.65 -9.05 C 11.70 -8.21 O 17.36 -10.78 O 13.11 -13.06 C 19.66 -10.02 C 14.29 -8.39 C 11.01 -10.49 C 18.29 -9.73 C 14.29 -13.90 C 10.52 -9.12 C 15.47 -13.06 C 15.99 -10.49 C 12.95 -9.05 C 13.56 -11.66 C 15.04 -11.66 C 12.62 -10.49 26 1 -2 27 2 -1 28 3 -2 29 4 -2 5 18 2 6 19 2 7 20 2 24 8 -2 9 21 2 10 22 2 11 13 1 23 12 -2 13 18 1 14 19 1 14 25 1 15 23 1 15 26 1 16 21 1 25 16 -2 17 22 1 17 27 1 18 21 1 19 26 1 20 23 1 20 29 1 22 24 1 24 28 1 25 28 1 26 29 1 27 28 1 27 29 1', '29 31 H 13.17 -8.11 H 13.86 -10.79 H 14.72 -10.76 H 12.36 -11.52 C:126 20.10 -11.35 C:118 14.29 -6.90 C:112 10.11 -11.70 C:16 16.86 -13.51 O 17.85 -8.40 O 14.29 -15.39 O 21.96 -9.27 O 9.17 -8.75 C:62 20.59 -8.98 C:42 15.65 -9.05 C:40 11.70 -8.21 O 17.36 -10.78 O 13.11 -13.06 C:142 19.66 -10.02 C:145 14.29 -8.39 C:155 11.01 -10.49 C:167 18.29 -9.73 C:181 14.29 -13.90 C:74 10.52 -9.12 C:43 15.47 -13.06 C:78 15.99 -10.49 C:45 12.95 -9.05 C:81 13.56 -11.66 C:54 15.04 -11.66 C:52 12.62 -10.49 26 1 -2 27 2 -1 28 3 -2 29 4 -2 5 18 2 6 19 2 7 20 2 24 8 -2 9 21 2 10 22 2 11 13 1 23 12 -2 13 18 1 14 19 1 14 25 1 15 23 1 15 26 1 16 21 1 25 16 -2 17 22 1 17 27 1 18 21 1 19 26 1 20 23 1 20 29 1 22 24 1 24 28 1 25 28 1 26 29 1 27 28 1 27 29 1', 'C19H24O6', 348.231, 'M', 'np05_762_1', 2400, '', '', '1', 35, NULL, NULL),
(7656, '', '3alpha,8alpha-Dihydroxy-1rH,5rH,6ÇH,11ÇH-guai-4(15),10(14)-dien-12,6-olide 8-O-2-methylacrylate', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH2:2][C@@H:3](O)[C:4](=[CH2:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@@H:11]([CH3:13])[C@:7]2([H])[C@@H:8](O[C:8001](=O)[C:8002](=[CH2:8004])[CH3:8003])[CH2:9][C:10]3=[CH2:14]', '[H][C@@]13C[C@@H](O)C(=C)[C@]1([H])[C@@]2([H])OC(=O)[C@@H](C)[C@]2([H])[C@@H](OC(=O)C(=C)C)CC3=C', '[H][C@@:43]13[CH2:38][C@@H:72](O)[C:152](=[CH2:110])[C@:50]1([H])[C@@:79]2([H])O[C:179](=O)[C@@H:41]([CH3:15])[C@:52]2([H])[C@@H:76](O[C:166](=O)[C:136](=[CH2:126])[CH3:17])[CH2:39][C:142]3=[CH2:116]', '28 30 H 13.84 -8.11 H 14.53 -10.79 H 15.39 -10.76 H 13.03 -11.52 C:8004 20.77 -11.35 C:14 14.96 -6.90 C:15 10.78 -11.70 C:8003 21.26 -8.98 C:13 17.53 -13.51 O 18.52 -8.40 O 14.96 -15.39 O 9.84 -8.75 C:9 16.32 -9.05 C:2 12.37 -8.21 O 18.03 -10.78 O 13.78 -13.06 C:8002 20.33 -10.02 C:10 14.96 -8.39 C:4 11.68 -10.49 C:8001 18.96 -9.73 C:12 14.96 -13.90 C:3 11.19 -9.12 C:11 16.14 -13.06 C:8 16.66 -10.49 C:1 13.62 -9.05 C:6 14.23 -11.66 C:7 15.71 -11.66 C:5 13.29 -10.49 25 1 -2 26 2 -1 27 3 -2 28 4 -2 5 17 2 6 18 2 7 19 2 8 17 1 23 9 -2 10 20 2 11 21 2 22 12 -2 13 18 1 13 24 1 14 22 1 14 25 1 15 20 1 24 15 -2 16 21 1 16 26 1 17 20 1 18 25 1 19 22 1 19 28 1 21 23 1 23 27 1 24 27 1 25 28 1 26 27 1 26 28 1', '28 30 H 13.84 -8.11 H 14.53 -10.79 H 15.39 -10.76 H 13.03 -11.52 C 20.77 -11.35 C 14.96 -6.90 C 10.78 -11.70 C 21.26 -8.98 C 17.53 -13.51 O 18.52 -8.40 O 14.96 -15.39 O 9.84 -8.75 C 16.32 -9.05 C 12.37 -8.21 O 18.03 -10.78 O 13.78 -13.06 C 20.33 -10.02 C 14.96 -8.39 C 11.68 -10.49 C 18.96 -9.73 C 14.96 -13.90 C 11.19 -9.12 C 16.14 -13.06 C 16.66 -10.49 C 13.62 -9.05 C 14.23 -11.66 C 15.71 -11.66 C 13.29 -10.49 25 1 -2 26 2 -1 27 3 -2 28 4 -2 5 17 2 6 18 2 7 19 2 8 17 1 23 9 -2 10 20 2 11 21 2 22 12 -2 13 18 1 13 24 1 14 22 1 14 25 1 15 20 1 24 15 -2 16 21 1 16 26 1 17 20 1 18 25 1 19 22 1 19 28 1 21 23 1 23 27 1 24 27 1 25 28 1 26 27 1 26 28 1', '28 30 H 13.84 -8.11 H 14.53 -10.79 H 15.39 -10.76 H 13.03 -11.52 C:126 20.77 -11.35 C:116 14.96 -6.90 C:110 10.78 -11.70 C:17 21.26 -8.98 C:15 17.53 -13.51 O 18.52 -8.40 O 14.96 -15.39 O 9.84 -8.75 C:39 16.32 -9.05 C:38 12.37 -8.21 O 18.03 -10.78 O 13.78 -13.06 C:136 20.33 -10.02 C:142 14.96 -8.39 C:152 11.68 -10.49 C:166 18.96 -9.73 C:179 14.96 -13.90 C:72 11.19 -9.12 C:41 16.14 -13.06 C:76 16.66 -10.49 C:43 13.62 -9.05 C:79 14.23 -11.66 C:52 15.71 -11.66 C:50 13.29 -10.49 25 1 -2 26 2 -1 27 3 -2 28 4 -2 5 17 2 6 18 2 7 19 2 8 17 1 23 9 -2 10 20 2 11 21 2 22 12 -2 13 18 1 13 24 1 14 22 1 14 25 1 15 20 1 24 15 -2 16 21 1 16 26 1 17 20 1 18 25 1 19 22 1 19 28 1 21 23 1 23 27 1 24 27 1 25 28 1 26 27 1 26 28 1', 'C19H24O5', 332.232, 'M', 'np05_762_2', 2400, '', '', '1', 35, NULL, NULL),
(7657, '', '3alpha,7alpha,12-Trihydroxyeudesm-4(15),11(13)-diene', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][C@:7](O)([C:11](=[CH2:13])[CH2:12]O)[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][C@@H:2](O)[CH2:3][C:4]2=[CH2:15]', '[H][C@@]12C[C@](O)(C(=C)CO)CC[C@@]1(C)C[C@@H](O)CC2=C', '[H][C@@:45]12[CH2:36][C@:75](O)([C:158](=[CH2:109])[CH2:64]O)[CH2:33][CH2:38][C@@:36]1([CH3:17])[CH2:52][C@@H:69](O)[CH2:48][C:150]2=[CH2:109]', '19 20 H 14.76 -12.39 C:13 17.22 -13.75 C:15 13.55 -13.44 C:14 14.76 -8.51 O 20.02 -13.78 O 11.10 -9.21 O 18.63 -10.66 C:12 19.33 -12.57 C:8 17.24 -9.91 C:9 16.01 -9.19 C:3 12.30 -11.35 C:1 13.55 -9.19 C:6 16.01 -12.03 C:11 17.93 -12.55 C:4 13.55 -12.03 C:2 12.30 -9.91 C:5 14.76 -11.39 C:7 17.24 -11.35 C:10 14.76 -9.91 17 1 -2 2 14 2 3 15 2 19 4 -1 5 8 1 16 6 -2 18 7 -2 8 14 1 9 10 1 9 18 1 10 19 1 11 15 1 11 16 1 12 16 1 12 19 1 13 17 1 13 18 1 18 14 -1 15 17 1 17 19 1', '19 20 H 14.76 -12.39 C 17.22 -13.75 C 13.55 -13.44 C 14.76 -8.51 O 20.02 -13.78 O 11.10 -9.21 O 18.63 -10.66 C 19.33 -12.57 C 17.24 -9.91 C 16.01 -9.19 C 12.30 -11.35 C 13.55 -9.19 C 16.01 -12.03 C 17.93 -12.55 C 13.55 -12.03 C 12.30 -9.91 C 14.76 -11.39 C 17.24 -11.35 C 14.76 -9.91 17 1 -2 2 14 2 3 15 2 19 4 -1 5 8 1 16 6 -2 18 7 -2 8 14 1 9 10 1 9 18 1 10 19 1 11 15 1 11 16 1 12 16 1 12 19 1 13 17 1 13 18 1 18 14 -1 15 17 1 17 19 1', '19 20 H 14.76 -12.39 C:109 17.22 -13.75 C:109 13.55 -13.44 C:17 14.76 -8.51 O 20.02 -13.78 O 11.10 -9.21 O 18.63 -10.66 C:64 19.33 -12.57 C:33 17.24 -9.91 C:38 16.01 -9.19 C:48 12.30 -11.35 C:52 13.55 -9.19 C:36 16.01 -12.03 C:158 17.93 -12.55 C:150 13.55 -12.03 C:69 12.30 -9.91 C:45 14.76 -11.39 C:75 17.24 -11.35 C:36 14.76 -9.91 17 1 -2 2 14 2 3 15 2 19 4 -1 5 8 1 16 6 -2 18 7 -2 8 14 1 9 10 1 9 18 1 10 19 1 11 15 1 11 16 1 12 16 1 12 19 1 13 17 1 13 18 1 18 14 -1 15 17 1 17 19 1', 'C15H24O3', 252.167, 'M', 'np05_762_3', 2400, '', '', '1', 35, NULL, NULL),
(7658, 'Chlorohyssopifolin A', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH2:2][C@H:3](O)[C@:4](O)([CH2:15]Cl)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]2([H])[C@@H:8](O[C:8001](=O)[C@@:8002]([CH3:8201])(O)[CH2:8003]Cl)[CH2:9][C:10]3=[CH2:14]', '[H][C@@]13C[C@H](O)[C@](O)(CCl)[C@]1([H])[C@@]2([H])OC(=O)C(=C)[C@]2([H])[C@@H](OC(=O)[C@@](C)(O)CCl)CC3=C', '[H][C@@:46]13[CH2:35][C@H:76](O)[C@:85](O)([CH2:50]Cl)[C@:58]1([H])[C@@:77]2([H])O[C:168](=O)[C:137](=[CH2:122])[C@:47]2([H])[C@@H:76](O[C:173](=O)[C@@:75]([CH3:23])(O)[CH2:51]Cl)[CH2:38][C:142]3=[CH2:119]', '32 34 H 13.64 -8.09 H 14.33 -10.78 H 15.19 -10.75 H 12.82 -11.52 C:14 14.76 -6.86 C:13 17.33 -13.50 C:8201 20.58 -11.28 O 14.76 -15.38 O 18.31 -8.36 O 9.62 -8.73 O 21.50 -10.23 O 11.24 -11.86 Cl 20.58 -7.58 Cl 9.93 -12.36 C:8003 21.04 -8.91 C:15 10.15 -10.98 C:9 16.12 -9.03 C:2 12.16 -8.19 O 17.83 -10.74 O 13.58 -13.05 C:10 14.76 -8.37 C:11 15.94 -13.05 C:12 14.76 -13.90 C:8001 18.75 -9.69 C:3 10.98 -9.10 C:8 16.45 -10.47 C:8002 20.12 -9.96 C:1 13.41 -9.03 C:6 14.03 -11.66 C:7 15.51 -11.66 C:5 13.08 -10.47 C:4 11.47 -10.47 28 1 -2 29 2 -1 30 3 -2 31 4 -2 5 21 2 6 22 2 7 27 1 8 23 2 9 24 2 25 10 -1 27 11 -2 32 12 -2 13 15 1 14 16 1 27 15 -1 32 16 -1 17 21 1 17 26 1 18 25 1 18 28 1 19 24 1 26 19 -2 20 23 1 20 29 1 21 28 1 22 23 1 22 30 1 24 27 1 25 32 1 26 30 1 28 31 1 29 30 1 29 31 1 31 32 1', '32 34 H 13.64 -8.09 H 14.33 -10.78 H 15.19 -10.75 H 12.82 -11.52 C 14.76 -6.86 C 17.33 -13.50 C 20.58 -11.28 O 14.76 -15.38 O 18.31 -8.36 O 9.62 -8.73 O 21.50 -10.23 O 11.24 -11.86 Cl 20.58 -7.58 Cl 9.93 -12.36 C 21.04 -8.91 C 10.15 -10.98 C 16.12 -9.03 C 12.16 -8.19 O 17.83 -10.74 O 13.58 -13.05 C 14.76 -8.37 C 15.94 -13.05 C 14.76 -13.90 C 18.75 -9.69 C 10.98 -9.10 C 16.45 -10.47 C 20.12 -9.96 C 13.41 -9.03 C 14.03 -11.66 C 15.51 -11.66 C 13.08 -10.47 C 11.47 -10.47 28 1 -2 29 2 -1 30 3 -2 31 4 -2 5 21 2 6 22 2 7 27 1 8 23 2 9 24 2 25 10 -1 27 11 -2 32 12 -2 13 15 1 14 16 1 27 15 -1 32 16 -1 17 21 1 17 26 1 18 25 1 18 28 1 19 24 1 26 19 -2 20 23 1 20 29 1 21 28 1 22 23 1 22 30 1 24 27 1 25 32 1 26 30 1 28 31 1 29 30 1 29 31 1 31 32 1', '32 34 H 13.64 -8.09 H 14.33 -10.78 H 15.19 -10.75 H 12.82 -11.52 C:119 14.76 -6.86 C:122 17.33 -13.50 C:23 20.58 -11.28 O 14.76 -15.38 O 18.31 -8.36 O 9.62 -8.73 O 21.50 -10.23 O 11.24 -11.86 Cl 20.58 -7.58 Cl 9.93 -12.36 C:51 21.04 -8.91 C:50 10.15 -10.98 C:38 16.12 -9.03 C:35 12.16 -8.19 O 17.83 -10.74 O 13.58 -13.05 C:142 14.76 -8.37 C:137 15.94 -13.05 C:168 14.76 -13.90 C:173 18.75 -9.69 C:76 10.98 -9.10 C:76 16.45 -10.47 C:75 20.12 -9.96 C:46 13.41 -9.03 C:77 14.03 -11.66 C:47 15.51 -11.66 C:58 13.08 -10.47 C:85 11.47 -10.47 28 1 -2 29 2 -1 30 3 -2 31 4 -2 5 21 2 6 22 2 7 27 1 8 23 2 9 24 2 25 10 -1 27 11 -2 32 12 -2 13 15 1 14 16 1 27 15 -1 32 16 -1 17 21 1 17 26 1 18 25 1 18 28 1 19 24 1 26 19 -2 20 23 1 20 29 1 21 28 1 22 23 1 22 30 1 24 27 1 25 32 1 26 30 1 28 31 1 29 30 1 29 31 1 31 32 1', 'C19H24Cl2O7', 435.136, 'C', 'np05_1042_7', 255, '', '', '1', 35, NULL, NULL),
(7659, 'Chlorohyssopifolin B', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH2:2][C@H:3](O)[C@:4](O)([CH2:15]Br)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]2([H])[C@@H:8](O[C:8001](=O)[C@@:8002]([CH3:8201])(O)[CH2:8003]Br)[CH2:9][C:10]3=[CH2:14]', '[H][C@@]13C[C@H](O)[C@](O)(CBr)[C@]1([H])[C@@]2([H])OC(=O)C(=C)[C@]2([H])[C@@H](OC(=O)[C@@](C)(O)CBr)CC3=C', '[H][C@@:47]13[CH2:35][C@H:77](O)[C@:85](O)([CH2:39]Br)[C@:59]1([H])[C@@:78]2([H])O[C:170](=O)[C:138](=[CH2:123])[C@:49]2([H])[C@@H:76](O[C:173](=O)[C@@:75]([CH3:25])(O)[CH2:40]Br)[CH2:40][C:144]3=[CH2:118]', '32 34 H 13.64 -8.09 H 14.33 -10.78 H 15.19 -10.75 H 12.82 -11.52 C:14 14.76 -6.86 C:13 17.33 -13.50 C:8201 20.58 -11.28 O 14.76 -15.38 O 18.31 -8.36 O 9.62 -8.73 O 21.50 -10.23 O 11.24 -11.86 Br 20.58 -7.58 Br 9.93 -12.36 C:8003 21.04 -8.91 C:15 10.15 -10.98 C:9 16.12 -9.03 C:2 12.16 -8.19 O 17.83 -10.74 O 13.58 -13.05 C:10 14.76 -8.37 C:11 15.94 -13.05 C:12 14.76 -13.90 C:8001 18.75 -9.69 C:3 10.98 -9.10 C:8 16.45 -10.47 C:8002 20.12 -9.96 C:1 13.41 -9.03 C:6 14.03 -11.66 C:7 15.51 -11.66 C:5 13.08 -10.47 C:4 11.47 -10.47 28 1 -2 29 2 -1 30 3 -2 31 4 -2 5 21 2 6 22 2 7 27 1 8 23 2 9 24 2 25 10 -1 27 11 -2 32 12 -2 13 15 1 14 16 1 27 15 -1 32 16 -1 17 21 1 17 26 1 18 25 1 18 28 1 19 24 1 26 19 -2 20 23 1 20 29 1 21 28 1 22 23 1 22 30 1 24 27 1 25 32 1 26 30 1 28 31 1 29 30 1 29 31 1 31 32 1', '32 34 H 13.64 -8.09 H 14.33 -10.78 H 15.19 -10.75 H 12.82 -11.52 C 14.76 -6.86 C 17.33 -13.50 C 20.58 -11.28 O 14.76 -15.38 O 18.31 -8.36 O 9.62 -8.73 O 21.50 -10.23 O 11.24 -11.86 Br 20.58 -7.58 Br 9.93 -12.36 C 21.04 -8.91 C 10.15 -10.98 C 16.12 -9.03 C 12.16 -8.19 O 17.83 -10.74 O 13.58 -13.05 C 14.76 -8.37 C 15.94 -13.05 C 14.76 -13.90 C 18.75 -9.69 C 10.98 -9.10 C 16.45 -10.47 C 20.12 -9.96 C 13.41 -9.03 C 14.03 -11.66 C 15.51 -11.66 C 13.08 -10.47 C 11.47 -10.47 28 1 -2 29 2 -1 30 3 -2 31 4 -2 5 21 2 6 22 2 7 27 1 8 23 2 9 24 2 25 10 -1 27 11 -2 32 12 -2 13 15 1 14 16 1 27 15 -1 32 16 -1 17 21 1 17 26 1 18 25 1 18 28 1 19 24 1 26 19 -2 20 23 1 20 29 1 21 28 1 22 23 1 22 30 1 24 27 1 25 32 1 26 30 1 28 31 1 29 30 1 29 31 1 31 32 1', '32 34 H 13.64 -8.09 H 14.33 -10.78 H 15.19 -10.75 H 12.82 -11.52 C:118 14.76 -6.86 C:123 17.33 -13.50 C:25 20.58 -11.28 O 14.76 -15.38 O 18.31 -8.36 O 9.62 -8.73 O 21.50 -10.23 O 11.24 -11.86 Br 20.58 -7.58 Br 9.93 -12.36 C:40 21.04 -8.91 C:39 10.15 -10.98 C:40 16.12 -9.03 C:35 12.16 -8.19 O 17.83 -10.74 O 13.58 -13.05 C:144 14.76 -8.37 C:138 15.94 -13.05 C:170 14.76 -13.90 C:173 18.75 -9.69 C:77 10.98 -9.10 C:76 16.45 -10.47 C:75 20.12 -9.96 C:47 13.41 -9.03 C:78 14.03 -11.66 C:49 15.51 -11.66 C:59 13.08 -10.47 C:85 11.47 -10.47 28 1 -2 29 2 -1 30 3 -2 31 4 -2 5 21 2 6 22 2 7 27 1 8 23 2 9 24 2 25 10 -1 27 11 -2 32 12 -2 13 15 1 14 16 1 27 15 -1 32 16 -1 17 21 1 17 26 1 18 25 1 18 28 1 19 24 1 26 19 -2 20 23 1 20 29 1 21 28 1 22 23 1 22 30 1 24 27 1 25 32 1 26 30 1 28 31 1 29 30 1 29 31 1 31 32 1', 'C19H24Br2O7', 524.039, 'M', 'np05_1042_8', 255, '', '', '1', 35, NULL, NULL),
(7660, 'Chlorohyssopifolin C', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]13[CH2:2][C@H:3](O)[C@:4](O)([CH2:15]I)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]2([H])[C@@H:8](O[C:8001](=O)[C@@:8002]([CH3:8201])(O)[CH2:8003]I)[CH2:9][C:10]3=[CH2:14]', '[H][C@@]13C[C@H](O)[C@](O)(CI)[C@]1([H])[C@@]2([H])OC(=O)C(=C)[C@]2([H])[C@@H](OC(=O)[C@@](C)(O)CI)CC3=C', '[H][C@@:46]13[CH2:35][C@H:76](O)[C@:83](O)([CH2:19]I)[C@:57]1([H])[C@@:80]2([H])O[C:168](=O)[C:137](=[CH2:122])[C@:49]2([H])[C@@H:76](O[C:175](=O)[C@@:73]([CH3:23])(O)[CH2:15]I)[CH2:38][C:142]3=[CH2:119]', '32 34 H 13.64 -8.09 H 14.33 -10.78 H 15.19 -10.75 H 12.82 -11.52 C:14 14.76 -6.86 C:13 17.33 -13.50 C:8201 20.58 -11.28 O 14.76 -15.38 O 18.31 -8.36 O 9.62 -8.73 O 21.50 -10.23 O 11.24 -11.86 I 20.58 -7.58 I 9.93 -12.36 C:8003 21.04 -8.91 C:15 10.15 -10.98 C:9 16.12 -9.03 C:2 12.16 -8.19 O 17.83 -10.74 O 13.58 -13.05 C:10 14.76 -8.37 C:11 15.94 -13.05 C:12 14.76 -13.90 C:8001 18.75 -9.69 C:3 10.98 -9.10 C:8 16.45 -10.47 C:8002 20.12 -9.96 C:1 13.41 -9.03 C:6 14.03 -11.66 C:7 15.51 -11.66 C:5 13.08 -10.47 C:4 11.47 -10.47 28 1 -2 29 2 -1 30 3 -2 31 4 -2 5 21 2 6 22 2 7 27 1 8 23 2 9 24 2 25 10 -1 27 11 -2 32 12 -2 13 15 1 14 16 1 27 15 -1 32 16 -1 17 21 1 17 26 1 18 25 1 18 28 1 19 24 1 26 19 -2 20 23 1 20 29 1 21 28 1 22 23 1 22 30 1 24 27 1 25 32 1 26 30 1 28 31 1 29 30 1 29 31 1 31 32 1', '32 34 H 13.64 -8.09 H 14.33 -10.78 H 15.19 -10.75 H 12.82 -11.52 C 14.76 -6.86 C 17.33 -13.50 C 20.58 -11.28 O 14.76 -15.38 O 18.31 -8.36 O 9.62 -8.73 O 21.50 -10.23 O 11.24 -11.86 I 20.58 -7.58 I 9.93 -12.36 C 21.04 -8.91 C 10.15 -10.98 C 16.12 -9.03 C 12.16 -8.19 O 17.83 -10.74 O 13.58 -13.05 C 14.76 -8.37 C 15.94 -13.05 C 14.76 -13.90 C 18.75 -9.69 C 10.98 -9.10 C 16.45 -10.47 C 20.12 -9.96 C 13.41 -9.03 C 14.03 -11.66 C 15.51 -11.66 C 13.08 -10.47 C 11.47 -10.47 28 1 -2 29 2 -1 30 3 -2 31 4 -2 5 21 2 6 22 2 7 27 1 8 23 2 9 24 2 25 10 -1 27 11 -2 32 12 -2 13 15 1 14 16 1 27 15 -1 32 16 -1 17 21 1 17 26 1 18 25 1 18 28 1 19 24 1 26 19 -2 20 23 1 20 29 1 21 28 1 22 23 1 22 30 1 24 27 1 25 32 1 26 30 1 28 31 1 29 30 1 29 31 1 31 32 1', '32 34 H 13.64 -8.09 H 14.33 -10.78 H 15.19 -10.75 H 12.82 -11.52 C:119 14.76 -6.86 C:122 17.33 -13.50 C:23 20.58 -11.28 O 14.76 -15.38 O 18.31 -8.36 O 9.62 -8.73 O 21.50 -10.23 O 11.24 -11.86 I 20.58 -7.58 I 9.93 -12.36 C:15 21.04 -8.91 C:19 10.15 -10.98 C:38 16.12 -9.03 C:35 12.16 -8.19 O 17.83 -10.74 O 13.58 -13.05 C:142 14.76 -8.37 C:137 15.94 -13.05 C:168 14.76 -13.90 C:175 18.75 -9.69 C:76 10.98 -9.10 C:76 16.45 -10.47 C:73 20.12 -9.96 C:46 13.41 -9.03 C:80 14.03 -11.66 C:49 15.51 -11.66 C:57 13.08 -10.47 C:83 11.47 -10.47 28 1 -2 29 2 -1 30 3 -2 31 4 -2 5 21 2 6 22 2 7 27 1 8 23 2 9 24 2 25 10 -1 27 11 -2 32 12 -2 13 15 1 14 16 1 27 15 -1 32 16 -1 17 21 1 17 26 1 18 25 1 18 28 1 19 24 1 26 19 -2 20 23 1 20 29 1 21 28 1 22 23 1 22 30 1 24 27 1 25 32 1 26 30 1 28 31 1 29 30 1 29 31 1 31 32 1', 'C19H24I2O7', 618.04, 'C', 'np05_1042_9', 255, '', '', '1', 35, NULL, NULL),
(7661, 'solstitiolide', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]14[CH2:2][C@H:3](O)[C@:4](O)([CH2:15]Cl)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]2([H])[C@@H:8](O[C:8001](=O)[C@:8002]3([CH3:8003])[CH2:8004]O3)[CH2:9][C:10]4=[CH2:14]', '[H][C@@]14C[C@H](O)[C@](O)(CCl)[C@]1([H])[C@@]2([H])OC(=O)C(=C)[C@]2([H])[C@@H](OC(=O)[C@]3(C)CO3)CC4=C', '[H][C@@:46]14[CH2:35][C@H:76](O)[C@:85](O)([CH2:50]Cl)[C@:58]1([H])[C@@:77]2([H])O[C:169](=O)[C:137](=[CH2:122])[C@:47]2([H])[C@@H:75](O[C:170](=O)[C@:54]3([CH3:17])[CH2:53]O3)[CH2:38][C:142]4=[CH2:118]', '31 34 H 13.72 -8.08 H 14.41 -10.77 H 15.27 -10.74 H 12.90 -11.50 C:14 14.84 -6.87 C:13 17.40 -13.50 C:8003 20.63 -11.25 O 14.84 -15.38 O 18.36 -8.34 O 9.67 -8.71 O 11.30 -11.84 Cl 9.98 -12.35 C:15 10.20 -10.96 C:8004 20.43 -8.55 C:9 16.20 -9.01 C:2 12.23 -8.18 O 21.50 -9.46 O 17.89 -10.73 O 13.66 -13.04 C:10 14.84 -8.36 C:11 16.02 -13.04 C:12 14.84 -13.89 C:8001 18.81 -9.67 C:3 11.03 -9.08 C:8 16.53 -10.46 C:1 13.49 -9.01 C:6 14.11 -11.64 C:8002 20.17 -9.93 C:7 15.59 -11.64 C:5 13.17 -10.46 C:4 11.53 -10.46 26 1 -2 27 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 28 1 8 22 2 9 23 2 24 10 -1 31 11 -2 12 13 1 31 13 -1 14 17 1 28 14 -1 15 20 1 15 25 1 16 24 1 16 26 1 28 17 -2 18 23 1 25 18 -2 19 22 1 19 27 1 20 26 1 21 22 1 21 29 1 23 28 1 24 31 1 25 29 1 26 30 1 27 29 1 27 30 1 30 31 1', '31 34 H 13.72 -8.08 H 14.41 -10.77 H 15.27 -10.74 H 12.90 -11.50 C 14.84 -6.87 C 17.40 -13.50 C 20.63 -11.25 O 14.84 -15.38 O 18.36 -8.34 O 9.67 -8.71 O 11.30 -11.84 Cl 9.98 -12.35 C 10.20 -10.96 C 20.43 -8.55 C 16.20 -9.01 C 12.23 -8.18 O 21.50 -9.46 O 17.89 -10.73 O 13.66 -13.04 C 14.84 -8.36 C 16.02 -13.04 C 14.84 -13.89 C 18.81 -9.67 C 11.03 -9.08 C 16.53 -10.46 C 13.49 -9.01 C 14.11 -11.64 C 20.17 -9.93 C 15.59 -11.64 C 13.17 -10.46 C 11.53 -10.46 26 1 -2 27 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 28 1 8 22 2 9 23 2 24 10 -1 31 11 -2 12 13 1 31 13 -1 14 17 1 28 14 -1 15 20 1 15 25 1 16 24 1 16 26 1 28 17 -2 18 23 1 25 18 -2 19 22 1 19 27 1 20 26 1 21 22 1 21 29 1 23 28 1 24 31 1 25 29 1 26 30 1 27 29 1 27 30 1 30 31 1', '31 34 H 13.72 -8.08 H 14.41 -10.77 H 15.27 -10.74 H 12.90 -11.50 C:118 14.84 -6.87 C:122 17.40 -13.50 C:17 20.63 -11.25 O 14.84 -15.38 O 18.36 -8.34 O 9.67 -8.71 O 11.30 -11.84 Cl 9.98 -12.35 C:50 10.20 -10.96 C:53 20.43 -8.55 C:38 16.20 -9.01 C:35 12.23 -8.18 O 21.50 -9.46 O 17.89 -10.73 O 13.66 -13.04 C:142 14.84 -8.36 C:137 16.02 -13.04 C:169 14.84 -13.89 C:170 18.81 -9.67 C:76 11.03 -9.08 C:75 16.53 -10.46 C:46 13.49 -9.01 C:77 14.11 -11.64 C:54 20.17 -9.93 C:47 15.59 -11.64 C:58 13.17 -10.46 C:85 11.53 -10.46 26 1 -2 27 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 28 1 8 22 2 9 23 2 24 10 -1 31 11 -2 12 13 1 31 13 -1 14 17 1 28 14 -1 15 20 1 15 25 1 16 24 1 16 26 1 28 17 -2 18 23 1 25 18 -2 19 22 1 19 27 1 20 26 1 21 22 1 21 29 1 23 28 1 24 31 1 25 29 1 26 30 1 27 29 1 27 30 1 30 31 1', 'C19H23ClO7', 398.684, 'C', 'np05_1042_10', 255, '', '', '1', 35, NULL, NULL),
(7662, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]24[CH2:2][C@H:3](O)[C@:4]1([CH2:15]O1)[C@:5]2([H])[C@@:6]3([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]3([H])[C@@H:8](O[C:8001](=O)[C@@:8002]([CH3:8003])(O)[CH2:8004]Br)[CH2:9][C:10]4=[CH2:14]', '[H][C@@]24C[C@H](O)[C@]1(CO1)[C@]2([H])[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](OC(=O)[C@@](C)(O)CBr)CC4=C', '[H][C@@:46]24[CH2:36][C@H:76](O)[C@:68]1([CH2:48]O1)[C@:54]2([H])[C@@:77]3([H])O[C:169](=O)[C:137](=[CH2:122])[C@:48]3([H])[C@@H:76](O[C:173](=O)[C@@:74]([CH3:24])(O)[CH2:40]Br)[CH2:38][C:141]4=[CH2:119]', '31 34 H 13.64 -8.11 H 14.33 -10.78 H 15.19 -10.75 H 12.79 -11.53 C:14 14.76 -6.90 C:13 17.31 -13.54 C:8003 20.55 -11.32 O 14.76 -15.42 O 18.27 -8.39 O 9.61 -8.74 O 21.48 -10.27 Br 20.60 -7.62 C:8004 21.04 -8.95 C:15 10.14 -10.98 C:9 16.12 -9.04 C:2 12.14 -8.21 O 11.22 -11.87 O 17.81 -10.76 O 13.58 -13.06 C:10 14.76 -8.39 C:11 15.94 -13.06 C:12 14.76 -13.94 C:8001 18.73 -9.71 C:3 10.96 -9.11 C:8 16.44 -10.48 C:8002 20.11 -9.99 C:1 13.40 -9.04 C:6 14.03 -11.67 C:7 15.51 -11.67 C:5 13.06 -10.48 C:4 11.45 -10.48 27 1 -2 28 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 26 1 8 22 2 9 23 2 24 10 -1 26 11 -2 12 13 1 26 13 -1 14 17 1 31 14 -1 15 20 1 15 25 1 16 24 1 16 27 1 31 17 -2 18 23 1 25 18 -2 19 22 1 19 28 1 20 27 1 21 22 1 21 29 1 23 26 1 24 31 1 25 29 1 27 30 1 28 29 1 28 30 1 30 31 1', '31 34 H 13.64 -8.11 H 14.33 -10.78 H 15.19 -10.75 H 12.79 -11.53 C 14.76 -6.90 C 17.31 -13.54 C 20.55 -11.32 O 14.76 -15.42 O 18.27 -8.39 O 9.61 -8.74 O 21.48 -10.27 Br 20.60 -7.62 C 21.04 -8.95 C 10.14 -10.98 C 16.12 -9.04 C 12.14 -8.21 O 11.22 -11.87 O 17.81 -10.76 O 13.58 -13.06 C 14.76 -8.39 C 15.94 -13.06 C 14.76 -13.94 C 18.73 -9.71 C 10.96 -9.11 C 16.44 -10.48 C 20.11 -9.99 C 13.40 -9.04 C 14.03 -11.67 C 15.51 -11.67 C 13.06 -10.48 C 11.45 -10.48 27 1 -2 28 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 26 1 8 22 2 9 23 2 24 10 -1 26 11 -2 12 13 1 26 13 -1 14 17 1 31 14 -1 15 20 1 15 25 1 16 24 1 16 27 1 31 17 -2 18 23 1 25 18 -2 19 22 1 19 28 1 20 27 1 21 22 1 21 29 1 23 26 1 24 31 1 25 29 1 27 30 1 28 29 1 28 30 1 30 31 1', '31 34 H 13.64 -8.11 H 14.33 -10.78 H 15.19 -10.75 H 12.79 -11.53 C:119 14.76 -6.90 C:122 17.31 -13.54 C:24 20.55 -11.32 O 14.76 -15.42 O 18.27 -8.39 O 9.61 -8.74 O 21.48 -10.27 Br 20.60 -7.62 C:40 21.04 -8.95 C:48 10.14 -10.98 C:38 16.12 -9.04 C:36 12.14 -8.21 O 11.22 -11.87 O 17.81 -10.76 O 13.58 -13.06 C:141 14.76 -8.39 C:137 15.94 -13.06 C:169 14.76 -13.94 C:173 18.73 -9.71 C:76 10.96 -9.11 C:76 16.44 -10.48 C:74 20.11 -9.99 C:46 13.40 -9.04 C:77 14.03 -11.67 C:48 15.51 -11.67 C:54 13.06 -10.48 C:68 11.45 -10.48 27 1 -2 28 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 26 1 8 22 2 9 23 2 24 10 -1 26 11 -2 12 13 1 26 13 -1 14 17 1 31 14 -1 15 20 1 15 25 1 16 24 1 16 27 1 31 17 -2 18 23 1 25 18 -2 19 22 1 19 28 1 20 27 1 21 22 1 21 29 1 23 26 1 24 31 1 25 29 1 27 30 1 28 29 1 28 30 1 30 31 1', 'C19H23BrO7', 443.135, 'C', 'np05_1042_12', 255, '', '', '1', 35, 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
(7663, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]14[CH2:2][C@H:3](O)[C@:4](O)([CH2:15]Br)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]2([H])[C@@H:8](O[C:8001](=O)[C@:8002]3([CH3:8003])[CH2:8004]O3)[CH2:9][C:10]4=[CH2:14]', '[H][C@@]14C[C@H](O)[C@](O)(CBr)[C@]1([H])[C@@]2([H])OC(=O)C(=C)[C@]2([H])[C@@H](OC(=O)[C@]3(C)CO3)CC4=C', '[H][C@@:46]14[CH2:35][C@H:76](O)[C@:84](O)([CH2:41]Br)[C@:57]1([H])[C@@:78]2([H])O[C:168](=O)[C:137](=[CH2:122])[C@:48]2([H])[C@@H:75](O[C:170](=O)[C@:54]3([CH3:17])[CH2:53]O3)[CH2:38][C:142]4=[CH2:118]', '31 34 H 13.72 -8.08 H 14.41 -10.77 H 15.27 -10.74 H 12.90 -11.50 C:14 14.84 -6.87 C:13 17.40 -13.50 C:8003 20.63 -11.25 O 14.84 -15.38 O 18.36 -8.34 O 9.67 -8.71 O 11.30 -11.84 Br 9.98 -12.35 C:15 10.20 -10.96 C:8004 20.43 -8.55 C:9 16.20 -9.01 C:2 12.23 -8.18 O 21.50 -9.46 O 17.89 -10.73 O 13.66 -13.04 C:10 14.84 -8.36 C:11 16.02 -13.04 C:12 14.84 -13.89 C:8001 18.81 -9.67 C:3 11.03 -9.08 C:8 16.53 -10.46 C:1 13.49 -9.01 C:6 14.11 -11.64 C:8002 20.17 -9.93 C:7 15.59 -11.64 C:5 13.17 -10.46 C:4 11.53 -10.46 26 1 -2 27 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 28 1 8 22 2 9 23 2 24 10 -1 31 11 -2 12 13 1 31 13 -1 14 17 1 28 14 -1 15 20 1 15 25 1 16 24 1 16 26 1 28 17 -2 18 23 1 25 18 -2 19 22 1 19 27 1 20 26 1 21 22 1 21 29 1 23 28 1 24 31 1 25 29 1 26 30 1 27 29 1 27 30 1 30 31 1', '31 34 H 13.72 -8.08 H 14.41 -10.77 H 15.27 -10.74 H 12.90 -11.50 C 14.84 -6.87 C 17.40 -13.50 C 20.63 -11.25 O 14.84 -15.38 O 18.36 -8.34 O 9.67 -8.71 O 11.30 -11.84 Br 9.98 -12.35 C 10.20 -10.96 C 20.43 -8.55 C 16.20 -9.01 C 12.23 -8.18 O 21.50 -9.46 O 17.89 -10.73 O 13.66 -13.04 C 14.84 -8.36 C 16.02 -13.04 C 14.84 -13.89 C 18.81 -9.67 C 11.03 -9.08 C 16.53 -10.46 C 13.49 -9.01 C 14.11 -11.64 C 20.17 -9.93 C 15.59 -11.64 C 13.17 -10.46 C 11.53 -10.46 26 1 -2 27 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 28 1 8 22 2 9 23 2 24 10 -1 31 11 -2 12 13 1 31 13 -1 14 17 1 28 14 -1 15 20 1 15 25 1 16 24 1 16 26 1 28 17 -2 18 23 1 25 18 -2 19 22 1 19 27 1 20 26 1 21 22 1 21 29 1 23 28 1 24 31 1 25 29 1 26 30 1 27 29 1 27 30 1 30 31 1', '31 34 H 13.72 -8.08 H 14.41 -10.77 H 15.27 -10.74 H 12.90 -11.50 C:118 14.84 -6.87 C:122 17.40 -13.50 C:17 20.63 -11.25 O 14.84 -15.38 O 18.36 -8.34 O 9.67 -8.71 O 11.30 -11.84 Br 9.98 -12.35 C:41 10.20 -10.96 C:53 20.43 -8.55 C:38 16.20 -9.01 C:35 12.23 -8.18 O 21.50 -9.46 O 17.89 -10.73 O 13.66 -13.04 C:142 14.84 -8.36 C:137 16.02 -13.04 C:168 14.84 -13.89 C:170 18.81 -9.67 C:76 11.03 -9.08 C:75 16.53 -10.46 C:46 13.49 -9.01 C:78 14.11 -11.64 C:54 20.17 -9.93 C:48 15.59 -11.64 C:57 13.17 -10.46 C:84 11.53 -10.46 26 1 -2 27 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 28 1 8 22 2 9 23 2 24 10 -1 31 11 -2 12 13 1 31 13 -1 14 17 1 28 14 -1 15 20 1 15 25 1 16 24 1 16 26 1 28 17 -2 18 23 1 25 18 -2 19 22 1 19 27 1 20 26 1 21 22 1 21 29 1 23 28 1 24 31 1 25 29 1 26 30 1 27 29 1 27 30 1 30 31 1', 'C19H23BrO7', 443.135, 'C', 'np05_1042_13', 255, '', '', '1', 35, NULL, NULL),
(7664, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]24[CH2:2][C@H:3](O)[C@:4]1([CH2:15]O1)[C@:5]2([H])[C@@:6]3([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]3([H])[C@@H:8](O[C:8001](=O)[C@@:8002]([CH3:8003])(O)[CH2:8004]I)[CH2:9][C:10]4=[CH2:14]', '[H][C@@]24C[C@H](O)[C@]1(CO1)[C@]2([H])[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](OC(=O)[C@@](C)(O)CI)CC4=C', '[H][C@@:46]24[CH2:36][C@H:76](O)[C@:68]1([CH2:49]O1)[C@:54]2([H])[C@@:76]3([H])O[C:169](=O)[C:137](=[CH2:122])[C@:48]3([H])[C@@H:76](O[C:175](=O)[C@@:73]([CH3:15])(O)[CH2:21]I)[CH2:38][C:141]4=[CH2:119]', '31 34 H 13.64 -8.11 H 14.33 -10.78 H 15.19 -10.75 H 12.79 -11.53 C:14 14.76 -6.90 C:13 17.31 -13.54 C:8003 20.55 -11.32 O 14.76 -15.42 O 18.27 -8.39 O 9.61 -8.74 O 21.48 -10.27 I 20.60 -7.62 C:8004 21.04 -8.95 C:15 10.14 -10.98 C:9 16.12 -9.04 C:2 12.14 -8.21 O 11.22 -11.87 O 17.81 -10.76 O 13.58 -13.06 C:10 14.76 -8.39 C:11 15.94 -13.06 C:12 14.76 -13.94 C:8001 18.73 -9.71 C:3 10.96 -9.11 C:8 16.44 -10.48 C:8002 20.11 -9.99 C:1 13.40 -9.04 C:6 14.03 -11.67 C:7 15.51 -11.67 C:5 13.06 -10.48 C:4 11.45 -10.48 27 1 -2 28 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 26 1 8 22 2 9 23 2 24 10 -1 26 11 -2 12 13 1 26 13 -1 14 17 1 31 14 -1 15 20 1 15 25 1 16 24 1 16 27 1 31 17 -2 18 23 1 25 18 -2 19 22 1 19 28 1 20 27 1 21 22 1 21 29 1 23 26 1 24 31 1 25 29 1 27 30 1 28 29 1 28 30 1 30 31 1', '31 34 H 13.64 -8.11 H 14.33 -10.78 H 15.19 -10.75 H 12.79 -11.53 C 14.76 -6.90 C 17.31 -13.54 C 20.55 -11.32 O 14.76 -15.42 O 18.27 -8.39 O 9.61 -8.74 O 21.48 -10.27 I 20.60 -7.62 C 21.04 -8.95 C 10.14 -10.98 C 16.12 -9.04 C 12.14 -8.21 O 11.22 -11.87 O 17.81 -10.76 O 13.58 -13.06 C 14.76 -8.39 C 15.94 -13.06 C 14.76 -13.94 C 18.73 -9.71 C 10.96 -9.11 C 16.44 -10.48 C 20.11 -9.99 C 13.40 -9.04 C 14.03 -11.67 C 15.51 -11.67 C 13.06 -10.48 C 11.45 -10.48 27 1 -2 28 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 26 1 8 22 2 9 23 2 24 10 -1 26 11 -2 12 13 1 26 13 -1 14 17 1 31 14 -1 15 20 1 15 25 1 16 24 1 16 27 1 31 17 -2 18 23 1 25 18 -2 19 22 1 19 28 1 20 27 1 21 22 1 21 29 1 23 26 1 24 31 1 25 29 1 27 30 1 28 29 1 28 30 1 30 31 1', '31 34 H 13.64 -8.11 H 14.33 -10.78 H 15.19 -10.75 H 12.79 -11.53 C:119 14.76 -6.90 C:122 17.31 -13.54 C:15 20.55 -11.32 O 14.76 -15.42 O 18.27 -8.39 O 9.61 -8.74 O 21.48 -10.27 I 20.60 -7.62 C:21 21.04 -8.95 C:49 10.14 -10.98 C:38 16.12 -9.04 C:36 12.14 -8.21 O 11.22 -11.87 O 17.81 -10.76 O 13.58 -13.06 C:141 14.76 -8.39 C:137 15.94 -13.06 C:169 14.76 -13.94 C:175 18.73 -9.71 C:76 10.96 -9.11 C:76 16.44 -10.48 C:73 20.11 -9.99 C:46 13.40 -9.04 C:76 14.03 -11.67 C:48 15.51 -11.67 C:54 13.06 -10.48 C:68 11.45 -10.48 27 1 -2 28 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 26 1 8 22 2 9 23 2 24 10 -1 26 11 -2 12 13 1 26 13 -1 14 17 1 31 14 -1 15 20 1 15 25 1 16 24 1 16 27 1 31 17 -2 18 23 1 25 18 -2 19 22 1 19 28 1 20 27 1 21 22 1 21 29 1 23 26 1 24 31 1 25 29 1 27 30 1 28 29 1 28 30 1 30 31 1', 'C19H23IO7', 490.135, 'C', 'np05_1042_11', 255, '', '', '1', 35, NULL, NULL),
(7665, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]14[CH2:2][C@H:3](O)[C@:4](O)([CH2:15]I)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]2([H])[C@@H:8](O[C:8001](=O)[C@:8002]3([CH3:8003])[CH2:8004]O3)[CH2:9][C:10]4=[CH2:14]', '[H][C@@]14C[C@H](O)[C@](O)(CI)[C@]1([H])[C@@]2([H])OC(=O)C(=C)[C@]2([H])[C@@H](OC(=O)[C@]3(C)CO3)CC4=C', '[H][C@@:46]14[CH2:35][C@H:77](O)[C@:84](O)([CH2:19]I)[C@:57]1([H])[C@@:80]2([H])O[C:169](=O)[C:137](=[CH2:122])[C@:48]2([H])[C@@H:75](O[C:170](=O)[C@:54]3([CH3:17])[CH2:53]O3)[CH2:38][C:142]4=[CH2:118]', '31 34 H 13.72 -8.08 H 14.41 -10.77 H 15.27 -10.74 H 12.90 -11.50 C:14 14.84 -6.87 C:13 17.40 -13.50 C:8003 20.63 -11.25 O 14.84 -15.38 O 18.36 -8.34 O 9.67 -8.71 O 11.30 -11.84 I 9.98 -12.35 C:15 10.20 -10.96 C:8004 20.43 -8.55 C:9 16.20 -9.01 C:2 12.23 -8.18 O 21.50 -9.46 O 17.89 -10.73 O 13.66 -13.04 C:10 14.84 -8.36 C:11 16.02 -13.04 C:12 14.84 -13.89 C:8001 18.81 -9.67 C:3 11.03 -9.08 C:8 16.53 -10.46 C:1 13.49 -9.01 C:6 14.11 -11.64 C:8002 20.17 -9.93 C:7 15.59 -11.64 C:5 13.17 -10.46 C:4 11.53 -10.46 26 1 -2 27 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 28 1 8 22 2 9 23 2 24 10 -1 31 11 -2 12 13 1 31 13 -1 14 17 1 28 14 -1 15 20 1 15 25 1 16 24 1 16 26 1 28 17 -2 18 23 1 25 18 -2 19 22 1 19 27 1 20 26 1 21 22 1 21 29 1 23 28 1 24 31 1 25 29 1 26 30 1 27 29 1 27 30 1 30 31 1', '31 34 H 13.72 -8.08 H 14.41 -10.77 H 15.27 -10.74 H 12.90 -11.50 C 14.84 -6.87 C 17.40 -13.50 C 20.63 -11.25 O 14.84 -15.38 O 18.36 -8.34 O 9.67 -8.71 O 11.30 -11.84 I 9.98 -12.35 C 10.20 -10.96 C 20.43 -8.55 C 16.20 -9.01 C 12.23 -8.18 O 21.50 -9.46 O 17.89 -10.73 O 13.66 -13.04 C 14.84 -8.36 C 16.02 -13.04 C 14.84 -13.89 C 18.81 -9.67 C 11.03 -9.08 C 16.53 -10.46 C 13.49 -9.01 C 14.11 -11.64 C 20.17 -9.93 C 15.59 -11.64 C 13.17 -10.46 C 11.53 -10.46 26 1 -2 27 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 28 1 8 22 2 9 23 2 24 10 -1 31 11 -2 12 13 1 31 13 -1 14 17 1 28 14 -1 15 20 1 15 25 1 16 24 1 16 26 1 28 17 -2 18 23 1 25 18 -2 19 22 1 19 27 1 20 26 1 21 22 1 21 29 1 23 28 1 24 31 1 25 29 1 26 30 1 27 29 1 27 30 1 30 31 1', '31 34 H 13.72 -8.08 H 14.41 -10.77 H 15.27 -10.74 H 12.90 -11.50 C:118 14.84 -6.87 C:122 17.40 -13.50 C:17 20.63 -11.25 O 14.84 -15.38 O 18.36 -8.34 O 9.67 -8.71 O 11.30 -11.84 I 9.98 -12.35 C:19 10.20 -10.96 C:53 20.43 -8.55 C:38 16.20 -9.01 C:35 12.23 -8.18 O 21.50 -9.46 O 17.89 -10.73 O 13.66 -13.04 C:142 14.84 -8.36 C:137 16.02 -13.04 C:169 14.84 -13.89 C:170 18.81 -9.67 C:77 11.03 -9.08 C:75 16.53 -10.46 C:46 13.49 -9.01 C:80 14.11 -11.64 C:54 20.17 -9.93 C:48 15.59 -11.64 C:57 13.17 -10.46 C:84 11.53 -10.46 26 1 -2 27 2 -1 29 3 -2 30 4 -2 5 20 2 6 21 2 7 28 1 8 22 2 9 23 2 24 10 -1 31 11 -2 12 13 1 31 13 -1 14 17 1 28 14 -1 15 20 1 15 25 1 16 24 1 16 26 1 28 17 -2 18 23 1 25 18 -2 19 22 1 19 27 1 20 26 1 21 22 1 21 29 1 23 28 1 24 31 1 25 29 1 26 30 1 27 29 1 27 30 1 30 31 1', 'C19H23IO7', 490.135, 'C', 'np05_1042_14', 255, '', '', '1', 35, NULL, NULL),
(7666, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]58[CH2:2][C@H:3](O[C:3001](=O)[C@@H:3002]2O[C:3003]([c:3301]1[cH:3302][cH:3303][cH:3304][cH:3305][cH:3306]1)=N[C@H:3004]2[c:3401]3[cH:3402][cH:3403][cH:3404][cH:3405][cH:3406]3)[C@:4]4([CH2:15]O4)[C@:5]5([H])[C@@:6]6([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]6([H])[C@@H:8](O[C:8001](=O)[C@@:8002]7([CH3:8004])[CH2:8003]O7)[CH2:9][C:10]8=[CH2:14]', '[H][C@@]58C[C@H](OC(=O)[C@@H]2OC(c1ccccc1)=N[C@H]2c3ccccc3)[C@]4(CO4)[C@]5([H])[C@@]6([H])OC(=O)C(=C)[C@]6([H])[C@@H](OC(=O)[C@@]7(C)CO7)CC8=C', '[H][C@@:46]58[CH2:35][C@H:80](O[C:170](=O)[C@@H:83]2O[C:163]([c:140]1[cH:129][cH:129][cH:132][cH:129][cH:129]1)=N[C@H:75]2[c:127]3[cH:128][cH:126][cH:128][cH:126][cH:128]3)[C@:66]4([CH2:48]O4)[C@:54]5([H])[C@@:75]6([H])O[C:168](=O)[C:137](=[CH2:122])[C@:49]6([H])[C@@H:75](O[C:169](=O)[C@@:54]7([CH3:17])[CH2:53]O7)[CH2:36][C:140]8=[CH2:119]', '49 56 H 16.98 -10.04 H 17.64 -12.73 H 18.51 -12.70 H 16.16 -13.44 C:14 18.07 -8.81 C:13 20.65 -15.44 C:8004 24.21 -14.84 O 18.07 -17.30 O 11.87 -12.93 O 21.42 -15.16 C:3304 7.74 -5.01 C:3404 8.21 -15.26 C:3303 9.12 -5.21 C:3305 6.87 -6.12 C:3403 7.24 -14.25 C:3405 9.57 -14.92 C:3302 9.64 -6.52 C:3306 7.39 -7.42 C:3402 7.63 -12.90 C:3406 9.96 -13.58 C:8003 22.55 -12.59 C:15 14.59 -13.82 C:9 19.45 -10.98 C:2 15.50 -10.14 N 8.52 -10.12 O 23.93 -12.43 O 13.49 -12.96 O 12.95 -10.66 O 21.15 -12.75 O 10.71 -9.33 O 16.92 -14.99 C:10 18.07 -10.32 C:11 19.27 -14.99 C:12 18.07 -15.83 C:3001 11.87 -11.52 C:8001 21.98 -13.87 C:3003 9.30 -8.94 C:3301 8.78 -7.63 C:3401 8.99 -12.57 C:8 19.78 -12.43 C:3 14.31 -11.05 C:3002 10.71 -10.74 C:3004 9.38 -11.22 C:1 16.76 -10.98 C:8002 23.38 -13.71 C:6 17.35 -13.58 C:7 18.83 -13.58 C:5 16.42 -12.43 C:4 14.80 -12.43 44 1 -2 46 2 -1 47 3 -2 48 4 -2 5 32 2 6 33 2 7 45 1 8 34 2 9 35 2 10 36 2 11 13 2 11 14 1 12 15 2 12 16 1 13 17 1 14 18 2 15 19 1 16 20 2 17 38 2 18 38 1 19 39 2 20 39 1 21 26 1 45 21 -2 22 27 1 49 22 -1 23 32 1 23 40 1 24 41 1 24 44 1 25 37 2 25 43 1 45 26 -1 49 27 -2 28 35 1 41 28 -1 29 36 1 40 29 -2 30 37 1 30 42 1 31 34 1 31 46 1 32 44 1 33 34 1 33 47 1 42 35 -1 36 45 1 37 38 1 43 39 -2 40 47 1 41 49 1 42 43 1 44 48 1 46 47 1 46 48 1 48 49 1', '49 56 H 16.98 -10.04 H 17.64 -12.73 H 18.51 -12.70 H 16.16 -13.44 C 18.07 -8.81 C 20.65 -15.44 C 24.21 -14.84 O 18.07 -17.30 O 11.87 -12.93 O 21.42 -15.16 C 7.74 -5.01 C 8.21 -15.26 C 9.12 -5.21 C 6.87 -6.12 C 7.24 -14.25 C 9.57 -14.92 C 9.64 -6.52 C 7.39 -7.42 C 7.63 -12.90 C 9.96 -13.58 C 22.55 -12.59 C 14.59 -13.82 C 19.45 -10.98 C 15.50 -10.14 N 8.52 -10.12 O 23.93 -12.43 O 13.49 -12.96 O 12.95 -10.66 O 21.15 -12.75 O 10.71 -9.33 O 16.92 -14.99 C 18.07 -10.32 C 19.27 -14.99 C 18.07 -15.83 C 11.87 -11.52 C 21.98 -13.87 C 9.30 -8.94 C 8.78 -7.63 C 8.99 -12.57 C 19.78 -12.43 C 14.31 -11.05 C 10.71 -10.74 C 9.38 -11.22 C 16.76 -10.98 C 23.38 -13.71 C 17.35 -13.58 C 18.83 -13.58 C 16.42 -12.43 C 14.80 -12.43 44 1 -2 46 2 -1 47 3 -2 48 4 -2 5 32 2 6 33 2 7 45 1 8 34 2 9 35 2 10 36 2 11 13 2 11 14 1 12 15 2 12 16 1 13 17 1 14 18 2 15 19 1 16 20 2 17 38 2 18 38 1 19 39 2 20 39 1 21 26 1 45 21 -2 22 27 1 49 22 -1 23 32 1 23 40 1 24 41 1 24 44 1 25 37 2 25 43 1 45 26 -1 49 27 -2 28 35 1 41 28 -1 29 36 1 40 29 -2 30 37 1 30 42 1 31 34 1 31 46 1 32 44 1 33 34 1 33 47 1 42 35 -1 36 45 1 37 38 1 43 39 -2 40 47 1 41 49 1 42 43 1 44 48 1 46 47 1 46 48 1 48 49 1', '49 56 H 16.98 -10.04 H 17.64 -12.73 H 18.51 -12.70 H 16.16 -13.44 C:119 18.07 -8.81 C:122 20.65 -15.44 C:17 24.21 -14.84 O 18.07 -17.30 O 11.87 -12.93 O 21.42 -15.16 C:132 7.74 -5.01 C:128 8.21 -15.26 C:129 9.12 -5.21 C:129 6.87 -6.12 C:126 7.24 -14.25 C:126 9.57 -14.92 C:129 9.64 -6.52 C:129 7.39 -7.42 C:128 7.63 -12.90 C:128 9.96 -13.58 C:53 22.55 -12.59 C:48 14.59 -13.82 C:36 19.45 -10.98 C:35 15.50 -10.14 N 8.52 -10.12 O 23.93 -12.43 O 13.49 -12.96 O 12.95 -10.66 O 21.15 -12.75 O 10.71 -9.33 O 16.92 -14.99 C:140 18.07 -10.32 C:137 19.27 -14.99 C:168 18.07 -15.83 C:170 11.87 -11.52 C:169 21.98 -13.87 C:163 9.30 -8.94 C:140 8.78 -7.63 C:127 8.99 -12.57 C:75 19.78 -12.43 C:80 14.31 -11.05 C:83 10.71 -10.74 C:75 9.38 -11.22 C:46 16.76 -10.98 C:54 23.38 -13.71 C:75 17.35 -13.58 C:49 18.83 -13.58 C:54 16.42 -12.43 C:66 14.80 -12.43 44 1 -2 46 2 -1 47 3 -2 48 4 -2 5 32 2 6 33 2 7 45 1 8 34 2 9 35 2 10 36 2 11 13 2 11 14 1 12 15 2 12 16 1 13 17 1 14 18 2 15 19 1 16 20 2 17 38 2 18 38 1 19 39 2 20 39 1 21 26 1 45 21 -2 22 27 1 49 22 -1 23 32 1 23 40 1 24 41 1 24 44 1 25 37 2 25 43 1 45 26 -1 49 27 -2 28 35 1 41 28 -1 29 36 1 40 29 -2 30 37 1 30 42 1 31 34 1 31 46 1 32 44 1 33 34 1 33 47 1 42 35 -1 36 45 1 37 38 1 43 39 -2 40 47 1 41 49 1 42 43 1 44 48 1 46 47 1 46 48 1 48 49 1', 'C35H33NO9', 611.408, 'C', 'np05_1042_16', 255, '', '', '1', 35, NULL, NULL),
(7667, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]47[CH2:2][C@H:3](O[C:3001](=O)[C@H:3002](O)[C@@H:3003](N[C:3004](=O)[c:3401]1[cH:3402][cH:3403][cH:3404][cH:3405][cH:3406]1)[c:3301]2[cH:3302][cH:3303][cH:3304][cH:3305][cH:3306]2)[C@:4]3([CH2:15]O3)[C@:5]4([H])[C@@:6]5([H])O[C:12](=O)[C:11](=[CH2:13])[C@:7]5([H])[C@@H:8](O[C:8001](=O)[C@@:8002]6([CH3:8004])[CH2:8003]O6)[CH2:9][C:10]7=[CH2:14]', '[H][C@@]47C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c2ccccc2)[C@]3(CO3)[C@]4([H])[C@@]5([H])OC(=O)C(=C)[C@]5([H])[C@@H](OC(=O)[C@@]6(C)CO6)CC7=C', '[H][C@@:47]47[CH2:35][C@H:82](O[C:169](=O)[C@H:73](O)[C@@H:55](N[C:172](=O)[c:133]1[cH:127][cH:127][cH:128][cH:127][cH:127]1)[c:138]2[cH:129][cH:129][cH:132][cH:129][cH:129]2)[C@:66]3([CH2:48]O3)[C@:54]4([H])[C@@:75]5([H])O[C:169](=O)[C:137](=[CH2:122])[C@:49]5([H])[C@@H:76](O[C:167](=O)[C@@:54]6([CH3:17])[CH2:53]O6)[CH2:36][C:140]7=[CH2:120]', '50 56 H 17.72 -8.69 H 18.38 -11.39 H 19.26 -11.36 H 16.90 -12.10 C:14 18.82 -7.46 C:13 21.40 -14.11 C:8004 24.95 -13.51 O 7.39 -10.56 O 18.82 -15.96 O 12.61 -11.59 O 22.16 -13.82 O 11.45 -7.98 C:3404 7.19 -15.61 C:3304 7.52 -6.56 C:3403 6.22 -14.60 C:3405 8.56 -15.28 C:3303 8.92 -6.36 C:3305 7.00 -7.85 C:3402 6.61 -13.25 C:3406 8.95 -13.92 C:3302 9.78 -7.46 C:3306 7.87 -8.97 C:8003 23.28 -11.26 C:15 15.33 -12.48 C:9 20.20 -9.63 C:2 16.24 -8.79 N 9.73 -11.23 O 24.67 -11.10 O 14.24 -11.62 O 13.70 -9.31 O 21.89 -11.42 O 17.66 -13.65 C:10 18.82 -8.97 C:11 20.02 -13.65 C:3004 8.37 -11.57 C:12 18.82 -14.50 C:3001 12.61 -10.18 C:8001 22.72 -12.54 C:3401 7.98 -12.91 C:3301 9.26 -8.77 C:3002 11.45 -9.39 C:8 20.53 -11.09 C:3 15.05 -9.70 C:3003 10.12 -9.88 C:1 17.50 -9.63 C:8002 24.11 -12.38 C:6 18.09 -12.24 C:7 19.58 -12.24 C:5 17.16 -11.09 C:4 15.54 -11.09 45 1 -2 47 2 -1 48 3 -2 49 4 -2 5 33 2 6 34 2 7 46 1 8 35 2 9 36 2 10 37 2 11 38 2 41 12 -1 13 15 2 13 16 1 14 17 2 14 18 1 15 19 1 16 20 2 17 21 1 18 22 2 19 39 2 20 39 1 21 40 2 22 40 1 23 28 1 46 23 -2 24 29 1 50 24 -1 25 33 1 25 42 1 26 43 1 26 45 1 27 35 1 44 27 -1 46 28 -1 50 29 -2 30 37 1 43 30 -1 31 38 1 42 31 -2 32 36 1 32 47 1 33 45 1 34 36 1 34 48 1 35 39 1 37 41 1 38 46 1 40 44 1 41 44 1 42 48 1 43 50 1 45 49 1 47 48 1 47 49 1 49 50 1', '50 56 H 17.72 -8.69 H 18.38 -11.39 H 19.26 -11.36 H 16.90 -12.10 C 18.82 -7.46 C 21.40 -14.11 C 24.95 -13.51 O 7.39 -10.56 O 18.82 -15.96 O 12.61 -11.59 O 22.16 -13.82 O 11.45 -7.98 C 7.19 -15.61 C 7.52 -6.56 C 6.22 -14.60 C 8.56 -15.28 C 8.92 -6.36 C 7.00 -7.85 C 6.61 -13.25 C 8.95 -13.92 C 9.78 -7.46 C 7.87 -8.97 C 23.28 -11.26 C 15.33 -12.48 C 20.20 -9.63 C 16.24 -8.79 N 9.73 -11.23 O 24.67 -11.10 O 14.24 -11.62 O 13.70 -9.31 O 21.89 -11.42 O 17.66 -13.65 C 18.82 -8.97 C 20.02 -13.65 C 8.37 -11.57 C 18.82 -14.50 C 12.61 -10.18 C 22.72 -12.54 C 7.98 -12.91 C 9.26 -8.77 C 11.45 -9.39 C 20.53 -11.09 C 15.05 -9.70 C 10.12 -9.88 C 17.50 -9.63 C 24.11 -12.38 C 18.09 -12.24 C 19.58 -12.24 C 17.16 -11.09 C 15.54 -11.09 45 1 -2 47 2 -1 48 3 -2 49 4 -2 5 33 2 6 34 2 7 46 1 8 35 2 9 36 2 10 37 2 11 38 2 41 12 -1 13 15 2 13 16 1 14 17 2 14 18 1 15 19 1 16 20 2 17 21 1 18 22 2 19 39 2 20 39 1 21 40 2 22 40 1 23 28 1 46 23 -2 24 29 1 50 24 -1 25 33 1 25 42 1 26 43 1 26 45 1 27 35 1 44 27 -1 46 28 -1 50 29 -2 30 37 1 43 30 -1 31 38 1 42 31 -2 32 36 1 32 47 1 33 45 1 34 36 1 34 48 1 35 39 1 37 41 1 38 46 1 40 44 1 41 44 1 42 48 1 43 50 1 45 49 1 47 48 1 47 49 1 49 50 1', '50 56 H 17.72 -8.69 H 18.38 -11.39 H 19.26 -11.36 H 16.90 -12.10 C:120 18.82 -7.46 C:122 21.40 -14.11 C:17 24.95 -13.51 O 7.39 -10.56 O 18.82 -15.96 O 12.61 -11.59 O 22.16 -13.82 O 11.45 -7.98 C:128 7.19 -15.61 C:132 7.52 -6.56 C:127 6.22 -14.60 C:127 8.56 -15.28 C:129 8.92 -6.36 C:129 7.00 -7.85 C:127 6.61 -13.25 C:127 8.95 -13.92 C:129 9.78 -7.46 C:129 7.87 -8.97 C:53 23.28 -11.26 C:48 15.33 -12.48 C:36 20.20 -9.63 C:35 16.24 -8.79 N 9.73 -11.23 O 24.67 -11.10 O 14.24 -11.62 O 13.70 -9.31 O 21.89 -11.42 O 17.66 -13.65 C:140 18.82 -8.97 C:137 20.02 -13.65 C:172 8.37 -11.57 C:169 18.82 -14.50 C:169 12.61 -10.18 C:167 22.72 -12.54 C:133 7.98 -12.91 C:138 9.26 -8.77 C:73 11.45 -9.39 C:76 20.53 -11.09 C:82 15.05 -9.70 C:55 10.12 -9.88 C:47 17.50 -9.63 C:54 24.11 -12.38 C:75 18.09 -12.24 C:49 19.58 -12.24 C:54 17.16 -11.09 C:66 15.54 -11.09 45 1 -2 47 2 -1 48 3 -2 49 4 -2 5 33 2 6 34 2 7 46 1 8 35 2 9 36 2 10 37 2 11 38 2 41 12 -1 13 15 2 13 16 1 14 17 2 14 18 1 15 19 1 16 20 2 17 21 1 18 22 2 19 39 2 20 39 1 21 40 2 22 40 1 23 28 1 46 23 -2 24 29 1 50 24 -1 25 33 1 25 42 1 26 43 1 26 45 1 27 35 1 44 27 -1 46 28 -1 50 29 -2 30 37 1 43 30 -1 31 38 1 42 31 -2 32 36 1 32 47 1 33 45 1 34 36 1 34 48 1 35 39 1 37 41 1 38 46 1 40 44 1 41 44 1 42 48 1 43 50 1 45 49 1 47 48 1 47 49 1 49 50 1', 'C35H35NO10', 629.407, 'C', 'np05_1042_17', 255, '', '', '1', 35, NULL, NULL),
(7668, 'Basiliolide B', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@@:5]24[CH2:6][CH2:7][C@:8]([CH3:13])([CH:11]=[CH2:12])[C@:9]3([H])[C:19](=O)O[C:18](O[CH3:18001])=[CH:17][C:1]1=[CH:2][C@H:3]([C:16](=O)O[C@:10]123)[C@@:4]4([CH3:14])[C:15](=O)O[CH3:15001]', '[H][C@@]24CC[C@](C)(C=C)[C@]3([H])C(=O)OC(OC)=CC1=C[C@H](C(=O)O[C@]123)[C@@]4(C)C(=O)OC', '[H][C@@:45]24[CH2:21][CH2:40][C@:39]([CH3:29])([CH:143]=[CH2:112])[C@:53]3([H])[C:162](=O)O[C:157](O[CH3:53])=[CH:79][C:139]1=[CH:124][C@H:50]([C:170](=O)O[C@:87]123)[C@@:45]4([CH3:21])[C:175](=O)O[CH3:56]', '30 33 H 15.65 -13.18 H 16.79 -11.47 C:12 19.87 -12.07 C:18001 15.63 -5.75 C:15001 15.32 -16.50 C:13 18.56 -9.83 C:14 13.88 -14.09 O 11.23 -13.63 O 16.67 -14.05 O 18.45 -8.88 C:11 19.22 -10.95 C:17 14.36 -9.01 C:2 13.42 -10.95 C:7 17.93 -12.23 C:6 16.79 -12.88 O 14.77 -6.85 O 14.60 -15.30 O 16.54 -8.09 O 15.69 -9.64 C:16 12.25 -12.80 C:18 15.26 -8.06 C:15 15.28 -14.07 C:19 17.07 -9.12 C:1 14.56 -10.29 C:3 13.42 -12.23 C:8 17.93 -10.95 C:5 15.67 -12.23 C:9 16.79 -10.29 C:4 14.56 -12.88 C:10 15.67 -10.95 27 1 -2 28 2 -2 3 11 2 4 16 1 5 17 1 26 6 -2 29 7 -1 8 20 2 9 22 2 10 23 2 26 11 -1 12 21 2 12 24 1 13 24 2 13 25 1 14 15 1 14 26 1 15 27 1 16 21 1 17 22 1 18 21 1 18 23 1 19 20 1 30 19 -1 25 20 -1 29 22 -2 23 28 1 24 30 1 25 29 1 26 28 1 27 29 1 27 30 1 28 30 1', '30 33 H 15.65 -13.18 H 16.79 -11.47 C 19.87 -12.07 C 15.63 -5.75 C 15.32 -16.50 C 18.56 -9.83 C 13.88 -14.09 O 11.23 -13.63 O 16.67 -14.05 O 18.45 -8.88 C 19.22 -10.95 C 14.36 -9.01 C 13.42 -10.95 C 17.93 -12.23 C 16.79 -12.88 O 14.77 -6.85 O 14.60 -15.30 O 16.54 -8.09 O 15.69 -9.64 C 12.25 -12.80 C 15.26 -8.06 C 15.28 -14.07 C 17.07 -9.12 C 14.56 -10.29 C 13.42 -12.23 C 17.93 -10.95 C 15.67 -12.23 C 16.79 -10.29 C 14.56 -12.88 C 15.67 -10.95 27 1 -2 28 2 -2 3 11 2 4 16 1 5 17 1 26 6 -2 29 7 -1 8 20 2 9 22 2 10 23 2 26 11 -1 12 21 2 12 24 1 13 24 2 13 25 1 14 15 1 14 26 1 15 27 1 16 21 1 17 22 1 18 21 1 18 23 1 19 20 1 30 19 -1 25 20 -1 29 22 -2 23 28 1 24 30 1 25 29 1 26 28 1 27 29 1 27 30 1 28 30 1', '30 33 H 15.65 -13.18 H 16.79 -11.47 C:112 19.87 -12.07 C:53 15.63 -5.75 C:56 15.32 -16.50 C:29 18.56 -9.83 C:21 13.88 -14.09 O 11.23 -13.63 O 16.67 -14.05 O 18.45 -8.88 C:143 19.22 -10.95 C:79 14.36 -9.01 C:124 13.42 -10.95 C:40 17.93 -12.23 C:21 16.79 -12.88 O 14.77 -6.85 O 14.60 -15.30 O 16.54 -8.09 O 15.69 -9.64 C:170 12.25 -12.80 C:157 15.26 -8.06 C:175 15.28 -14.07 C:162 17.07 -9.12 C:139 14.56 -10.29 C:50 13.42 -12.23 C:39 17.93 -10.95 C:45 15.67 -12.23 C:53 16.79 -10.29 C:45 14.56 -12.88 C:87 15.67 -10.95 27 1 -2 28 2 -2 3 11 2 4 16 1 5 17 1 26 6 -2 29 7 -1 8 20 2 9 22 2 10 23 2 26 11 -1 12 21 2 12 24 1 13 24 2 13 25 1 14 15 1 14 26 1 15 27 1 16 21 1 17 22 1 18 21 1 18 23 1 19 20 1 30 19 -1 25 20 -1 29 22 -2 23 28 1 24 30 1 25 29 1 26 28 1 27 29 1 27 30 1 28 30 1', 'C21H24O7', 388.236, 'C', 'np05_1213_2c', 125, '', '', '1', 35, NULL, NULL),
(7669, 'Basiliolide C', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@@:5]24[CH2:6][CH2:7][C@:8]([CH3:13])([CH:11]=[CH2:12])[C@:9]3([H])[C:19](=O)O[C:18](O[CH3:18001])=[CH:17][C:1]1=[CH:2][C@H:3]([C:16](=O)O[C@:10]123)[C@@:4]4([CH3:14])[CH2:15]O[C:15001]([CH3:15002])=O', '[H][C@@]24CC[C@](C)(C=C)[C@]3([H])C(=O)OC(OC)=CC1=C[C@H](C(=O)O[C@]123)[C@@]4(C)COC(C)=O', '[H][C@@:45]24[CH2:21][CH2:40][C@:38]([CH3:29])([CH:143]=[CH2:112])[C@:53]3([H])[C:162](=O)O[C:157](O[CH3:56])=[CH:79][C:139]1=[CH:123][C@H:50]([C:171](=O)O[C@:87]123)[C@@:37]4([CH3:20])[CH2:70]O[C:171]([CH3:21])=O', '31 34 H 15.66 -12.56 H 16.81 -10.87 C:12 19.89 -11.46 C:18001 15.64 -5.14 C:15002 14.66 -17.11 C:13 18.58 -9.22 C:14 13.89 -13.47 O 16.74 -15.85 O 11.24 -13.01 O 18.47 -8.27 C:11 19.24 -10.35 C:17 14.37 -8.40 C:2 13.43 -10.35 C:7 17.95 -11.62 C:6 16.81 -12.26 C:15 15.29 -13.45 O 14.78 -6.24 O 14.61 -14.68 O 16.55 -7.48 O 15.70 -9.03 C:15001 15.34 -15.88 C:16 12.26 -12.18 C:18 15.27 -7.45 C:19 17.09 -8.51 C:1 14.57 -9.69 C:3 13.43 -11.62 C:8 17.95 -10.35 C:5 15.68 -11.62 C:9 16.81 -9.69 C:4 14.57 -12.26 C:10 15.68 -10.35 28 1 -2 29 2 -2 3 11 2 4 17 1 5 21 1 27 6 -2 30 7 -1 8 21 2 9 22 2 10 24 2 27 11 -1 12 23 2 12 25 1 13 25 2 13 26 1 14 15 1 14 27 1 15 28 1 16 18 1 30 16 -2 17 23 1 18 21 1 19 23 1 19 24 1 20 22 1 31 20 -1 26 22 -1 24 29 1 25 31 1 26 30 1 27 29 1 28 30 1 28 31 1 29 31 1', '31 34 H 15.66 -12.56 H 16.81 -10.87 C 19.89 -11.46 C 15.64 -5.14 C 14.66 -17.11 C 18.58 -9.22 C 13.89 -13.47 O 16.74 -15.85 O 11.24 -13.01 O 18.47 -8.27 C 19.24 -10.35 C 14.37 -8.40 C 13.43 -10.35 C 17.95 -11.62 C 16.81 -12.26 C 15.29 -13.45 O 14.78 -6.24 O 14.61 -14.68 O 16.55 -7.48 O 15.70 -9.03 C 15.34 -15.88 C 12.26 -12.18 C 15.27 -7.45 C 17.09 -8.51 C 14.57 -9.69 C 13.43 -11.62 C 17.95 -10.35 C 15.68 -11.62 C 16.81 -9.69 C 14.57 -12.26 C 15.68 -10.35 28 1 -2 29 2 -2 3 11 2 4 17 1 5 21 1 27 6 -2 30 7 -1 8 21 2 9 22 2 10 24 2 27 11 -1 12 23 2 12 25 1 13 25 2 13 26 1 14 15 1 14 27 1 15 28 1 16 18 1 30 16 -2 17 23 1 18 21 1 19 23 1 19 24 1 20 22 1 31 20 -1 26 22 -1 24 29 1 25 31 1 26 30 1 27 29 1 28 30 1 28 31 1 29 31 1', '31 34 H 15.66 -12.56 H 16.81 -10.87 C:112 19.89 -11.46 C:56 15.64 -5.14 C:21 14.66 -17.11 C:29 18.58 -9.22 C:20 13.89 -13.47 O 16.74 -15.85 O 11.24 -13.01 O 18.47 -8.27 C:143 19.24 -10.35 C:79 14.37 -8.40 C:123 13.43 -10.35 C:40 17.95 -11.62 C:21 16.81 -12.26 C:70 15.29 -13.45 O 14.78 -6.24 O 14.61 -14.68 O 16.55 -7.48 O 15.70 -9.03 C:171 15.34 -15.88 C:171 12.26 -12.18 C:157 15.27 -7.45 C:162 17.09 -8.51 C:139 14.57 -9.69 C:50 13.43 -11.62 C:38 17.95 -10.35 C:45 15.68 -11.62 C:53 16.81 -9.69 C:37 14.57 -12.26 C:87 15.68 -10.35 28 1 -2 29 2 -2 3 11 2 4 17 1 5 21 1 27 6 -2 30 7 -1 8 21 2 9 22 2 10 24 2 27 11 -1 12 23 2 12 25 1 13 25 2 13 26 1 14 15 1 14 27 1 15 28 1 16 18 1 30 16 -2 17 23 1 18 21 1 19 23 1 19 24 1 20 22 1 31 20 -1 26 22 -1 24 29 1 25 31 1 26 30 1 27 29 1 28 30 1 28 31 1 29 31 1', 'C22H26O7', 402.247, 'C', 'np05_1213_2d', 125, '56.4 ppm is not correct (duplicated)', '', '1', 35, NULL, NULL),
(7670, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1o2', 'O=c2ccc1ccccc1o2', 'O=[c:160]2[cH:116][cH:144][c:119]1[cH:128][cH:124][cH:132][cH:116][c:154]1o2', '11 12 O 18.61 -9.75 C:6 12.55 -11.85 C:7 12.55 -10.45 C:3 17.40 -11.85 C:5 13.77 -12.55 C:8 13.77 -9.75 C:4 16.19 -12.55 O 16.19 -9.75 C:2 17.40 -10.45 C:10 14.98 -11.85 C:9 14.98 -10.45 1 9 2 2 3 2 2 5 1 3 6 1 4 7 2 4 9 1 5 10 2 6 11 2 7 10 1 8 9 1 8 11 1 10 11 1', '11 12 O 18.61 -9.75 C 12.55 -11.85 C 12.55 -10.45 C 17.40 -11.85 C 13.77 -12.55 C 13.77 -9.75 C 16.19 -12.55 O 16.19 -9.75 C 17.40 -10.45 C 14.98 -11.85 C 14.98 -10.45 1 9 2 2 3 2 2 5 1 3 6 1 4 7 2 4 9 1 5 10 2 6 11 2 7 10 1 8 9 1 8 11 1 10 11 1', '11 12 O 18.61 -9.75 C:124 12.55 -11.85 C:132 12.55 -10.45 C:116 17.40 -11.85 C:128 13.77 -12.55 C:116 13.77 -9.75 C:144 16.19 -12.55 O 16.19 -9.75 C:160 17.40 -10.45 C:119 14.98 -11.85 C:154 14.98 -10.45 1 9 2 2 3 2 2 5 1 3 6 1 4 7 2 4 9 1 5 10 2 6 11 2 7 10 1 8 9 1 8 11 1 10 11 1', 'C9H6O2', 146.095, 'C', 'A-1', 1522, '', '', '2', 1, NULL, NULL),
(7671, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2o[c:9]1[cH:8][cH:7][cH:6][cH:5][c:10]1[cH:4][c:3]2[D]', 'O=c2oc1ccccc1cc2[D]', 'O=[c:159]2o[c:154]1[cH:116][cH:131][cH:124][cH:128][c:119]1[cH:142][c:9999]2[D]', '12 13 O 18.61 -9.75 D 18.61 -12.55 C:6 12.55 -11.85 C:7 12.55 -10.45 C:5 13.77 -12.55 C:8 13.77 -9.75 C:4 16.19 -12.55 O 16.19 -9.75 C:3 17.40 -11.85 C:2 17.40 -10.45 C:10 14.98 -11.85 C:9 14.98 -10.45 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', '12 13 O 18.61 -9.75 D 18.61 -12.55 C 12.55 -11.85 C 12.55 -10.45 C 13.77 -12.55 C 13.77 -9.75 C 16.19 -12.55 O 16.19 -9.75 C 17.40 -11.85 C 17.40 -10.45 C 14.98 -11.85 C 14.98 -10.45 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', '12 13 O 18.61 -9.75 D 18.61 -12.55 C:124 12.55 -11.85 C:131 12.55 -10.45 C:128 13.77 -12.55 C:116 13.77 -9.75 C:142 16.19 -12.55 O 16.19 -9.75 C 17.40 -11.85 C:159 17.40 -10.45 C:119 14.98 -11.85 C:154 14.98 -10.45 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', 'C10H8O2', 160.106, 'CCl', 'A-2', 1522, '', '', '2', 1, NULL, NULL),
(7672, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][c:4]([D])[c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1o2', 'O=c2cc([D])c1ccccc1o2', 'O=[c:159]2[cH:116][c:143]([D])[c:119]1[cH:128][cH:124][cH:131][cH:116][c:154]1o2', '12 13 O 18.61 -9.02 D 16.19 -13.22 C:7 12.55 -9.72 C:6 12.55 -11.12 C:8 13.77 -9.02 C:5 13.77 -11.82 C:3 17.40 -11.12 O 16.19 -9.02 C:4 16.19 -11.82 C:2 17.40 -9.72 C:9 14.98 -9.72 C:10 14.98 -11.12 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 10 1 8 10 1 8 11 1 9 12 1 11 12 1', '12 13 O 18.61 -9.02 D 16.19 -13.22 C 12.55 -9.72 C 12.55 -11.12 C 13.77 -9.02 C 13.77 -11.82 C 17.40 -11.12 O 16.19 -9.02 C 16.19 -11.82 C 17.40 -9.72 C 14.98 -9.72 C 14.98 -11.12 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 10 1 8 10 1 8 11 1 9 12 1 11 12 1', '12 13 O 18.61 -9.02 D 16.19 -13.22 C:131 12.55 -9.72 C:124 12.55 -11.12 C:116 13.77 -9.02 C:128 13.77 -11.82 C:116 17.40 -11.12 O 16.19 -9.02 C:143 16.19 -11.82 C:159 17.40 -9.72 C:154 14.98 -9.72 C:119 14.98 -11.12 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 10 1 8 10 1 8 11 1 9 12 1 11 12 1', 'C10H8O2', 160.106, 'CCl', 'A-3', 1522, '', '', '2', 1, NULL, NULL),
(7673, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1s2', 'O=c2ccc1ccccc1s2', 'O=[c:185]2[cH:126][cH:144][c:126]1[cH:130][cH:124][cH:132][cH:127][c:138]1s2', '11 12 O 18.61 -9.75 C:6 12.55 -11.85 C:7 12.55 -10.45 C:3 17.40 -11.85 C:5 13.77 -12.55 C:8 13.77 -9.75 C:4 16.19 -12.55 S 16.19 -9.75 C:2 17.40 -10.45 C:10 14.98 -11.85 C:9 14.98 -10.45 1 9 2 2 3 2 2 5 1 3 6 1 4 7 2 4 9 1 5 10 2 6 11 2 7 10 1 8 9 1 8 11 1 10 11 1', '11 12 O 18.61 -9.75 C 12.55 -11.85 C 12.55 -10.45 C 17.40 -11.85 C 13.77 -12.55 C 13.77 -9.75 C 16.19 -12.55 S 16.19 -9.75 C 17.40 -10.45 C 14.98 -11.85 C 14.98 -10.45 1 9 2 2 3 2 2 5 1 3 6 1 4 7 2 4 9 1 5 10 2 6 11 2 7 10 1 8 9 1 8 11 1 10 11 1', '11 12 O 18.61 -9.75 C:124 12.55 -11.85 C:132 12.55 -10.45 C:126 17.40 -11.85 C:130 13.77 -12.55 C:127 13.77 -9.75 C:144 16.19 -12.55 S 16.19 -9.75 C:185 17.40 -10.45 C:126 14.98 -11.85 C:138 14.98 -10.45 1 9 2 2 3 2 2 5 1 3 6 1 4 7 2 4 9 1 5 10 2 6 11 2 7 10 1 8 9 1 8 11 1 10 11 1', 'C9H6OS', 162.162, 'C', 'A-4', 1522, '', '', '2', 1, NULL, NULL),
(7674, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'S=[c:2]2[cH:3][cH:4][c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1o2', 'S=c2ccc1ccccc1o2', 'S=[c:198]2[cH:130][cH:135][c:121]1[cH:128][cH:126][cH:132][cH:117][c:157]1o2', '11 12 S 18.61 -9.75 C:6 12.55 -11.85 C:7 12.55 -10.45 C:3 17.40 -11.85 C:5 13.77 -12.55 C:8 13.77 -9.75 C:4 16.19 -12.55 O 16.19 -9.75 C:2 17.40 -10.45 C:10 14.98 -11.85 C:9 14.98 -10.45 1 9 2 2 3 2 2 5 1 3 6 1 4 7 2 4 9 1 5 10 2 6 11 2 7 10 1 8 9 1 8 11 1 10 11 1', '11 12 S 18.61 -9.75 C 12.55 -11.85 C 12.55 -10.45 C 17.40 -11.85 C 13.77 -12.55 C 13.77 -9.75 C 16.19 -12.55 O 16.19 -9.75 C 17.40 -10.45 C 14.98 -11.85 C 14.98 -10.45 1 9 2 2 3 2 2 5 1 3 6 1 4 7 2 4 9 1 5 10 2 6 11 2 7 10 1 8 9 1 8 11 1 10 11 1', '11 12 S 18.61 -9.75 C:126 12.55 -11.85 C:132 12.55 -10.45 C:130 17.40 -11.85 C:128 13.77 -12.55 C:117 13.77 -9.75 C:135 16.19 -12.55 O 16.19 -9.75 C:198 17.40 -10.45 C:121 14.98 -11.85 C:157 14.98 -10.45 1 9 2 2 3 2 2 5 1 3 6 1 4 7 2 4 9 1 5 10 2 6 11 2 7 10 1 8 9 1 8 11 1 10 11 1', 'C9H6OS', 162.162, 'C', 'A-5', 1522, '', '', '2', 1, NULL, NULL),
(7675, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'S=[c:2]2[cH:3][cH:4][c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1s2', 'S=c2ccc1ccccc1s2', 'S=[c:209]2[cH:136][cH:131][c:128]1[cH:130][cH:123][cH:134][cH:128][c:140]1s2', '11 12 S 18.61 -9.75 C:6 12.55 -11.85 C:7 12.55 -10.45 C:3 17.40 -11.85 C:5 13.77 -12.55 C:8 13.77 -9.75 C:4 16.19 -12.55 S 16.19 -9.75 C:2 17.40 -10.45 C:10 14.98 -11.85 C:9 14.98 -10.45 1 9 2 2 3 2 2 5 1 3 6 1 4 7 2 4 9 1 5 10 2 6 11 2 7 10 1 8 9 1 8 11 1 10 11 1', '11 12 S 18.61 -9.75 C 12.55 -11.85 C 12.55 -10.45 C 17.40 -11.85 C 13.77 -12.55 C 13.77 -9.75 C 16.19 -12.55 S 16.19 -9.75 C 17.40 -10.45 C 14.98 -11.85 C 14.98 -10.45 1 9 2 2 3 2 2 5 1 3 6 1 4 7 2 4 9 1 5 10 2 6 11 2 7 10 1 8 9 1 8 11 1 10 11 1', '11 12 S 18.61 -9.75 C:123 12.55 -11.85 C:134 12.55 -10.45 C:136 17.40 -11.85 C:130 13.77 -12.55 C:128 13.77 -9.75 C:131 16.19 -12.55 S 16.19 -9.75 C:209 17.40 -10.45 C:128 14.98 -11.85 C:140 14.98 -10.45 1 9 2 2 3 2 2 5 1 3 6 1 4 7 2 4 9 1 5 10 2 6 11 2 7 10 1 8 9 1 8 11 1 10 11 1', 'C9H6S2', 178.228, 'C', 'A-6', 1522, '', '', '2', 1, NULL, NULL),
(7678, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][c:4](O)[c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1o2', 'O=c2cc(O)c1ccccc1o2', 'O=[c:163]2[cH:91][c:166](O)[c:116]1[cH:123][cH:124][cH:132][cH:116][c:154]1o2', '12 13 O 18.61 -9.02 O 16.19 -13.22 C:7 12.55 -9.72 C:6 12.55 -11.12 C:8 13.77 -9.02 C:5 13.77 -11.82 C:3 17.40 -11.12 O 16.19 -9.02 C:4 16.19 -11.82 C:2 17.40 -9.72 C:9 14.98 -9.72 C:10 14.98 -11.12 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 10 1 8 10 1 8 11 1 9 12 1 11 12 1', '12 13 O 18.61 -9.02 O 16.19 -13.22 C 12.55 -9.72 C 12.55 -11.12 C 13.77 -9.02 C 13.77 -11.82 C 17.40 -11.12 O 16.19 -9.02 C 16.19 -11.82 C 17.40 -9.72 C 14.98 -9.72 C 14.98 -11.12 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 10 1 8 10 1 8 11 1 9 12 1 11 12 1', '12 13 O 18.61 -9.02 O 16.19 -13.22 C:132 12.55 -9.72 C:124 12.55 -11.12 C:116 13.77 -9.02 C:123 13.77 -11.82 C:91 17.40 -11.12 O 16.19 -9.02 C:166 16.19 -11.82 C:163 17.40 -9.72 C:154 14.98 -9.72 C:116 14.98 -11.12 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 10 1 8 10 1 8 11 1 9 12 1 11 12 1', 'C9H6O3', 162.094, 'C', 'B4-1', 1522, '', 'B4-1', '1', 1, NULL, NULL),
(7679, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][c:6](Cl)[cH:7][cH:8][c:9]1o2', 'O=c2ccc1cc(Cl)ccc1o2', 'O=[c:160]2[cH:118][cH:142][c:120]1[cH:127][c:129](Cl)[cH:131][cH:118][c:152]1o2', '12 13 O 19.23 -9.75 Cl 11.96 -12.55 C:7 13.17 -10.45 C:3 18.02 -11.85 C:8 14.39 -9.75 C:4 16.81 -12.55 C:5 14.39 -12.55 O 16.81 -9.75 C:6 13.17 -11.85 C:2 18.02 -10.45 C:10 15.60 -11.85 C:9 15.60 -10.45 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', '12 13 O 19.23 -9.75 Cl 11.96 -12.55 C 13.17 -10.45 C 18.02 -11.85 C 14.39 -9.75 C 16.81 -12.55 C 14.39 -12.55 O 16.81 -9.75 C 13.17 -11.85 C 18.02 -10.45 C 15.60 -11.85 C 15.60 -10.45 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', '12 13 O 19.23 -9.75 Cl 11.96 -12.55 C:131 13.17 -10.45 C:118 18.02 -11.85 C:118 14.39 -9.75 C:142 16.81 -12.55 C:127 14.39 -12.55 O 16.81 -9.75 C:129 13.17 -11.85 C:160 18.02 -10.45 C:120 15.60 -11.85 C:152 15.60 -10.45 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', 'C9H5ClO2', 180.548, 'C', 'B6-2', 1522, '', 'B6-2', '1', 1, NULL, NULL),
(7680, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][cH:6][c:7](O)[cH:8][c:9]1o2', 'O=c2ccc1ccc(O)cc1o2', 'O=[c:161]2[cH:112][cH:144][c:112]1[cH:130][cH:113][c:162](O)[cH:103][c:156]1o2', '12 13 O 19.18 -9.75 O 11.90 -9.76 C:6 13.12 -11.85 C:3 17.97 -11.85 C:5 14.34 -12.55 C:4 16.76 -12.55 C:8 14.34 -9.75 O 16.76 -9.75 C:7 13.12 -10.45 C:2 17.97 -10.45 C:10 15.55 -11.85 C:9 15.55 -10.45 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', '12 13 O 19.18 -9.75 O 11.90 -9.76 C 13.12 -11.85 C 17.97 -11.85 C 14.34 -12.55 C 16.76 -12.55 C 14.34 -9.75 O 16.76 -9.75 C 13.12 -10.45 C 17.97 -10.45 C 15.55 -11.85 C 15.55 -10.45 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', '12 13 O 19.18 -9.75 O 11.90 -9.76 C:113 13.12 -11.85 C:112 17.97 -11.85 C:130 14.34 -12.55 C:144 16.76 -12.55 C:103 14.34 -9.75 O 16.76 -9.75 C:162 13.12 -10.45 C:161 17.97 -10.45 C:112 15.55 -11.85 C:156 15.55 -10.45 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', 'C9H6O3', 162.094, 'D', 'B7-3', 1522, '', 'B7-3', '1', 1, NULL, NULL),
(7681, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2o[c:9]1[cH:8][cH:7][cH:6][cH:5][c:10]1[cH:4][c:3]2Br', 'O=c2oc1ccccc1cc2Br', 'O=[c:156]2o[c:153]1[cH:116][cH:132][cH:125][cH:127][c:119]1[cH:144][c:111]2Br', '12 13 O 18.61 -9.75 Br 18.61 -12.55 C:6 12.55 -11.85 C:7 12.55 -10.45 C:5 13.77 -12.55 C:8 13.77 -9.75 C:4 16.19 -12.55 O 16.19 -9.75 C:3 17.40 -11.85 C:2 17.40 -10.45 C:10 14.98 -11.85 C:9 14.98 -10.45 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', '12 13 O 18.61 -9.75 Br 18.61 -12.55 C 12.55 -11.85 C 12.55 -10.45 C 13.77 -12.55 C 13.77 -9.75 C 16.19 -12.55 O 16.19 -9.75 C 17.40 -11.85 C 17.40 -10.45 C 14.98 -11.85 C 14.98 -10.45 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', '12 13 O 18.61 -9.75 Br 18.61 -12.55 C:125 12.55 -11.85 C:132 12.55 -10.45 C:127 13.77 -12.55 C:116 13.77 -9.75 C:144 16.19 -12.55 O 16.19 -9.75 C:111 17.40 -11.85 C:156 17.40 -10.45 C:119 14.98 -11.85 C:153 14.98 -10.45 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', 'C9H5BrO2', 224.999, 'C', 'B3-1', 1522, '', 'B3-1', '1', 1, NULL, NULL),
(7682, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][c:6](Br)[cH:7][cH:8][c:9]1o2', 'O=c2ccc1cc(Br)ccc1o2', 'O=[c:159]2[cH:118][cH:142][c:120]1[cH:130][c:117](Br)[cH:134][cH:118][c:153]1o2', '12 13 O 19.18 -9.75 Br 11.91 -12.55 C:7 13.12 -10.45 C:3 17.97 -11.85 C:8 14.34 -9.75 C:4 16.76 -12.55 C:5 14.34 -12.55 O 16.76 -9.75 C:6 13.12 -11.85 C:2 17.97 -10.45 C:10 15.55 -11.85 C:9 15.55 -10.45 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', '12 13 O 19.18 -9.75 Br 11.91 -12.55 C 13.12 -10.45 C 17.97 -11.85 C 14.34 -9.75 C 16.76 -12.55 C 14.34 -12.55 O 16.76 -9.75 C 13.12 -11.85 C 17.97 -10.45 C 15.55 -11.85 C 15.55 -10.45 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', '12 13 O 19.18 -9.75 Br 11.91 -12.55 C:134 13.12 -10.45 C:118 17.97 -11.85 C:118 14.34 -9.75 C:142 16.76 -12.55 C:130 14.34 -12.55 O 16.76 -9.75 C:117 13.12 -11.85 C:159 17.97 -10.45 C:120 15.55 -11.85 C:153 15.55 -10.45 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', 'C9H5BrO2', 224.999, 'C', 'B6-1', 1522, '', 'B6-1', '1', 1, NULL, NULL),
(7683, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][cH:6][c:7](Br)[cH:8][c:9]1o2', 'O=c2ccc1ccc(Br)cc1o2', 'O=[c:159]2[cH:117][cH:142][c:118]1[cH:129][cH:128][c:126](Br)[cH:120][c:154]1o2', '12 13 O 19.19 -9.75 Br 11.92 -9.76 C:6 13.13 -11.86 C:3 17.98 -11.86 C:5 14.35 -12.56 C:4 16.77 -12.56 C:8 14.35 -9.75 O 16.77 -9.75 C:7 13.13 -10.46 C:2 17.98 -10.46 C:10 15.56 -11.86 C:9 15.56 -10.46 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', '12 13 O 19.19 -9.75 Br 11.92 -9.76 C 13.13 -11.86 C 17.98 -11.86 C 14.35 -12.56 C 16.77 -12.56 C 14.35 -9.75 O 16.77 -9.75 C 13.13 -10.46 C 17.98 -10.46 C 15.56 -11.86 C 15.56 -10.46 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', '12 13 O 19.19 -9.75 Br 11.92 -9.76 C:128 13.13 -11.86 C:117 17.98 -11.86 C:129 14.35 -12.56 C:142 16.77 -12.56 C:120 14.35 -9.75 O 16.77 -9.75 C:126 13.13 -10.46 C:159 17.98 -10.46 C:118 15.56 -11.86 C:154 15.56 -10.46 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', 'C9H5BrO2', 224.999, 'C', 'B7-1', 1522, '', 'B7-1', '1', 1, NULL, NULL),
(7684, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7004][C:7003]([CH3:7005])=[CH:7002][CH2:7001]O[c:7]2[cH:6][cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8]2', 'CC(C)=CCOc2ccc1ccc(=O)oc1c2', '[CH3:25][C:138]([CH3:18])=[CH:118][CH2:65]O[c:161]2[cH:112][cH:128][c:112]1[cH:143][cH:112][c:160](=O)o[c:155]1[cH:101]2', '17 18 C:7004 9.51 -9.73 C:7005 10.70 -11.83 O 21.61 -9.72 C:7002 11.93 -9.73 C:6 15.55 -11.83 C:3 20.40 -11.83 C:5 16.77 -12.53 C:4 19.19 -12.53 C:8 16.77 -9.72 C:7001 13.13 -10.43 O 14.35 -9.73 O 19.19 -9.72 C:7003 10.70 -10.43 C:7 15.55 -10.43 C:2 20.40 -10.43 C:10 17.98 -11.83 C:9 17.98 -10.43 1 13 1 2 13 1 3 15 2 4 10 1 4 13 2 5 7 1 5 14 2 6 8 2 6 15 1 7 16 2 8 16 1 9 14 1 9 17 2 10 11 1 11 14 1 12 15 1 12 17 1 16 17 1', '17 18 C 9.51 -9.73 C 10.70 -11.83 O 21.61 -9.72 C 11.93 -9.73 C 15.55 -11.83 C 20.40 -11.83 C 16.77 -12.53 C 19.19 -12.53 C 16.77 -9.72 C 13.13 -10.43 O 14.35 -9.73 O 19.19 -9.72 C 10.70 -10.43 C 15.55 -10.43 C 20.40 -10.43 C 17.98 -11.83 C 17.98 -10.43 1 13 1 2 13 1 3 15 2 4 10 1 4 13 2 5 7 1 5 14 2 6 8 2 6 15 1 7 16 2 8 16 1 9 14 1 9 17 2 10 11 1 11 14 1 12 15 1 12 17 1 16 17 1', '17 18 C:25 9.51 -9.73 C:18 10.70 -11.83 O 21.61 -9.72 C:118 11.93 -9.73 C:112 15.55 -11.83 C:112 20.40 -11.83 C:128 16.77 -12.53 C:143 19.19 -12.53 C:101 16.77 -9.72 C:65 13.13 -10.43 O 14.35 -9.73 O 19.19 -9.72 C:138 10.70 -10.43 C:161 15.55 -10.43 C:160 20.40 -10.43 C:112 17.98 -11.83 C:155 17.98 -10.43 1 13 1 2 13 1 3 15 2 4 10 1 4 13 2 5 7 1 5 14 2 6 8 2 6 15 1 7 16 2 8 16 1 9 14 1 9 17 2 10 11 1 11 14 1 12 15 1 12 17 1 16 17 1', 'C14H14O3', 230.148, 'C', 'joc77_1337_9', 333, '', 'B7-9', '1', 1, NULL, NULL),
(7685, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:4001]O[c:4]1[cH:3][c:2](=O)o[c:9]2[cH:8][cH:7][cH:6][cH:5][c:10]12', 'COc1cc(=O)oc2ccccc12', '[CH3:57]O[c:166]1[cH:90][c:163](=O)o[c:153]2[cH:117][cH:132][cH:124][cH:123][c:116]12', '13 14 C:4001 17.41 -13.61 O 18.62 -8.70 C:7 12.57 -9.41 C:6 12.57 -10.81 C:8 13.78 -8.70 C:5 13.78 -11.51 C:3 17.41 -10.81 O 16.20 -12.91 O 16.20 -8.70 C:4 16.20 -11.51 C:2 17.41 -9.41 C:9 14.99 -9.41 C:10 14.99 -10.81 1 8 1 2 11 2 3 4 2 3 5 1 4 6 1 5 12 2 6 13 2 7 10 2 7 11 1 8 10 1 9 11 1 9 12 1 10 13 1 12 13 1', '13 14 C 17.41 -13.61 O 18.62 -8.70 C 12.57 -9.41 C 12.57 -10.81 C 13.78 -8.70 C 13.78 -11.51 C 17.41 -10.81 O 16.20 -12.91 O 16.20 -8.70 C 16.20 -11.51 C 17.41 -9.41 C 14.99 -9.41 C 14.99 -10.81 1 8 1 2 11 2 3 4 2 3 5 1 4 6 1 5 12 2 6 13 2 7 10 2 7 11 1 8 10 1 9 11 1 9 12 1 10 13 1 12 13 1', '13 14 C:57 17.41 -13.61 O 18.62 -8.70 C:132 12.57 -9.41 C:124 12.57 -10.81 C:117 13.78 -8.70 C:123 13.78 -11.51 C:90 17.41 -10.81 O 16.20 -12.91 O 16.20 -8.70 C:166 16.20 -11.51 C:163 17.41 -9.41 C:153 14.99 -9.41 C:116 14.99 -10.81 1 8 1 2 11 2 3 4 2 3 5 1 4 6 1 5 12 2 6 13 2 7 10 2 7 11 1 8 10 1 9 11 1 9 12 1 10 13 1 12 13 1', 'C10H8O3', 176.105, 'C', 'th77_899_4', 327, '', 'B4-3', '1', 1, NULL, NULL),
(7686, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:6][cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8]2', 'COc2ccc1ccc(=O)oc1c2', '[CH3:56]O[c:163]2[cH:112][cH:129][c:112]1[cH:143][cH:113][c:161](=O)o[c:156]1[cH:101]2', '13 14 C:7001 11.31 -10.48 O 19.78 -9.76 C:6 13.74 -11.87 C:3 18.57 -11.87 C:5 14.95 -12.57 C:4 17.36 -12.57 C:8 14.95 -9.76 O 12.52 -9.78 O 17.36 -9.76 C:7 13.74 -10.47 C:2 18.57 -10.47 C:10 16.16 -11.87 C:9 16.16 -10.47 1 8 1 2 11 2 3 5 1 3 10 2 4 6 2 4 11 1 5 12 2 6 12 1 7 10 1 7 13 2 8 10 1 9 11 1 9 13 1 12 13 1', '13 14 C 11.31 -10.48 O 19.78 -9.76 C 13.74 -11.87 C 18.57 -11.87 C 14.95 -12.57 C 17.36 -12.57 C 14.95 -9.76 O 12.52 -9.78 O 17.36 -9.76 C 13.74 -10.47 C 18.57 -10.47 C 16.16 -11.87 C 16.16 -10.47 1 8 1 2 11 2 3 5 1 3 10 2 4 6 2 4 11 1 5 12 2 6 12 1 7 10 1 7 13 2 8 10 1 9 11 1 9 13 1 12 13 1', '13 14 C:56 11.31 -10.48 O 19.78 -9.76 C:112 13.74 -11.87 C:113 18.57 -11.87 C:129 14.95 -12.57 C:143 17.36 -12.57 C:101 14.95 -9.76 O 12.52 -9.78 O 17.36 -9.76 C:163 13.74 -10.47 C:161 18.57 -10.47 C:112 16.16 -11.87 C:156 16.16 -10.47 1 8 1 2 11 2 3 5 1 3 10 2 4 6 2 4 11 1 5 12 2 6 12 1 7 10 1 7 13 2 8 10 1 9 11 1 9 13 1 12 13 1', 'C10H8O3', 176.105, 'C+Cl', 'ph18_139_2', 584, '', 'B7-4', '1', 1, NULL, NULL),
(7687, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:6001][c:6]2[cH:7][cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5]2', 'Cc2ccc1oc(=O)ccc1c2', '[CH3:21][c:134]2[cH:132][cH:116][c:152]1o[c:160](=O)[cH:116][cH:143][c:118]1[cH:127]2', '12 13 C:6001 11.93 -12.53 O 19.19 -9.72 C:7 13.14 -10.43 C:3 17.98 -11.83 C:8 14.35 -9.72 C:4 16.77 -12.53 C:5 14.35 -12.53 O 16.77 -9.72 C:6 13.14 -11.83 C:2 17.98 -10.43 C:10 15.57 -11.83 C:9 15.57 -10.43 1 9 1 2 10 2 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', '12 13 C 11.93 -12.53 O 19.19 -9.72 C 13.14 -10.43 C 17.98 -11.83 C 14.35 -9.72 C 16.77 -12.53 C 14.35 -12.53 O 16.77 -9.72 C 13.14 -11.83 C 17.98 -10.43 C 15.57 -11.83 C 15.57 -10.43 1 9 1 2 10 2 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', '12 13 C:21 11.93 -12.53 O 19.19 -9.72 C:132 13.14 -10.43 C:116 17.98 -11.83 C:116 14.35 -9.72 C:143 16.77 -12.53 C:127 14.35 -12.53 O 16.77 -9.72 C:134 13.14 -11.83 C:160 17.98 -10.43 C:118 15.57 -11.83 C:152 15.57 -10.43 1 9 1 2 10 2 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', 'C10H8O2', 160.106, 'C', 'thl74_4293_VI', 1262, '', 'B6-8', '1', 1, NULL, NULL),
(7688, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[C:7001]([CH2:7002][c:7003]1[cH:7008][cH:7007][cH:7006][cH:7005][cH:7004]1)O[c:7]3[cH:6][cH:5][c:10]2[cH:4][cH:3][c:2](=O)o[c:9]2[cH:8]3', 'O=C(Cc1ccccc1)Oc3ccc2ccc(=O)oc2c3', 'O=[C:169]([CH2:41][c:133]1[cH:129][cH:130][cH:128][cH:130][cH:129]1)O[c:155]3[cH:118][cH:129][c:116]2[cH:143][cH:117][c:160](=O)o[c:153]2[cH:110]3', '21 23 O 13.73 -11.83 O 22.23 -9.73 C:7006 8.89 -11.83 C:7007 10.11 -12.53 C:7005 8.89 -10.44 C:7008 11.33 -11.83 C:7004 10.11 -9.74 C:6 16.17 -11.83 C:3 21.04 -11.83 C:5 17.40 -12.53 C:4 19.83 -12.53 C:8 17.40 -9.73 C:7002 12.55 -9.74 O 14.97 -9.74 O 19.83 -9.73 C:7001 13.73 -10.44 C:7003 11.33 -10.44 C:7 16.17 -10.44 C:2 21.04 -10.44 C:10 18.62 -11.83 C:9 18.62 -10.44 1 16 2 2 19 2 3 4 2 3 5 1 4 6 1 5 7 2 6 17 2 7 17 1 8 10 1 8 18 2 9 11 2 9 19 1 10 20 2 11 20 1 12 18 1 12 21 2 13 16 1 13 17 1 14 16 1 14 18 1 15 19 1 15 21 1 20 21 1', '21 23 O 13.73 -11.83 O 22.23 -9.73 C 8.89 -11.83 C 10.11 -12.53 C 8.89 -10.44 C 11.33 -11.83 C 10.11 -9.74 C 16.17 -11.83 C 21.04 -11.83 C 17.40 -12.53 C 19.83 -12.53 C 17.40 -9.73 C 12.55 -9.74 O 14.97 -9.74 O 19.83 -9.73 C 13.73 -10.44 C 11.33 -10.44 C 16.17 -10.44 C 21.04 -10.44 C 18.62 -11.83 C 18.62 -10.44 1 16 2 2 19 2 3 4 2 3 5 1 4 6 1 5 7 2 6 17 2 7 17 1 8 10 1 8 18 2 9 11 2 9 19 1 10 20 2 11 20 1 12 18 1 12 21 2 13 16 1 13 17 1 14 16 1 14 18 1 15 19 1 15 21 1 20 21 1', '21 23 O 13.73 -11.83 O 22.23 -9.73 C:128 8.89 -11.83 C:130 10.11 -12.53 C:130 8.89 -10.44 C:129 11.33 -11.83 C:129 10.11 -9.74 C:118 16.17 -11.83 C:117 21.04 -11.83 C:129 17.40 -12.53 C:143 19.83 -12.53 C:110 17.40 -9.73 C:41 12.55 -9.74 O 14.97 -9.74 O 19.83 -9.73 C:169 13.73 -10.44 C:133 11.33 -10.44 C:155 16.17 -10.44 C:160 21.04 -10.44 C:116 18.62 -11.83 C:153 18.62 -10.44 1 16 2 2 19 2 3 4 2 3 5 1 4 6 1 5 7 2 6 17 2 7 17 1 8 10 1 8 18 2 9 11 2 9 19 1 10 20 2 11 20 1 12 18 1 12 21 2 13 16 1 13 17 1 14 16 1 14 18 1 15 19 1 15 21 1 20 21 1', 'C17H12O4', 280.18, 'C', 'ph19_2219_1a', 340, '', 'B7-13', '1', 1, NULL, NULL),
(7689, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2o[c:9]1[cH:8][cH:7][cH:6][cH:5][c:10]1[cH:4][c:3]2O', 'O=c2oc1ccccc1cc2O', 'O=[c:159]2o[c:149]1[cH:116][cH:128][cH:125][cH:126][c:121]1[cH:115][c:142]2O', '12 13 O 18.59 -9.72 O 18.59 -12.50 C:6 12.50 -11.81 C:7 12.50 -10.42 C:5 13.73 -12.51 C:8 13.73 -9.72 C:4 16.16 -12.51 O 16.16 -9.72 C:3 17.37 -11.81 C:2 17.37 -10.42 C:10 14.95 -11.81 C:9 14.95 -10.42 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', '12 13 O 18.59 -9.72 O 18.59 -12.50 C 12.50 -11.81 C 12.50 -10.42 C 13.73 -12.51 C 13.73 -9.72 C 16.16 -12.51 O 16.16 -9.72 C 17.37 -11.81 C 17.37 -10.42 C 14.95 -11.81 C 14.95 -10.42 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', '12 13 O 18.59 -9.72 O 18.59 -12.50 C:125 12.50 -11.81 C:128 12.50 -10.42 C:126 13.73 -12.51 C:116 13.73 -9.72 C:115 16.16 -12.51 O 16.16 -9.72 C:142 17.37 -11.81 C:159 17.37 -10.42 C:121 14.95 -11.81 C:149 14.95 -10.42 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', 'C9H6O3', 162.094, 'D', 'B3-3', 448, '', 'B3-3', '1', 1, NULL, NULL),
(7690, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][c:6](O)[cH:7][cH:8][c:9]1o2', 'O=c2ccc1cc(O)ccc1o2', 'O=[c:160]2[cH:116][cH:144][c:119]1[cH:112][c:154](O)[cH:120][cH:117][c:147]1o2', '12 13 O 19.20 -9.77 O 11.90 -12.55 C:7 13.12 -10.48 C:3 17.98 -11.87 C:8 14.35 -9.77 C:4 16.77 -12.57 C:5 14.35 -12.57 O 16.77 -9.77 C:6 13.12 -11.87 C:2 17.98 -10.48 C:10 15.57 -11.87 C:9 15.57 -10.48 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', '12 13 O 19.20 -9.77 O 11.90 -12.55 C 13.12 -10.48 C 17.98 -11.87 C 14.35 -9.77 C 16.77 -12.57 C 14.35 -12.57 O 16.77 -9.77 C 13.12 -11.87 C 17.98 -10.48 C 15.57 -11.87 C 15.57 -10.48 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', '12 13 O 19.20 -9.77 O 11.90 -12.55 C:120 13.12 -10.48 C:116 17.98 -11.87 C:117 14.35 -9.77 C:144 16.77 -12.57 C:112 14.35 -12.57 O 16.77 -9.77 C:154 13.12 -11.87 C:160 17.98 -10.48 C:119 15.57 -11.87 C:147 15.57 -10.48 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', 'C9H6O3', 162.094, 'D', 'B6-3', 448, '', 'B6-3', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(7691, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]3[cH:3][cH:4][c:10]2[cH:5][cH:6][c:7](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@H:104](O)[C@H:103](O)[C@H:102]1O)[cH:8][c:9]2o3', 'O=c3ccc2ccc(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)cc2o3', 'O=[c:160]3[cH:113][cH:144][c:113]2[cH:130][cH:114][c:160](O[C@@H:100]1O[C@H:77]([CH2:61]O)[C@H:70](O)[C@H:77](O)[C@H:73]1O)[cH:103][c:155]2o3', '23 25 O 20.43 -12.54 O 15.56 -6.98 O 13.15 -6.98 O 10.71 -8.38 O 10.71 -11.17 C:6 14.36 -14.65 C:3 19.21 -14.65 C:5 15.59 -15.34 C:4 18.00 -15.34 C:8 15.59 -12.54 C:106 15.56 -8.38 O 13.14 -12.57 O 14.35 -10.47 O 18.00 -12.54 C:7 14.36 -13.25 C:2 19.21 -13.25 C:10 16.81 -14.65 C:9 16.81 -13.25 C:105 14.35 -9.08 C:104 13.14 -8.38 C:103 11.92 -9.08 C:102 11.92 -10.47 C:101 13.14 -11.17 1 16 2 2 11 1 20 3 -1 21 4 -1 22 5 -2 6 8 1 6 15 2 7 9 2 7 16 1 8 17 2 9 17 1 10 15 1 10 18 2 19 11 -1 12 15 1 23 12 -1 13 19 1 13 23 1 14 16 1 14 18 1 17 18 1 19 20 1 20 21 1 21 22 1 22 23 1', '23 25 O 20.43 -12.54 O 15.56 -6.98 O 13.15 -6.98 O 10.71 -8.38 O 10.71 -11.17 C 14.36 -14.65 C 19.21 -14.65 C 15.59 -15.34 C 18.00 -15.34 C 15.59 -12.54 C 15.56 -8.38 O 13.14 -12.57 O 14.35 -10.47 O 18.00 -12.54 C 14.36 -13.25 C 19.21 -13.25 C 16.81 -14.65 C 16.81 -13.25 C 14.35 -9.08 C 13.14 -8.38 C 11.92 -9.08 C 11.92 -10.47 C 13.14 -11.17 1 16 2 2 11 1 20 3 -1 21 4 -1 22 5 -2 6 8 1 6 15 2 7 9 2 7 16 1 8 17 2 9 17 1 10 15 1 10 18 2 19 11 -1 12 15 1 23 12 -1 13 19 1 13 23 1 14 16 1 14 18 1 17 18 1 19 20 1 20 21 1 21 22 1 22 23 1', '23 25 O 20.43 -12.54 O 15.56 -6.98 O 13.15 -6.98 O 10.71 -8.38 O 10.71 -11.17 C:114 14.36 -14.65 C:113 19.21 -14.65 C:130 15.59 -15.34 C:144 18.00 -15.34 C:103 15.59 -12.54 C:61 15.56 -8.38 O 13.14 -12.57 O 14.35 -10.47 O 18.00 -12.54 C:160 14.36 -13.25 C:160 19.21 -13.25 C:113 16.81 -14.65 C:155 16.81 -13.25 C:77 14.35 -9.08 C:70 13.14 -8.38 C:77 11.92 -9.08 C:73 11.92 -10.47 C:100 13.14 -11.17 1 16 2 2 11 1 20 3 -1 21 4 -1 22 5 -2 6 8 1 6 15 2 7 9 2 7 16 1 8 17 2 9 17 1 10 15 1 10 18 2 19 11 -1 12 15 1 23 12 -1 13 19 1 13 23 1 14 16 1 14 18 1 17 18 1 19 20 1 20 21 1 21 22 1 22 23 1', 'C15H16O8', 324.156, 'D', 'th75_2719_', 448, '', 'B7-12', '1', 1, NULL, NULL),
(7692, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][cH:6][cH:7][c:8](O)[c:9]1o2', 'O=c2ccc1cccc(O)c1o2', 'O=[c:160]2[cH:116][cH:145][c:120]1[cH:118][cH:124][cH:118][c:145](O)[c:142]1o2', '12 13 O 18.60 -10.42 O 13.77 -9.02 C:6 12.53 -12.52 C:7 12.53 -11.13 C:3 17.38 -12.52 C:5 13.76 -13.22 C:4 16.17 -13.22 O 16.17 -10.42 C:8 13.76 -10.42 C:2 17.38 -11.13 C:10 14.98 -12.52 C:9 14.98 -11.13 1 10 2 2 9 1 3 4 2 3 6 1 4 9 1 5 7 2 5 10 1 6 11 2 7 11 1 8 10 1 8 12 1 9 12 2 11 12 1', '12 13 O 18.60 -10.42 O 13.77 -9.02 C 12.53 -12.52 C 12.53 -11.13 C 17.38 -12.52 C 13.76 -13.22 C 16.17 -13.22 O 16.17 -10.42 C 13.76 -10.42 C 17.38 -11.13 C 14.98 -12.52 C 14.98 -11.13 1 10 2 2 9 1 3 4 2 3 6 1 4 9 1 5 7 2 5 10 1 6 11 2 7 11 1 8 10 1 8 12 1 9 12 2 11 12 1', '12 13 O 18.60 -10.42 O 13.77 -9.02 C:124 12.53 -12.52 C:118 12.53 -11.13 C:116 17.38 -12.52 C:118 13.76 -13.22 C:145 16.17 -13.22 O 16.17 -10.42 C:145 13.76 -10.42 C:160 17.38 -11.13 C:120 14.98 -12.52 C:142 14.98 -11.13 1 10 2 2 9 1 3 4 2 3 6 1 4 9 1 5 7 2 5 10 1 6 11 2 7 11 1 8 10 1 8 12 1 9 12 2 11 12 1', 'C9H6O3', 162.094, 'D', 'B8-1', 448, '', 'B8-1', '1', 1, NULL, NULL),
(7693, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'N[c:3]2[cH:4][c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1o[c:2]2=O', 'Nc2cc1ccccc1oc2=O', 'N[c:133]2[cH:125][c:122]1[cH:108][cH:125][cH:125][cH:116][c:148]1o[c:159]2=O', '12 13 N 18.59 -13.21 O 18.60 -10.42 C:6 12.53 -12.52 C:7 12.53 -11.13 C:5 13.76 -13.22 C:8 13.76 -10.42 C:4 16.17 -13.22 O 16.17 -10.42 C:3 17.38 -12.52 C:2 17.38 -11.13 C:10 14.98 -12.52 C:9 14.98 -11.13 1 9 1 2 10 2 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', '12 13 N 18.59 -13.21 O 18.60 -10.42 C 12.53 -12.52 C 12.53 -11.13 C 13.76 -13.22 C 13.76 -10.42 C 16.17 -13.22 O 16.17 -10.42 C 17.38 -12.52 C 17.38 -11.13 C 14.98 -12.52 C 14.98 -11.13 1 9 1 2 10 2 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', '12 13 N 18.59 -13.21 O 18.60 -10.42 C:125 12.53 -12.52 C:125 12.53 -11.13 C:108 13.76 -13.22 C:116 13.76 -10.42 C:125 16.17 -13.22 O 16.17 -10.42 C:133 17.38 -12.52 C:159 17.38 -11.13 C:122 14.98 -12.52 C:148 14.98 -11.13 1 9 1 2 10 2 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', 'C9H7NO2', 161.102, 'D', 'B3-11', 448, '', 'B3-11', '1', 1, NULL, NULL),
(7694, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:3001][N+]([CH3:3003])([CH3:3002])[c:3]2[cH:4][c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1o[c:2]2=O', 'CN(C)(C)c2cc1ccccc1oc2=O', '[CH3:9999][N+]([CH3:9999])([CH3:9999])[c:137]2[cH:117][c:120]1[cH:125][cH:124][cH:127][cH:115][c:149]1o[c:158]2=O', '15 16 C:3001 19.18 -11.12 C:3003 17.98 -13.22 C:3002 19.18 -12.51 O 17.98 -9.02 C:6 11.91 -11.12 C:7 11.91 -9.73 C:5 13.14 -11.83 C:8 13.14 -9.02 C:4 15.55 -11.83 O 15.55 -9.02 C:3 16.76 -11.12 C:2 16.76 -9.73 C:10 14.36 -11.12 C:9 14.36 -9.73 N+ 17.98 -11.83 1 15 1 2 15 1 3 15 1 4 12 2 5 6 2 5 7 1 6 8 1 7 13 2 8 14 2 9 11 2 9 13 1 10 12 1 10 14 1 11 12 1 11 15 1 13 14 1', '15 16 C 19.18 -11.12 C 17.98 -13.22 C 19.18 -12.51 O 17.98 -9.02 C 11.91 -11.12 C 11.91 -9.73 C 13.14 -11.83 C 13.14 -9.02 C 15.55 -11.83 O 15.55 -9.02 C 16.76 -11.12 C 16.76 -9.73 C 14.36 -11.12 C 14.36 -9.73 N+ 17.98 -11.83 1 15 1 2 15 1 3 15 1 4 12 2 5 6 2 5 7 1 6 8 1 7 13 2 8 14 2 9 11 2 9 13 1 10 12 1 10 14 1 11 12 1 11 15 1 13 14 1', '15 16 C 19.18 -11.12 C 17.98 -13.22 C 19.18 -12.51 O 17.98 -9.02 C:124 11.91 -11.12 C:127 11.91 -9.73 C:125 13.14 -11.83 C:115 13.14 -9.02 C:117 15.55 -11.83 O 15.55 -9.02 C:137 16.76 -11.12 C:158 16.76 -9.73 C:120 14.36 -11.12 C:149 14.36 -9.73 N+ 17.98 -11.83 1 15 1 2 15 1 3 15 1 4 12 2 5 6 2 5 7 1 6 8 1 7 13 2 8 14 2 9 11 2 9 13 1 10 12 1 10 14 1 11 12 1 11 15 1 13 14 1', 'C12H14NO2', 204.134, 'C', 'B3-12', 448, '', 'B3-12', '1', 1, NULL, NULL),
(7695, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:3001][c:3]2[cH:4][c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1o[c:2]2=O', 'Cc2cc1ccccc1oc2=O', '[CH3:17][c:126]2[cH:139][c:119]1[cH:127][cH:124][cH:130][cH:116][c:153]1o[c:162]2=O', '12 13 C:3001 18.59 -12.54 O 18.60 -9.75 C:6 12.53 -11.85 C:7 12.53 -10.46 C:5 13.76 -12.55 C:8 13.76 -9.75 C:4 16.17 -12.55 O 16.17 -9.75 C:3 17.38 -11.85 C:2 17.38 -10.46 C:10 14.98 -11.85 C:9 14.98 -10.46 1 9 1 2 10 2 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', '12 13 C 18.59 -12.54 O 18.60 -9.75 C 12.53 -11.85 C 12.53 -10.46 C 13.76 -12.55 C 13.76 -9.75 C 16.17 -12.55 O 16.17 -9.75 C 17.38 -11.85 C 17.38 -10.46 C 14.98 -11.85 C 14.98 -10.46 1 9 1 2 10 2 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', '12 13 C:17 18.59 -12.54 O 18.60 -9.75 C:124 12.53 -11.85 C:130 12.53 -10.46 C:127 13.76 -12.55 C:116 13.76 -9.75 C:139 16.17 -12.55 O 16.17 -9.75 C:126 17.38 -11.85 C:162 17.38 -10.46 C:119 14.98 -11.85 C:153 14.98 -10.46 1 9 1 2 10 2 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', 'C10H8O2', 160.106, 'C', 'tt75_2591_1', 447, '', 'B3-14', '1', 1, NULL, NULL),
(7696, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:4001][c:4]1[cH:3][c:2](=O)o[c:9]2[cH:8][cH:7][cH:6][cH:5][c:10]12', 'Cc1cc(=O)oc2ccccc12', '[CH3:18][c:151]1[cH:114][c:159](=O)o[c:153]2[cH:116][cH:131][cH:123][cH:124][c:119]12', '12 13 C:4001 16.15 -13.22 O 18.60 -9.02 C:7 12.53 -9.73 C:6 12.53 -11.12 C:8 13.76 -9.02 C:5 13.76 -11.82 C:3 17.38 -11.12 O 16.15 -9.02 C:4 16.15 -11.82 C:2 17.38 -9.73 C:9 14.98 -9.73 C:10 14.98 -11.12 1 9 1 2 10 2 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 10 1 8 10 1 8 11 1 9 12 1 11 12 1', '12 13 C 16.15 -13.22 O 18.60 -9.02 C 12.53 -9.73 C 12.53 -11.12 C 13.76 -9.02 C 13.76 -11.82 C 17.38 -11.12 O 16.15 -9.02 C 16.15 -11.82 C 17.38 -9.73 C 14.98 -9.73 C 14.98 -11.12 1 9 1 2 10 2 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 10 1 8 10 1 8 11 1 9 12 1 11 12 1', '12 13 C:18 16.15 -13.22 O 18.60 -9.02 C:131 12.53 -9.73 C:123 12.53 -11.12 C:116 13.76 -9.02 C:124 13.76 -11.82 C:114 17.38 -11.12 O 16.15 -9.02 C:151 16.15 -11.82 C:159 17.38 -9.73 C:153 14.98 -9.73 C:119 14.98 -11.12 1 9 1 2 10 2 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 10 1 8 10 1 8 11 1 9 12 1 11 12 1', 'C10H8O2', 160.106, 'C', 'tt75_2591_2', 447, '', 'B4-12', '1', 1, NULL, NULL),
(7697, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001][c:7]2[cH:6][cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8]2', 'Cc2ccc1ccc(=O)oc1c2', '[CH3:21][c:143]2[cH:125][cH:127][c:116]1[cH:143][cH:115][c:161](=O)o[c:154]1[cH:117]2', '12 13 C:7001 11.90 -9.77 O 19.20 -9.74 C:6 13.13 -11.83 C:3 17.98 -11.83 C:5 14.36 -12.53 C:4 16.75 -12.53 C:8 14.36 -9.74 O 16.75 -9.74 C:7 13.13 -10.45 C:2 17.98 -10.45 C:10 15.58 -11.83 C:9 15.58 -10.45 1 9 1 2 10 2 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', '12 13 C 11.90 -9.77 O 19.20 -9.74 C 13.13 -11.83 C 17.98 -11.83 C 14.36 -12.53 C 16.75 -12.53 C 14.36 -9.74 O 16.75 -9.74 C 13.13 -10.45 C 17.98 -10.45 C 15.58 -11.83 C 15.58 -10.45 1 9 1 2 10 2 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', '12 13 C:21 11.90 -9.77 O 19.20 -9.74 C:125 13.13 -11.83 C:115 17.98 -11.83 C:127 14.36 -12.53 C:143 16.75 -12.53 C:117 14.36 -9.74 O 16.75 -9.74 C:143 13.13 -10.45 C:161 17.98 -10.45 C:116 15.58 -11.83 C:154 15.58 -10.45 1 9 1 2 10 2 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', 'C10H8O2', 160.106, 'C', 'tt75_2591_', 447, '', 'B7-39', '1', 1, NULL, NULL),
(7698, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:8001][c:8]1[cH:7][cH:6][cH:5][c:10]2[cH:4][cH:3][c:2](=O)o[c:9]12', 'Cc1cccc2ccc(=O)oc12', '[CH3:14][c:125]1[cH:133][cH:123][cH:125][c:118]2[cH:143][cH:115][c:160](=O)o[c:152]12', '12 13 C:8001 13.76 -9.05 O 18.61 -10.45 C:6 12.51 -12.51 C:7 12.51 -11.12 C:3 17.39 -12.51 C:5 13.76 -13.23 C:4 16.16 -13.23 O 16.16 -10.45 C:8 13.76 -10.45 C:2 17.39 -11.12 C:10 15.01 -12.51 C:9 15.01 -11.12 1 9 1 2 10 2 3 4 2 3 6 1 4 9 1 5 7 2 5 10 1 6 11 2 7 11 1 8 10 1 8 12 1 9 12 2 11 12 1', '12 13 C 13.76 -9.05 O 18.61 -10.45 C 12.51 -12.51 C 12.51 -11.12 C 17.39 -12.51 C 13.76 -13.23 C 16.16 -13.23 O 16.16 -10.45 C 13.76 -10.45 C 17.39 -11.12 C 15.01 -12.51 C 15.01 -11.12 1 9 1 2 10 2 3 4 2 3 6 1 4 9 1 5 7 2 5 10 1 6 11 2 7 11 1 8 10 1 8 12 1 9 12 2 11 12 1', '12 13 C:14 13.76 -9.05 O 18.61 -10.45 C:123 12.51 -12.51 C:133 12.51 -11.12 C:115 17.39 -12.51 C:125 13.76 -13.23 C:143 16.16 -13.23 O 16.16 -10.45 C:125 13.76 -10.45 C:160 17.39 -11.12 C:118 15.01 -12.51 C:152 15.01 -11.12 1 9 1 2 10 2 3 4 2 3 6 1 4 9 1 5 7 2 5 10 1 6 11 2 7 11 1 8 10 1 8 12 1 9 12 2 11 12 1', 'C10H8O2', 160.106, 'C', 'tt75_2591_', 447, '', 'B8-3', '1', 1, NULL, NULL),
(7699, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH2:4003]=[CH:4002][CH2:4001]O[c:4]1[cH:3][c:2](=O)o[c:9]2[cH:8][cH:7][cH:6][cH:5][c:10]12', 'C=CCOc1cc(=O)oc2ccccc12', '[CH2:123]=[CH:131][CH2:70]O[c:165]1[cH:91][c:163](=O)o[c:153]2[cH:117][cH:131][cH:124][cH:123][c:116]12', '15 16 C:4003 18.61 -14.64 O 18.61 -7.70 C:4002 17.39 -13.95 C:7 12.50 -8.37 C:6 12.50 -9.76 C:8 13.75 -7.70 C:5 13.75 -10.48 C:3 17.39 -9.76 C:4001 17.39 -12.56 O 16.18 -11.86 O 16.18 -7.70 C:4 16.18 -10.48 C:2 17.39 -8.37 C:9 15.00 -8.37 C:10 15.00 -9.76 1 3 2 2 13 2 3 9 1 4 5 2 4 6 1 5 7 1 6 14 2 7 15 2 8 12 2 8 13 1 9 10 1 10 12 1 11 13 1 11 14 1 12 15 1 14 15 1', '15 16 C 18.61 -14.64 O 18.61 -7.70 C 17.39 -13.95 C 12.50 -8.37 C 12.50 -9.76 C 13.75 -7.70 C 13.75 -10.48 C 17.39 -9.76 C 17.39 -12.56 O 16.18 -11.86 O 16.18 -7.70 C 16.18 -10.48 C 17.39 -8.37 C 15.00 -8.37 C 15.00 -9.76 1 3 2 2 13 2 3 9 1 4 5 2 4 6 1 5 7 1 6 14 2 7 15 2 8 12 2 8 13 1 9 10 1 10 12 1 11 13 1 11 14 1 12 15 1 14 15 1', '15 16 C:123 18.61 -14.64 O 18.61 -7.70 C:131 17.39 -13.95 C:131 12.50 -8.37 C:124 12.50 -9.76 C:117 13.75 -7.70 C:123 13.75 -10.48 C:91 17.39 -9.76 C:70 17.39 -12.56 O 16.18 -11.86 O 16.18 -7.70 C:165 16.18 -10.48 C:163 17.39 -8.37 C:153 15.00 -8.37 C:116 15.00 -9.76 1 3 2 2 13 2 3 9 1 4 5 2 4 6 1 5 7 1 6 14 2 7 15 2 8 12 2 8 13 1 9 10 1 10 12 1 11 13 1 11 14 1 12 15 1 14 15 1', 'C12H10O3', 202.127, 'C', 'ph30_3826_1', 993, '', 'B4-5', '1', 1, NULL, NULL),
(7700, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:303001]O[c:303]5[cH:302][c:301]([CH:307]=[CH:308][C:309](=O)O[CH2:205][C@@:203]4(O)[CH2:204]O[C@@H:201](O[CH2:106][C@H:105]3O[C@@H:101](O[c:3]2[cH:4][c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1o[c:2]2=O)[C@H:102](O)[C@@H:103](O)[C@@H:104]3O)[C@@H:202]4O)[cH:306][cH:305][c:304]5O', 'COc5cc(C=CC(=O)OC[C@@]4(O)CO[C@@H](OC[C@H]3O[C@@H](Oc2cc1ccccc1oc2=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]4O)ccc5O', '[CH3:56]O[c:149]5[cH:112][c:128]([CH:147]=[CH:115][C:169](=O)O[CH2:67][C@@:79]4(O)[CH2:75]O[C@@H:111](O[CH2:69][C@H:77]3O[C@@H:102](O[c:143]2[cH:121][c:121]1[cH:129][cH:126][cH:131][cH:117][c:151]1o[c:160]2=O)[C@H:75](O)[C@@H:77](O)[C@@H:71]3O)[C@@H:78]4O)[cH:124][cH:117][c:151]5O', '45 49 C:303001 5.12 -14.58 O 13.56 -16.70 O 23.53 -5.62 O 6.34 -12.48 O 25.99 -12.52 O 23.62 -13.93 O 25.99 -9.71 O 19.64 -14.96 O 17.41 -15.72 C:308 12.39 -14.58 C:307 11.18 -15.28 C:6 17.41 -7.67 C:7 17.41 -6.28 C:306 9.97 -13.18 C:305 8.75 -12.48 C:5 18.59 -8.40 C:8 18.59 -5.62 C:302 8.75 -15.28 C:4 21.07 -8.40 C:106 21.16 -12.59 C:205 16.13 -15.18 C:204 16.51 -13.15 O 6.34 -15.28 O 14.83 -14.65 O 19.91 -11.91 O 17.41 -12.09 O 23.53 -8.36 O 22.35 -10.46 O 21.07 -5.62 C:309 13.56 -15.30 C:301 9.97 -14.58 C:304 7.54 -13.18 C:303 7.54 -14.58 C:3 22.28 -7.67 C:2 22.28 -6.28 C:10 19.91 -7.67 C:9 19.91 -6.28 C:103 24.77 -11.83 C:104 23.62 -12.55 C:102 24.77 -10.42 C:202 18.59 -14.03 C:105 22.35 -11.87 C:201 18.71 -12.63 C:101 23.53 -9.74 C:203 17.24 -14.34 1 23 1 2 30 2 3 35 2 4 32 1 38 5 -1 39 6 -2 40 7 -2 41 8 -2 45 9 -2 10 11 2 10 30 1 11 31 1 12 13 2 12 16 1 13 17 1 14 15 2 14 31 1 15 32 1 16 36 2 17 37 2 18 31 2 18 33 1 19 34 2 19 36 1 20 25 1 42 20 -1 21 24 1 45 21 -1 22 26 1 22 45 1 23 33 1 24 30 1 43 25 -1 26 43 1 27 34 1 44 27 -1 28 42 1 28 44 1 29 35 1 29 37 1 32 33 2 34 35 1 36 37 1 38 39 1 38 40 1 39 42 1 40 44 1 41 43 1 41 45 1', '45 49 C 5.12 -14.58 O 13.56 -16.70 O 23.53 -5.62 O 6.34 -12.48 O 25.99 -12.52 O 23.62 -13.93 O 25.99 -9.71 O 19.64 -14.96 O 17.41 -15.72 C 12.39 -14.58 C 11.18 -15.28 C 17.41 -7.67 C 17.41 -6.28 C 9.97 -13.18 C 8.75 -12.48 C 18.59 -8.40 C 18.59 -5.62 C 8.75 -15.28 C 21.07 -8.40 C 21.16 -12.59 C 16.13 -15.18 C 16.51 -13.15 O 6.34 -15.28 O 14.83 -14.65 O 19.91 -11.91 O 17.41 -12.09 O 23.53 -8.36 O 22.35 -10.46 O 21.07 -5.62 C 13.56 -15.30 C 9.97 -14.58 C 7.54 -13.18 C 7.54 -14.58 C 22.28 -7.67 C 22.28 -6.28 C 19.91 -7.67 C 19.91 -6.28 C 24.77 -11.83 C 23.62 -12.55 C 24.77 -10.42 C 18.59 -14.03 C 22.35 -11.87 C 18.71 -12.63 C 23.53 -9.74 C 17.24 -14.34 1 23 1 2 30 2 3 35 2 4 32 1 38 5 -1 39 6 -2 40 7 -2 41 8 -2 45 9 -2 10 11 2 10 30 1 11 31 1 12 13 2 12 16 1 13 17 1 14 15 2 14 31 1 15 32 1 16 36 2 17 37 2 18 31 2 18 33 1 19 34 2 19 36 1 20 25 1 42 20 -1 21 24 1 45 21 -1 22 26 1 22 45 1 23 33 1 24 30 1 43 25 -1 26 43 1 27 34 1 44 27 -1 28 42 1 28 44 1 29 35 1 29 37 1 32 33 2 34 35 1 36 37 1 38 39 1 38 40 1 39 42 1 40 44 1 41 43 1 41 45 1', '45 49 C:56 5.12 -14.58 O 13.56 -16.70 O 23.53 -5.62 O 6.34 -12.48 O 25.99 -12.52 O 23.62 -13.93 O 25.99 -9.71 O 19.64 -14.96 O 17.41 -15.72 C:115 12.39 -14.58 C:147 11.18 -15.28 C:126 17.41 -7.67 C:131 17.41 -6.28 C:124 9.97 -13.18 C:117 8.75 -12.48 C:129 18.59 -8.40 C:117 18.59 -5.62 C:112 8.75 -15.28 C:121 21.07 -8.40 C:69 21.16 -12.59 C:67 16.13 -15.18 C:75 16.51 -13.15 O 6.34 -15.28 O 14.83 -14.65 O 19.91 -11.91 O 17.41 -12.09 O 23.53 -8.36 O 22.35 -10.46 O 21.07 -5.62 C:169 13.56 -15.30 C:128 9.97 -14.58 C:151 7.54 -13.18 C:149 7.54 -14.58 C:143 22.28 -7.67 C:160 22.28 -6.28 C:121 19.91 -7.67 C:151 19.91 -6.28 C:77 24.77 -11.83 C:71 23.62 -12.55 C:75 24.77 -10.42 C:78 18.59 -14.03 C:77 22.35 -11.87 C:111 18.71 -12.63 C:102 23.53 -9.74 C:79 17.24 -14.34 1 23 1 2 30 2 3 35 2 4 32 1 38 5 -1 39 6 -2 40 7 -2 41 8 -2 45 9 -2 10 11 2 10 30 1 11 31 1 12 13 2 12 16 1 13 17 1 14 15 2 14 31 1 15 32 1 16 36 2 17 37 2 18 31 2 18 33 1 19 34 2 19 36 1 20 25 1 42 20 -1 21 24 1 45 21 -1 22 26 1 22 45 1 23 33 1 24 30 1 43 25 -1 26 43 1 27 34 1 44 27 -1 28 42 1 28 44 1 29 35 1 29 37 1 32 33 2 34 35 1 36 37 1 38 39 1 38 40 1 39 42 1 40 44 1 41 43 1 41 45 1', 'C30H32O15', 632.312, 'M', 'ph36_825_1', 1316, '', '', '1', 1, NULL, NULL),
(7701, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:304001]O[c:304]5[cH:305][cH:306][c:301]([CH:307]=[CH:308][C:309](=O)O[CH2:205][C@@:203]4(O)[CH2:204]O[C@@H:201](O[CH2:106][C@H:105]3O[C@@H:101](O[c:3]2[cH:4][c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1o[c:2]2=O)[C@H:102](O)[C@@H:103](O)[C@@H:104]3O)[C@@H:202]4O)[cH:302][c:303]5O[CH3:303001]', 'COc5ccc(C=CC(=O)OC[C@@]4(O)CO[C@@H](OC[C@H]3O[C@@H](Oc2cc1ccccc1oc2=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]4O)cc5OC', '[CH3:57]O[c:140]5[cH:150][cH:107][c:127]([CH:148]=[CH:116][C:169](=O)O[CH2:68][C@@:79]4(O)[CH2:75]O[C@@H:111](O[CH2:69][C@H:77]3O[C@@H:103](O[c:143]2[cH:121][c:121]1[cH:129][cH:126][cH:131][cH:117][c:152]1o[c:160]2=O)[C@H:75](O)[C@@H:78](O)[C@@H:72]3O)[C@@H:79]4O)[cH:107][c:150]5O[CH3:57]', '46 50 C:304001 6.35 -11.08 C:303001 5.12 -14.58 O 13.56 -16.70 O 23.53 -5.62 O 25.99 -12.52 O 23.62 -13.93 O 25.99 -9.71 O 19.64 -14.96 O 17.41 -15.72 C:308 12.39 -14.58 C:307 11.18 -15.28 C:6 17.41 -7.67 C:7 17.41 -6.28 C:306 9.97 -13.18 C:305 8.75 -12.48 C:5 18.59 -8.40 C:8 18.59 -5.62 C:302 8.75 -15.28 C:4 21.07 -8.40 C:106 21.16 -12.59 C:205 16.13 -15.18 C:204 16.51 -13.15 O 6.34 -12.48 O 6.34 -15.28 O 14.83 -14.65 O 19.91 -11.91 O 17.41 -12.09 O 23.53 -8.36 O 22.35 -10.46 O 21.07 -5.62 C:309 13.56 -15.30 C:301 9.97 -14.58 C:304 7.54 -13.18 C:303 7.54 -14.58 C:3 22.28 -7.67 C:2 22.28 -6.28 C:10 19.91 -7.67 C:9 19.91 -6.28 C:103 24.77 -11.83 C:104 23.62 -12.55 C:102 24.77 -10.42 C:202 18.59 -14.03 C:105 22.35 -11.87 C:201 18.71 -12.63 C:101 23.53 -9.74 C:203 17.24 -14.34 1 23 1 2 24 1 3 31 2 4 36 2 39 5 -1 40 6 -2 41 7 -2 42 8 -2 46 9 -2 10 11 2 10 31 1 11 32 1 12 13 2 12 16 1 13 17 1 14 15 2 14 32 1 15 33 1 16 37 2 17 38 2 18 32 2 18 34 1 19 35 2 19 37 1 20 26 1 43 20 -1 21 25 1 46 21 -1 22 27 1 22 46 1 23 33 1 24 34 1 25 31 1 44 26 -1 27 44 1 28 35 1 45 28 -1 29 43 1 29 45 1 30 36 1 30 38 1 33 34 2 35 36 1 37 38 1 39 40 1 39 41 1 40 43 1 41 45 1 42 44 1 42 46 1', '46 50 C 6.35 -11.08 C 5.12 -14.58 O 13.56 -16.70 O 23.53 -5.62 O 25.99 -12.52 O 23.62 -13.93 O 25.99 -9.71 O 19.64 -14.96 O 17.41 -15.72 C 12.39 -14.58 C 11.18 -15.28 C 17.41 -7.67 C 17.41 -6.28 C 9.97 -13.18 C 8.75 -12.48 C 18.59 -8.40 C 18.59 -5.62 C 8.75 -15.28 C 21.07 -8.40 C 21.16 -12.59 C 16.13 -15.18 C 16.51 -13.15 O 6.34 -12.48 O 6.34 -15.28 O 14.83 -14.65 O 19.91 -11.91 O 17.41 -12.09 O 23.53 -8.36 O 22.35 -10.46 O 21.07 -5.62 C 13.56 -15.30 C 9.97 -14.58 C 7.54 -13.18 C 7.54 -14.58 C 22.28 -7.67 C 22.28 -6.28 C 19.91 -7.67 C 19.91 -6.28 C 24.77 -11.83 C 23.62 -12.55 C 24.77 -10.42 C 18.59 -14.03 C 22.35 -11.87 C 18.71 -12.63 C 23.53 -9.74 C 17.24 -14.34 1 23 1 2 24 1 3 31 2 4 36 2 39 5 -1 40 6 -2 41 7 -2 42 8 -2 46 9 -2 10 11 2 10 31 1 11 32 1 12 13 2 12 16 1 13 17 1 14 15 2 14 32 1 15 33 1 16 37 2 17 38 2 18 32 2 18 34 1 19 35 2 19 37 1 20 26 1 43 20 -1 21 25 1 46 21 -1 22 27 1 22 46 1 23 33 1 24 34 1 25 31 1 44 26 -1 27 44 1 28 35 1 45 28 -1 29 43 1 29 45 1 30 36 1 30 38 1 33 34 2 35 36 1 37 38 1 39 40 1 39 41 1 40 43 1 41 45 1 42 44 1 42 46 1', '46 50 C:57 6.35 -11.08 C:57 5.12 -14.58 O 13.56 -16.70 O 23.53 -5.62 O 25.99 -12.52 O 23.62 -13.93 O 25.99 -9.71 O 19.64 -14.96 O 17.41 -15.72 C:116 12.39 -14.58 C:148 11.18 -15.28 C:126 17.41 -7.67 C:131 17.41 -6.28 C:107 9.97 -13.18 C:150 8.75 -12.48 C:129 18.59 -8.40 C:117 18.59 -5.62 C:107 8.75 -15.28 C:121 21.07 -8.40 C:69 21.16 -12.59 C:68 16.13 -15.18 C:75 16.51 -13.15 O 6.34 -12.48 O 6.34 -15.28 O 14.83 -14.65 O 19.91 -11.91 O 17.41 -12.09 O 23.53 -8.36 O 22.35 -10.46 O 21.07 -5.62 C:169 13.56 -15.30 C:127 9.97 -14.58 C:140 7.54 -13.18 C:150 7.54 -14.58 C:143 22.28 -7.67 C:160 22.28 -6.28 C:121 19.91 -7.67 C:152 19.91 -6.28 C:78 24.77 -11.83 C:72 23.62 -12.55 C:75 24.77 -10.42 C:79 18.59 -14.03 C:77 22.35 -11.87 C:111 18.71 -12.63 C:103 23.53 -9.74 C:79 17.24 -14.34 1 23 1 2 24 1 3 31 2 4 36 2 39 5 -1 40 6 -2 41 7 -2 42 8 -2 46 9 -2 10 11 2 10 31 1 11 32 1 12 13 2 12 16 1 13 17 1 14 15 2 14 32 1 15 33 1 16 37 2 17 38 2 18 32 2 18 34 1 19 35 2 19 37 1 20 26 1 43 20 -1 21 25 1 46 21 -1 22 27 1 22 46 1 23 33 1 24 34 1 25 31 1 44 26 -1 27 44 1 28 35 1 45 28 -1 29 43 1 29 45 1 30 36 1 30 38 1 33 34 2 35 36 1 37 38 1 39 40 1 39 41 1 40 43 1 41 45 1 42 44 1 42 46 1', 'C31H34O15', 646.323, 'M', 'ph36_825_2', 1316, '', '', '1', 1, NULL, NULL),
(7702, '(R)-(+)-7-(2í,3í-epoxy-3í-methylhutoxy)-coumarin  ', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7301][C:7003]1([CH3:7302])O[CH:7002]1[CH2:7001]O[c:7]3[cH:6][cH:5][c:10]2[cH:4][cH:3][c:2](=O)o[c:9]2[cH:8]3', 'CC1(C)OC1COc3ccc2ccc(=O)oc2c3', '[CH3:19][C:58]1([CH3:25])O[CH:61]1[CH2:68]O[c:162]3[cH:113][cH:129][c:113]2[cH:143][cH:113][c:161](=O)o[c:156]2[cH:102]3', '18 20 C:7301 9.42 -11.13 C:7302 11.13 -12.13 O 21.66 -10.07 C:6 15.62 -12.17 C:3 20.47 -12.17 C:5 16.85 -12.87 C:4 19.26 -12.87 C:8 16.85 -10.07 C:7001 13.17 -10.78 O 14.42 -10.08 O 10.77 -9.37 O 19.26 -10.07 C:7 15.62 -10.78 C:2 20.47 -10.78 C:10 18.07 -12.17 C:9 18.07 -10.78 C:7002 11.99 -10.08 C:7003 10.77 -10.78 1 18 1 2 18 1 3 14 2 4 6 1 4 13 2 5 7 2 5 14 1 6 15 2 7 15 1 8 13 1 8 16 2 9 10 1 9 17 1 10 13 1 11 17 1 11 18 1 12 14 1 12 16 1 15 16 1 17 18 1', '18 20 C 9.42 -11.13 C 11.13 -12.13 O 21.66 -10.07 C 15.62 -12.17 C 20.47 -12.17 C 16.85 -12.87 C 19.26 -12.87 C 16.85 -10.07 C 13.17 -10.78 O 14.42 -10.08 O 10.77 -9.37 O 19.26 -10.07 C 15.62 -10.78 C 20.47 -10.78 C 18.07 -12.17 C 18.07 -10.78 C 11.99 -10.08 C 10.77 -10.78 1 18 1 2 18 1 3 14 2 4 6 1 4 13 2 5 7 2 5 14 1 6 15 2 7 15 1 8 13 1 8 16 2 9 10 1 9 17 1 10 13 1 11 17 1 11 18 1 12 14 1 12 16 1 15 16 1 17 18 1', '18 20 C:19 9.42 -11.13 C:25 11.13 -12.13 O 21.66 -10.07 C:113 15.62 -12.17 C:113 20.47 -12.17 C:129 16.85 -12.87 C:143 19.26 -12.87 C:102 16.85 -10.07 C:68 13.17 -10.78 O 14.42 -10.08 O 10.77 -9.37 O 19.26 -10.07 C:162 15.62 -10.78 C:161 20.47 -10.78 C:113 18.07 -12.17 C:156 18.07 -10.78 C:61 11.99 -10.08 C:58 10.77 -10.78 1 18 1 2 18 1 3 14 2 4 6 1 4 13 2 5 7 2 5 14 1 6 15 2 7 15 1 8 13 1 8 16 2 9 10 1 9 17 1 10 13 1 11 17 1 11 18 1 12 14 1 12 16 1 15 16 1 17 18 1', 'C14H14O4', 246.147, 'C', 'ph20_1711_2', 769, '', 'B7-11', '1', 1, NULL, NULL),
(7706, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Drimanes', '[H][C@:5]34[CH2:6][CH2:7][C:8](=[CH2:12])[C@@H:9]([CH2:11]O[c:107]2[cH:106][cH:105][c:110]1[cH:104][cH:103][c:102](=O)o[c:109]1[cH:108]2)[C@@:10]3([CH3:15])[CH2:1][CH2:2][C:3](=O)[C@:4]4([CH3:13])[CH3:14]', '[H][C@]34CCC(=C)[C@@H](COc2ccc1ccc(=O)oc1c2)[C@@]3(C)CCC(=O)[C@]4(C)C', '[H][C@:54]34[CH2:24][CH2:37][C:146](=[CH2:108])[C@@H:55]([CH2:66]O[c:161]2[cH:113][cH:129][c:113]1[cH:143][cH:113][c:162](=O)o[c:156]1[cH:101]2)[C@@:39]3([CH3:15])[CH2:38][CH2:34][C:216](=O)[C@:48]4([CH3:26])[CH3:22]', '29 32 H 14.36 -16.59 C:12 18.08 -13.42 C:13 13.85 -17.30 C:14 12.21 -17.30 C:15 14.36 -12.70 O 10.67 -16.27 O 20.45 -4.98 C:106 15.59 -9.19 C:103 18.08 -4.94 C:105 15.59 -7.79 C:104 16.83 -5.66 C:108 18.08 -9.19 C:7 16.83 -15.57 C:2 11.86 -14.16 C:6 15.59 -16.28 C:1 13.12 -13.42 C:11 15.59 -12.00 O 16.83 -11.28 O 19.22 -7.06 C:8 16.83 -14.16 C:3 11.86 -15.57 C:107 16.83 -9.88 C:102 19.22 -5.66 C:110 16.83 -7.07 C:109 18.08 -7.79 C:9 15.59 -13.42 C:4 13.12 -16.28 C:5 14.36 -15.57 C:10 14.36 -14.16 28 1 -1 2 20 2 27 3 -2 27 4 -1 29 5 -1 6 21 2 7 23 2 8 10 2 8 22 1 9 11 2 9 23 1 10 24 1 11 24 1 12 22 2 12 25 1 13 15 1 13 20 1 14 16 1 14 21 1 15 28 1 16 29 1 17 18 1 26 17 -2 18 22 1 19 23 1 19 25 1 20 26 1 21 27 1 24 25 2 26 29 1 27 28 1 28 29 1', '29 32 H 14.36 -16.59 C 18.08 -13.42 C 13.85 -17.30 C 12.21 -17.30 C 14.36 -12.70 O 10.67 -16.27 O 20.45 -4.98 C 15.59 -9.19 C 18.08 -4.94 C 15.59 -7.79 C 16.83 -5.66 C 18.08 -9.19 C 16.83 -15.57 C 11.86 -14.16 C 15.59 -16.28 C 13.12 -13.42 C 15.59 -12.00 O 16.83 -11.28 O 19.22 -7.06 C 16.83 -14.16 C 11.86 -15.57 C 16.83 -9.88 C 19.22 -5.66 C 16.83 -7.07 C 18.08 -7.79 C 15.59 -13.42 C 13.12 -16.28 C 14.36 -15.57 C 14.36 -14.16 28 1 -1 2 20 2 27 3 -2 27 4 -1 29 5 -1 6 21 2 7 23 2 8 10 2 8 22 1 9 11 2 9 23 1 10 24 1 11 24 1 12 22 2 12 25 1 13 15 1 13 20 1 14 16 1 14 21 1 15 28 1 16 29 1 17 18 1 26 17 -2 18 22 1 19 23 1 19 25 1 20 26 1 21 27 1 24 25 2 26 29 1 27 28 1 28 29 1', '29 32 H 14.36 -16.59 C:108 18.08 -13.42 C:26 13.85 -17.30 C:22 12.21 -17.30 C:15 14.36 -12.70 O 10.67 -16.27 O 20.45 -4.98 C:113 15.59 -9.19 C:113 18.08 -4.94 C:129 15.59 -7.79 C:143 16.83 -5.66 C:101 18.08 -9.19 C:37 16.83 -15.57 C:34 11.86 -14.16 C:24 15.59 -16.28 C:38 13.12 -13.42 C:66 15.59 -12.00 O 16.83 -11.28 O 19.22 -7.06 C:146 16.83 -14.16 C:216 11.86 -15.57 C:161 16.83 -9.88 C:162 19.22 -5.66 C:113 16.83 -7.07 C:156 18.08 -7.79 C:55 15.59 -13.42 C:48 13.12 -16.28 C:54 14.36 -15.57 C:39 14.36 -14.16 28 1 -1 2 20 2 27 3 -2 27 4 -1 29 5 -1 6 21 2 7 23 2 8 10 2 8 22 1 9 11 2 9 23 1 10 24 1 11 24 1 12 22 2 12 25 1 13 15 1 13 20 1 14 16 1 14 21 1 15 28 1 16 29 1 17 18 1 26 17 -2 18 22 1 19 23 1 19 25 1 20 26 1 21 27 1 24 25 2 26 29 1 27 28 1 28 29 1', 'C24H28O4', 380.262, 'C', 'ph31_3211_7', 130, 'Drimanes', 'B7-20', '1', 1, NULL, NULL),
(7712, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2o[c:9]1[cH:8][cH:7][cH:6][cH:5][c:10]1[cH:4][c:3]2Cl', 'O=c2oc1ccccc1cc2Cl', 'O=[c:157]2o[c:152]1[cH:116][cH:132][cH:125][cH:128][c:119]1[cH:141][c:121]2Cl', '12 13 O 18.60 -9.76 Cl 18.60 -12.55 C:6 12.54 -11.86 C:7 12.54 -10.47 C:5 13.77 -12.56 C:8 13.77 -9.76 C:4 16.18 -12.56 O 16.18 -9.76 C:3 17.39 -11.86 C:2 17.39 -10.47 C:10 14.99 -11.86 C:9 14.99 -10.47 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', '12 13 O 18.60 -9.76 Cl 18.60 -12.55 C 12.54 -11.86 C 12.54 -10.47 C 13.77 -12.56 C 13.77 -9.76 C 16.18 -12.56 O 16.18 -9.76 C 17.39 -11.86 C 17.39 -10.47 C 14.99 -11.86 C 14.99 -10.47 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', '12 13 O 18.60 -9.76 Cl 18.60 -12.55 C:125 12.54 -11.86 C:132 12.54 -10.47 C:128 13.77 -12.56 C:116 13.77 -9.76 C:141 16.18 -12.56 O 16.18 -9.76 C:121 17.39 -11.86 C:157 17.39 -10.47 C:119 14.99 -11.86 C:152 14.99 -10.47 1 10 2 2 9 1 3 4 2 3 5 1 4 6 1 5 11 2 6 12 2 7 9 2 7 11 1 8 10 1 8 12 1 9 10 1 11 12 1', 'C9H5ClO2', 180.548, 'C+D', 'B3-2', 1522, '', 'B3-2', '1', 1, NULL, NULL),
(7713, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:5001]O[c:5]1[cH:6][cH:7][cH:8][c:9]2o[c:2](=O)[cH:3][cH:4][c:10]12', 'COc1cccc2oc(=O)ccc12', '[CH3:9999]O[c:157]1[cH:105][cH:133][cH:109][c:155]2o[c:161](=O)[cH:115][cH:139][c:110]12', '13 14 C:5001 12.58 -13.62 O 18.61 -8.71 C:7 12.55 -9.42 C:6 12.55 -10.81 C:3 17.40 -10.81 C:8 13.78 -8.71 C:4 16.19 -11.51 O 13.79 -12.91 O 16.19 -8.71 C:5 13.78 -11.51 C:2 17.40 -9.42 C:9 15.00 -9.42 C:10 15.00 -10.81 1 8 1 2 11 2 3 4 2 3 6 1 4 10 1 5 7 2 5 11 1 6 12 2 7 13 1 8 10 1 9 11 1 9 12 1 10 13 2 12 13 1', '13 14 C 12.58 -13.62 O 18.61 -8.71 C 12.55 -9.42 C 12.55 -10.81 C 17.40 -10.81 C 13.78 -8.71 C 16.19 -11.51 O 13.79 -12.91 O 16.19 -8.71 C 13.78 -11.51 C 17.40 -9.42 C 15.00 -9.42 C 15.00 -10.81 1 8 1 2 11 2 3 4 2 3 6 1 4 10 1 5 7 2 5 11 1 6 12 2 7 13 1 8 10 1 9 11 1 9 12 1 10 13 2 12 13 1', '13 14 C 12.58 -13.62 O 18.61 -8.71 C:133 12.55 -9.42 C:105 12.55 -10.81 C:115 17.40 -10.81 C:109 13.78 -8.71 C:139 16.19 -11.51 O 13.79 -12.91 O 16.19 -8.71 C:157 13.78 -11.51 C:161 17.40 -9.42 C:155 15.00 -9.42 C:110 15.00 -10.81 1 8 1 2 11 2 3 4 2 3 6 1 4 10 1 5 7 2 5 11 1 6 12 2 7 13 1 8 10 1 9 11 1 9 12 1 10 13 2 12 13 1', 'C10H8O3', 176.105, 'C', 'B5-1', 1522, '', 'B5-1', '1', 1, NULL, NULL),
(7714, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:6001]O[c:6]2[cH:7][cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5]2', 'COc2ccc1oc(=O)ccc1c2', '[CH3:9999]O[c:156]2[cH:119][cH:118][c:148]1o[c:160](=O)[cH:117][cH:143][c:119]1[cH:110]2', '13 14 C:6001 11.31 -11.80 O 19.81 -9.73 C:7 13.74 -10.44 C:3 18.60 -11.80 C:8 14.97 -9.73 C:4 17.39 -12.52 C:5 14.97 -12.53 O 12.52 -12.52 O 17.39 -9.73 C:6 13.74 -11.80 C:2 18.60 -10.44 C:10 16.20 -11.80 C:9 16.20 -10.44 1 8 1 2 11 2 3 5 1 3 10 2 4 6 2 4 11 1 5 13 2 6 12 1 7 10 1 7 12 2 8 10 1 9 11 1 9 13 1 12 13 1', '13 14 C 11.31 -11.80 O 19.81 -9.73 C 13.74 -10.44 C 18.60 -11.80 C 14.97 -9.73 C 17.39 -12.52 C 14.97 -12.53 O 12.52 -12.52 O 17.39 -9.73 C 13.74 -11.80 C 18.60 -10.44 C 16.20 -11.80 C 16.20 -10.44 1 8 1 2 11 2 3 5 1 3 10 2 4 6 2 4 11 1 5 13 2 6 12 1 7 10 1 7 12 2 8 10 1 9 11 1 9 13 1 12 13 1', '13 14 C 11.31 -11.80 O 19.81 -9.73 C:119 13.74 -10.44 C:117 18.60 -11.80 C:118 14.97 -9.73 C:143 17.39 -12.52 C:110 14.97 -12.53 O 12.52 -12.52 O 17.39 -9.73 C:156 13.74 -11.80 C:160 18.60 -10.44 C:119 16.20 -11.80 C:148 16.20 -10.44 1 8 1 2 11 2 3 5 1 3 10 2 4 6 2 4 11 1 5 13 2 6 12 1 7 10 1 7 12 2 8 10 1 9 11 1 9 13 1 12 13 1', 'C10H8O3', 176.105, 'C+CCl', 'B6-4', 1522, '', 'B6-4', '1', 1, NULL, NULL),
(7715, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:6002][C:6001](=O)O[c:6]2[cH:7][cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5]2', 'CC(=O)Oc2ccc1oc(=O)ccc1c2', '[CH3:9999][C:9999](=O)O[c:147]2[cH:126][cH:118][c:152]1o[c:162](=O)[cH:117][cH:144][c:120]1[cH:121]2', '15 16 C:6002 10.73 -12.56 O 11.93 -10.46 O 20.42 -9.76 C:7 14.35 -10.45 C:3 19.21 -11.86 C:8 15.57 -9.76 C:4 18.00 -12.55 C:5 15.57 -12.55 O 13.15 -12.56 O 18.00 -9.76 C:6001 11.93 -11.86 C:6 14.35 -11.86 C:2 19.21 -10.45 C:10 16.78 -11.86 C:9 16.78 -10.45 1 11 1 2 11 2 3 13 2 4 6 1 4 12 2 5 7 2 5 13 1 6 15 2 7 14 1 8 12 1 8 14 2 9 11 1 9 12 1 10 13 1 10 15 1 14 15 1', '15 16 C 10.73 -12.56 O 11.93 -10.46 O 20.42 -9.76 C 14.35 -10.45 C 19.21 -11.86 C 15.57 -9.76 C 18.00 -12.55 C 15.57 -12.55 O 13.15 -12.56 O 18.00 -9.76 C 11.93 -11.86 C 14.35 -11.86 C 19.21 -10.45 C 16.78 -11.86 C 16.78 -10.45 1 11 1 2 11 2 3 13 2 4 6 1 4 12 2 5 7 2 5 13 1 6 15 2 7 14 1 8 12 1 8 14 2 9 11 1 9 12 1 10 13 1 10 15 1 14 15 1', '15 16 C 10.73 -12.56 O 11.93 -10.46 O 20.42 -9.76 C:126 14.35 -10.45 C:117 19.21 -11.86 C:118 15.57 -9.76 C:144 18.00 -12.55 C:121 15.57 -12.55 O 13.15 -12.56 O 18.00 -9.76 C 11.93 -11.86 C:147 14.35 -11.86 C:162 19.21 -10.45 C:120 16.78 -11.86 C:152 16.78 -10.45 1 11 1 2 11 2 3 13 2 4 6 1 4 12 2 5 7 2 5 13 1 6 15 2 7 14 1 8 12 1 8 14 2 9 11 1 9 12 1 10 13 1 10 15 1 14 15 1', 'C11H8O4', 204.115, 'C+M', 'B6-5', 1522, '', 'B6-5', '1', 1, NULL, NULL),
(7716, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'N[c:6]2[cH:7][cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5]2', 'Nc2ccc1oc(=O)ccc1c2', 'N[c:144]2[cH:121][cH:118][c:147]1o[c:163](=O)[cH:116][cH:145][c:120]1[cH:112]2', '12 13 N 11.96 -12.54 O 19.22 -9.73 C:7 13.16 -10.43 C:3 18.01 -11.84 C:8 14.38 -9.73 C:4 16.80 -12.53 C:5 14.38 -12.53 O 16.80 -9.73 C:6 13.16 -11.84 C:2 18.01 -10.43 C:10 15.59 -11.84 C:9 15.59 -10.43 1 9 1 2 10 2 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', '12 13 N 11.96 -12.54 O 19.22 -9.73 C 13.16 -10.43 C 18.01 -11.84 C 14.38 -9.73 C 16.80 -12.53 C 14.38 -12.53 O 16.80 -9.73 C 13.16 -11.84 C 18.01 -10.43 C 15.59 -11.84 C 15.59 -10.43 1 9 1 2 10 2 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', '12 13 N 11.96 -12.54 O 19.22 -9.73 C:121 13.16 -10.43 C:116 18.01 -11.84 C:118 14.38 -9.73 C:145 16.80 -12.53 C:112 14.38 -12.53 O 16.80 -9.73 C:144 13.16 -11.84 C:163 18.01 -10.43 C:120 15.59 -11.84 C:147 15.59 -10.43 1 9 1 2 10 2 3 5 1 3 9 2 4 6 2 4 10 1 5 12 2 6 11 1 7 9 1 7 11 2 8 10 1 8 12 1 11 12 1', 'C9H7NO2', 161.102, 'C+M', 'B6-6', 1522, '', 'B6-6', '1', 1, NULL, NULL),
(7717, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][c:6](N(=O)=O)[cH:7][cH:8][c:9]1o2', 'O=c2ccc1cc(N(=O)=O)ccc1o2', 'O=[c:160]2[cH:119][cH:143][c:120]1[cH:124][c:145](N(=O)=O)[cH:127][cH:118][c:158]1o2', '14 15 O 19.83 -9.06 O 11.35 -11.17 O 12.57 -13.27 C:7 13.77 -9.76 C:3 18.62 -11.17 C:8 14.99 -9.06 C:4 17.41 -11.86 C:5 14.99 -11.86 O 17.41 -9.06 C:6 13.77 -11.17 C:2 18.62 -9.76 C:10 16.20 -11.17 C:9 16.20 -9.76 N 12.57 -11.87 1 11 2 2 14 2 3 14 2 4 6 1 4 10 2 5 7 2 5 11 1 6 13 2 7 12 1 8 10 1 8 12 2 9 11 1 9 13 1 10 14 1 12 13 1', '14 15 O 19.83 -9.06 O 11.35 -11.17 O 12.57 -13.27 C 13.77 -9.76 C 18.62 -11.17 C 14.99 -9.06 C 17.41 -11.86 C 14.99 -11.86 O 17.41 -9.06 C 13.77 -11.17 C 18.62 -9.76 C 16.20 -11.17 C 16.20 -9.76 N 12.57 -11.87 1 11 2 2 14 2 3 14 2 4 6 1 4 10 2 5 7 2 5 11 1 6 13 2 7 12 1 8 10 1 8 12 2 9 11 1 9 13 1 10 14 1 12 13 1', '14 15 O 19.83 -9.06 O 11.35 -11.17 O 12.57 -13.27 C:127 13.77 -9.76 C:119 18.62 -11.17 C:118 14.99 -9.06 C:143 17.41 -11.86 C:124 14.99 -11.86 O 17.41 -9.06 C:145 13.77 -11.17 C:160 18.62 -9.76 C:120 16.20 -11.17 C:158 16.20 -9.76 N 12.57 -11.87 1 11 2 2 14 2 3 14 2 4 6 1 4 10 2 5 7 2 5 11 1 6 13 2 7 12 1 8 10 1 8 12 2 9 11 1 9 13 1 10 14 1 12 13 1', 'C9H5NO4', 191.101, 'C+M', 'B6-7', 1522, '', 'B6-7', '1', 1, NULL, NULL),
(7718, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'N#[C:6001][c:6]2[cH:7][cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5]2', 'N#Cc2ccc1oc(=O)ccc1c2', 'N#[C:9999][c:109]2[cH:135][cH:119][c:157]1o[c:160](=O)[cH:119][cH:143][c:121]1[cH:133]2', '13 14 N 11.31 -12.90 O 19.78 -9.40 C:6001 12.51 -12.20 C:7 13.72 -10.10 C:3 18.57 -11.51 C:8 14.94 -9.40 C:4 17.36 -12.20 C:5 14.94 -12.20 O 17.36 -9.40 C:6 13.72 -11.51 C:2 18.57 -10.10 C:10 16.15 -11.51 C:9 16.15 -10.10 1 3 3 2 11 2 3 10 1 4 6 1 4 10 2 5 7 2 5 11 1 6 13 2 7 12 1 8 10 1 8 12 2 9 11 1 9 13 1 12 13 1', '13 14 N 11.31 -12.90 O 19.78 -9.40 C 12.51 -12.20 C 13.72 -10.10 C 18.57 -11.51 C 14.94 -9.40 C 17.36 -12.20 C 14.94 -12.20 O 17.36 -9.40 C 13.72 -11.51 C 18.57 -10.10 C 16.15 -11.51 C 16.15 -10.10 1 3 3 2 11 2 3 10 1 4 6 1 4 10 2 5 7 2 5 11 1 6 13 2 7 12 1 8 10 1 8 12 2 9 11 1 9 13 1 12 13 1', '13 14 N 11.31 -12.90 O 19.78 -9.40 C 12.51 -12.20 C:135 13.72 -10.10 C:119 18.57 -11.51 C:119 14.94 -9.40 C:143 17.36 -12.20 C:133 14.94 -12.20 O 17.36 -9.40 C:109 13.72 -11.51 C:160 18.57 -10.10 C:121 16.15 -11.51 C:157 16.15 -10.10 1 3 3 2 11 2 3 10 1 4 6 1 4 10 2 5 7 2 5 11 1 6 13 2 7 12 1 8 10 1 8 12 2 9 11 1 9 13 1 12 13 1', 'C10H5NO2', 171.113, 'C+M', 'B6-9', 1522, '', 'B6-9', '1', 1, NULL, NULL),
(7719, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[CH:6001][c:6]2[cH:7][cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5]2', 'O=Cc2ccc1oc(=O)ccc1c2', 'O=[CH:9999][c:133]2[cH:133][cH:118][c:158]1o[c:161](=O)[cH:118][cH:144][c:120]1[cH:131]2', '13 14 O 11.91 -13.22 O 19.18 -9.02 C:6001 11.91 -11.82 C:7 13.12 -9.72 C:3 17.97 -11.12 C:8 14.34 -9.02 C:4 16.76 -11.82 C:5 14.34 -11.82 O 16.76 -9.02 C:6 13.12 -11.12 C:2 17.97 -9.72 C:10 15.55 -11.12 C:9 15.55 -9.72 1 3 2 2 11 2 3 10 1 4 6 1 4 10 2 5 7 2 5 11 1 6 13 2 7 12 1 8 10 1 8 12 2 9 11 1 9 13 1 12 13 1', '13 14 O 11.91 -13.22 O 19.18 -9.02 C 11.91 -11.82 C 13.12 -9.72 C 17.97 -11.12 C 14.34 -9.02 C 16.76 -11.82 C 14.34 -11.82 O 16.76 -9.02 C 13.12 -11.12 C 17.97 -9.72 C 15.55 -11.12 C 15.55 -9.72 1 3 2 2 11 2 3 10 1 4 6 1 4 10 2 5 7 2 5 11 1 6 13 2 7 12 1 8 10 1 8 12 2 9 11 1 9 13 1 12 13 1', '13 14 O 11.91 -13.22 O 19.18 -9.02 C 11.91 -11.82 C:133 13.12 -9.72 C:118 17.97 -11.12 C:118 14.34 -9.02 C:144 16.76 -11.82 C:131 14.34 -11.82 O 16.76 -9.02 C:133 13.12 -11.12 C:161 17.97 -9.72 C:120 15.55 -11.12 C:158 15.55 -9.72 1 3 2 2 11 2 3 10 1 4 6 1 4 10 2 5 7 2 5 11 1 6 13 2 7 12 1 8 10 1 8 12 2 9 11 1 9 13 1 12 13 1', 'C10H6O3', 174.105, 'C+M', 'B6-10', 1522, '', 'B6-10', '1', 1, NULL, NULL),
(7720, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[C:6001](O)[c:6]2[cH:7][cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5]2', 'O=C(O)c2ccc1oc(=O)ccc1c2', 'O=[C:9999](O)[c:128]2[cH:134][cH:117][c:157]1o[c:161](=O)[cH:117][cH:144][c:119]1[cH:131]2', '14 15 O 12.52 -13.22 O 19.79 -9.02 O 11.30 -11.12 C:7 13.73 -9.72 C:3 18.58 -11.12 C:8 14.95 -9.02 C:4 17.37 -11.82 C:5 14.95 -11.82 O 17.37 -9.02 C:6001 12.52 -11.82 C:6 13.73 -11.12 C:2 18.58 -9.72 C:10 16.16 -11.12 C:9 16.16 -9.72 1 10 2 2 12 2 3 10 1 4 6 1 4 11 2 5 7 2 5 12 1 6 14 2 7 13 1 8 11 1 8 13 2 9 12 1 9 14 1 10 11 1 13 14 1', '14 15 O 12.52 -13.22 O 19.79 -9.02 O 11.30 -11.12 C 13.73 -9.72 C 18.58 -11.12 C 14.95 -9.02 C 17.37 -11.82 C 14.95 -11.82 O 17.37 -9.02 C 12.52 -11.82 C 13.73 -11.12 C 18.58 -9.72 C 16.16 -11.12 C 16.16 -9.72 1 10 2 2 12 2 3 10 1 4 6 1 4 11 2 5 7 2 5 12 1 6 14 2 7 13 1 8 11 1 8 13 2 9 12 1 9 14 1 10 11 1 13 14 1', '14 15 O 12.52 -13.22 O 19.79 -9.02 O 11.30 -11.12 C:134 13.73 -9.72 C:117 18.58 -11.12 C:117 14.95 -9.02 C:144 17.37 -11.82 C:131 14.95 -11.82 O 17.37 -9.02 C 12.52 -11.82 C:128 13.73 -11.12 C:161 18.58 -9.72 C:119 16.16 -11.12 C:157 16.16 -9.72 1 10 2 2 12 2 3 10 1 4 6 1 4 11 2 5 7 2 5 12 1 6 14 2 7 13 1 8 11 1 8 13 2 9 12 1 9 14 1 10 11 1 13 14 1', 'C10H6O4', 190.105, 'C+M', 'B6-11', 1522, '', 'B6-11', '1', 1, NULL, NULL),
(7721, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][cH:6][c:7](Cl)[cH:8][c:9]1o2', 'O=c2ccc1ccc(Cl)cc1o2', 'O=[c:161]2[cH:117][cH:144][c:118]1[cH:129][cH:126][c:138](Cl)[cH:117][c:155]1o2', '12 13 O 19.21 -9.75 Cl 11.91 -9.78 C:6 13.15 -11.84 C:3 17.99 -11.84 C:5 14.37 -12.55 C:4 16.76 -12.55 C:8 14.37 -9.75 O 16.76 -9.75 C:7 13.15 -10.46 C:2 17.99 -10.46 C:10 15.59 -11.84 C:9 15.59 -10.46 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', '12 13 O 19.21 -9.75 Cl 11.91 -9.78 C 13.15 -11.84 C 17.99 -11.84 C 14.37 -12.55 C 16.76 -12.55 C 14.37 -9.75 O 16.76 -9.75 C 13.15 -10.46 C 17.99 -10.46 C 15.59 -11.84 C 15.59 -10.46 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', '12 13 O 19.21 -9.75 Cl 11.91 -9.78 C:126 13.15 -11.84 C:117 17.99 -11.84 C:129 14.37 -12.55 C:144 16.76 -12.55 C:117 14.37 -9.75 O 16.76 -9.75 C:138 13.15 -10.46 C:161 17.99 -10.46 C:118 15.59 -11.84 C:155 15.59 -10.46 1 10 2 2 9 1 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', 'C9H5ClO2', 180.548, 'C+M', 'B7-2', 1522, '', 'B7-2', '1', 1, NULL, NULL),
(7722, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7002][C:7001](=O)O[c:7]2[cH:6][cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8]2', 'CC(=O)Oc2ccc1ccc(=O)oc1c2', '[CH3:9999][C:9999](=O)O[c:154]2[cH:119][cH:129][c:117]1[cH:144][cH:116][c:162](=O)o[c:155]1[cH:111]2', '15 16 C:7002 10.72 -9.75 O 11.93 -11.85 O 20.42 -9.75 C:6 14.36 -11.85 C:3 19.21 -11.85 C:5 15.58 -12.55 C:4 18.00 -12.55 C:8 15.58 -9.75 O 13.14 -9.75 O 18.00 -9.75 C:7001 11.93 -10.45 C:7 14.36 -10.45 C:2 19.21 -10.45 C:10 16.79 -11.85 C:9 16.79 -10.45 1 11 1 2 11 2 3 13 2 4 6 1 4 12 2 5 7 2 5 13 1 6 14 2 7 14 1 8 12 1 8 15 2 9 11 1 9 12 1 10 13 1 10 15 1 14 15 1', '15 16 C 10.72 -9.75 O 11.93 -11.85 O 20.42 -9.75 C 14.36 -11.85 C 19.21 -11.85 C 15.58 -12.55 C 18.00 -12.55 C 15.58 -9.75 O 13.14 -9.75 O 18.00 -9.75 C 11.93 -10.45 C 14.36 -10.45 C 19.21 -10.45 C 16.79 -11.85 C 16.79 -10.45 1 11 1 2 11 2 3 13 2 4 6 1 4 12 2 5 7 2 5 13 1 6 14 2 7 14 1 8 12 1 8 15 2 9 11 1 9 12 1 10 13 1 10 15 1 14 15 1', '15 16 C 10.72 -9.75 O 11.93 -11.85 O 20.42 -9.75 C:119 14.36 -11.85 C:116 19.21 -11.85 C:129 15.58 -12.55 C:144 18.00 -12.55 C:111 15.58 -9.75 O 13.14 -9.75 O 18.00 -9.75 C 11.93 -10.45 C:154 14.36 -10.45 C:162 19.21 -10.45 C:117 16.79 -11.85 C:155 16.79 -10.45 1 11 1 2 11 2 3 13 2 4 6 1 4 12 2 5 7 2 5 13 1 6 14 2 7 14 1 8 12 1 8 15 2 9 11 1 9 12 1 10 13 1 10 15 1 14 15 1', 'C11H8O4', 204.115, 'C+M', 'B7-5', 1522, '', 'B7-5', '1', 1, NULL, NULL),
(7723, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7002][CH2:7001]O[c:7]2[cH:6][cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8]2', 'CCOc2ccc1ccc(=O)oc1c2', '[CH3:9999][CH2:9999]O[c:163]2[cH:114][cH:129][c:113]1[cH:145][cH:113][c:163](=O)o[c:156]1[cH:102]2', '14 15 C:7002 10.72 -9.75 O 20.42 -9.75 C:6 14.36 -11.85 C:3 19.21 -11.85 C:5 15.58 -12.55 C:4 18.00 -12.55 C:8 15.58 -9.75 C:7001 11.93 -10.45 O 13.14 -9.75 O 18.00 -9.75 C:7 14.36 -10.45 C:2 19.21 -10.45 C:10 16.79 -11.85 C:9 16.79 -10.45 1 8 1 2 12 2 3 5 1 3 11 2 4 6 2 4 12 1 5 13 2 6 13 1 7 11 1 7 14 2 8 9 1 9 11 1 10 12 1 10 14 1 13 14 1', '14 15 C 10.72 -9.75 O 20.42 -9.75 C 14.36 -11.85 C 19.21 -11.85 C 15.58 -12.55 C 18.00 -12.55 C 15.58 -9.75 C 11.93 -10.45 O 13.14 -9.75 O 18.00 -9.75 C 14.36 -10.45 C 19.21 -10.45 C 16.79 -11.85 C 16.79 -10.45 1 8 1 2 12 2 3 5 1 3 11 2 4 6 2 4 12 1 5 13 2 6 13 1 7 11 1 7 14 2 8 9 1 9 11 1 10 12 1 10 14 1 13 14 1', '14 15 C 10.72 -9.75 O 20.42 -9.75 C:114 14.36 -11.85 C:113 19.21 -11.85 C:129 15.58 -12.55 C:145 18.00 -12.55 C:102 15.58 -9.75 C 11.93 -10.45 O 13.14 -9.75 O 18.00 -9.75 C:163 14.36 -10.45 C:163 19.21 -10.45 C:113 16.79 -11.85 C:156 16.79 -10.45 1 8 1 2 12 2 3 5 1 3 11 2 4 6 2 4 12 1 5 13 2 6 13 1 7 11 1 7 14 2 8 9 1 9 11 1 10 12 1 10 14 1 13 14 1', 'C11H10O3', 190.116, 'C+M', 'B7-6', 1522, '', 'B7-6', '1', 1, NULL, NULL),
(7724, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7012][C:7011]([CH3:7013])=[CH:7010][CH2:7009][CH2:7008][C:7007]([CH3:7701])=[CH:7006][CH2:7005][CH2:7004][C:7003]([CH3:7301])=[CH:7002][CH2:7001]O[c:7]2[cH:6][cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8]2', 'CC(C)=CCCC(C)=CCCC(C)=CCOc2ccc1ccc(=O)oc1c2', '[CH3:25][C:131]([CH3:18])=[CH:123][CH2:27][CH2:40][C:134]([CH3:17])=[CH:122][CH2:26][CH2:39][C:143]([CH3:16])=[CH:118][CH2:65]O[c:162]2[cH:113][cH:129][c:112]1[cH:143][cH:113][c:161](=O)o[c:156]1[cH:101]2', '27 28 C:7012 5.26 -8.69 C:7013 6.46 -10.79 C:7701 11.30 -10.79 C:7301 14.97 -12.90 O 25.86 -10.79 C:7010 7.66 -8.69 C:7006 12.53 -8.69 C:7002 16.19 -10.79 C:6 19.82 -12.90 C:3 24.67 -12.90 C:5 21.05 -13.59 C:4 23.47 -13.59 C:8 21.05 -10.79 C:7009 8.87 -9.40 C:7005 13.75 -9.40 C:7001 17.38 -11.49 C:7008 10.08 -8.69 C:7004 13.75 -10.79 O 18.61 -10.79 O 23.47 -10.79 C:7011 6.46 -9.40 C:7007 11.30 -9.40 C:7003 14.97 -11.49 C:7 19.82 -11.49 C:2 24.67 -11.49 C:10 22.25 -12.90 C:9 22.25 -11.49 1 21 1 2 21 1 3 22 1 4 23 1 5 25 2 6 14 1 6 21 2 7 15 1 7 22 2 8 16 1 8 23 2 9 11 1 9 24 2 10 12 2 10 25 1 11 26 2 12 26 1 13 24 1 13 27 2 14 17 1 15 18 1 16 19 1 17 22 1 18 23 1 19 24 1 20 25 1 20 27 1 26 27 1', '27 28 C 5.26 -8.69 C 6.46 -10.79 C 11.30 -10.79 C 14.97 -12.90 O 25.86 -10.79 C 7.66 -8.69 C 12.53 -8.69 C 16.19 -10.79 C 19.82 -12.90 C 24.67 -12.90 C 21.05 -13.59 C 23.47 -13.59 C 21.05 -10.79 C 8.87 -9.40 C 13.75 -9.40 C 17.38 -11.49 C 10.08 -8.69 C 13.75 -10.79 O 18.61 -10.79 O 23.47 -10.79 C 6.46 -9.40 C 11.30 -9.40 C 14.97 -11.49 C 19.82 -11.49 C 24.67 -11.49 C 22.25 -12.90 C 22.25 -11.49 1 21 1 2 21 1 3 22 1 4 23 1 5 25 2 6 14 1 6 21 2 7 15 1 7 22 2 8 16 1 8 23 2 9 11 1 9 24 2 10 12 2 10 25 1 11 26 2 12 26 1 13 24 1 13 27 2 14 17 1 15 18 1 16 19 1 17 22 1 18 23 1 19 24 1 20 25 1 20 27 1 26 27 1', '27 28 C:25 5.26 -8.69 C:18 6.46 -10.79 C:17 11.30 -10.79 C:16 14.97 -12.90 O 25.86 -10.79 C:123 7.66 -8.69 C:122 12.53 -8.69 C:118 16.19 -10.79 C:113 19.82 -12.90 C:113 24.67 -12.90 C:129 21.05 -13.59 C:143 23.47 -13.59 C:101 21.05 -10.79 C:27 8.87 -9.40 C:26 13.75 -9.40 C:65 17.38 -11.49 C:40 10.08 -8.69 C:39 13.75 -10.79 O 18.61 -10.79 O 23.47 -10.79 C:131 6.46 -9.40 C:134 11.30 -9.40 C:143 14.97 -11.49 C:162 19.82 -11.49 C:161 24.67 -11.49 C:112 22.25 -12.90 C:156 22.25 -11.49 1 21 1 2 21 1 3 22 1 4 23 1 5 25 2 6 14 1 6 21 2 7 15 1 7 22 2 8 16 1 8 23 2 9 11 1 9 24 2 10 12 2 10 25 1 11 26 2 12 26 1 13 24 1 13 27 2 14 17 1 15 18 1 16 19 1 17 22 1 18 23 1 19 24 1 20 25 1 20 27 1 26 27 1', 'C24H30O3', 366.255, 'C', 'ph35_183_1', 127, '', 'B7-21', '1', 1, NULL, NULL),
(7725, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'N[c:7]2[cH:6][cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8]2', 'Nc2ccc1ccc(=O)oc1c2', 'N[c:153]2[cH:113][cH:130][c:110]1[cH:145][cH:110][c:164](=O)o[c:157]1[cH:101]2', '12 13 N 11.90 -9.75 O 19.22 -9.75 C:6 13.14 -11.82 C:3 18.00 -11.82 C:5 14.37 -12.53 C:4 16.76 -12.53 C:8 14.37 -9.75 O 16.76 -9.75 C:7 13.14 -10.43 C:2 18.00 -10.43 C:10 15.59 -11.82 C:9 15.59 -10.43 1 9 1 2 10 2 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', '12 13 N 11.90 -9.75 O 19.22 -9.75 C 13.14 -11.82 C 18.00 -11.82 C 14.37 -12.53 C 16.76 -12.53 C 14.37 -9.75 O 16.76 -9.75 C 13.14 -10.43 C 18.00 -10.43 C 15.59 -11.82 C 15.59 -10.43 1 9 1 2 10 2 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', '12 13 N 11.90 -9.75 O 19.22 -9.75 C:113 13.14 -11.82 C:110 18.00 -11.82 C:130 14.37 -12.53 C:145 16.76 -12.53 C:101 14.37 -9.75 O 16.76 -9.75 C:153 13.14 -10.43 C:164 18.00 -10.43 C:110 15.59 -11.82 C:157 15.59 -10.43 1 9 1 2 10 2 3 5 1 3 9 2 4 6 2 4 10 1 5 11 2 6 11 1 7 9 1 7 12 2 8 10 1 8 12 1 11 12 1', 'C9H7NO2', 161.102, 'C+M', 'B7-36', 1522, '', 'B7-36', '1', 1, NULL, NULL),
(7726, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7002][CH2:7001]N([CH2:7003][CH3:7004])[c:7]2[cH:6][cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8]2', 'CCN(CC)c2ccc1ccc(=O)oc1c2', '[CH3:9999][CH2:9999]N([CH2:9999][CH3:9999])[c:151]2[cH:109][cH:129][c:108]1[cH:144][cH:109][c:162](=O)o[c:157]1[cH:97]2', '16 17 C:7002 11.93 -8.65 C:7004 10.71 -10.76 O 20.44 -10.83 C:6 14.34 -12.89 C:3 19.22 -12.89 C:5 15.58 -13.61 C:4 17.98 -13.61 C:8 15.58 -10.83 C:7001 13.14 -9.37 C:7003 11.93 -11.46 O 17.98 -10.83 C:7 14.34 -11.50 C:2 19.22 -11.50 C:10 16.82 -12.89 C:9 16.82 -11.50 N 13.14 -10.74 1 9 1 2 10 1 3 13 2 4 6 1 4 12 2 5 7 2 5 13 1 6 14 2 7 14 1 8 12 1 8 15 2 9 16 1 10 16 1 11 13 1 11 15 1 12 16 1 14 15 1', '16 17 C 11.93 -8.65 C 10.71 -10.76 O 20.44 -10.83 C 14.34 -12.89 C 19.22 -12.89 C 15.58 -13.61 C 17.98 -13.61 C 15.58 -10.83 C 13.14 -9.37 C 11.93 -11.46 O 17.98 -10.83 C 14.34 -11.50 C 19.22 -11.50 C 16.82 -12.89 C 16.82 -11.50 N 13.14 -10.74 1 9 1 2 10 1 3 13 2 4 6 1 4 12 2 5 7 2 5 13 1 6 14 2 7 14 1 8 12 1 8 15 2 9 16 1 10 16 1 11 13 1 11 15 1 12 16 1 14 15 1', '16 17 C 11.93 -8.65 C 10.71 -10.76 O 20.44 -10.83 C:109 14.34 -12.89 C:109 19.22 -12.89 C:129 15.58 -13.61 C:144 17.98 -13.61 C:97 15.58 -10.83 C 13.14 -9.37 C 11.93 -11.46 O 17.98 -10.83 C:151 14.34 -11.50 C:162 19.22 -11.50 C:108 16.82 -12.89 C:157 16.82 -11.50 N 13.14 -10.74 1 9 1 2 10 1 3 13 2 4 6 1 4 12 2 5 7 2 5 13 1 6 14 2 7 14 1 8 12 1 8 15 2 9 16 1 10 16 1 11 13 1 11 15 1 12 16 1 14 15 1', 'C13H15NO2', 217.145, 'C', 'B7-37', 1522, '', 'B7-37', '1', 1, NULL, NULL),
(7727, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][cH:6][c:7](N(=O)=O)[cH:8][c:9]1o2', 'O=c2ccc1ccc(N(=O)=O)cc1o2', 'O=[c:160]2[cH:120][cH:143][c:124]1[cH:130][cH:120][c:148](N(=O)=O)[cH:113][c:154]1o2', '14 15 O 19.79 -10.44 O 11.30 -11.20 O 12.50 -9.07 C:6 13.73 -12.53 C:3 18.57 -12.53 C:5 14.95 -13.24 C:4 17.34 -13.24 C:8 14.95 -10.44 O 17.34 -10.44 C:7 13.73 -11.15 C:2 18.57 -11.15 C:10 16.17 -12.53 C:9 16.17 -11.15 N 12.50 -10.47 1 11 2 2 14 2 3 14 2 4 6 1 4 10 2 5 7 2 5 11 1 6 12 2 7 12 1 8 10 1 8 13 2 9 11 1 9 13 1 10 14 1 12 13 1', '14 15 O 19.79 -10.44 O 11.30 -11.20 O 12.50 -9.07 C 13.73 -12.53 C 18.57 -12.53 C 14.95 -13.24 C 17.34 -13.24 C 14.95 -10.44 O 17.34 -10.44 C 13.73 -11.15 C 18.57 -11.15 C 16.17 -12.53 C 16.17 -11.15 N 12.50 -10.47 1 11 2 2 14 2 3 14 2 4 6 1 4 10 2 5 7 2 5 11 1 6 12 2 7 12 1 8 10 1 8 13 2 9 11 1 9 13 1 10 14 1 12 13 1', '14 15 O 19.79 -10.44 O 11.30 -11.20 O 12.50 -9.07 C:120 13.73 -12.53 C:120 18.57 -12.53 C:130 14.95 -13.24 C:143 17.34 -13.24 C:113 14.95 -10.44 O 17.34 -10.44 C:148 13.73 -11.15 C:160 18.57 -11.15 C:124 16.17 -12.53 C:154 16.17 -11.15 N 12.50 -10.47 1 11 2 2 14 2 3 14 2 4 6 1 4 10 2 5 7 2 5 11 1 6 12 2 7 12 1 8 10 1 8 13 2 9 11 1 9 13 1 10 14 1 12 13 1', 'C9H5NO4', 191.101, 'C+M', 'B7-38', 1522, '', 'B7-38', '1', 1, NULL, NULL),
(7728, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[C:7001](O)[c:7]2[cH:6][cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8]2', 'O=C(O)c2ccc1ccc(=O)oc1c2', 'O=[C:9999](O)[c:135]2[cH:126][cH:129][c:123]1[cH:144][cH:118][c:162](=O)o[c:154]1[cH:119]2', '14 15 O 12.50 -9.06 O 19.81 -10.46 O 11.30 -11.19 C:6 13.73 -12.53 C:3 18.59 -12.53 C:5 14.96 -13.24 C:4 17.35 -13.24 C:8 14.96 -10.43 O 17.35 -10.46 C:7001 12.50 -10.46 C:7 13.73 -11.14 C:2 18.59 -11.14 C:10 16.18 -12.53 C:9 16.18 -11.14 1 10 2 2 12 2 3 10 1 4 6 1 4 11 2 5 7 2 5 12 1 6 13 2 7 13 1 8 11 1 8 14 2 9 12 1 9 14 1 10 11 1 13 14 1', '14 15 O 12.50 -9.06 O 19.81 -10.46 O 11.30 -11.19 C 13.73 -12.53 C 18.59 -12.53 C 14.96 -13.24 C 17.35 -13.24 C 14.96 -10.43 O 17.35 -10.46 C 12.50 -10.46 C 13.73 -11.14 C 18.59 -11.14 C 16.18 -12.53 C 16.18 -11.14 1 10 2 2 12 2 3 10 1 4 6 1 4 11 2 5 7 2 5 12 1 6 13 2 7 13 1 8 11 1 8 14 2 9 12 1 9 14 1 10 11 1 13 14 1', '14 15 O 12.50 -9.06 O 19.81 -10.46 O 11.30 -11.19 C:126 13.73 -12.53 C:118 18.59 -12.53 C:129 14.96 -13.24 C:144 17.35 -13.24 C:119 14.96 -10.43 O 17.35 -10.46 C 12.50 -10.46 C:135 13.73 -11.14 C:162 18.59 -11.14 C:123 16.18 -12.53 C:154 16.18 -11.14 1 10 2 2 12 2 3 10 1 4 6 1 4 11 2 5 7 2 5 12 1 6 13 2 7 13 1 8 11 1 8 14 2 9 12 1 9 14 1 10 11 1 13 14 1', 'C10H6O4', 190.105, 'C+M', 'B7-40', 1522, '', 'B7-40', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(7729, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:8001]O[c:8]1[cH:7][cH:6][cH:5][c:10]2[cH:4][cH:3][c:2](=O)o[c:9]12', 'COc1cccc2ccc(=O)oc12', '[CH3:9999]O[c:147]1[cH:114][cH:124][cH:119][c:119]2[cH:143][cH:117][c:159](=O)o[c:145]12', '13 14 C:8001 12.60 -8.71 O 18.61 -10.84 C:6 12.51 -12.91 C:7 12.51 -11.51 C:3 17.39 -12.91 C:5 13.75 -13.63 C:4 16.15 -13.63 O 13.75 -9.44 O 16.15 -10.84 C:8 13.75 -10.84 C:2 17.39 -11.51 C:10 15.00 -12.91 C:9 15.00 -11.51 1 8 1 2 11 2 3 4 2 3 6 1 4 10 1 5 7 2 5 11 1 6 12 2 7 12 1 8 10 1 9 11 1 9 13 1 10 13 2 12 13 1', '13 14 C 12.60 -8.71 O 18.61 -10.84 C 12.51 -12.91 C 12.51 -11.51 C 17.39 -12.91 C 13.75 -13.63 C 16.15 -13.63 O 13.75 -9.44 O 16.15 -10.84 C 13.75 -10.84 C 17.39 -11.51 C 15.00 -12.91 C 15.00 -11.51 1 8 1 2 11 2 3 4 2 3 6 1 4 10 1 5 7 2 5 11 1 6 12 2 7 12 1 8 10 1 9 11 1 9 13 1 10 13 2 12 13 1', '13 14 C 12.60 -8.71 O 18.61 -10.84 C:124 12.51 -12.91 C:114 12.51 -11.51 C:117 17.39 -12.91 C:119 13.75 -13.63 C:143 16.15 -13.63 O 13.75 -9.44 O 16.15 -10.84 C:147 13.75 -10.84 C:159 17.39 -11.51 C:119 15.00 -12.91 C:145 15.00 -11.51 1 8 1 2 11 2 3 4 2 3 6 1 4 10 1 5 7 2 5 11 1 6 12 2 7 12 1 8 10 1 9 11 1 9 13 1 10 13 2 12 13 1', 'C10H8O3', 176.105, 'C+Cl', 'B8-2', 1522, '', 'B8-2', '1', 1, NULL, NULL),
(7730, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2o[c:9]1[cH:8][cH:7][cH:6][cH:5][c:10]1[c:4](O)[c:3]2Cl', 'O=c2oc1ccccc1c(O)c2Cl', 'O=[c:159]2o[c:151]1[cH:116][cH:133][cH:124][cH:123][c:116]1[c:161](O)[c:99]2Cl', '13 14 O 18.61 -9.02 O 16.19 -13.22 Cl 18.61 -11.82 C:7 12.55 -9.72 C:6 12.55 -11.12 C:8 13.77 -9.02 C:5 13.77 -11.82 O 16.19 -9.02 C:4 16.19 -11.82 C:3 17.40 -11.12 C:2 17.40 -9.72 C:9 14.98 -9.72 C:10 14.98 -11.12 1 11 2 2 9 1 3 10 1 4 5 2 4 6 1 5 7 1 6 12 2 7 13 2 8 11 1 8 12 1 9 10 2 9 13 1 10 11 1 12 13 1', '13 14 O 18.61 -9.02 O 16.19 -13.22 Cl 18.61 -11.82 C 12.55 -9.72 C 12.55 -11.12 C 13.77 -9.02 C 13.77 -11.82 O 16.19 -9.02 C 16.19 -11.82 C 17.40 -11.12 C 17.40 -9.72 C 14.98 -9.72 C 14.98 -11.12 1 11 2 2 9 1 3 10 1 4 5 2 4 6 1 5 7 1 6 12 2 7 13 2 8 11 1 8 12 1 9 10 2 9 13 1 10 11 1 12 13 1', '13 14 O 18.61 -9.02 O 16.19 -13.22 Cl 18.61 -11.82 C:133 12.55 -9.72 C:124 12.55 -11.12 C:116 13.77 -9.02 C:123 13.77 -11.82 O 16.19 -9.02 C:161 16.19 -11.82 C:99 17.40 -11.12 C:159 17.40 -9.72 C:151 14.98 -9.72 C:116 14.98 -11.12 1 11 2 2 9 1 3 10 1 4 5 2 4 6 1 5 7 1 6 12 2 7 13 2 8 11 1 8 12 1 9 10 2 9 13 1 10 11 1 12 13 1', 'C9H5ClO3', 196.547, 'D', 'C34-2', 1522, 'C34-2', '', '2', 1, NULL, NULL),
(7731, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2o[c:9]1[cH:8][cH:7][cH:6][cH:5][c:10]1[c:4](O)[c:3]2N(=O)=O', 'O=c2oc1ccccc1c(O)c2N(=O)=O', 'O=[c:156]2o[c:152]1[cH:117][cH:134][cH:126][cH:124][c:118]1[c:164](O)[c:121]2N(=O)=O', '15 16 O 17.99 -9.07 O 19.20 -11.17 O 17.98 -13.27 O 15.56 -13.27 C:7 11.92 -9.77 C:6 11.92 -11.17 C:8 13.14 -9.07 C:5 13.14 -11.87 O 15.56 -9.07 C:4 15.56 -11.87 C:3 16.77 -11.17 C:2 16.77 -9.77 C:9 14.35 -9.77 C:10 14.35 -11.17 N 17.99 -11.87 1 12 2 2 15 2 3 15 2 4 10 1 5 6 2 5 7 1 6 8 1 7 13 2 8 14 2 9 12 1 9 13 1 10 11 2 10 14 1 11 12 1 11 15 1 13 14 1', '15 16 O 17.99 -9.07 O 19.20 -11.17 O 17.98 -13.27 O 15.56 -13.27 C 11.92 -9.77 C 11.92 -11.17 C 13.14 -9.07 C 13.14 -11.87 O 15.56 -9.07 C 15.56 -11.87 C 16.77 -11.17 C 16.77 -9.77 C 14.35 -9.77 C 14.35 -11.17 N 17.99 -11.87 1 12 2 2 15 2 3 15 2 4 10 1 5 6 2 5 7 1 6 8 1 7 13 2 8 14 2 9 12 1 9 13 1 10 11 2 10 14 1 11 12 1 11 15 1 13 14 1', '15 16 O 17.99 -9.07 O 19.20 -11.17 O 17.98 -13.27 O 15.56 -13.27 C:134 11.92 -9.77 C:126 11.92 -11.17 C:117 13.14 -9.07 C:124 13.14 -11.87 O 15.56 -9.07 C:164 15.56 -11.87 C:121 16.77 -11.17 C:156 16.77 -9.77 C:152 14.35 -9.77 C:118 14.35 -11.17 N 17.99 -11.87 1 12 2 2 15 2 3 15 2 4 10 1 5 6 2 5 7 1 6 8 1 7 13 2 8 14 2 9 12 1 9 13 1 10 11 2 10 14 1 11 12 1 11 15 1 13 14 1', 'C9H5NO5', 207.1, 'D', 'C34-10', 1522, 'C34-10', '1', '2', 1, NULL, NULL),
(7732, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:3001][c:3]2[c:4](O)[c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1o[c:2]2=O', 'Cc2c(O)c1ccccc1oc2=O', '[CH3:9999][c:101]2[c:160](O)[c:116]1[cH:123][cH:124][cH:131][cH:116][c:152]1o[c:163]2=O', '13 14 C:3001 18.61 -11.82 O 18.61 -9.03 O 16.17 -13.22 C:7 12.54 -9.72 C:6 12.54 -11.12 C:8 13.76 -9.03 C:5 13.76 -11.82 O 16.17 -9.03 C:3 17.39 -11.12 C:4 16.17 -11.82 C:2 17.39 -9.72 C:9 14.97 -9.72 C:10 14.97 -11.12 1 9 1 2 11 2 3 10 1 4 5 2 4 6 1 5 7 1 6 12 2 7 13 2 8 11 1 8 12 1 9 10 2 9 11 1 10 13 1 12 13 1', '13 14 C 18.61 -11.82 O 18.61 -9.03 O 16.17 -13.22 C 12.54 -9.72 C 12.54 -11.12 C 13.76 -9.03 C 13.76 -11.82 O 16.17 -9.03 C 17.39 -11.12 C 16.17 -11.82 C 17.39 -9.72 C 14.97 -9.72 C 14.97 -11.12 1 9 1 2 11 2 3 10 1 4 5 2 4 6 1 5 7 1 6 12 2 7 13 2 8 11 1 8 12 1 9 10 2 9 11 1 10 13 1 12 13 1', '13 14 C 18.61 -11.82 O 18.61 -9.03 O 16.17 -13.22 C:131 12.54 -9.72 C:124 12.54 -11.12 C:116 13.76 -9.03 C:123 13.76 -11.82 O 16.17 -9.03 C:101 17.39 -11.12 C:160 16.17 -11.82 C:163 17.39 -9.72 C:152 14.97 -9.72 C:116 14.97 -11.12 1 9 1 2 11 2 3 10 1 4 5 2 4 6 1 5 7 1 6 12 2 7 13 2 8 11 1 8 12 1 9 10 2 9 11 1 10 13 1 12 13 1', 'C10H8O3', 176.105, 'D', 'C34-11', 1522, 'C34-11', '1', '2', 1, NULL, NULL),
(7733, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:3001]N([CH3:3002])[c:3]2[cH:4][c:10]1[cH:5][c:6](N(=O)=O)[cH:7][cH:8][c:9]1o[c:2]2=O', 'CN(C)c2cc1cc(N(=O)=O)ccc1oc2=O', '[CH3:9999]N([CH3:9999])[c:139]2[cH:114][c:122]1[cH:121][c:144](N(=O)=O)[cH:122][cH:117][c:153]1o[c:157]2=O', '17 18 C:3001 20.40 -11.13 C:3002 19.19 -13.23 O 19.18 -9.04 O 10.68 -11.12 O 11.89 -13.22 C:7 13.11 -9.73 C:8 14.33 -9.04 C:5 14.33 -11.83 C:4 16.74 -11.83 O 16.74 -9.04 C:6 13.11 -11.13 C:3 17.96 -11.13 C:2 17.96 -9.73 C:10 15.54 -11.13 C:9 15.54 -9.73 N 19.18 -11.83 N 11.89 -11.82 1 16 1 2 16 1 3 13 2 4 17 2 5 17 2 6 7 1 6 11 2 7 15 2 8 11 1 8 14 2 9 12 2 9 14 1 10 13 1 10 15 1 11 17 1 12 13 1 12 16 1 14 15 1', '17 18 C 20.40 -11.13 C 19.19 -13.23 O 19.18 -9.04 O 10.68 -11.12 O 11.89 -13.22 C 13.11 -9.73 C 14.33 -9.04 C 14.33 -11.83 C 16.74 -11.83 O 16.74 -9.04 C 13.11 -11.13 C 17.96 -11.13 C 17.96 -9.73 C 15.54 -11.13 C 15.54 -9.73 N 19.18 -11.83 N 11.89 -11.82 1 16 1 2 16 1 3 13 2 4 17 2 5 17 2 6 7 1 6 11 2 7 15 2 8 11 1 8 14 2 9 12 2 9 14 1 10 13 1 10 15 1 11 17 1 12 13 1 12 16 1 14 15 1', '17 18 C 20.40 -11.13 C 19.19 -13.23 O 19.18 -9.04 O 10.68 -11.12 O 11.89 -13.22 C:122 13.11 -9.73 C:117 14.33 -9.04 C:121 14.33 -11.83 C:114 16.74 -11.83 O 16.74 -9.04 C:144 13.11 -11.13 C:139 17.96 -11.13 C:157 17.96 -9.73 C:122 15.54 -11.13 C:153 15.54 -9.73 N 19.18 -11.83 N 11.89 -11.82 1 16 1 2 16 1 3 13 2 4 17 2 5 17 2 6 7 1 6 11 2 7 15 2 8 11 1 8 14 2 9 12 2 9 14 1 10 13 1 10 15 1 11 17 1 12 13 1 12 16 1 14 15 1', 'C11H10N2O4', 234.129, 'C', 'C36-2', 1522, 'C36-2', '1', '2', 1, NULL, NULL),
(7734, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:3001]N([CH3:3002])[c:3]2[cH:4][c:10]1[cH:5][cH:6][c:7](Br)[cH:8][c:9]1o[c:2]2=O', 'CN(C)c2cc1ccc(Br)cc1oc2=O', '[CH3:9999]N([CH3:9999])[c:138]2[cH:114][c:117]1[cH:128][cH:129][c:123](Br)[cH:117][c:148]1o[c:158]2=O', '15 16 C:3001 19.85 -11.13 C:3002 18.64 -13.23 O 18.63 -9.04 Br 11.34 -9.03 C:6 12.55 -11.13 C:5 13.77 -11.83 C:8 13.77 -9.04 C:4 16.19 -11.83 O 16.19 -9.04 C:7 12.55 -9.73 C:3 17.41 -11.13 C:2 17.41 -9.73 C:10 14.98 -11.13 C:9 14.98 -9.73 N 18.63 -11.83 1 15 1 2 15 1 3 12 2 4 10 1 5 6 1 5 10 2 6 13 2 7 10 1 7 14 2 8 11 2 8 13 1 9 12 1 9 14 1 11 12 1 11 15 1 13 14 1', '15 16 C 19.85 -11.13 C 18.64 -13.23 O 18.63 -9.04 Br 11.34 -9.03 C 12.55 -11.13 C 13.77 -11.83 C 13.77 -9.04 C 16.19 -11.83 O 16.19 -9.04 C 12.55 -9.73 C 17.41 -11.13 C 17.41 -9.73 C 14.98 -11.13 C 14.98 -9.73 N 18.63 -11.83 1 15 1 2 15 1 3 12 2 4 10 1 5 6 1 5 10 2 6 13 2 7 10 1 7 14 2 8 11 2 8 13 1 9 12 1 9 14 1 11 12 1 11 15 1 13 14 1', '15 16 C 19.85 -11.13 C 18.64 -13.23 O 18.63 -9.04 Br 11.34 -9.03 C:129 12.55 -11.13 C:128 13.77 -11.83 C:117 13.77 -9.04 C:114 16.19 -11.83 O 16.19 -9.04 C:123 12.55 -9.73 C:138 17.41 -11.13 C:158 17.41 -9.73 C:117 14.98 -11.13 C:148 14.98 -9.73 N 18.63 -11.83 1 15 1 2 15 1 3 12 2 4 10 1 5 6 1 5 10 2 6 13 2 7 10 1 7 14 2 8 11 2 8 13 1 9 12 1 9 14 1 11 12 1 11 15 1 13 14 1', 'C11H10BrNO2', 268.027, 'C', 'C37-1', 1522, 'C37-1', '1', '2', 1, NULL, NULL),
(7735, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:6][cH:5][c:10]1[cH:4][c:3](N([CH3:3001])[CH3:3002])[c:2](=O)o[c:9]1[cH:8]2', 'COc2ccc1cc(N(C)C)c(=O)oc1c2', '[CH3:9999]O[c:160]2[cH:112][cH:127][c:114]1[cH:119][c:136](N([CH3:9999])[CH3:9999])[c:159](=O)o[c:151]1[cH:100]2', '16 17 C:7001 10.69 -9.74 C:3001 20.42 -11.13 C:3002 19.21 -13.23 O 19.20 -9.05 C:6 13.11 -11.13 C:5 14.33 -11.83 C:8 14.33 -9.05 C:4 16.75 -11.83 O 11.90 -9.04 O 16.75 -9.05 C:7 13.11 -9.74 C:3 17.98 -11.13 C:2 17.98 -9.74 C:10 15.54 -11.13 C:9 15.54 -9.74 N 19.20 -11.83 1 9 1 2 16 1 3 16 1 4 13 2 5 6 1 5 11 2 6 14 2 7 11 1 7 15 2 8 12 2 8 14 1 9 11 1 10 13 1 10 15 1 12 13 1 12 16 1 14 15 1', '16 17 C 10.69 -9.74 C 20.42 -11.13 C 19.21 -13.23 O 19.20 -9.05 C 13.11 -11.13 C 14.33 -11.83 C 14.33 -9.05 C 16.75 -11.83 O 11.90 -9.04 O 16.75 -9.05 C 13.11 -9.74 C 17.98 -11.13 C 17.98 -9.74 C 15.54 -11.13 C 15.54 -9.74 N 19.20 -11.83 1 9 1 2 16 1 3 16 1 4 13 2 5 6 1 5 11 2 6 14 2 7 11 1 7 15 2 8 12 2 8 14 1 9 11 1 10 13 1 10 15 1 12 13 1 12 16 1 14 15 1', '16 17 C 10.69 -9.74 C 20.42 -11.13 C 19.21 -13.23 O 19.20 -9.05 C:112 13.11 -11.13 C:127 14.33 -11.83 C:100 14.33 -9.05 C:119 16.75 -11.83 O 11.90 -9.04 O 16.75 -9.05 C:160 13.11 -9.74 C:136 17.98 -11.13 C:159 17.98 -9.74 C:114 15.54 -11.13 C:151 15.54 -9.74 N 19.20 -11.83 1 9 1 2 16 1 3 16 1 4 13 2 5 6 1 5 11 2 6 14 2 7 11 1 7 15 2 8 12 2 8 14 1 9 11 1 10 13 1 10 15 1 12 13 1 12 16 1 14 15 1', 'C12H13NO3', 219.133, 'C', 'C37-2', 1522, 'C37-2', '1', '2', 1, NULL, NULL),
(7736, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:8001]O[c:8]1[cH:7][cH:6][cH:5][c:10]2[cH:4][c:3](N([CH3:3001])[CH3:3002])[c:2](=O)o[c:9]12', 'COc1cccc2cc(N(C)C)c(=O)oc12', '[CH3:9999]O[c:146]1[cH:109][cH:124][cH:117][c:121]2[cH:117][c:138](N([CH3:9999])[CH3:9999])[c:158](=O)o[c:139]12', '16 17 C:8001 11.93 -8.00 C:3001 19.24 -12.19 C:3002 18.03 -14.29 O 18.02 -10.12 C:6 11.93 -12.19 C:7 11.93 -10.80 C:5 13.15 -12.89 C:4 15.57 -12.89 O 13.15 -8.71 O 15.57 -10.12 C:8 13.15 -10.12 C:3 16.80 -12.19 C:2 16.80 -10.80 C:10 14.36 -12.19 C:9 14.36 -10.80 N 18.03 -12.89 1 9 1 2 16 1 3 16 1 4 13 2 5 6 2 5 7 1 6 11 1 7 14 2 8 12 2 8 14 1 9 11 1 10 13 1 10 15 1 11 15 2 12 13 1 12 16 1 14 15 1', '16 17 C 11.93 -8.00 C 19.24 -12.19 C 18.03 -14.29 O 18.02 -10.12 C 11.93 -12.19 C 11.93 -10.80 C 13.15 -12.89 C 15.57 -12.89 O 13.15 -8.71 O 15.57 -10.12 C 13.15 -10.12 C 16.80 -12.19 C 16.80 -10.80 C 14.36 -12.19 C 14.36 -10.80 N 18.03 -12.89 1 9 1 2 16 1 3 16 1 4 13 2 5 6 2 5 7 1 6 11 1 7 14 2 8 12 2 8 14 1 9 11 1 10 13 1 10 15 1 11 15 2 12 13 1 12 16 1 14 15 1', '16 17 C 11.93 -8.00 C 19.24 -12.19 C 18.03 -14.29 O 18.02 -10.12 C:124 11.93 -12.19 C:109 11.93 -10.80 C:117 13.15 -12.89 C:117 15.57 -12.89 O 13.15 -8.71 O 15.57 -10.12 C:146 13.15 -10.12 C:138 16.80 -12.19 C:158 16.80 -10.80 C:121 14.36 -12.19 C:139 14.36 -10.80 N 18.03 -12.89 1 9 1 2 16 1 3 16 1 4 13 2 5 6 2 5 7 1 6 11 1 7 14 2 8 12 2 8 14 1 9 11 1 10 13 1 10 15 1 11 15 2 12 13 1 12 16 1 14 15 1', 'C12H13NO3', 219.133, 'C', 'C38-1', 1522, 'C38-1', '1', '2', 1, NULL, NULL),
(7737, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:5001][c:5]1[cH:6][cH:7][cH:8][c:9]2o[c:2](=O)[cH:3][c:4](O)[c:10]12', 'Cc1cccc2oc(=O)cc(O)c12', '[CH3:9999][c:137]1[cH:127][cH:132][cH:115][c:155]2o[c:162](=O)[cH:91][c:169](O)[c:114]12', '13 14 C:5001 13.78 -13.24 O 18.64 -9.06 O 16.18 -13.24 C:7 12.54 -9.74 C:6 12.54 -11.14 C:8 13.77 -9.06 C:3 17.43 -11.14 O 16.20 -9.06 C:5 13.78 -11.84 C:4 16.18 -11.84 C:2 17.43 -9.74 C:9 14.99 -9.74 C:10 14.99 -11.14 1 9 1 2 11 2 3 10 1 4 5 2 4 6 1 5 9 1 6 12 2 7 10 2 7 11 1 8 11 1 8 12 1 9 13 2 10 13 1 12 13 1', '13 14 C 13.78 -13.24 O 18.64 -9.06 O 16.18 -13.24 C 12.54 -9.74 C 12.54 -11.14 C 13.77 -9.06 C 17.43 -11.14 O 16.20 -9.06 C 13.78 -11.84 C 16.18 -11.84 C 17.43 -9.74 C 14.99 -9.74 C 14.99 -11.14 1 9 1 2 11 2 3 10 1 4 5 2 4 6 1 5 9 1 6 12 2 7 10 2 7 11 1 8 11 1 8 12 1 9 13 2 10 13 1 12 13 1', '13 14 C 13.78 -13.24 O 18.64 -9.06 O 16.18 -13.24 C:132 12.54 -9.74 C:127 12.54 -11.14 C:115 13.77 -9.06 C:91 17.43 -11.14 O 16.20 -9.06 C:137 13.78 -11.84 C:169 16.18 -11.84 C:162 17.43 -9.74 C:155 14.99 -9.74 C:114 14.99 -11.14 1 9 1 2 11 2 3 10 1 4 5 2 4 6 1 5 9 1 6 12 2 7 10 2 7 11 1 8 11 1 8 12 1 9 13 2 10 13 1 12 13 1', 'C10H8O3', 176.105, 'D', 'C45-1', 1522, 'C45-1', '1', '2', 1, NULL, NULL),
(7738, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:6001][c:6]2[cH:7][cH:8][c:9]1o[c:2](=O)[cH:3][c:4](O)[c:10]1[cH:5]2', 'Cc2ccc1oc(=O)cc(O)c1c2', '[CH3:9999][c:133]2[cH:133][cH:116][c:152]1o[c:162](=O)[cH:91][c:166](O)[c:116]1[cH:123]2', '13 14 C:6001 11.92 -11.82 O 19.23 -9.05 O 16.77 -13.23 C:7 13.14 -9.73 C:8 14.38 -9.05 C:3 18.02 -11.13 C:5 14.38 -11.83 O 16.77 -9.05 C:6 13.14 -11.13 C:4 16.77 -11.83 C:2 18.02 -9.73 C:9 15.59 -9.73 C:10 15.59 -11.13 1 9 1 2 11 2 3 10 1 4 5 1 4 9 2 5 12 2 6 10 2 6 11 1 7 9 1 7 13 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C 11.92 -11.82 O 19.23 -9.05 O 16.77 -13.23 C 13.14 -9.73 C 14.38 -9.05 C 18.02 -11.13 C 14.38 -11.83 O 16.77 -9.05 C 13.14 -11.13 C 16.77 -11.83 C 18.02 -9.73 C 15.59 -9.73 C 15.59 -11.13 1 9 1 2 11 2 3 10 1 4 5 1 4 9 2 5 12 2 6 10 2 6 11 1 7 9 1 7 13 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C 11.92 -11.82 O 19.23 -9.05 O 16.77 -13.23 C:133 13.14 -9.73 C:116 14.38 -9.05 C:91 18.02 -11.13 C:123 14.38 -11.83 O 16.77 -9.05 C:133 13.14 -11.13 C:166 16.77 -11.83 C:162 18.02 -9.73 C:152 15.59 -9.73 C:116 15.59 -11.13 1 9 1 2 11 2 3 10 1 4 5 1 4 9 2 5 12 2 6 10 2 6 11 1 7 9 1 7 13 2 8 11 1 8 12 1 10 13 1 12 13 1', 'C10H8O3', 176.105, '', 'C46-1', 1522, 'C46-1', '1', '2', 1, NULL, NULL),
(7739, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:4001]O[c:4]1[cH:3][c:2](=O)o[c:9]2[cH:8][cH:7][c:6]([CH3:6001])[cH:5][c:10]12', 'COc1cc(=O)oc2ccc(C)cc12', '[CH3:9999]O[c:166]1[cH:90][c:163](=O)o[c:152]2[cH:116][cH:133][c:134]([CH3:9999])[cH:123][c:115]12', '14 15 C:4001 15.53 -13.58 C:6001 11.90 -11.47 O 19.21 -8.71 C:7 13.12 -9.39 C:8 14.36 -8.71 C:3 18.00 -10.79 C:5 14.36 -11.48 O 16.75 -12.88 O 16.75 -8.71 C:6 13.12 -10.79 C:4 16.75 -11.48 C:2 18.00 -9.39 C:9 15.57 -9.39 C:10 15.57 -10.79 1 8 1 2 10 1 3 12 2 4 5 1 4 10 2 5 13 2 6 11 2 6 12 1 7 10 1 7 14 2 8 11 1 9 12 1 9 13 1 11 14 1 13 14 1', '14 15 C 15.53 -13.58 C 11.90 -11.47 O 19.21 -8.71 C 13.12 -9.39 C 14.36 -8.71 C 18.00 -10.79 C 14.36 -11.48 O 16.75 -12.88 O 16.75 -8.71 C 13.12 -10.79 C 16.75 -11.48 C 18.00 -9.39 C 15.57 -9.39 C 15.57 -10.79 1 8 1 2 10 1 3 12 2 4 5 1 4 10 2 5 13 2 6 11 2 6 12 1 7 10 1 7 14 2 8 11 1 9 12 1 9 13 1 11 14 1 13 14 1', '14 15 C 15.53 -13.58 C 11.90 -11.47 O 19.21 -8.71 C:133 13.12 -9.39 C:116 14.36 -8.71 C:90 18.00 -10.79 C:123 14.36 -11.48 O 16.75 -12.88 O 16.75 -8.71 C:134 13.12 -10.79 C:166 16.75 -11.48 C:163 18.00 -9.39 C:152 15.57 -9.39 C:115 15.57 -10.79 1 8 1 2 10 1 3 12 2 4 5 1 4 10 2 5 13 2 6 11 2 6 12 1 7 10 1 7 14 2 8 11 1 9 12 1 9 13 1 11 14 1 13 14 1', 'C11H10O3', 190.116, 'C', 'C46-2', 1522, 'C46-2', '1', '2', 1, NULL, NULL),
(7740, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:4002][CH2:4001]O[c:4]1[cH:3][c:2](=O)o[c:9]2[cH:8][cH:7][c:6]([CH3:6001])[cH:5][c:10]12', 'CCOc1cc(=O)oc2ccc(C)cc12', '[CH3:9999][CH2:9999]O[c:166]1[cH:90][c:163](=O)o[c:153]2[cH:117][cH:134][c:124]([CH3:9999])[cH:123][c:116]12', '15 16 C:4002 15.59 -14.28 C:6001 11.93 -10.78 O 19.25 -8.01 C:7 13.15 -8.69 C:8 14.39 -8.01 C:3 18.04 -10.09 C:5 14.39 -10.79 C:4001 15.59 -12.88 O 16.79 -12.18 O 16.79 -8.01 C:6 13.15 -10.09 C:4 16.79 -10.79 C:2 18.04 -8.69 C:9 15.59 -8.69 C:10 15.59 -10.09 1 8 1 2 11 1 3 13 2 4 5 1 4 11 2 5 14 2 6 12 2 6 13 1 7 11 1 7 15 2 8 9 1 9 12 1 10 13 1 10 14 1 12 15 1 14 15 1', '15 16 C 15.59 -14.28 C 11.93 -10.78 O 19.25 -8.01 C 13.15 -8.69 C 14.39 -8.01 C 18.04 -10.09 C 14.39 -10.79 C 15.59 -12.88 O 16.79 -12.18 O 16.79 -8.01 C 13.15 -10.09 C 16.79 -10.79 C 18.04 -8.69 C 15.59 -8.69 C 15.59 -10.09 1 8 1 2 11 1 3 13 2 4 5 1 4 11 2 5 14 2 6 12 2 6 13 1 7 11 1 7 15 2 8 9 1 9 12 1 10 13 1 10 14 1 12 15 1 14 15 1', '15 16 C 15.59 -14.28 C 11.93 -10.78 O 19.25 -8.01 C:134 13.15 -8.69 C:117 14.39 -8.01 C:90 18.04 -10.09 C:123 14.39 -10.79 C 15.59 -12.88 O 16.79 -12.18 O 16.79 -8.01 C:124 13.15 -10.09 C:166 16.79 -10.79 C:163 18.04 -8.69 C:153 15.59 -8.69 C:116 15.59 -10.09 1 8 1 2 11 1 3 13 2 4 5 1 4 11 2 5 14 2 6 12 2 6 13 1 7 11 1 7 15 2 8 9 1 9 12 1 10 13 1 10 14 1 12 15 1 14 15 1', 'C12H12O3', 204.127, 'C', 'C46-3', 1522, 'C46-3', '1', '2', 1, NULL, NULL),
(7741, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:4001][c:4]1[cH:3][c:2](=O)o[c:9]2[cH:8][cH:7][c:6](Br)[cH:5][c:10]12', 'Cc1cc(=O)oc2ccc(Br)cc12', '[CH3:9999][c:154]1[cH:115][c:163](=O)o[c:152]2[cH:119][cH:135][c:122](Br)[cH:127][c:118]12', '13 14 C:4001 16.78 -13.24 O 19.24 -9.07 Br 11.92 -11.84 C:7 13.14 -9.75 C:8 14.38 -9.07 C:3 18.03 -11.15 C:5 14.38 -11.84 O 16.78 -9.07 C:6 13.14 -11.15 C:4 16.78 -11.84 C:2 18.03 -9.75 C:9 15.58 -9.75 C:10 15.58 -11.15 1 10 1 2 11 2 3 9 1 4 5 1 4 9 2 5 12 2 6 10 2 6 11 1 7 9 1 7 13 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C 16.78 -13.24 O 19.24 -9.07 Br 11.92 -11.84 C 13.14 -9.75 C 14.38 -9.07 C 18.03 -11.15 C 14.38 -11.84 O 16.78 -9.07 C 13.14 -11.15 C 16.78 -11.84 C 18.03 -9.75 C 15.58 -9.75 C 15.58 -11.15 1 10 1 2 11 2 3 9 1 4 5 1 4 9 2 5 12 2 6 10 2 6 11 1 7 9 1 7 13 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C 16.78 -13.24 O 19.24 -9.07 Br 11.92 -11.84 C:135 13.14 -9.75 C:119 14.38 -9.07 C:115 18.03 -11.15 C:127 14.38 -11.84 O 16.78 -9.07 C:122 13.14 -11.15 C:154 16.78 -11.84 C:163 18.03 -9.75 C:152 15.58 -9.75 C:118 15.58 -11.15 1 10 1 2 11 2 3 9 1 4 5 1 4 9 2 5 12 2 6 10 2 6 11 1 7 9 1 7 13 2 8 11 1 8 12 1 10 13 1 12 13 1', 'C10H7BrO2', 239.01, 'C+TFA', 'C46-6', 1522, 'C46-6', '1', '2', 1, NULL, NULL),
(7742, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:4001][c:4]1[cH:3][c:2](=O)o[c:9]2[cH:8][cH:7][c:6](Cl)[cH:5][c:10]12', 'Cc1cc(=O)oc2ccc(Cl)cc12', '[CH3:9999][c:151]1[cH:116][c:160](=O)o[c:152]2[cH:118][cH:132][c:130](Cl)[cH:124][c:121]12', '13 14 C:4001 16.78 -13.24 O 19.24 -9.07 Cl 11.92 -11.84 C:7 13.14 -9.75 C:8 14.38 -9.07 C:3 18.03 -11.15 C:5 14.38 -11.84 O 16.78 -9.07 C:6 13.14 -11.15 C:4 16.78 -11.84 C:2 18.03 -9.75 C:9 15.58 -9.75 C:10 15.58 -11.15 1 10 1 2 11 2 3 9 1 4 5 1 4 9 2 5 12 2 6 10 2 6 11 1 7 9 1 7 13 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C 16.78 -13.24 O 19.24 -9.07 Cl 11.92 -11.84 C 13.14 -9.75 C 14.38 -9.07 C 18.03 -11.15 C 14.38 -11.84 O 16.78 -9.07 C 13.14 -11.15 C 16.78 -11.84 C 18.03 -9.75 C 15.58 -9.75 C 15.58 -11.15 1 10 1 2 11 2 3 9 1 4 5 1 4 9 2 5 12 2 6 10 2 6 11 1 7 9 1 7 13 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C 16.78 -13.24 O 19.24 -9.07 Cl 11.92 -11.84 C:132 13.14 -9.75 C:118 14.38 -9.07 C:116 18.03 -11.15 C:124 14.38 -11.84 O 16.78 -9.07 C:130 13.14 -11.15 C:151 16.78 -11.84 C:160 18.03 -9.75 C:152 15.58 -9.75 C:121 15.58 -11.15 1 10 1 2 11 2 3 9 1 4 5 1 4 9 2 5 12 2 6 10 2 6 11 1 7 9 1 7 13 2 8 11 1 8 12 1 10 13 1 12 13 1', 'C10H7ClO2', 194.559, 'C', 'C46-7', 1522, 'C46-7', '1', '2', 1, NULL, NULL),
(7743, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:6][cH:5][c:10]1[c:4](O)[cH:3][c:2](=O)o[c:9]1[cH:8]2', 'COc2ccc1c(O)cc(=O)oc1c2', '[CH3:9999]O[c:163]2[cH:112][cH:124][c:109]1[c:166](O)[cH:89][c:162](=O)o[c:156]1[cH:101]2', '14 15 C:7001 11.31 -9.71 O 19.82 -9.04 O 17.37 -13.22 C:6 13.72 -11.13 C:5 14.97 -11.82 C:3 18.61 -11.13 C:8 14.97 -9.04 O 12.51 -9.03 O 17.37 -9.04 C:7 13.72 -9.71 C:4 17.37 -11.82 C:2 18.61 -9.72 C:9 16.17 -9.71 C:10 16.17 -11.13 1 8 1 2 12 2 3 11 1 4 5 1 4 10 2 5 14 2 6 11 2 6 12 1 7 10 1 7 13 2 8 10 1 9 12 1 9 13 1 11 14 1 13 14 1', '14 15 C 11.31 -9.71 O 19.82 -9.04 O 17.37 -13.22 C 13.72 -11.13 C 14.97 -11.82 C 18.61 -11.13 C 14.97 -9.04 O 12.51 -9.03 O 17.37 -9.04 C 13.72 -9.71 C 17.37 -11.82 C 18.61 -9.72 C 16.17 -9.71 C 16.17 -11.13 1 8 1 2 12 2 3 11 1 4 5 1 4 10 2 5 14 2 6 11 2 6 12 1 7 10 1 7 13 2 8 10 1 9 12 1 9 13 1 11 14 1 13 14 1', '14 15 C 11.31 -9.71 O 19.82 -9.04 O 17.37 -13.22 C:112 13.72 -11.13 C:124 14.97 -11.82 C:89 18.61 -11.13 C:101 14.97 -9.04 O 12.51 -9.03 O 17.37 -9.04 C:163 13.72 -9.71 C:166 17.37 -11.82 C:162 18.61 -9.72 C:156 16.17 -9.71 C:109 16.17 -11.13 1 8 1 2 12 2 3 11 1 4 5 1 4 10 2 5 14 2 6 11 2 6 12 1 7 10 1 7 13 2 8 10 1 9 12 1 9 13 1 11 14 1 13 14 1', 'C10H8O4', 192.105, 'D', 'C47-1', 1522, 'C47-1', '1', '2', 1, NULL, NULL),
(7744, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7004][CH2:7003]N([CH2:7001][CH3:7002])[c:7]2[cH:6][cH:5][c:10]1[c:4](N([CH2:4003][CH3:4004])[CH2:4001][CH3:4002])[cH:3][c:2](=O)o[c:9]1[cH:8]2', 'CCN(CC)c2ccc1c(N(CC)CC)cc(=O)oc1c2', '[CH3:9999][CH2:9999]N([CH2:9999][CH3:9999])[c:150]2[cH:108][cH:126][c:105]1[c:160](N([CH2:9999][CH3:9999])[CH2:9999][CH3:9999])[cH:90][c:164](=O)o[c:157]1[cH:98]2', '21 22 C:7004 11.92 -6.97 C:7002 10.71 -9.07 C:4004 19.20 -15.37 C:4002 16.77 -15.37 O 20.41 -9.07 C:6 14.34 -11.17 C:5 15.56 -11.87 C:3 19.20 -11.17 C:8 15.56 -9.07 C:7003 13.13 -7.68 C:7001 11.92 -9.77 C:4003 19.20 -13.97 C:4001 16.77 -13.97 O 17.98 -9.07 C:7 14.34 -9.77 C:4 17.98 -11.87 C:2 19.20 -9.77 C:9 16.77 -9.77 C:10 16.77 -11.17 N 13.13 -9.07 N 17.98 -13.27 1 10 1 2 11 1 3 12 1 4 13 1 5 17 2 6 7 1 6 15 2 7 19 2 8 16 2 8 17 1 9 15 1 9 18 2 10 20 1 11 20 1 12 21 1 13 21 1 14 17 1 14 18 1 15 20 1 16 19 1 16 21 1 18 19 1', '21 22 C 11.92 -6.97 C 10.71 -9.07 C 19.20 -15.37 C 16.77 -15.37 O 20.41 -9.07 C 14.34 -11.17 C 15.56 -11.87 C 19.20 -11.17 C 15.56 -9.07 C 13.13 -7.68 C 11.92 -9.77 C 19.20 -13.97 C 16.77 -13.97 O 17.98 -9.07 C 14.34 -9.77 C 17.98 -11.87 C 19.20 -9.77 C 16.77 -9.77 C 16.77 -11.17 N 13.13 -9.07 N 17.98 -13.27 1 10 1 2 11 1 3 12 1 4 13 1 5 17 2 6 7 1 6 15 2 7 19 2 8 16 2 8 17 1 9 15 1 9 18 2 10 20 1 11 20 1 12 21 1 13 21 1 14 17 1 14 18 1 15 20 1 16 19 1 16 21 1 18 19 1', '21 22 C 11.92 -6.97 C 10.71 -9.07 C 19.20 -15.37 C 16.77 -15.37 O 20.41 -9.07 C:108 14.34 -11.17 C:126 15.56 -11.87 C:90 19.20 -11.17 C:98 15.56 -9.07 C 13.13 -7.68 C 11.92 -9.77 C 19.20 -13.97 C 16.77 -13.97 O 17.98 -9.07 C:150 14.34 -9.77 C:160 17.98 -11.87 C:164 19.20 -9.77 C:157 16.77 -9.77 C:105 16.77 -11.17 N 13.13 -9.07 N 17.98 -13.27 1 10 1 2 11 1 3 12 1 4 13 1 5 17 2 6 7 1 6 15 2 7 19 2 8 16 2 8 17 1 9 15 1 9 18 2 10 20 1 11 20 1 12 21 1 13 21 1 14 17 1 14 18 1 15 20 1 16 19 1 16 21 1 18 19 1', 'C17H24N2O2', 288.194, 'C', 'C47-3', 1522, 'C47-3', '1', '2', 1, NULL, NULL),
(7745, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:6][cH:5][c:10]1[c:4]([CH3:4001])[cH:3][c:2](=O)o[c:9]1[cH:8]2', 'COc2ccc1c(C)cc(=O)oc1c2', '[CH3:9999]O[c:162]2[cH:112][cH:125][c:113]1[c:153]([CH3:9999])[cH:112][c:161](=O)o[c:155]1[cH:101]2', '14 15 C:7001 11.35 -9.76 C:4001 17.40 -13.27 O 19.83 -9.07 C:6 13.76 -11.17 C:5 14.98 -11.87 C:3 18.61 -11.17 C:8 14.98 -9.07 O 12.56 -9.06 O 17.40 -9.07 C:7 13.76 -9.76 C:4 17.40 -11.87 C:2 18.61 -9.77 C:9 16.19 -9.76 C:10 16.19 -11.17 1 8 1 2 11 1 3 12 2 4 5 1 4 10 2 5 14 2 6 11 2 6 12 1 7 10 1 7 13 2 8 10 1 9 12 1 9 13 1 11 14 1 13 14 1', '14 15 C 11.35 -9.76 C 17.40 -13.27 O 19.83 -9.07 C 13.76 -11.17 C 14.98 -11.87 C 18.61 -11.17 C 14.98 -9.07 O 12.56 -9.06 O 17.40 -9.07 C 13.76 -9.76 C 17.40 -11.87 C 18.61 -9.77 C 16.19 -9.76 C 16.19 -11.17 1 8 1 2 11 1 3 12 2 4 5 1 4 10 2 5 14 2 6 11 2 6 12 1 7 10 1 7 13 2 8 10 1 9 12 1 9 13 1 11 14 1 13 14 1', '14 15 C 11.35 -9.76 C 17.40 -13.27 O 19.83 -9.07 C:112 13.76 -11.17 C:125 14.98 -11.87 C:112 18.61 -11.17 C:101 14.98 -9.07 O 12.56 -9.06 O 17.40 -9.07 C:162 13.76 -9.76 C:153 17.40 -11.87 C:161 18.61 -9.77 C:155 16.19 -9.76 C:113 16.19 -11.17 1 8 1 2 11 1 3 12 2 4 5 1 4 10 2 5 14 2 6 11 2 6 12 1 7 10 1 7 13 2 8 10 1 9 12 1 9 13 1 11 14 1 13 14 1', 'C11H10O3', 190.116, 'C', 'C47-7', 1522, 'C47-7', '1', '2', 1, NULL, NULL),
(7746, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7002][C:7001](=O)O[c:7]2[cH:6][cH:5][c:10]1[c:4]([CH3:4001])[cH:3][c:2](=O)o[c:9]1[cH:8]2', 'CC(=O)Oc2ccc1c(C)cc(=O)oc1c2', '[CH3:9999][C:9999](=O)O[c:154]2[cH:118][cH:125][c:115]1[c:152]([CH3:9999])[cH:118][c:160](=O)o[c:153]1[cH:110]2', '16 17 C:7002 10.73 -9.05 C:4001 18.00 -13.26 O 11.93 -11.15 O 20.42 -9.07 C:6 14.37 -11.15 C:5 15.58 -11.85 C:3 19.21 -11.15 C:8 15.58 -9.05 O 13.14 -9.05 O 18.00 -9.05 C:7001 11.93 -9.75 C:7 14.37 -9.75 C:4 18.00 -11.85 C:2 19.21 -9.75 C:9 16.79 -9.75 C:10 16.79 -11.15 1 11 1 2 13 1 3 11 2 4 14 2 5 6 1 5 12 2 6 16 2 7 13 2 7 14 1 8 12 1 8 15 2 9 11 1 9 12 1 10 14 1 10 15 1 13 16 1 15 16 1', '16 17 C 10.73 -9.05 C 18.00 -13.26 O 11.93 -11.15 O 20.42 -9.07 C 14.37 -11.15 C 15.58 -11.85 C 19.21 -11.15 C 15.58 -9.05 O 13.14 -9.05 O 18.00 -9.05 C 11.93 -9.75 C 14.37 -9.75 C 18.00 -11.85 C 19.21 -9.75 C 16.79 -9.75 C 16.79 -11.15 1 11 1 2 13 1 3 11 2 4 14 2 5 6 1 5 12 2 6 16 2 7 13 2 7 14 1 8 12 1 8 15 2 9 11 1 9 12 1 10 14 1 10 15 1 13 16 1 15 16 1', '16 17 C 10.73 -9.05 C 18.00 -13.26 O 11.93 -11.15 O 20.42 -9.07 C:118 14.37 -11.15 C:125 15.58 -11.85 C:118 19.21 -11.15 C:110 15.58 -9.05 O 13.14 -9.05 O 18.00 -9.05 C 11.93 -9.75 C:154 14.37 -9.75 C:152 18.00 -11.85 C:160 19.21 -9.75 C:153 16.79 -9.75 C:115 16.79 -11.15 1 11 1 2 13 1 3 11 2 4 14 2 5 6 1 5 12 2 6 16 2 7 13 2 7 14 1 8 12 1 8 15 2 9 11 1 9 12 1 10 14 1 10 15 1 13 16 1 15 16 1', 'C12H10O4', 218.126, 'C', 'C47-8', 1522, 'C47-8', '1', '2', 1, NULL, NULL),
(7747, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:4001][c:4]1[cH:3][c:2](=O)o[c:9]2[cH:8][c:7](N)[cH:6][cH:5][c:10]12', 'Cc1cc(=O)oc2cc(N)ccc12', '[CH3:9999][c:152]1[cH:108][c:160](=O)o[c:155]2[cH:99][c:151](N)[cH:111][cH:125][c:110]12', '13 14 C:4001 16.81 -13.26 N 11.96 -9.04 O 19.23 -9.04 C:6 13.19 -11.14 C:5 14.39 -11.84 C:3 18.02 -11.14 C:8 14.39 -9.04 O 16.81 -9.04 C:7 13.19 -9.74 C:4 16.81 -11.84 C:2 18.02 -9.74 C:9 15.60 -9.74 C:10 15.60 -11.14 1 10 1 2 9 1 3 11 2 4 5 1 4 9 2 5 13 2 6 10 2 6 11 1 7 9 1 7 12 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C 16.81 -13.26 N 11.96 -9.04 O 19.23 -9.04 C 13.19 -11.14 C 14.39 -11.84 C 18.02 -11.14 C 14.39 -9.04 O 16.81 -9.04 C 13.19 -9.74 C 16.81 -11.84 C 18.02 -9.74 C 15.60 -9.74 C 15.60 -11.14 1 10 1 2 9 1 3 11 2 4 5 1 4 9 2 5 13 2 6 10 2 6 11 1 7 9 1 7 12 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C 16.81 -13.26 N 11.96 -9.04 O 19.23 -9.04 C:111 13.19 -11.14 C:125 14.39 -11.84 C:108 18.02 -11.14 C:99 14.39 -9.04 O 16.81 -9.04 C:151 13.19 -9.74 C:152 16.81 -11.84 C:160 18.02 -9.74 C:155 15.60 -9.74 C:110 15.60 -11.14 1 10 1 2 9 1 3 11 2 4 5 1 4 9 2 5 13 2 6 10 2 6 11 1 7 9 1 7 12 2 8 11 1 8 12 1 10 13 1 12 13 1', 'C10H9NO2', 175.113, 'C+CCl', 'C47-11', 1522, 'C47-11', '1', '2', 1, NULL, NULL),
(7748, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][c:4]([C:4001](F)(F)F)[c:10]1[cH:5][cH:6][c:7](O)[cH:8][c:9]1o2', 'O=c2cc(C(F)(F)F)c1ccc(O)cc1o2', 'O=[c:161]2[cH:111][c:142]([C:9999](F)(F)F)[c:106]1[cH:127][cH:114][c:162](O)[cH:104][c:157]1o2', '16 17 O 19.23 -8.36 O 11.96 -8.36 F 16.81 -13.97 F 15.41 -12.57 F 18.21 -12.57 C:6 13.20 -10.47 C:5 14.40 -11.17 C:3 18.02 -10.47 C:8 14.40 -8.36 O 16.81 -8.36 C:7 13.20 -9.06 C:4 16.81 -11.17 C:2 18.02 -9.06 C:9 15.60 -9.06 C:10 15.60 -10.47 C:4001 16.81 -12.57 1 13 2 2 11 1 3 16 1 4 16 1 5 16 1 6 7 1 6 11 2 7 15 2 8 12 2 8 13 1 9 11 1 9 14 2 10 13 1 10 14 1 12 15 1 12 16 1 14 15 1', '16 17 O 19.23 -8.36 O 11.96 -8.36 F 16.81 -13.97 F 15.41 -12.57 F 18.21 -12.57 C 13.20 -10.47 C 14.40 -11.17 C 18.02 -10.47 C 14.40 -8.36 O 16.81 -8.36 C 13.20 -9.06 C 16.81 -11.17 C 18.02 -9.06 C 15.60 -9.06 C 15.60 -10.47 C 16.81 -12.57 1 13 2 2 11 1 3 16 1 4 16 1 5 16 1 6 7 1 6 11 2 7 15 2 8 12 2 8 13 1 9 11 1 9 14 2 10 13 1 10 14 1 12 15 1 12 16 1 14 15 1', '16 17 O 19.23 -8.36 O 11.96 -8.36 F 16.81 -13.97 F 15.41 -12.57 F 18.21 -12.57 C:114 13.20 -10.47 C:127 14.40 -11.17 C:111 18.02 -10.47 C:104 14.40 -8.36 O 16.81 -8.36 C:162 13.20 -9.06 C:142 16.81 -11.17 C:161 18.02 -9.06 C:157 15.60 -9.06 C:106 15.60 -10.47 C 16.81 -12.57 1 13 2 2 11 1 3 16 1 4 16 1 5 16 1 6 7 1 6 11 2 7 15 2 8 12 2 8 13 1 9 11 1 9 14 2 10 13 1 10 14 1 12 15 1 12 16 1 14 15 1', 'C10H5F3O3', 230.1, 'C+M', 'C47-14', 1522, 'C47-14', '1', '2', 1, NULL, NULL),
(7749, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'N[c:7]2[cH:6][cH:5][c:10]1[c:4]([C:4001](F)(F)F)[cH:3][c:2](=O)o[c:9]1[cH:8]2', 'Nc2ccc1c(C(F)(F)F)cc(=O)oc1c2', 'N[c:151]2[cH:109][cH:126][c:103]1[c:142]([C:9999](F)(F)F)[cH:109][c:160](=O)o[c:157]1[cH:98]2', '16 17 N 11.96 -8.36 O 19.23 -8.36 F 16.81 -13.97 F 15.41 -12.57 F 18.21 -12.57 C:6 13.20 -10.47 C:5 14.40 -11.17 C:3 18.02 -10.47 C:8 14.40 -8.36 O 16.81 -8.36 C:7 13.20 -9.06 C:4 16.81 -11.17 C:2 18.02 -9.06 C:9 15.60 -9.06 C:10 15.60 -10.47 C:4001 16.81 -12.57 1 11 1 2 13 2 3 16 1 4 16 1 5 16 1 6 7 1 6 11 2 7 15 2 8 12 2 8 13 1 9 11 1 9 14 2 10 13 1 10 14 1 12 15 1 12 16 1 14 15 1', '16 17 N 11.96 -8.36 O 19.23 -8.36 F 16.81 -13.97 F 15.41 -12.57 F 18.21 -12.57 C 13.20 -10.47 C 14.40 -11.17 C 18.02 -10.47 C 14.40 -8.36 O 16.81 -8.36 C 13.20 -9.06 C 16.81 -11.17 C 18.02 -9.06 C 15.60 -9.06 C 15.60 -10.47 C 16.81 -12.57 1 11 1 2 13 2 3 16 1 4 16 1 5 16 1 6 7 1 6 11 2 7 15 2 8 12 2 8 13 1 9 11 1 9 14 2 10 13 1 10 14 1 12 15 1 12 16 1 14 15 1', '16 17 N 11.96 -8.36 O 19.23 -8.36 F 16.81 -13.97 F 15.41 -12.57 F 18.21 -12.57 C:109 13.20 -10.47 C:126 14.40 -11.17 C:109 18.02 -10.47 C:98 14.40 -8.36 O 16.81 -8.36 C:151 13.20 -9.06 C:142 16.81 -11.17 C:160 18.02 -9.06 C:157 15.60 -9.06 C:103 15.60 -10.47 C 16.81 -12.57 1 11 1 2 13 2 3 16 1 4 16 1 5 16 1 6 7 1 6 11 2 7 15 2 8 12 2 8 13 1 9 11 1 9 14 2 10 13 1 10 14 1 12 15 1 12 16 1 14 15 1', 'C10H6F3NO2', 229.108, 'C+CCl', 'C47-15', 1522, 'C47-15', '1', '2', 1, NULL, NULL),
(7750, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7002][CH2:7001]N([CH2:7003][CH3:7004])[c:7]2[cH:6][cH:5][c:10]1[c:4]([C:4001](F)(F)F)[cH:3][c:2](=O)o[c:9]1[cH:8]2', 'CCN(CC)c2ccc1c(C(F)(F)F)cc(=O)oc1c2', '[CH3:9999][CH2:9999]N([CH2:9999][CH3:9999])[c:151]2[cH:109][cH:126][c:103]1[c:142]([C:9999](F)(F)F)[cH:108][c:160](=O)o[c:157]1[cH:98]2', '20 21 C:7002 11.98 -7.30 C:7004 10.74 -9.42 O 20.45 -9.39 F 19.42 -13.61 F 16.62 -13.61 F 18.02 -15.01 C:6 14.40 -11.51 C:5 15.60 -12.21 C:3 19.23 -11.51 C:8 15.60 -9.39 C:7001 13.16 -8.00 C:7003 11.98 -10.09 O 18.02 -9.39 C:7 14.40 -10.09 C:4 18.02 -12.21 C:2 19.23 -10.09 C:9 16.81 -10.09 C:10 16.81 -11.51 N 13.16 -9.39 C:4001 18.02 -13.61 1 11 1 2 12 1 3 16 2 4 20 1 5 20 1 6 20 1 7 8 1 7 14 2 8 18 2 9 15 2 9 16 1 10 14 1 10 17 2 11 19 1 12 19 1 13 16 1 13 17 1 14 19 1 15 18 1 15 20 1 17 18 1', '20 21 C 11.98 -7.30 C 10.74 -9.42 O 20.45 -9.39 F 19.42 -13.61 F 16.62 -13.61 F 18.02 -15.01 C 14.40 -11.51 C 15.60 -12.21 C 19.23 -11.51 C 15.60 -9.39 C 13.16 -8.00 C 11.98 -10.09 O 18.02 -9.39 C 14.40 -10.09 C 18.02 -12.21 C 19.23 -10.09 C 16.81 -10.09 C 16.81 -11.51 N 13.16 -9.39 C 18.02 -13.61 1 11 1 2 12 1 3 16 2 4 20 1 5 20 1 6 20 1 7 8 1 7 14 2 8 18 2 9 15 2 9 16 1 10 14 1 10 17 2 11 19 1 12 19 1 13 16 1 13 17 1 14 19 1 15 18 1 15 20 1 17 18 1', '20 21 C 11.98 -7.30 C 10.74 -9.42 O 20.45 -9.39 F 19.42 -13.61 F 16.62 -13.61 F 18.02 -15.01 C:109 14.40 -11.51 C:126 15.60 -12.21 C:108 19.23 -11.51 C:98 15.60 -9.39 C 13.16 -8.00 C 11.98 -10.09 O 18.02 -9.39 C:151 14.40 -10.09 C:142 18.02 -12.21 C:160 19.23 -10.09 C:157 16.81 -10.09 C:103 16.81 -11.51 N 13.16 -9.39 C 18.02 -13.61 1 11 1 2 12 1 3 16 2 4 20 1 5 20 1 6 20 1 7 8 1 7 14 2 8 18 2 9 15 2 9 16 1 10 14 1 10 17 2 11 19 1 12 19 1 13 16 1 13 17 1 14 19 1 15 18 1 15 20 1 17 18 1', 'C14H14F3NO2', 285.151, 'C+CCl', 'C47-16', 1522, 'C47-16', '1', '2', 1, NULL, NULL),
(7751, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:8001][c:8]1[cH:7][cH:6][cH:5][c:10]2[c:4](O)[cH:3][c:2](=O)o[c:9]12', 'Cc1cccc2c(O)cc(=O)oc12', '[CH3:9999][c:125]1[cH:133][cH:123][cH:121][c:116]2[c:166](O)[cH:91][c:162](=O)o[c:152]12', '13 14 C:8001 13.74 -8.32 O 18.58 -9.72 O 16.16 -13.94 C:6 12.55 -11.84 C:7 12.55 -10.42 C:5 13.74 -12.53 C:3 17.37 -11.84 O 16.16 -9.72 C:8 13.74 -9.72 C:4 16.16 -12.53 C:2 17.37 -10.42 C:10 14.95 -11.84 C:9 14.95 -10.42 1 9 1 2 11 2 3 10 1 4 5 2 4 6 1 5 9 1 6 12 2 7 10 2 7 11 1 8 11 1 8 13 1 9 13 2 10 12 1 12 13 1', '13 14 C 13.74 -8.32 O 18.58 -9.72 O 16.16 -13.94 C 12.55 -11.84 C 12.55 -10.42 C 13.74 -12.53 C 17.37 -11.84 O 16.16 -9.72 C 13.74 -9.72 C 16.16 -12.53 C 17.37 -10.42 C 14.95 -11.84 C 14.95 -10.42 1 9 1 2 11 2 3 10 1 4 5 2 4 6 1 5 9 1 6 12 2 7 10 2 7 11 1 8 11 1 8 13 1 9 13 2 10 12 1 12 13 1', '13 14 C 13.74 -8.32 O 18.58 -9.72 O 16.16 -13.94 C:123 12.55 -11.84 C:133 12.55 -10.42 C:121 13.74 -12.53 C:91 17.37 -11.84 O 16.16 -9.72 C:125 13.74 -9.72 C:166 16.16 -12.53 C:162 17.37 -10.42 C:116 14.95 -11.84 C:152 14.95 -10.42 1 9 1 2 11 2 3 10 1 4 5 2 4 6 1 5 9 1 6 12 2 7 10 2 7 11 1 8 11 1 8 13 1 9 13 2 10 12 1 12 13 1', 'C10H8O3', 176.105, 'C', 'C48-1', 1522, 'C48-1', '1', '2', 1, NULL, NULL),
(7752, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:4001]O[c:4]1[cH:3][c:2](=O)o[c:9]2[c:8]([CH3:8001])[cH:7][cH:6][cH:5][c:10]12', 'COc1cc(=O)oc2c(C)cccc12', '[CH3:9999]O[c:167]1[cH:90][c:163](=O)o[c:152]2[c:126]([CH3:9999])[cH:134][cH:123][cH:121][c:115]12', '14 15 C:4001 14.95 -14.31 C:8001 13.74 -7.99 O 18.58 -9.39 C:6 12.55 -11.51 C:7 12.55 -10.09 C:5 13.74 -12.20 C:3 17.37 -11.51 O 16.16 -13.61 O 16.16 -9.39 C:8 13.74 -9.39 C:4 16.16 -12.20 C:2 17.37 -10.09 C:10 14.95 -11.51 C:9 14.95 -10.09 1 8 1 2 10 1 3 12 2 4 5 2 4 6 1 5 10 1 6 13 2 7 11 2 7 12 1 8 11 1 9 12 1 9 14 1 10 14 2 11 13 1 13 14 1', '14 15 C 14.95 -14.31 C 13.74 -7.99 O 18.58 -9.39 C 12.55 -11.51 C 12.55 -10.09 C 13.74 -12.20 C 17.37 -11.51 O 16.16 -13.61 O 16.16 -9.39 C 13.74 -9.39 C 16.16 -12.20 C 17.37 -10.09 C 14.95 -11.51 C 14.95 -10.09 1 8 1 2 10 1 3 12 2 4 5 2 4 6 1 5 10 1 6 13 2 7 11 2 7 12 1 8 11 1 9 12 1 9 14 1 10 14 2 11 13 1 13 14 1', '14 15 C 14.95 -14.31 C 13.74 -7.99 O 18.58 -9.39 C:123 12.55 -11.51 C:134 12.55 -10.09 C:121 13.74 -12.20 C:90 17.37 -11.51 O 16.16 -13.61 O 16.16 -9.39 C:126 13.74 -9.39 C:167 16.16 -12.20 C:163 17.37 -10.09 C:115 14.95 -11.51 C:152 14.95 -10.09 1 8 1 2 10 1 3 12 2 4 5 2 4 6 1 5 10 1 6 13 2 7 11 2 7 12 1 8 11 1 9 12 1 9 14 1 10 14 2 11 13 1 13 14 1', 'C11H10O3', 190.116, 'C', 'C48-2', 1522, 'C48-2', '1', '2', 1, NULL, NULL),
(7753, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:6][c:5](O[CH3:5001])[c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8]2', 'COc2cc(OC)c1ccc(=O)oc1c2', '[CH3:9999]O[c:164]2[cH:95][c:157](O[CH3:9999])[c:104]1[cH:139][cH:111][c:162](=O)o[c:157]1[cH:93]2', '15 16 C:7001 11.33 -9.40 C:5001 16.13 -13.62 O 19.80 -8.69 C:3 18.58 -10.81 C:4 17.37 -11.50 C:6 13.76 -10.81 C:8 14.93 -8.69 O 12.52 -8.71 O 14.93 -12.90 O 17.37 -8.69 C:7 13.76 -9.40 C:5 14.93 -11.50 C:2 18.58 -9.39 C:9 16.13 -9.40 C:10 16.13 -10.81 1 8 1 2 9 1 3 13 2 4 5 2 4 13 1 5 15 1 6 11 2 6 12 1 7 11 1 7 14 2 8 11 1 9 12 1 10 13 1 10 14 1 12 15 2 14 15 1', '15 16 C 11.33 -9.40 C 16.13 -13.62 O 19.80 -8.69 C 18.58 -10.81 C 17.37 -11.50 C 13.76 -10.81 C 14.93 -8.69 O 12.52 -8.71 O 14.93 -12.90 O 17.37 -8.69 C 13.76 -9.40 C 14.93 -11.50 C 18.58 -9.39 C 16.13 -9.40 C 16.13 -10.81 1 8 1 2 9 1 3 13 2 4 5 2 4 13 1 5 15 1 6 11 2 6 12 1 7 11 1 7 14 2 8 11 1 9 12 1 10 13 1 10 14 1 12 15 2 14 15 1', '15 16 C 11.33 -9.40 C 16.13 -13.62 O 19.80 -8.69 C:111 18.58 -10.81 C:139 17.37 -11.50 C:95 13.76 -10.81 C:93 14.93 -8.69 O 12.52 -8.71 O 14.93 -12.90 O 17.37 -8.69 C:164 13.76 -9.40 C:157 14.93 -11.50 C:162 18.58 -9.39 C:157 16.13 -9.40 C:104 16.13 -10.81 1 8 1 2 9 1 3 13 2 4 5 2 4 13 1 5 15 1 6 11 2 6 12 1 7 11 1 7 14 2 8 11 1 9 12 1 10 13 1 10 14 1 12 15 2 14 15 1', 'C11H10O4', 206.115, 'C', 'C57-4', 1522, 'C57-4', '1', '2', 1, NULL, NULL),
(7754, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:5001]O[c:5]1[cH:6][cH:7][c:8](O[CH3:8001])[c:9]2o[c:2](=O)[cH:3][cH:4][c:10]12', 'COc1ccc(OC)c2oc(=O)ccc12', '[CH3:9999]O[c:150]1[cH:104][cH:115][c:141](O[CH3:9999])[c:145]2o[c:159](=O)[cH:115][cH:138][c:110]12', '15 16 C:5001 14.93 -14.66 C:8001 14.95 -7.63 O 18.59 -9.73 C:6 12.55 -11.85 C:7 12.55 -10.43 C:3 17.38 -11.85 C:4 16.17 -12.54 O 13.72 -13.94 O 13.74 -8.33 O 16.17 -9.73 C:5 13.72 -12.54 C:8 13.72 -9.73 C:2 17.38 -10.43 C:10 14.93 -11.85 C:9 14.93 -10.43 1 8 1 2 9 1 3 13 2 4 5 2 4 11 1 5 12 1 6 7 2 6 13 1 7 14 1 8 11 1 9 12 1 10 13 1 10 15 1 11 14 2 12 15 2 14 15 1', '15 16 C 14.93 -14.66 C 14.95 -7.63 O 18.59 -9.73 C 12.55 -11.85 C 12.55 -10.43 C 17.38 -11.85 C 16.17 -12.54 O 13.72 -13.94 O 13.74 -8.33 O 16.17 -9.73 C 13.72 -12.54 C 13.72 -9.73 C 17.38 -10.43 C 14.93 -11.85 C 14.93 -10.43 1 8 1 2 9 1 3 13 2 4 5 2 4 11 1 5 12 1 6 7 2 6 13 1 7 14 1 8 11 1 9 12 1 10 13 1 10 15 1 11 14 2 12 15 2 14 15 1', '15 16 C 14.93 -14.66 C 14.95 -7.63 O 18.59 -9.73 C:104 12.55 -11.85 C:115 12.55 -10.43 C:115 17.38 -11.85 C:138 16.17 -12.54 O 13.72 -13.94 O 13.74 -8.33 O 16.17 -9.73 C:150 13.72 -12.54 C:141 13.72 -9.73 C:159 17.38 -10.43 C:110 14.93 -11.85 C:145 14.93 -10.43 1 8 1 2 9 1 3 13 2 4 5 2 4 11 1 5 12 1 6 7 2 6 13 1 7 14 1 8 11 1 9 12 1 10 13 1 10 15 1 11 14 2 12 15 2 14 15 1', 'C11H10O4', 206.115, 'CCl+C', 'C58-1', 1522, 'C58-1', '1', '2', 1, NULL, NULL),
(7755, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5][c:6]2O', 'COc2cc1oc(=O)ccc1cc2O', '[CH3:9999]O[c:152]2[cH:100][c:148]1o[c:161](=O)[cH:113][cH:144][c:112]1[cH:112][c:143]2O', '14 15 C:7001 11.33 -10.41 O 19.79 -9.70 O 12.57 -12.55 C:3 18.57 -11.82 C:4 17.37 -12.51 C:5 14.92 -12.55 C:8 14.92 -9.70 O 12.52 -9.72 O 17.37 -9.70 C:6 13.75 -11.82 C:7 13.75 -10.41 C:2 18.57 -10.41 C:10 16.12 -11.82 C:9 16.12 -10.41 1 8 1 2 12 2 3 10 1 4 5 2 4 12 1 5 13 1 6 10 1 6 13 2 7 11 1 7 14 2 8 11 1 9 12 1 9 14 1 10 11 2 13 14 1', '14 15 C 11.33 -10.41 O 19.79 -9.70 O 12.57 -12.55 C 18.57 -11.82 C 17.37 -12.51 C 14.92 -12.55 C 14.92 -9.70 O 12.52 -9.72 O 17.37 -9.70 C 13.75 -11.82 C 13.75 -10.41 C 18.57 -10.41 C 16.12 -11.82 C 16.12 -10.41 1 8 1 2 12 2 3 10 1 4 5 2 4 12 1 5 13 1 6 10 1 6 13 2 7 11 1 7 14 2 8 11 1 9 12 1 9 14 1 10 11 2 13 14 1', '14 15 C 11.33 -10.41 O 19.79 -9.70 O 12.57 -12.55 C:113 18.57 -11.82 C:144 17.37 -12.51 C:112 14.92 -12.55 C:100 14.92 -9.70 O 12.52 -9.72 O 17.37 -9.70 C:143 13.75 -11.82 C:152 13.75 -10.41 C:161 18.57 -10.41 C:112 16.12 -11.82 C:148 16.12 -10.41 1 8 1 2 12 2 3 10 1 4 5 2 4 12 1 5 13 1 6 10 1 6 13 2 7 11 1 7 14 2 8 11 1 9 12 1 9 14 1 10 11 2 13 14 1', 'C10H8O4', 192.105, 'D', 'C67-2', 1522, 'C67-2', '1', '2', 1, NULL, NULL),
(7756, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:6001]O[c:6]2[cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8][c:7]2O[CH3:7001]', 'COc2cc1ccc(=O)oc1cc2OC', '[CH3:9999]O[c:146]2[cH:108][c:111]1[cH:143][cH:114][c:161](=O)o[c:150]1[cH:100][c:153]2O[CH3:9999]', '15 16 C:6001 11.34 -11.89 C:7001 11.34 -10.42 O 19.78 -9.70 C:3 18.57 -11.83 C:4 17.38 -12.52 C:5 14.93 -12.56 C:8 14.93 -9.70 O 12.58 -12.56 O 12.53 -9.72 O 17.38 -9.70 C:6 13.76 -11.83 C:7 13.76 -10.42 C:2 18.57 -10.42 C:10 16.13 -11.83 C:9 16.13 -10.42 1 8 1 2 9 1 3 13 2 4 5 2 4 13 1 5 14 1 6 11 1 6 14 2 7 12 1 7 15 2 8 11 1 9 12 1 10 13 1 10 15 1 11 12 2 14 15 1', '15 16 C 11.34 -11.89 C 11.34 -10.42 O 19.78 -9.70 C 18.57 -11.83 C 17.38 -12.52 C 14.93 -12.56 C 14.93 -9.70 O 12.58 -12.56 O 12.53 -9.72 O 17.38 -9.70 C 13.76 -11.83 C 13.76 -10.42 C 18.57 -10.42 C 16.13 -11.83 C 16.13 -10.42 1 8 1 2 9 1 3 13 2 4 5 2 4 13 1 5 14 1 6 11 1 6 14 2 7 12 1 7 15 2 8 11 1 9 12 1 10 13 1 10 15 1 11 12 2 14 15 1', '15 16 C 11.34 -11.89 C 11.34 -10.42 O 19.78 -9.70 C:114 18.57 -11.83 C:143 17.38 -12.52 C:108 14.93 -12.56 C:100 14.93 -9.70 O 12.58 -12.56 O 12.53 -9.72 O 17.38 -9.70 C:146 13.76 -11.83 C:153 13.76 -10.42 C:161 18.57 -10.42 C:111 16.13 -11.83 C:150 16.13 -10.42 1 8 1 2 9 1 3 13 2 4 5 2 4 13 1 5 14 1 6 11 1 6 14 2 7 12 1 7 15 2 8 11 1 9 12 1 10 13 1 10 15 1 11 12 2 14 15 1', 'C11H10O4', 206.115, 'C', 'C67-5', 1522, 'C67-5', '1', '2', 1, NULL, NULL),
(7757, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:6002][CH2:6001][c:6]2[cH:7][c:8]([CH3:8001])[c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5]2', 'CCc2cc(C)c1oc(=O)ccc1c2', '[CH3:9999][CH2:9999][c:140]2[cH:133][c:126]([CH3:9999])[c:151]1o[c:161](=O)[cH:116][cH:144][c:119]1[cH:124]2', '14 15 C:6002 11.37 -12.60 C:8001 14.96 -9.01 O 19.79 -10.41 C:3 18.59 -12.54 C:4 17.40 -13.23 C:7 13.79 -11.13 C:5 14.96 -13.27 C:6001 12.61 -13.27 O 17.40 -10.41 C:6 13.79 -12.54 C:8 14.96 -10.41 C:2 18.59 -11.13 C:10 16.15 -12.54 C:9 16.15 -11.13 1 8 1 2 11 1 3 12 2 4 5 2 4 12 1 5 13 1 6 10 2 6 11 1 7 10 1 7 13 2 8 10 1 9 12 1 9 14 1 11 14 2 13 14 1', '14 15 C 11.37 -12.60 C 14.96 -9.01 O 19.79 -10.41 C 18.59 -12.54 C 17.40 -13.23 C 13.79 -11.13 C 14.96 -13.27 C 12.61 -13.27 O 17.40 -10.41 C 13.79 -12.54 C 14.96 -10.41 C 18.59 -11.13 C 16.15 -12.54 C 16.15 -11.13 1 8 1 2 11 1 3 12 2 4 5 2 4 12 1 5 13 1 6 10 2 6 11 1 7 10 1 7 13 2 8 10 1 9 12 1 9 14 1 11 14 2 13 14 1', '14 15 C 11.37 -12.60 C 14.96 -9.01 O 19.79 -10.41 C:116 18.59 -12.54 C:144 17.40 -13.23 C:133 13.79 -11.13 C:124 14.96 -13.27 C 12.61 -13.27 O 17.40 -10.41 C:140 13.79 -12.54 C:126 14.96 -10.41 C:161 18.59 -11.13 C:119 16.15 -12.54 C:151 16.15 -11.13 1 8 1 2 11 1 3 12 2 4 5 2 4 12 1 5 13 1 6 10 2 6 11 1 7 10 1 7 13 2 8 10 1 9 12 1 9 14 1 11 14 2 13 14 1', 'C12H12O2', 188.127, 'C', 'C68-2', 1522, 'C68-2', '1', '2', 1, NULL, NULL),
(7758, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][cH:6][c:7](O)[c:8](I)[c:9]1o2', 'O=c2ccc1ccc(O)c(I)c1o2', 'O=[c:163]2[cH:113][cH:146][c:114]1[cH:113][cH:130][c:163](O)[c:74](I)[c:157]1o2', '13 14 O 19.17 -10.41 O 11.96 -10.42 I 14.34 -9.01 C:6 13.17 -12.53 C:3 17.97 -12.53 C:5 14.34 -13.26 C:4 16.78 -13.22 O 16.78 -10.41 C:7 13.17 -11.12 C:8 14.34 -10.41 C:2 17.97 -11.12 C:10 15.53 -12.53 C:9 15.53 -11.12 1 11 2 2 9 1 3 10 1 4 6 1 4 9 2 5 7 2 5 11 1 6 12 2 7 12 1 8 11 1 8 13 1 9 10 1 10 13 2 12 13 1', '13 14 O 19.17 -10.41 O 11.96 -10.42 I 14.34 -9.01 C 13.17 -12.53 C 17.97 -12.53 C 14.34 -13.26 C 16.78 -13.22 O 16.78 -10.41 C 13.17 -11.12 C 14.34 -10.41 C 17.97 -11.12 C 15.53 -12.53 C 15.53 -11.12 1 11 2 2 9 1 3 10 1 4 6 1 4 9 2 5 7 2 5 11 1 6 12 2 7 12 1 8 11 1 8 13 1 9 10 1 10 13 2 12 13 1', '13 14 O 19.17 -10.41 O 11.96 -10.42 I 14.34 -9.01 C:130 13.17 -12.53 C:113 17.97 -12.53 C:113 14.34 -13.26 C:146 16.78 -13.22 O 16.78 -10.41 C:163 13.17 -11.12 C:74 14.34 -10.41 C:163 17.97 -11.12 C:114 15.53 -12.53 C:157 15.53 -11.12 1 11 2 2 9 1 3 10 1 4 6 1 4 9 2 5 7 2 5 11 1 6 12 2 7 12 1 8 11 1 8 13 1 9 10 1 10 13 2 12 13 1', 'C9H5IO3', 287.999, 'M', 'C78-1', 1522, 'C78-1', '1', '2', 1, NULL, NULL),
(7759, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:8001]O[c:8]1[c:7](O)[cH:6][cH:5][c:10]2[cH:4][cH:3][c:2](=O)o[c:9]12', 'COc1c(O)ccc2ccc(=O)oc12', '[CH3:9999]O[c:134]1[c:154](O)[cH:113][cH:124][c:112]2[cH:145][cH:111][c:160](=O)o[c:148]12', '14 15 C:8001 15.57 -8.65 O 19.18 -10.75 O 11.96 -10.76 C:6 13.17 -12.87 C:3 17.98 -12.87 C:5 14.35 -13.60 C:4 16.79 -13.56 O 14.35 -9.35 O 16.79 -10.75 C:7 13.17 -11.46 C:8 14.35 -10.75 C:2 17.98 -11.46 C:10 15.55 -12.87 C:9 15.55 -11.46 1 8 1 2 12 2 3 10 1 4 6 1 4 10 2 5 7 2 5 12 1 6 13 2 7 13 1 8 11 1 9 12 1 9 14 1 10 11 1 11 14 2 13 14 1', '14 15 C 15.57 -8.65 O 19.18 -10.75 O 11.96 -10.76 C 13.17 -12.87 C 17.98 -12.87 C 14.35 -13.60 C 16.79 -13.56 O 14.35 -9.35 O 16.79 -10.75 C 13.17 -11.46 C 14.35 -10.75 C 17.98 -11.46 C 15.55 -12.87 C 15.55 -11.46 1 8 1 2 12 2 3 10 1 4 6 1 4 10 2 5 7 2 5 12 1 6 13 2 7 13 1 8 11 1 9 12 1 9 14 1 10 11 1 11 14 2 13 14 1', '14 15 C 15.57 -8.65 O 19.18 -10.75 O 11.96 -10.76 C:113 13.17 -12.87 C:111 17.98 -12.87 C:124 14.35 -13.60 C:145 16.79 -13.56 O 14.35 -9.35 O 16.79 -10.75 C:154 13.17 -11.46 C:134 14.35 -10.75 C:160 17.98 -11.46 C:112 15.55 -12.87 C:148 15.55 -11.46 1 8 1 2 12 2 3 10 1 4 6 1 4 10 2 5 7 2 5 12 1 6 13 2 7 13 1 8 11 1 9 12 1 9 14 1 10 11 1 11 14 2 13 14 1', 'C10H8O4', 192.105, 'D', 'C78-1', 1522, 'C78-5', '1', '2', 1, NULL, NULL),
(7760, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:6][cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[c:8]2O[CH3:8001]', 'COc2ccc1ccc(=O)oc1c2OC', '[CH3:9999]O[c:155]2[cH:108][cH:122][c:114]1[cH:143][cH:114][c:160](=O)o[c:148]1[c:136]2O[CH3:9999]', '15 16 C:7001 11.96 -9.36 C:8001 15.57 -8.65 O 19.18 -10.75 C:6 13.17 -12.87 C:3 17.98 -12.87 C:5 14.35 -13.60 C:4 16.79 -13.56 O 11.96 -10.76 O 14.35 -9.35 O 16.79 -10.75 C:7 13.17 -11.46 C:8 14.35 -10.75 C:2 17.98 -11.46 C:10 15.55 -12.87 C:9 15.55 -11.46 1 8 1 2 9 1 3 13 2 4 6 1 4 11 2 5 7 2 5 13 1 6 14 2 7 14 1 8 11 1 9 12 1 10 13 1 10 15 1 11 12 1 12 15 2 14 15 1', '15 16 C 11.96 -9.36 C 15.57 -8.65 O 19.18 -10.75 C 13.17 -12.87 C 17.98 -12.87 C 14.35 -13.60 C 16.79 -13.56 O 11.96 -10.76 O 14.35 -9.35 O 16.79 -10.75 C 13.17 -11.46 C 14.35 -10.75 C 17.98 -11.46 C 15.55 -12.87 C 15.55 -11.46 1 8 1 2 9 1 3 13 2 4 6 1 4 11 2 5 7 2 5 13 1 6 14 2 7 14 1 8 11 1 9 12 1 10 13 1 10 15 1 11 12 1 12 15 2 14 15 1', '15 16 C 11.96 -9.36 C 15.57 -8.65 O 19.18 -10.75 C:108 13.17 -12.87 C:114 17.98 -12.87 C:122 14.35 -13.60 C:143 16.79 -13.56 O 11.96 -10.76 O 14.35 -9.35 O 16.79 -10.75 C:155 13.17 -11.46 C:136 14.35 -10.75 C:160 17.98 -11.46 C:114 15.55 -12.87 C:148 15.55 -11.46 1 8 1 2 9 1 3 13 2 4 6 1 4 11 2 5 7 2 5 13 1 6 14 2 7 14 1 8 11 1 9 12 1 10 13 1 10 15 1 11 12 1 12 15 2 14 15 1', 'C11H10O4', 206.115, 'C+CCl', 'C78-6', 1522, 'C78-6', '1', '2', 1, NULL, NULL),
(7761, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:4001][c:4]1[cH:3][c:2](=O)o[c:9]2[cH:8][c:7](O)[cH:6][cH:5][c:10]12', 'Cc1cc(=O)oc2cc(O)ccc12', '[CH3:16][c:153]1[cH:108][c:159](=O)o[c:151]2[cH:100][c:159](O)[cH:111][cH:124][c:110]12', '13 14 C:4001 16.83 -13.25 O 19.16 -9.00 O 11.95 -9.01 C:6 13.17 -11.11 C:5 14.35 -11.84 C:3 17.97 -11.11 C:8 14.35 -9.00 O 16.78 -9.00 C:7 13.17 -9.71 C:4 16.83 -11.84 C:2 17.97 -9.71 C:9 15.54 -9.71 C:10 15.54 -11.11 1 10 1 2 11 2 3 9 1 4 5 1 4 9 2 5 13 2 6 10 2 6 11 1 7 9 1 7 12 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C 16.83 -13.25 O 19.16 -9.00 O 11.95 -9.01 C 13.17 -11.11 C 14.35 -11.84 C 17.97 -11.11 C 14.35 -9.00 O 16.78 -9.00 C 13.17 -9.71 C 16.83 -11.84 C 17.97 -9.71 C 15.54 -9.71 C 15.54 -11.11 1 10 1 2 11 2 3 9 1 4 5 1 4 9 2 5 13 2 6 10 2 6 11 1 7 9 1 7 12 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C:16 16.83 -13.25 O 19.16 -9.00 O 11.95 -9.01 C:111 13.17 -11.11 C:124 14.35 -11.84 C:108 17.97 -11.11 C:100 14.35 -9.00 O 16.78 -9.00 C:159 13.17 -9.71 C:153 16.83 -11.84 C:159 17.97 -9.71 C:151 15.54 -9.71 C:110 15.54 -11.11 1 10 1 2 11 2 3 9 1 4 5 1 4 9 2 5 13 2 6 10 2 6 11 1 7 9 1 7 12 2 8 11 1 8 12 1 10 13 1 12 13 1', 'C10H8O3', 176.105, 'C', 'joc75_1175', 2096, 'C47-6', '3', '2', 1, NULL, NULL),
(7762, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7004][CH2:7003]N([CH2:7001][CH3:7002])[c:7]2[cH:6][cH:5][c:10]1[c:4]([CH3:4001])[cH:3][c:2](=O)o[c:9]1[cH:8]2', 'CCN(CC)c2ccc1c(C)cc(=O)oc1c2', '[CH3:12][CH2:44]N([CH2:44][CH3:12])[c:150]2[cH:108][cH:125][c:108]1[c:153]([CH3:18])[cH:108][c:162](=O)o[c:156]1[cH:97]2', '17 18 C:7004 10.73 -10.10 C:7002 11.95 -8.00 C:4001 18.03 -14.32 O 20.37 -10.08 C:6 14.36 -12.20 C:5 15.54 -12.90 C:3 19.18 -12.20 C:8 15.54 -10.08 C:7003 11.95 -10.80 C:7001 13.16 -8.69 O 17.98 -10.08 C:4 18.03 -12.90 C:7 14.36 -10.80 C:2 19.18 -10.79 C:9 16.74 -10.80 C:10 16.74 -12.20 N 13.16 -10.10 1 9 1 2 10 1 3 12 1 4 14 2 5 6 1 5 13 2 6 16 2 7 12 2 7 14 1 8 13 1 8 15 2 9 17 1 10 17 1 11 14 1 11 15 1 12 16 1 13 17 1 15 16 1', '17 18 C 10.73 -10.10 C 11.95 -8.00 C 18.03 -14.32 O 20.37 -10.08 C 14.36 -12.20 C 15.54 -12.90 C 19.18 -12.20 C 15.54 -10.08 C 11.95 -10.80 C 13.16 -8.69 O 17.98 -10.08 C 18.03 -12.90 C 14.36 -10.80 C 19.18 -10.79 C 16.74 -10.80 C 16.74 -12.20 N 13.16 -10.10 1 9 1 2 10 1 3 12 1 4 14 2 5 6 1 5 13 2 6 16 2 7 12 2 7 14 1 8 13 1 8 15 2 9 17 1 10 17 1 11 14 1 11 15 1 12 16 1 13 17 1 15 16 1', '17 18 C:12 10.73 -10.10 C:12 11.95 -8.00 C:18 18.03 -14.32 O 20.37 -10.08 C:108 14.36 -12.20 C:125 15.54 -12.90 C:108 19.18 -12.20 C:97 15.54 -10.08 C:44 11.95 -10.80 C:44 13.16 -8.69 O 17.98 -10.08 C:153 18.03 -12.90 C:150 14.36 -10.80 C:162 19.18 -10.79 C:156 16.74 -10.80 C:108 16.74 -12.20 N 13.16 -10.10 1 9 1 2 10 1 3 12 1 4 14 2 5 6 1 5 13 2 6 16 2 7 12 2 7 14 1 8 13 1 8 15 2 9 17 1 10 17 1 11 14 1 11 15 1 12 16 1 13 17 1 15 16 1', 'C14H17NO2', 231.155, 'C', 'joc75_1175', 2096, 'C47-12', '3', '2', 1, NULL, NULL),
(7763, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2o[c:9]1[cH:8][cH:7][c:6](Br)[cH:5][c:10]1[cH:4][c:3]2Br', 'O=c2oc1ccc(Br)cc1cc2Br', 'O=[c:156]2o[c:152]1[cH:118][cH:134][c:121](Br)[cH:130][c:116]1[cH:144][c:112]2Br', '13 14 O 19.16 -9.70 Br 11.94 -12.54 Br 19.16 -12.56 C:7 13.14 -10.42 C:8 14.32 -9.70 C:5 14.32 -12.52 C:4 16.81 -12.52 O 16.76 -9.70 C:6 13.14 -11.82 C:3 17.97 -11.82 C:2 17.97 -10.41 C:10 15.52 -11.82 C:9 15.52 -10.42 1 11 2 2 9 1 3 10 1 4 5 1 4 9 2 5 13 2 6 9 1 6 12 2 7 10 2 7 12 1 8 11 1 8 13 1 10 11 1 12 13 1', '13 14 O 19.16 -9.70 Br 11.94 -12.54 Br 19.16 -12.56 C 13.14 -10.42 C 14.32 -9.70 C 14.32 -12.52 C 16.81 -12.52 O 16.76 -9.70 C 13.14 -11.82 C 17.97 -11.82 C 17.97 -10.41 C 15.52 -11.82 C 15.52 -10.42 1 11 2 2 9 1 3 10 1 4 5 1 4 9 2 5 13 2 6 9 1 6 12 2 7 10 2 7 12 1 8 11 1 8 13 1 10 11 1 12 13 1', '13 14 O 19.16 -9.70 Br 11.94 -12.54 Br 19.16 -12.56 C:134 13.14 -10.42 C:118 14.32 -9.70 C:130 14.32 -12.52 C:144 16.81 -12.52 O 16.76 -9.70 C:121 13.14 -11.82 C:112 17.97 -11.82 C:156 17.97 -10.41 C:116 15.52 -11.82 C:152 15.52 -10.42 1 11 2 2 9 1 3 10 1 4 5 1 4 9 2 5 13 2 6 9 1 6 12 2 7 10 2 7 12 1 8 11 1 8 13 1 10 11 1 12 13 1', 'C9H4Br2O2', 303.903, 'D', 'th31_2587_', 446, 'C36-1', '4', '2', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(7764, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:6][c:5](O[CH2:5001][CH:5002]=[C:5003]([CH3:5301])[CH2:5004][CH2:5005][CH:5006]=[C:5007]([CH3:5008])[CH3:5009])[c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8]2', 'COc2cc(OCC=C(C)CCC=C(C)C)c1ccc(=O)oc1c2', '[CH3:56]O[c:164]2[cH:96][c:156](O[CH2:66][CH:118]=[C:142]([CH3:17])[CH2:39][CH2:9999][CH:9999]=[C:9999]([CH3:9999])[CH3:9999])[c:104]1[cH:139][cH:110][c:161](=O)o[c:157]1[cH:93]2', '24 25 C:7001 14.39 -8.68 C:5008 8.33 -12.19 C:5009 9.54 -14.30 C:5301 14.39 -14.30 O 22.85 -7.96 C:5006 10.75 -12.19 C:5002 15.57 -12.21 C:3 21.63 -10.07 C:4 20.42 -10.77 C:6 16.79 -10.07 C:8 18.01 -7.96 C:5005 11.97 -12.90 C:5001 16.79 -12.90 C:5004 13.12 -12.21 O 15.57 -7.96 O 18.01 -12.21 O 20.42 -7.96 C:5007 9.54 -12.90 C:5003 14.39 -12.90 C:7 16.79 -8.67 C:5 18.01 -10.77 C:2 21.63 -8.67 C:9 19.22 -8.67 C:10 19.22 -10.07 1 15 1 2 18 1 3 18 1 4 19 1 5 22 2 6 12 1 6 18 2 7 13 1 7 19 2 8 9 2 8 22 1 9 24 1 10 20 2 10 21 1 11 20 1 11 23 2 12 14 1 13 16 1 14 19 1 15 20 1 16 21 1 17 22 1 17 23 1 21 24 2 23 24 1', '24 25 C 14.39 -8.68 C 8.33 -12.19 C 9.54 -14.30 C 14.39 -14.30 O 22.85 -7.96 C 10.75 -12.19 C 15.57 -12.21 C 21.63 -10.07 C 20.42 -10.77 C 16.79 -10.07 C 18.01 -7.96 C 11.97 -12.90 C 16.79 -12.90 C 13.12 -12.21 O 15.57 -7.96 O 18.01 -12.21 O 20.42 -7.96 C 9.54 -12.90 C 14.39 -12.90 C 16.79 -8.67 C 18.01 -10.77 C 21.63 -8.67 C 19.22 -8.67 C 19.22 -10.07 1 15 1 2 18 1 3 18 1 4 19 1 5 22 2 6 12 1 6 18 2 7 13 1 7 19 2 8 9 2 8 22 1 9 24 1 10 20 2 10 21 1 11 20 1 11 23 2 12 14 1 13 16 1 14 19 1 15 20 1 16 21 1 17 22 1 17 23 1 21 24 2 23 24 1', '24 25 C:56 14.39 -8.68 C 8.33 -12.19 C 9.54 -14.30 C:17 14.39 -14.30 O 22.85 -7.96 C 10.75 -12.19 C:118 15.57 -12.21 C:110 21.63 -10.07 C:139 20.42 -10.77 C:96 16.79 -10.07 C:93 18.01 -7.96 C 11.97 -12.90 C:66 16.79 -12.90 C:39 13.12 -12.21 O 15.57 -7.96 O 18.01 -12.21 O 20.42 -7.96 C 9.54 -12.90 C:142 14.39 -12.90 C:164 16.79 -8.67 C:156 18.01 -10.77 C:161 21.63 -8.67 C:157 19.22 -8.67 C:104 19.22 -10.07 1 15 1 2 18 1 3 18 1 4 19 1 5 22 2 6 12 1 6 18 2 7 13 1 7 19 2 8 9 2 8 22 1 9 24 1 10 20 2 10 21 1 11 20 1 11 23 2 12 14 1 13 16 1 14 19 1 15 20 1 16 21 1 17 22 1 17 23 1 21 24 2 23 24 1', 'C20H24O4', 328.212, 'C', 'jo77_1337_19', 333, 'C57-5', '6', '2', 1, NULL, NULL),
(7765, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][c:6](O)[c:7](O)[cH:8][c:9]1o2', 'O=c2ccc1cc(O)c(O)cc1o2', 'O=[c:161]2[cH:112][cH:145][c:111]1[cH:113][c:143](O)[c:151](O)[cH:103][c:149]1o2', '13 14 O 19.19 -9.73 O 11.97 -12.57 O 11.97 -9.75 C:3 18.00 -11.85 C:4 16.84 -12.55 C:5 14.35 -12.55 C:8 14.35 -9.73 O 16.84 -9.73 C:6 13.17 -11.85 C:7 13.17 -10.45 C:2 18.00 -10.44 C:10 15.55 -11.85 C:9 15.55 -10.45 1 11 2 2 9 1 3 10 1 4 5 2 4 11 1 5 12 1 6 9 1 6 12 2 7 10 1 7 13 2 8 11 1 8 13 1 9 10 2 12 13 1', '13 14 O 19.19 -9.73 O 11.97 -12.57 O 11.97 -9.75 C 18.00 -11.85 C 16.84 -12.55 C 14.35 -12.55 C 14.35 -9.73 O 16.84 -9.73 C 13.17 -11.85 C 13.17 -10.45 C 18.00 -10.44 C 15.55 -11.85 C 15.55 -10.45 1 11 2 2 9 1 3 10 1 4 5 2 4 11 1 5 12 1 6 9 1 6 12 2 7 10 1 7 13 2 8 11 1 8 13 1 9 10 2 12 13 1', '13 14 O 19.19 -9.73 O 11.97 -12.57 O 11.97 -9.75 C:112 18.00 -11.85 C:145 16.84 -12.55 C:113 14.35 -12.55 C:103 14.35 -9.73 O 16.84 -9.73 C:143 13.17 -11.85 C:151 13.17 -10.45 C:161 18.00 -10.44 C:111 15.55 -11.85 C:149 15.55 -10.45 1 11 2 2 9 1 3 10 1 4 5 2 4 11 1 5 12 1 6 9 1 6 12 2 7 10 1 7 13 2 8 11 1 8 13 1 9 10 2 12 13 1', 'C9H6O4', 178.094, 'D', 'jo77_1337_', 333, 'C67-1', '6', '2', 1, NULL, NULL),
(7766, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5][c:6]2[CH2:6001][CH:6002]=[C:6003]([CH3:6004])[CH3:6005]', 'COc2cc1oc(=O)ccc1cc2CC=C(C)C', '[CH3:56]O[c:160]2[cH:117][c:152]1o[c:161](=O)[cH:112][cH:144][c:113]1[cH:126][c:107]2[CH2:22][CH:121]=[C:132]([CH3:25])[CH3:18]', '18 19 C:7001 12.56 -9.73 C:6004 10.13 -11.13 C:6005 11.33 -13.23 O 21.00 -9.01 C:6002 12.56 -11.13 C:3 19.81 -11.13 C:4 18.65 -11.83 C:5 16.16 -11.83 C:8 16.16 -9.01 C:6001 13.77 -11.83 O 13.77 -9.03 O 18.65 -9.01 C:6003 11.33 -11.83 C:6 14.98 -11.13 C:7 14.98 -9.73 C:2 19.81 -9.73 C:10 17.36 -11.13 C:9 17.36 -9.73 1 11 1 2 13 1 3 13 1 4 16 2 5 10 1 5 13 2 6 7 2 6 16 1 7 17 1 8 14 1 8 17 2 9 15 1 9 18 2 10 14 1 11 15 1 12 16 1 12 18 1 14 15 2 17 18 1', '18 19 C 12.56 -9.73 C 10.13 -11.13 C 11.33 -13.23 O 21.00 -9.01 C 12.56 -11.13 C 19.81 -11.13 C 18.65 -11.83 C 16.16 -11.83 C 16.16 -9.01 C 13.77 -11.83 O 13.77 -9.03 O 18.65 -9.01 C 11.33 -11.83 C 14.98 -11.13 C 14.98 -9.73 C 19.81 -9.73 C 17.36 -11.13 C 17.36 -9.73 1 11 1 2 13 1 3 13 1 4 16 2 5 10 1 5 13 2 6 7 2 6 16 1 7 17 1 8 14 1 8 17 2 9 15 1 9 18 2 10 14 1 11 15 1 12 16 1 12 18 1 14 15 2 17 18 1', '18 19 C:56 12.56 -9.73 C:25 10.13 -11.13 C:18 11.33 -13.23 O 21.00 -9.01 C:121 12.56 -11.13 C:112 19.81 -11.13 C:144 18.65 -11.83 C:126 16.16 -11.83 C:117 16.16 -9.01 C:22 13.77 -11.83 O 13.77 -9.03 O 18.65 -9.01 C:132 11.33 -11.83 C:107 14.98 -11.13 C:160 14.98 -9.73 C:161 19.81 -9.73 C:113 17.36 -11.13 C:152 17.36 -9.73 1 11 1 2 13 1 3 13 1 4 16 2 5 10 1 5 13 2 6 7 2 6 16 1 7 17 1 8 14 1 8 17 2 9 15 1 9 18 2 10 14 1 11 15 1 12 16 1 12 18 1 14 15 2 17 18 1', 'C15H16O3', 244.159, 'C', 'jo77_1337_13', 333, 'C78-20', '6', '2', 1, NULL, NULL),
(7767, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2o[c:9]1[cH:8][cH:7][cH:6][cH:5][c:10]1[c:4](O)[c:3]2Br', 'O=c2oc1ccccc1c(O)c2Br', 'O=[c:159]2o[c:152]1[cH:116][cH:133][cH:124][cH:123][c:116]1[c:162](O)[c:89]2Br', '13 14 O 18.61 -9.02 O 16.19 -13.22 Br 18.61 -11.82 C:7 12.55 -9.72 C:6 12.55 -11.12 C:8 13.77 -9.02 C:5 13.77 -11.82 O 16.19 -9.02 C:4 16.19 -11.82 C:3 17.40 -11.12 C:2 17.40 -9.72 C:9 14.98 -9.72 C:10 14.98 -11.12 1 11 2 2 9 1 3 10 1 4 5 2 4 6 1 5 7 1 6 12 2 7 13 2 8 11 1 8 12 1 9 10 2 9 13 1 10 11 1 12 13 1', '13 14 O 18.61 -9.02 O 16.19 -13.22 Br 18.61 -11.82 C 12.55 -9.72 C 12.55 -11.12 C 13.77 -9.02 C 13.77 -11.82 O 16.19 -9.02 C 16.19 -11.82 C 17.40 -11.12 C 17.40 -9.72 C 14.98 -9.72 C 14.98 -11.12 1 11 2 2 9 1 3 10 1 4 5 2 4 6 1 5 7 1 6 12 2 7 13 2 8 11 1 8 12 1 9 10 2 9 13 1 10 11 1 12 13 1', '13 14 O 18.61 -9.02 O 16.19 -13.22 Br 18.61 -11.82 C:133 12.55 -9.72 C:124 12.55 -11.12 C:116 13.77 -9.02 C:123 13.77 -11.82 O 16.19 -9.02 C:162 16.19 -11.82 C:89 17.40 -11.12 C:159 17.40 -9.72 C:152 14.98 -9.72 C:116 14.98 -11.12 1 11 2 2 9 1 3 10 1 4 5 2 4 6 1 5 7 1 6 12 2 7 13 2 8 11 1 8 12 1 9 10 2 9 13 1 10 11 1 12 13 1', 'C9H5BrO3', 240.999, 'D', 'th33_899_', 333, 'C34-1', '7', '2', 1, NULL, NULL),
(7768, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:6][cH:5][c:10]1[c:4](O[CH3:4001])[cH:3][c:2](=O)o[c:9]1[cH:8]2', 'COc2ccc1c(OC)cc(=O)oc1c2', '[CH3:56]O[c:163]2[cH:112][cH:124][c:109]1[c:166](O[CH3:56])[cH:87][c:163](=O)o[c:155]1[cH:100]2', '15 16 C:7001 11.32 -9.40 C:4001 18.65 -13.58 O 19.77 -8.68 C:6 13.75 -10.79 C:5 14.93 -11.49 C:3 18.58 -10.79 C:8 14.93 -8.68 O 12.54 -8.70 O 17.42 -12.90 O 17.42 -8.68 C:7 13.75 -9.40 C:4 17.42 -11.49 C:2 18.58 -9.40 C:9 16.13 -9.40 C:10 16.13 -10.79 1 8 1 2 9 1 3 13 2 4 5 1 4 11 2 5 15 2 6 12 2 6 13 1 7 11 1 7 14 2 8 11 1 9 12 1 10 13 1 10 14 1 12 15 1 14 15 1', '15 16 C 11.32 -9.40 C 18.65 -13.58 O 19.77 -8.68 C 13.75 -10.79 C 14.93 -11.49 C 18.58 -10.79 C 14.93 -8.68 O 12.54 -8.70 O 17.42 -12.90 O 17.42 -8.68 C 13.75 -9.40 C 17.42 -11.49 C 18.58 -9.40 C 16.13 -9.40 C 16.13 -10.79 1 8 1 2 9 1 3 13 2 4 5 1 4 11 2 5 15 2 6 12 2 6 13 1 7 11 1 7 14 2 8 11 1 9 12 1 10 13 1 10 14 1 12 15 1 14 15 1', '15 16 C:56 11.32 -9.40 C:56 18.65 -13.58 O 19.77 -8.68 C:112 13.75 -10.79 C:124 14.93 -11.49 C:87 18.58 -10.79 C:100 14.93 -8.68 O 12.54 -8.70 O 17.42 -12.90 O 17.42 -8.68 C:163 13.75 -9.40 C:166 17.42 -11.49 C:163 18.58 -9.40 C:155 16.13 -9.40 C:109 16.13 -10.79 1 8 1 2 9 1 3 13 2 4 5 1 4 11 2 5 15 2 6 12 2 6 13 1 7 11 1 7 14 2 8 11 1 9 12 1 10 13 1 10 14 1 12 15 1 14 15 1', 'C11H10O4', 206.115, 'C', 'thl15_4293_VII', 1262, 'C47-2', '14', '2', 1, NULL, NULL),
(7769, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:6][c:5]([CH3:5001])[c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8]2', 'COc2cc(C)c1ccc(=O)oc1c2', '[CH3:55]O[c:162]2[cH:113][c:137]([CH3:18])[c:111]1[cH:140][cH:112][c:161](=O)o[c:156]1[cH:98]2', '14 15 C:7001 11.33 -9.73 C:5001 14.92 -13.23 O 19.78 -9.01 C:3 18.59 -11.13 C:4 17.43 -11.83 C:6 13.76 -11.13 C:8 14.94 -9.01 O 12.55 -9.03 O 17.43 -9.01 C:7 13.76 -9.73 C:5 14.92 -11.83 C:2 18.59 -9.73 C:9 16.14 -9.73 C:10 16.14 -11.13 1 8 1 2 11 1 3 12 2 4 5 2 4 12 1 5 14 1 6 10 2 6 11 1 7 10 1 7 13 2 8 10 1 9 12 1 9 13 1 11 14 2 13 14 1', '14 15 C 11.33 -9.73 C 14.92 -13.23 O 19.78 -9.01 C 18.59 -11.13 C 17.43 -11.83 C 13.76 -11.13 C 14.94 -9.01 O 12.55 -9.03 O 17.43 -9.01 C 13.76 -9.73 C 14.92 -11.83 C 18.59 -9.73 C 16.14 -9.73 C 16.14 -11.13 1 8 1 2 11 1 3 12 2 4 5 2 4 12 1 5 14 1 6 10 2 6 11 1 7 10 1 7 13 2 8 10 1 9 12 1 9 13 1 11 14 2 13 14 1', '14 15 C:55 11.33 -9.73 C:18 14.92 -13.23 O 19.78 -9.01 C:112 18.59 -11.13 C:140 17.43 -11.83 C:113 13.76 -11.13 C:98 14.94 -9.01 O 12.55 -9.03 O 17.43 -9.01 C:162 13.76 -9.73 C:137 14.92 -11.83 C:161 18.59 -9.73 C:156 16.14 -9.73 C:111 16.14 -11.13 1 8 1 2 11 1 3 12 2 4 5 2 4 12 1 5 14 1 6 10 2 6 11 1 7 10 1 7 13 2 8 10 1 9 12 1 9 13 1 11 14 2 13 14 1', 'C11H10O3', 190.116, 'C', 'thl15_4293_VIII', 1262, 'C57-6', '14', '2', 1, NULL, NULL),
(7770, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:4001][c:4]1[cH:3][c:2](=O)o[c:9]2[cH:8][cH:7][c:6](O)[cH:5][c:10]12', 'Cc1cc(=O)oc2ccc(O)cc12', '[CH3:9999][c:154]1[cH:114][c:160](=O)o[c:146]2[cH:117][cH:120][c:152](O)[cH:109][c:120]12', '13 14 C:4001 16.85 -13.24 O 19.20 -9.01 O 11.94 -11.79 C:7 13.18 -9.73 C:8 14.33 -9.01 C:3 18.00 -11.12 C:5 14.33 -11.82 O 16.84 -9.01 C:6 13.18 -11.12 C:4 16.84 -11.82 C:2 18.00 -9.73 C:9 15.55 -9.73 C:10 15.55 -11.12 1 10 1 2 11 2 3 9 1 4 5 1 4 9 2 5 12 2 6 10 2 6 11 1 7 9 1 7 13 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C 16.85 -13.24 O 19.20 -9.01 O 11.94 -11.79 C 13.18 -9.73 C 14.33 -9.01 C 18.00 -11.12 C 14.33 -11.82 O 16.84 -9.01 C 13.18 -11.12 C 16.84 -11.82 C 18.00 -9.73 C 15.55 -9.73 C 15.55 -11.12 1 10 1 2 11 2 3 9 1 4 5 1 4 9 2 5 12 2 6 10 2 6 11 1 7 9 1 7 13 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C 16.85 -13.24 O 19.20 -9.01 O 11.94 -11.79 C:120 13.18 -9.73 C:117 14.33 -9.01 C:114 18.00 -11.12 C:109 14.33 -11.82 O 16.84 -9.01 C:152 13.18 -11.12 C:154 16.84 -11.82 C:160 18.00 -9.73 C:146 15.55 -9.73 C:120 15.55 -11.12 1 10 1 2 11 2 3 9 1 4 5 1 4 9 2 5 12 2 6 10 2 6 11 1 7 9 1 7 13 2 8 11 1 8 12 1 10 13 1 12 13 1', 'C10H8O3', 176.105, 'D', 'C46-8', 1522, 'C46-8', '18', '2', 1, NULL, NULL),
(7771, '', '', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:2]2[cH:3][cH:4][c:10]1[cH:5][cH:6][c:7](O)[c:8](O)[c:9]1o2', 'O=c2ccc1ccc(O)c(O)c1o2', 'O=[c:161]2[cH:112][cH:145][c:113]1[cH:119][cH:113][c:150](O)[c:133](O)[c:144]1o2', '13 14 O 19.21 -10.42 O 11.96 -10.49 O 14.35 -9.00 C:6 13.20 -12.54 C:3 18.01 -12.54 C:5 14.35 -13.24 C:4 16.85 -13.24 O 16.85 -10.42 C:7 13.20 -11.14 C:8 14.35 -10.42 C:2 18.01 -11.14 C:10 15.57 -12.54 C:9 15.57 -11.14 1 11 2 2 9 1 3 10 1 4 6 1 4 9 2 5 7 2 5 11 1 6 12 2 7 12 1 8 11 1 8 13 1 9 10 1 10 13 2 12 13 1', '13 14 O 19.21 -10.42 O 11.96 -10.49 O 14.35 -9.00 C 13.20 -12.54 C 18.01 -12.54 C 14.35 -13.24 C 16.85 -13.24 O 16.85 -10.42 C 13.20 -11.14 C 14.35 -10.42 C 18.01 -11.14 C 15.57 -12.54 C 15.57 -11.14 1 11 2 2 9 1 3 10 1 4 6 1 4 9 2 5 7 2 5 11 1 6 12 2 7 12 1 8 11 1 8 13 1 9 10 1 10 13 2 12 13 1', '13 14 O 19.21 -10.42 O 11.96 -10.49 O 14.35 -9.00 C:113 13.20 -12.54 C:112 18.01 -12.54 C:119 14.35 -13.24 C:145 16.85 -13.24 O 16.85 -10.42 C:150 13.20 -11.14 C:133 14.35 -10.42 C:161 18.01 -11.14 C:113 15.57 -12.54 C:144 15.57 -11.14 1 11 2 2 9 1 3 10 1 4 6 1 4 9 2 5 7 2 5 11 1 6 12 2 7 12 1 8 11 1 8 13 1 9 10 1 10 13 2 12 13 1', 'C9H6O4', 178.094, 'D', 'th31_2719_', 448, 'C78-4', '21', '2', 1, NULL, NULL),
(7772, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:5001][c:5]1[cH:6][cH:7][c:8]([CH3:8001])[c:9]2o[c:2](=O)[cH:3][cH:4][c:10]12', 'Cc1ccc(C)c2oc(=O)ccc12', '[CH3:17][c:133]1[cH:124][cH:132][c:123]([CH3:14])[c:152]2o[c:160](=O)[cH:115][cH:140][c:117]12', '13 14 C:5001 13.70 -13.99 C:8001 13.70 -8.34 O 18.57 -9.77 C:6 12.56 -11.89 C:7 12.56 -10.49 C:3 17.37 -11.89 C:4 16.21 -12.59 O 16.21 -9.77 C:5 13.70 -12.59 C:8 13.70 -9.77 C:2 17.37 -10.49 C:10 14.93 -11.89 C:9 14.93 -10.49 1 9 1 2 10 1 3 11 2 4 5 2 4 9 1 5 10 1 6 7 2 6 11 1 7 12 1 8 11 1 8 13 1 9 12 2 10 13 2 12 13 1', '13 14 C 13.70 -13.99 C 13.70 -8.34 O 18.57 -9.77 C 12.56 -11.89 C 12.56 -10.49 C 17.37 -11.89 C 16.21 -12.59 O 16.21 -9.77 C 13.70 -12.59 C 13.70 -9.77 C 17.37 -10.49 C 14.93 -11.89 C 14.93 -10.49 1 9 1 2 10 1 3 11 2 4 5 2 4 9 1 5 10 1 6 7 2 6 11 1 7 12 1 8 11 1 8 13 1 9 12 2 10 13 2 12 13 1', '13 14 C:17 13.70 -13.99 C:14 13.70 -8.34 O 18.57 -9.77 C:124 12.56 -11.89 C:132 12.56 -10.49 C:115 17.37 -11.89 C:140 16.21 -12.59 O 16.21 -9.77 C:133 13.70 -12.59 C:123 13.70 -9.77 C:160 17.37 -10.49 C:117 14.93 -11.89 C:152 14.93 -10.49 1 9 1 2 10 1 3 11 2 4 5 2 4 9 1 5 10 1 6 7 2 6 11 1 7 12 1 8 11 1 8 13 1 9 12 2 10 13 2 12 13 1', 'C11H10O2', 174.117, 'C', 'th31_2591_', 447, 'C58-4', '26', '2', 1, NULL, NULL),
(7773, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:6001][c:6]2[cH:7][c:8]([CH3:8001])[c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5]2', 'Cc2cc(C)c1oc(=O)ccc1c2', '[CH3:20][c:133]2[cH:133][c:125]([CH3:14])[c:150]1o[c:160](=O)[cH:115][cH:143][c:117]1[cH:125]2', '13 14 C:6001 11.98 -13.29 C:8001 14.33 -9.05 O 19.20 -10.47 C:3 18.01 -12.59 C:4 16.84 -13.29 C:7 13.19 -11.19 C:5 14.33 -13.29 O 16.84 -10.47 C:6 13.19 -12.59 C:8 14.33 -10.47 C:2 18.01 -11.19 C:10 15.56 -12.59 C:9 15.56 -11.19 1 9 1 2 10 1 3 11 2 4 5 2 4 11 1 5 12 1 6 9 2 6 10 1 7 9 1 7 12 2 8 11 1 8 13 1 10 13 2 12 13 1', '13 14 C 11.98 -13.29 C 14.33 -9.05 O 19.20 -10.47 C 18.01 -12.59 C 16.84 -13.29 C 13.19 -11.19 C 14.33 -13.29 O 16.84 -10.47 C 13.19 -12.59 C 14.33 -10.47 C 18.01 -11.19 C 15.56 -12.59 C 15.56 -11.19 1 9 1 2 10 1 3 11 2 4 5 2 4 11 1 5 12 1 6 9 2 6 10 1 7 9 1 7 12 2 8 11 1 8 13 1 10 13 2 12 13 1', '13 14 C:20 11.98 -13.29 C:14 14.33 -9.05 O 19.20 -10.47 C:115 18.01 -12.59 C:143 16.84 -13.29 C:133 13.19 -11.19 C:125 14.33 -13.29 O 16.84 -10.47 C:133 13.19 -12.59 C:125 14.33 -10.47 C:160 18.01 -11.19 C:117 15.56 -12.59 C:150 15.56 -11.19 1 9 1 2 10 1 3 11 2 4 5 2 4 11 1 5 12 1 6 9 2 6 10 1 7 9 1 7 12 2 8 11 1 8 13 1 10 13 2 12 13 1', 'C11H10O2', 174.117, 'C', 'th31_2591_', 447, 'C68-1', '26', '2', 1, NULL, NULL),
(7774, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001][c:7]2[cH:6][cH:5][c:10]1[c:4]([CH3:4001])[cH:3][c:2](=O)o[c:9]1[cH:8]2', 'Cc2ccc1c(C)cc(=O)oc1c2', '[CH3:22][c:143]2[cH:126][cH:125][c:118]1[c:153]([CH3:19])[cH:114][c:161](=O)o[c:154]1[cH:117]2', '13 14 C:7001 11.97 -9.06 C:4001 16.84 -13.29 O 19.21 -9.04 C:6 13.19 -11.16 C:5 14.32 -11.87 C:3 18.01 -11.16 C:8 14.32 -9.06 O 16.84 -9.06 C:7 13.19 -9.76 C:4 16.84 -11.87 C:2 18.01 -9.76 C:9 15.56 -9.76 C:10 15.56 -11.16 1 9 1 2 10 1 3 11 2 4 5 1 4 9 2 5 13 2 6 10 2 6 11 1 7 9 1 7 12 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C 11.97 -9.06 C 16.84 -13.29 O 19.21 -9.04 C 13.19 -11.16 C 14.32 -11.87 C 18.01 -11.16 C 14.32 -9.06 O 16.84 -9.06 C 13.19 -9.76 C 16.84 -11.87 C 18.01 -9.76 C 15.56 -9.76 C 15.56 -11.16 1 9 1 2 10 1 3 11 2 4 5 1 4 9 2 5 13 2 6 10 2 6 11 1 7 9 1 7 12 2 8 11 1 8 12 1 10 13 1 12 13 1', '13 14 C:22 11.97 -9.06 C:19 16.84 -13.29 O 19.21 -9.04 C:126 13.19 -11.16 C:125 14.32 -11.87 C:114 18.01 -11.16 C:117 14.32 -9.06 O 16.84 -9.06 C:143 13.19 -9.76 C:153 16.84 -11.87 C:161 18.01 -9.76 C:154 15.56 -9.76 C:118 15.56 -11.16 1 9 1 2 10 1 3 11 2 4 5 1 4 9 2 5 13 2 6 10 2 6 11 1 7 9 1 7 12 2 8 11 1 8 12 1 10 13 1 12 13 1', 'C11H10O2', 174.117, 'C', 'th37_2021_1e', 1724, 'C47-13', '39', '2', 1, NULL, NULL),
(7775, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:6001][c:6]2[cH:7][cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[c:5]2[CH3:5001]', 'Cc2ccc1oc(=O)ccc1c2C', '[CH3:20][c:133]2[cH:134][cH:114][c:153]1o[c:161](=O)[cH:116][cH:141][c:9999]1[c:134]2[CH3:15]', '13 14 C:6001 11.93 -11.87 C:5001 14.26 -13.27 O 19.16 -9.06 C:7 13.14 -9.76 C:3 17.98 -11.17 C:8 14.27 -9.06 C:4 16.80 -11.88 O 16.80 -9.06 C:6 13.14 -11.17 C:5 14.26 -11.87 C:2 17.98 -9.76 C:9 15.51 -9.76 C:10 15.51 -11.17 1 9 1 2 10 1 3 11 2 4 6 1 4 9 2 5 7 2 5 11 1 6 12 2 7 13 1 8 11 1 8 12 1 9 10 1 10 13 2 12 13 1', '13 14 C 11.93 -11.87 C 14.26 -13.27 O 19.16 -9.06 C 13.14 -9.76 C 17.98 -11.17 C 14.27 -9.06 C 16.80 -11.88 O 16.80 -9.06 C 13.14 -11.17 C 14.26 -11.87 C 17.98 -9.76 C 15.51 -9.76 C 15.51 -11.17 1 9 1 2 10 1 3 11 2 4 6 1 4 9 2 5 7 2 5 11 1 6 12 2 7 13 1 8 11 1 8 12 1 9 10 1 10 13 2 12 13 1', '13 14 C:20 11.93 -11.87 C:15 14.26 -13.27 O 19.16 -9.06 C:134 13.14 -9.76 C:116 17.98 -11.17 C:114 14.27 -9.06 C:141 16.80 -11.88 O 16.80 -9.06 C:133 13.14 -11.17 C:134 14.26 -11.87 C:161 17.98 -9.76 C:153 15.51 -9.76 C 15.51 -11.17 1 9 1 2 10 1 3 11 2 4 6 1 4 9 2 5 7 2 5 11 1 6 12 2 7 13 1 8 11 1 8 12 1 9 10 1 10 13 2 12 13 1', 'C11H10O2', 174.117, 'C', 'th37_2021_1c', 1724, 'C56-1', '39', '2', 1, NULL, NULL),
(7776, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:6001][c:6]2[cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8][c:7]2[CH3:7001]', 'Cc2cc1ccc(=O)oc1cc2C', '[CH3:19][c:133]2[cH:128][c:117]1[cH:144][cH:116][c:162](=O)o[c:153]1[cH:118][c:142]2[CH3:20]', '13 14 C:6001 11.98 -12.54 C:7001 11.98 -9.73 O 19.20 -9.71 C:3 18.02 -11.84 C:4 16.85 -12.55 C:5 14.32 -12.55 C:8 14.32 -9.73 O 16.85 -9.73 C:6 13.19 -11.84 C:7 13.19 -10.43 C:2 18.02 -10.43 C:10 15.56 -11.84 C:9 15.56 -10.43 1 9 1 2 10 1 3 11 2 4 5 2 4 11 1 5 12 1 6 9 1 6 12 2 7 10 1 7 13 2 8 11 1 8 13 1 9 10 2 12 13 1', '13 14 C 11.98 -12.54 C 11.98 -9.73 O 19.20 -9.71 C 18.02 -11.84 C 16.85 -12.55 C 14.32 -12.55 C 14.32 -9.73 O 16.85 -9.73 C 13.19 -11.84 C 13.19 -10.43 C 18.02 -10.43 C 15.56 -11.84 C 15.56 -10.43 1 9 1 2 10 1 3 11 2 4 5 2 4 11 1 5 12 1 6 9 1 6 12 2 7 10 1 7 13 2 8 11 1 8 13 1 9 10 2 12 13 1', '13 14 C:19 11.98 -12.54 C:20 11.98 -9.73 O 19.20 -9.71 C:116 18.02 -11.84 C:144 16.85 -12.55 C:128 14.32 -12.55 C:118 14.32 -9.73 O 16.85 -9.73 C:133 13.19 -11.84 C:142 13.19 -10.43 C:162 18.02 -10.43 C:117 15.56 -11.84 C:153 15.56 -10.43 1 9 1 2 10 1 3 11 2 4 5 2 4 11 1 5 12 1 6 9 1 6 12 2 7 10 1 7 13 2 8 11 1 8 13 1 9 10 2 12 13 1', 'C11H10O2', 174.117, 'C', 'th37_2021_', 1724, 'C67-61', '39', '2', 1, NULL, NULL),
(7777, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:6][cH:5][c:10]1[cH:4][c:3]([CH:3001]=[CH:3002][C:3003]([CH3:3004])([CH3:3005])O)[c:2](=O)o[c:9]1[cH:8]2', 'COc2ccc1cc(C=CC(C)(C)O)c(=O)oc1c2', '[CH3:56]O[c:162]2[cH:113][cH:129][c:9999]1[cH:138][c:116]([CH:120]=[CH:142][C:72]([CH3:30])([CH3:30])O)[c:161](=O)o[c:154]1[cH:101]2', '19 20 C:7001 9.46 -9.75 C:3004 21.64 -11.12 C:3005 20.41 -13.22 O 17.91 -9.06 O 21.64 -12.52 C:3001 17.99 -11.82 C:3002 19.20 -11.12 C:6 11.88 -11.15 C:5 12.99 -11.85 C:4 15.56 -11.86 C:8 12.99 -9.06 O 10.67 -9.05 O 15.56 -9.06 C:7 11.88 -9.75 C:3 16.73 -11.15 C:2 16.73 -9.75 C:10 14.25 -11.15 C:9 14.25 -9.75 C:3003 20.41 -11.82 1 12 1 2 19 1 3 19 1 4 16 2 5 19 1 6 7 2 6 15 1 7 19 1 8 9 1 8 14 2 9 17 2 10 15 2 10 17 1 11 14 1 11 18 2 12 14 1 13 16 1 13 18 1 15 16 1 17 18 1', '19 20 C 9.46 -9.75 C 21.64 -11.12 C 20.41 -13.22 O 17.91 -9.06 O 21.64 -12.52 C 17.99 -11.82 C 19.20 -11.12 C 11.88 -11.15 C 12.99 -11.85 C 15.56 -11.86 C 12.99 -9.06 O 10.67 -9.05 O 15.56 -9.06 C 11.88 -9.75 C 16.73 -11.15 C 16.73 -9.75 C 14.25 -11.15 C 14.25 -9.75 C 20.41 -11.82 1 12 1 2 19 1 3 19 1 4 16 2 5 19 1 6 7 2 6 15 1 7 19 1 8 9 1 8 14 2 9 17 2 10 15 2 10 17 1 11 14 1 11 18 2 12 14 1 13 16 1 13 18 1 15 16 1 17 18 1', '19 20 C:56 9.46 -9.75 C:30 21.64 -11.12 C:30 20.41 -13.22 O 17.91 -9.06 O 21.64 -12.52 C:120 17.99 -11.82 C:142 19.20 -11.12 C:113 11.88 -11.15 C:129 12.99 -11.85 C:138 15.56 -11.86 C:101 12.99 -9.06 O 10.67 -9.05 O 15.56 -9.06 C:162 11.88 -9.75 C:116 16.73 -11.15 C:161 16.73 -9.75 C 14.25 -11.15 C:154 14.25 -9.75 C:72 20.41 -11.82 1 12 1 2 19 1 3 19 1 4 16 2 5 19 1 6 7 2 6 15 1 7 19 1 8 9 1 8 14 2 9 17 2 10 15 2 10 17 1 11 14 1 11 18 2 12 14 1 13 16 1 13 18 1 15 16 1 17 18 1', 'C15H16O4', 260.158, 'C', 'jnp94_324_6', 1980, 'C37-4', '62', '2', 1, NULL, NULL),
(7778, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:5001]O[c:5]1[cH:6][cH:7][c:8](O[CH2:8001][CH:8002]=[C:8003]([CH3:8004])[CH3:8005])[c:9]2o[c:2](=O)[cH:3][cH:4][c:10]12', 'COc1ccc(OCC=C(C)C)c2oc(=O)ccc12', '[CH3:56]O[c:150]1[cH:104][cH:118][c:140](O[CH2:67][CH:120]=[C:138]([CH3:26])[CH3:18])[c:145]2o[c:160](=O)[cH:115][cH:139][c:110]12', '19 20 C:5001 16.80 -15.32 C:8004 10.73 -9.03 C:8005 11.94 -6.94 O 20.41 -10.43 C:8002 13.16 -9.03 C:6 14.35 -12.54 C:7 14.35 -11.13 C:3 19.19 -12.54 C:4 17.98 -13.23 C:8001 14.35 -8.34 O 15.58 -14.63 O 15.58 -9.03 O 17.98 -10.43 C:8003 11.94 -8.34 C:5 15.58 -13.23 C:8 15.58 -10.43 C:2 19.19 -11.13 C:10 16.80 -12.54 C:9 16.80 -11.13 1 11 1 2 14 1 3 14 1 4 17 2 5 10 1 5 14 2 6 7 2 6 15 1 7 16 1 8 9 2 8 17 1 9 18 1 10 12 1 11 15 1 12 16 1 13 17 1 13 19 1 15 18 2 16 19 2 18 19 1', '19 20 C 16.80 -15.32 C 10.73 -9.03 C 11.94 -6.94 O 20.41 -10.43 C 13.16 -9.03 C 14.35 -12.54 C 14.35 -11.13 C 19.19 -12.54 C 17.98 -13.23 C 14.35 -8.34 O 15.58 -14.63 O 15.58 -9.03 O 17.98 -10.43 C 11.94 -8.34 C 15.58 -13.23 C 15.58 -10.43 C 19.19 -11.13 C 16.80 -12.54 C 16.80 -11.13 1 11 1 2 14 1 3 14 1 4 17 2 5 10 1 5 14 2 6 7 2 6 15 1 7 16 1 8 9 2 8 17 1 9 18 1 10 12 1 11 15 1 12 16 1 13 17 1 13 19 1 15 18 2 16 19 2 18 19 1', '19 20 C:56 16.80 -15.32 C:26 10.73 -9.03 C:18 11.94 -6.94 O 20.41 -10.43 C:120 13.16 -9.03 C:104 14.35 -12.54 C:118 14.35 -11.13 C:115 19.19 -12.54 C:139 17.98 -13.23 C:67 14.35 -8.34 O 15.58 -14.63 O 15.58 -9.03 O 17.98 -10.43 C:138 11.94 -8.34 C:150 15.58 -13.23 C:140 15.58 -10.43 C:160 19.19 -11.13 C:110 16.80 -12.54 C:145 16.80 -11.13 1 11 1 2 14 1 3 14 1 4 17 2 5 10 1 5 14 2 6 7 2 6 15 1 7 16 1 8 9 2 8 17 1 9 18 1 10 12 1 11 15 1 12 16 1 13 17 1 13 19 1 15 18 2 16 19 2 18 19 1', 'C15H16O4', 260.158, 'C', 'cpb42_1550_1', 825, 'C58-2', '72', '2', 1, NULL, NULL),
(7779, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:6][cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[c:8]2O[CH2:8001][CH:8002]=[C:8003]([CH3:8004])[CH3:8005]', 'COc2ccc1ccc(=O)oc1c2OCC=C(C)C', '[CH3:56]O[c:156]2[cH:108][cH:123][c:114]1[cH:144][cH:113][c:161](=O)o[c:148]1[c:135]2O[CH2:70][CH:120]=[C:139]([CH3:26])[CH3:18]', '19 20 C:7001 11.93 -12.18 C:8004 10.73 -10.09 C:8005 11.94 -8.00 O 20.41 -11.49 C:8002 13.15 -10.09 C:6 14.36 -13.60 C:3 19.19 -13.60 C:5 15.59 -14.30 C:4 17.98 -14.30 C:8001 14.36 -9.40 O 13.15 -11.49 O 15.59 -10.09 O 17.98 -11.49 C:8003 11.93 -9.40 C:7 14.36 -12.19 C:8 15.59 -11.49 C:2 19.19 -12.19 C:10 16.80 -13.60 C:9 16.80 -12.19 1 11 1 2 14 1 3 14 1 4 17 2 5 10 1 5 14 2 6 8 1 6 15 2 7 9 2 7 17 1 8 18 2 9 18 1 10 12 1 11 15 1 12 16 1 13 17 1 13 19 1 15 16 1 16 19 2 18 19 1', '19 20 C 11.93 -12.18 C 10.73 -10.09 C 11.94 -8.00 O 20.41 -11.49 C 13.15 -10.09 C 14.36 -13.60 C 19.19 -13.60 C 15.59 -14.30 C 17.98 -14.30 C 14.36 -9.40 O 13.15 -11.49 O 15.59 -10.09 O 17.98 -11.49 C 11.93 -9.40 C 14.36 -12.19 C 15.59 -11.49 C 19.19 -12.19 C 16.80 -13.60 C 16.80 -12.19 1 11 1 2 14 1 3 14 1 4 17 2 5 10 1 5 14 2 6 8 1 6 15 2 7 9 2 7 17 1 8 18 2 9 18 1 10 12 1 11 15 1 12 16 1 13 17 1 13 19 1 15 16 1 16 19 2 18 19 1', '19 20 C:56 11.93 -12.18 C:26 10.73 -10.09 C:18 11.94 -8.00 O 20.41 -11.49 C:120 13.15 -10.09 C:108 14.36 -13.60 C:113 19.19 -13.60 C:123 15.59 -14.30 C:144 17.98 -14.30 C:70 14.36 -9.40 O 13.15 -11.49 O 15.59 -10.09 O 17.98 -11.49 C:139 11.93 -9.40 C:156 14.36 -12.19 C:135 15.59 -11.49 C:161 19.19 -12.19 C:114 16.80 -13.60 C:148 16.80 -12.19 1 11 1 2 14 1 3 14 1 4 17 2 5 10 1 5 14 2 6 8 1 6 15 2 7 9 2 7 17 1 8 18 2 9 18 1 10 12 1 11 15 1 12 16 1 13 17 1 13 19 1 15 16 1 16 19 2 18 19 1', 'C15H16O4', 260.158, 'C', 'cpb42_1550_4', 825, 'C78-8', '72', '2', 1, NULL, NULL),
(7780, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:8001]O[c:8]1[c:7](O[CH2:7001][CH:7002]=[C:7003]([CH3:7005])[CH3:7004])[cH:6][cH:5][c:10]2[cH:4][cH:3][c:2](=O)o[c:9]12', 'COc1c(OCC=C(C)C)ccc2ccc(=O)oc12', '[CH3:61]O[c:137]1[c:155](O[CH2:66][CH:119]=[C:139]([CH3:18])[CH3:26])[cH:110][cH:123][c:114]2[cH:144][cH:113][c:161](=O)o[c:149]12', '19 20 C:8001 18.05 -8.69 C:7005 10.74 -12.89 C:7004 9.53 -10.79 O 21.65 -10.78 C:7002 11.96 -10.79 C:6 15.60 -12.89 C:3 20.43 -12.89 C:5 16.83 -13.60 C:4 19.22 -13.60 C:7001 13.18 -11.48 O 16.83 -9.39 O 14.39 -10.79 O 19.22 -10.79 C:7003 10.74 -11.48 C:7 15.60 -11.48 C:8 16.83 -10.79 C:2 20.43 -11.47 C:10 18.05 -12.89 C:9 18.05 -11.48 1 11 1 2 14 1 3 14 1 4 17 2 5 10 1 5 14 2 6 8 1 6 15 2 7 9 2 7 17 1 8 18 2 9 18 1 10 12 1 11 16 1 12 15 1 13 17 1 13 19 1 15 16 1 16 19 2 18 19 1', '19 20 C 18.05 -8.69 C 10.74 -12.89 C 9.53 -10.79 O 21.65 -10.78 C 11.96 -10.79 C 15.60 -12.89 C 20.43 -12.89 C 16.83 -13.60 C 19.22 -13.60 C 13.18 -11.48 O 16.83 -9.39 O 14.39 -10.79 O 19.22 -10.79 C 10.74 -11.48 C 15.60 -11.48 C 16.83 -10.79 C 20.43 -11.47 C 18.05 -12.89 C 18.05 -11.48 1 11 1 2 14 1 3 14 1 4 17 2 5 10 1 5 14 2 6 8 1 6 15 2 7 9 2 7 17 1 8 18 2 9 18 1 10 12 1 11 16 1 12 15 1 13 17 1 13 19 1 15 16 1 16 19 2 18 19 1', '19 20 C:61 18.05 -8.69 C:18 10.74 -12.89 C:26 9.53 -10.79 O 21.65 -10.78 C:119 11.96 -10.79 C:110 15.60 -12.89 C:113 20.43 -12.89 C:123 16.83 -13.60 C:144 19.22 -13.60 C:66 13.18 -11.48 O 16.83 -9.39 O 14.39 -10.79 O 19.22 -10.79 C:139 10.74 -11.48 C:155 15.60 -11.48 C:137 16.83 -10.79 C:161 20.43 -11.47 C:114 18.05 -12.89 C:149 18.05 -11.48 1 11 1 2 14 1 3 14 1 4 17 2 5 10 1 5 14 2 6 8 1 6 15 2 7 9 2 7 17 1 8 18 2 9 18 1 10 12 1 11 16 1 12 15 1 13 17 1 13 19 1 15 16 1 16 19 2 18 19 1', 'C15H16O4', 260.158, 'C', 'cpb42_1550_3', 825, 'C78-9', '72', '2', 1, NULL, NULL),
(7781, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:6001]O[c:6]2[cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[cH:8][c:7]2O', 'COc2cc1ccc(=O)oc1cc2O', '[CH3:55]O[c:143]2[cH:107][c:111]1[cH:142][cH:113][c:160](=O)o[c:150]1[cH:103][c:149]2O', '14 15 C:6001 11.30 -11.84 O 19.79 -9.75 O 12.51 -9.75 C:3 18.58 -11.84 C:4 17.37 -12.54 C:8 14.95 -9.75 C:5 14.95 -12.54 O 12.51 -12.54 O 17.37 -9.75 C:7 13.73 -10.45 C:6 13.73 -11.84 C:2 18.58 -10.45 C:10 16.16 -11.84 C:9 16.16 -10.45 1 8 1 2 12 2 3 10 1 4 5 2 4 12 1 5 13 1 6 10 1 6 14 2 7 11 1 7 13 2 8 11 1 9 12 1 9 14 1 10 11 2 13 14 1', '14 15 C 11.30 -11.84 O 19.79 -9.75 O 12.51 -9.75 C 18.58 -11.84 C 17.37 -12.54 C 14.95 -9.75 C 14.95 -12.54 O 12.51 -12.54 O 17.37 -9.75 C 13.73 -10.45 C 13.73 -11.84 C 18.58 -10.45 C 16.16 -11.84 C 16.16 -10.45 1 8 1 2 12 2 3 10 1 4 5 2 4 12 1 5 13 1 6 10 1 6 14 2 7 11 1 7 13 2 8 11 1 9 12 1 9 14 1 10 11 2 13 14 1', '14 15 C:55 11.30 -11.84 O 19.79 -9.75 O 12.51 -9.75 C:113 18.58 -11.84 C:142 17.37 -12.54 C:103 14.95 -9.75 C:107 14.95 -12.54 O 12.51 -12.54 O 17.37 -9.75 C:149 13.73 -10.45 C:143 13.73 -11.84 C:160 18.58 -10.45 C:111 16.16 -11.84 C:150 16.16 -10.45 1 8 1 2 12 2 3 10 1 4 5 2 4 12 1 5 13 1 6 10 1 6 14 2 7 11 1 7 13 2 8 11 1 9 12 1 9 14 1 10 11 2 13 14 1', 'C10H8O4', 192.105, 'C', 'ph28_1550_1', 2068, 'C67-4', '76', '2', 1, NULL, NULL),
(7782, 'Dehydrogejerin ', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5][c:6]2[C:6001](=O)[CH:6002]=[C:6003]([CH3:6004])[CH3:6005]', 'COc2cc1oc(=O)ccc1cc2C(=O)C=C(C)C', '[CH3:9999]O[c:161]2[cH:100][c:157]1o[c:157](=O)[cH:114][cH:143][c:112]1[cH:130][c:128]2[C:190](=O)[CH:125]=[C:139]([CH3:28])[CH3:21]', '19 20 C:7001 12.51 -9.75 C:6004 10.08 -11.15 C:6005 11.31 -13.25 O 13.72 -13.25 O 21.01 -9.05 C:6002 12.51 -11.15 C:3 19.80 -11.14 C:4 18.59 -11.84 C:5 16.16 -11.84 C:8 16.16 -9.05 O 13.72 -9.05 O 18.59 -9.05 C:6003 11.31 -11.85 C:6001 13.72 -11.85 C:7 14.93 -9.75 C:6 14.93 -11.14 C:2 19.80 -9.75 C:10 17.38 -11.14 C:9 17.38 -9.75 1 11 1 2 13 1 3 13 1 4 14 2 5 17 2 6 13 2 6 14 1 7 8 2 7 17 1 8 18 1 9 16 1 9 18 2 10 15 1 10 19 2 11 15 1 12 17 1 12 19 1 14 16 1 15 16 2 18 19 1', '19 20 C 12.51 -9.75 C 10.08 -11.15 C 11.31 -13.25 O 13.72 -13.25 O 21.01 -9.05 C 12.51 -11.15 C 19.80 -11.14 C 18.59 -11.84 C 16.16 -11.84 C 16.16 -9.05 O 13.72 -9.05 O 18.59 -9.05 C 11.31 -11.85 C 13.72 -11.85 C 14.93 -9.75 C 14.93 -11.14 C 19.80 -9.75 C 17.38 -11.14 C 17.38 -9.75 1 11 1 2 13 1 3 13 1 4 14 2 5 17 2 6 13 2 6 14 1 7 8 2 7 17 1 8 18 1 9 16 1 9 18 2 10 15 1 10 19 2 11 15 1 12 17 1 12 19 1 14 16 1 15 16 2 18 19 1', '19 20 C 12.51 -9.75 C:28 10.08 -11.15 C:21 11.31 -13.25 O 13.72 -13.25 O 21.01 -9.05 C:125 12.51 -11.15 C:114 19.80 -11.14 C:143 18.59 -11.84 C:130 16.16 -11.84 C:100 16.16 -9.05 O 13.72 -9.05 O 18.59 -9.05 C:139 11.31 -11.85 C:190 13.72 -11.85 C:161 14.93 -9.75 C:128 14.93 -11.14 C:157 19.80 -9.75 C:112 17.38 -11.14 C:157 17.38 -9.75 1 11 1 2 13 1 3 13 1 4 14 2 5 17 2 6 13 2 6 14 1 7 8 2 7 17 1 8 18 1 9 16 1 9 18 2 10 15 1 10 19 2 11 15 1 12 17 1 12 19 1 14 16 1 15 16 2 18 19 1', 'C15H14O4', 258.158, 'C', 'ph31_2094_2', 1033, 'C67-25', '88', '3', 1, NULL, NULL),
(7783, 'Albiflorin-1', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[cH:5][c:6]2[CH:6001](O)[C:6002](O[C:6201]([CH3:6202])=O)=[C:6003]([CH3:6004])[CH3:6005]', 'COc2cc1oc(=O)ccc1cc2C(O)C(OC(C)=O)=C(C)C', '[CH3:56]O[c:161]2[cH:100][c:157]1o[c:161](=O)[cH:114][cH:143][c:112]1[cH:130][c:122]2[CH:62](O)[C:157](O[C:171]([CH3:9999])=O)=[C:139]([CH3:21])[CH3:31]', '23 24 C:7001 13.72 -8.32 C:6202 11.31 -8.33 C:6004 10.08 -11.82 C:6005 11.31 -13.92 O 10.11 -10.45 O 21.02 -9.72 O 13.72 -13.92 C:3 19.81 -11.81 C:4 18.60 -12.51 C:8 16.16 -9.72 C:5 16.16 -12.51 O 13.72 -9.72 O 12.51 -10.42 O 18.60 -9.72 C:6201 11.31 -9.73 C:6003 11.31 -12.52 C:6002 12.51 -11.82 C:7 14.93 -10.42 C:6 14.93 -11.81 C:2 19.81 -10.42 C:10 17.39 -11.81 C:9 17.39 -10.42 C:6001 13.72 -12.52 1 12 1 2 15 1 3 16 1 4 16 1 5 15 2 6 20 2 7 23 1 8 9 2 8 20 1 9 21 1 10 18 1 10 22 2 11 19 1 11 21 2 12 18 1 13 15 1 13 17 1 14 20 1 14 22 1 16 17 2 17 23 1 18 19 2 19 23 1 21 22 1', '23 24 C 13.72 -8.32 C 11.31 -8.33 C 10.08 -11.82 C 11.31 -13.92 O 10.11 -10.45 O 21.02 -9.72 O 13.72 -13.92 C 19.81 -11.81 C 18.60 -12.51 C 16.16 -9.72 C 16.16 -12.51 O 13.72 -9.72 O 12.51 -10.42 O 18.60 -9.72 C 11.31 -9.73 C 11.31 -12.52 C 12.51 -11.82 C 14.93 -10.42 C 14.93 -11.81 C 19.81 -10.42 C 17.39 -11.81 C 17.39 -10.42 C 13.72 -12.52 1 12 1 2 15 1 3 16 1 4 16 1 5 15 2 6 20 2 7 23 1 8 9 2 8 20 1 9 21 1 10 18 1 10 22 2 11 19 1 11 21 2 12 18 1 13 15 1 13 17 1 14 20 1 14 22 1 16 17 2 17 23 1 18 19 2 19 23 1 21 22 1', '23 24 C:56 13.72 -8.32 C 11.31 -8.33 C:21 10.08 -11.82 C:31 11.31 -13.92 O 10.11 -10.45 O 21.02 -9.72 O 13.72 -13.92 C:114 19.81 -11.81 C:143 18.60 -12.51 C:100 16.16 -9.72 C:130 16.16 -12.51 O 13.72 -9.72 O 12.51 -10.42 O 18.60 -9.72 C:171 11.31 -9.73 C:139 11.31 -12.52 C:157 12.51 -11.82 C:161 14.93 -10.42 C:122 14.93 -11.81 C:161 19.81 -10.42 C:112 17.39 -11.81 C:157 17.39 -10.42 C:62 13.72 -12.52 1 12 1 2 15 1 3 16 1 4 16 1 5 15 2 6 20 2 7 23 1 8 9 2 8 20 1 9 21 1 10 18 1 10 22 2 11 19 1 11 21 2 12 18 1 13 15 1 13 17 1 14 20 1 14 22 1 16 17 2 17 23 1 18 19 2 19 23 1 21 22 1', 'C17H18O6', 318.178, 'C', 'ph31_2094_1', 1033, 'C67-27', '88', '2', 1, NULL, NULL),
(7784, 'Tinocordifolin', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:6]13[CH2:5][CH2:4][C:3]([CH3:14])=[CH:2][C:1](=O)[C@:10]1([CH3:15])[C@@H:9]2O[C@@H:8]2[C@H:7]3[C:11]([CH3:13])([CH3:12])O', '[H][C@@]13CCC(C)=CC(=O)[C@]1(C)[C@@H]2O[C@@H]2[C@H]3C(C)(C)O', '[H][C@@:57]13[CH2:37][CH2:21][C:169]([CH3:28])=[CH:122][C:203](=O)[C@:57]1([CH3:20])[C@@H:54]2O[C@@H:55]2[C@H:50]3[C:73]([CH3:25])([CH3:24])O', '19 21 H 14.73 -12.48 C:14 19.58 -12.25 C:13 13.64 -14.00 C:12 11.51 -12.77 C:15 15.49 -8.75 O 16.85 -8.28 O 12.23 -13.99 C:2 18.05 -10.41 C:4 17.26 -12.85 C:5 15.85 -12.73 O 13.06 -8.77 C:3 18.24 -11.82 C:1 16.85 -9.68 C:8 13.20 -10.18 C:9 14.35 -9.33 C:7 13.64 -11.54 C:11 12.93 -12.77 C:6 15.07 -11.54 C:10 15.50 -10.18 18 1 -2 2 12 1 3 17 1 4 17 1 19 5 -2 6 13 2 7 17 1 8 12 2 8 13 1 9 10 1 9 12 1 10 18 1 14 11 -1 15 11 -1 13 19 1 14 15 1 14 16 1 15 19 1 16 17 -2 16 18 1 18 19 1', '19 21 H 14.73 -12.48 C 19.58 -12.25 C 13.64 -14.00 C 11.51 -12.77 C 15.49 -8.75 O 16.85 -8.28 O 12.23 -13.99 C 18.05 -10.41 C 17.26 -12.85 C 15.85 -12.73 O 13.06 -8.77 C 18.24 -11.82 C 16.85 -9.68 C 13.20 -10.18 C 14.35 -9.33 C 13.64 -11.54 C 12.93 -12.77 C 15.07 -11.54 C 15.50 -10.18 18 1 -2 2 12 1 3 17 1 4 17 1 19 5 -2 6 13 2 7 17 1 8 12 2 8 13 1 9 10 1 9 12 1 10 18 1 14 11 -1 15 11 -1 13 19 1 14 15 1 14 16 1 15 19 1 16 17 -2 16 18 1 18 19 1', '19 21 H 14.73 -12.48 C:28 19.58 -12.25 C:25 13.64 -14.00 C:24 11.51 -12.77 C:20 15.49 -8.75 O 16.85 -8.28 O 12.23 -13.99 C:122 18.05 -10.41 C:21 17.26 -12.85 C:37 15.85 -12.73 O 13.06 -8.77 C:169 18.24 -11.82 C:203 16.85 -9.68 C:55 13.20 -10.18 C:54 14.35 -9.33 C:50 13.64 -11.54 C:73 12.93 -12.77 C:57 15.07 -11.54 C:57 15.50 -10.18 18 1 -2 2 12 1 3 17 1 4 17 1 19 5 -2 6 13 2 7 17 1 8 12 2 8 13 1 9 10 1 9 12 1 10 18 1 14 11 -1 15 11 -1 13 19 1 14 15 1 14 16 1 15 19 1 16 17 -2 16 18 1 18 19 1', 'C15H22O3', 250.167, 'C', 'ph49_1343_1', 1493, '', '', '1', 35, NULL, NULL),
(7785, 'Tinocordifolioside', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:6]13[CH2:5][CH2:4][C:3]([CH3:14])=[CH:2][C:1](=O)[C@:10]1([CH3:15])[C@@H:9]2O[C@@H:8]2[C@H:7]3[C:11]([CH3:12])([CH3:13])O[C@@H:101]4O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O', '[H][C@@]13CCC(C)=CC(=O)[C@]1(C)[C@@H]2O[C@@H]2[C@H]3C(C)(C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O', '[H][C@@:57]13[CH2:37][CH2:20][C:171]([CH3:24])=[CH:121][C:205](=O)[C@:57]1([CH3:20])[C@@H:54]2O[C@@H:55]2[C@H:49]3[C:80]([CH3:24])([CH3:24])O[C@@H:97]4O[C@H:74]([CH2:62]O)[C@@H:70](O)[C@H:77](O)[C@H:75]4O', '30 33 H 17.15 -11.25 C:14 22.03 -11.02 C:12 13.93 -11.54 C:13 16.06 -12.77 C:15 17.91 -7.53 O 19.27 -7.05 O 11.11 -9.13 O 10.46 -15.20 O 9.06 -12.77 O 13.24 -15.20 C:2 20.48 -9.19 C:106 10.43 -10.36 C:4 19.69 -11.62 C:5 18.27 -11.50 O 12.54 -11.55 O 15.48 -7.55 O 14.65 -12.76 C:3 20.68 -10.60 C:1 19.27 -8.46 C:103 11.16 -13.98 C:104 10.46 -12.77 C:102 12.55 -13.98 C:105 11.15 -11.56 C:101 13.25 -12.77 C:8 15.62 -8.96 C:9 16.77 -8.12 C:7 16.06 -10.32 C:11 15.35 -11.54 C:6 17.49 -10.32 C:10 17.92 -8.96 29 1 -2 2 18 1 3 28 1 4 28 1 30 5 -2 6 19 2 7 12 1 20 8 -1 21 9 -2 22 10 -2 11 18 2 11 19 1 23 12 -1 13 14 1 13 18 1 14 29 1 15 23 1 15 24 1 25 16 -1 26 16 -1 24 17 -1 17 28 1 19 30 1 20 21 1 20 22 1 21 23 1 22 24 1 25 26 1 25 27 1 26 30 1 27 28 -2 27 29 1 29 30 1', '30 33 H 17.15 -11.25 C 22.03 -11.02 C 13.93 -11.54 C 16.06 -12.77 C 17.91 -7.53 O 19.27 -7.05 O 11.11 -9.13 O 10.46 -15.20 O 9.06 -12.77 O 13.24 -15.20 C 20.48 -9.19 C 10.43 -10.36 C 19.69 -11.62 C 18.27 -11.50 O 12.54 -11.55 O 15.48 -7.55 O 14.65 -12.76 C 20.68 -10.60 C 19.27 -8.46 C 11.16 -13.98 C 10.46 -12.77 C 12.55 -13.98 C 11.15 -11.56 C 13.25 -12.77 C 15.62 -8.96 C 16.77 -8.12 C 16.06 -10.32 C 15.35 -11.54 C 17.49 -10.32 C 17.92 -8.96 29 1 -2 2 18 1 3 28 1 4 28 1 30 5 -2 6 19 2 7 12 1 20 8 -1 21 9 -2 22 10 -2 11 18 2 11 19 1 23 12 -1 13 14 1 13 18 1 14 29 1 15 23 1 15 24 1 25 16 -1 26 16 -1 24 17 -1 17 28 1 19 30 1 20 21 1 20 22 1 21 23 1 22 24 1 25 26 1 25 27 1 26 30 1 27 28 -2 27 29 1 29 30 1', '30 33 H 17.15 -11.25 C:24 22.03 -11.02 C:24 13.93 -11.54 C:24 16.06 -12.77 C:20 17.91 -7.53 O 19.27 -7.05 O 11.11 -9.13 O 10.46 -15.20 O 9.06 -12.77 O 13.24 -15.20 C:121 20.48 -9.19 C:62 10.43 -10.36 C:20 19.69 -11.62 C:37 18.27 -11.50 O 12.54 -11.55 O 15.48 -7.55 O 14.65 -12.76 C:171 20.68 -10.60 C:205 19.27 -8.46 C:77 11.16 -13.98 C:70 10.46 -12.77 C:75 12.55 -13.98 C:74 11.15 -11.56 C:97 13.25 -12.77 C:55 15.62 -8.96 C:54 16.77 -8.12 C:49 16.06 -10.32 C:80 15.35 -11.54 C:57 17.49 -10.32 C:57 17.92 -8.96 29 1 -2 2 18 1 3 28 1 4 28 1 30 5 -2 6 19 2 7 12 1 20 8 -1 21 9 -2 22 10 -2 11 18 2 11 19 1 23 12 -1 13 14 1 13 18 1 14 29 1 15 23 1 15 24 1 25 16 -1 26 16 -1 24 17 -1 17 28 1 19 30 1 20 21 1 20 22 1 21 23 1 22 24 1 25 26 1 25 27 1 26 30 1 27 28 -2 27 29 1 29 30 1', 'C21H32O8', 412.228, 'C', 'ph49_1343_2', 1493, '', '', '1', 35, NULL, NULL),
(7786, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:6]13[CH2:5][CH2:4][C:3]([CH3:14])=[CH:2][C:1](=O)[C@:10]1([CH3:15])[C@@H:9]2O[C@@H:8]2[C@H:7]3[C:11]([CH3:13])([CH3:12])O[C@@H:101]4O[C@H:105]([CH2:106]O[C:106001]([CH3:106002])=O)[C@@H:104](O[C:104001]([CH3:104002])=O)[C@H:103](O[C:103001]([CH3:103002])=O)[C@H:102]4O[C:102001]([CH3:102002])=O', '[H][C@@]13CCC(C)=CC(=O)[C@]1(C)[C@@H]2O[C@@H]2[C@H]3C(C)(C)O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O', '[H][C@@:57]13[CH2:36][CH2:20][C:170]([CH3:24])=[CH:121][C:203](=O)[C@:57]1([CH3:20])[C@@H:53]2O[C@@H:55]2[C@H:49]3[C:81]([CH3:23])([CH3:22])O[C@@H:95]4O[C@H:72]([CH2:62]O[C:9999]([CH3:9999])=O)[C@@H:69](O[C:9999]([CH3:9999])=O)[C@H:73](O[C:9999]([CH3:9999])=O)[C@H:72]4O[C:9999]([CH3:9999])=O', '42 45 H 18.22 -10.24 C:106002 12.12 -5.70 C:104002 8.02 -12.97 C:102002 16.39 -15.42 C:103002 11.52 -16.61 C:14 23.10 -10.01 C:13 17.12 -11.76 C:12 14.99 -10.53 C:15 18.98 -6.52 O 10.05 -6.94 O 10.12 -14.18 O 16.41 -12.99 O 13.62 -15.40 O 20.34 -6.04 C:2 21.55 -8.18 C:4 20.76 -10.61 C:106 11.49 -9.35 C:5 19.34 -10.49 O 12.17 -8.12 O 10.12 -11.76 O 14.30 -14.19 O 11.52 -14.19 O 13.60 -10.54 O 16.54 -6.54 O 15.71 -11.75 C:106001 11.45 -6.92 C:104001 9.42 -12.97 C:102001 15.70 -14.20 C:103001 12.22 -15.40 C:3 21.75 -9.59 C:1 20.34 -7.45 C:105 12.21 -10.55 C:101 14.31 -11.76 C:104 11.52 -11.76 C:102 13.61 -12.97 C:103 12.22 -12.97 C:8 16.68 -7.95 C:9 17.83 -7.11 C:7 17.12 -9.31 C:11 16.41 -10.53 C:6 18.56 -9.31 C:10 18.99 -7.95 41 1 -2 2 26 1 3 27 1 4 28 1 5 29 1 6 30 1 7 40 1 8 40 1 42 9 -2 10 26 2 11 27 2 12 28 2 13 29 2 14 31 2 15 30 2 15 31 1 16 18 1 16 30 1 17 19 1 32 17 -1 18 41 1 19 26 1 20 27 1 34 20 -2 21 28 1 35 21 -2 22 29 1 36 22 -1 23 32 1 23 33 1 37 24 -1 38 24 -1 33 25 -1 25 40 1 31 42 1 32 34 1 33 35 1 34 36 1 35 36 1 37 38 1 37 39 1 38 42 1 39 40 -2 39 41 1 41 42 1', '42 45 H 18.22 -10.24 C 12.12 -5.70 C 8.02 -12.97 C 16.39 -15.42 C 11.52 -16.61 C 23.10 -10.01 C 17.12 -11.76 C 14.99 -10.53 C 18.98 -6.52 O 10.05 -6.94 O 10.12 -14.18 O 16.41 -12.99 O 13.62 -15.40 O 20.34 -6.04 C 21.55 -8.18 C 20.76 -10.61 C 11.49 -9.35 C 19.34 -10.49 O 12.17 -8.12 O 10.12 -11.76 O 14.30 -14.19 O 11.52 -14.19 O 13.60 -10.54 O 16.54 -6.54 O 15.71 -11.75 C 11.45 -6.92 C 9.42 -12.97 C 15.70 -14.20 C 12.22 -15.40 C 21.75 -9.59 C 20.34 -7.45 C 12.21 -10.55 C 14.31 -11.76 C 11.52 -11.76 C 13.61 -12.97 C 12.22 -12.97 C 16.68 -7.95 C 17.83 -7.11 C 17.12 -9.31 C 16.41 -10.53 C 18.56 -9.31 C 18.99 -7.95 41 1 -2 2 26 1 3 27 1 4 28 1 5 29 1 6 30 1 7 40 1 8 40 1 42 9 -2 10 26 2 11 27 2 12 28 2 13 29 2 14 31 2 15 30 2 15 31 1 16 18 1 16 30 1 17 19 1 32 17 -1 18 41 1 19 26 1 20 27 1 34 20 -2 21 28 1 35 21 -2 22 29 1 36 22 -1 23 32 1 23 33 1 37 24 -1 38 24 -1 33 25 -1 25 40 1 31 42 1 32 34 1 33 35 1 34 36 1 35 36 1 37 38 1 37 39 1 38 42 1 39 40 -2 39 41 1 41 42 1', '42 45 H 18.22 -10.24 C 12.12 -5.70 C 8.02 -12.97 C 16.39 -15.42 C 11.52 -16.61 C:24 23.10 -10.01 C:23 17.12 -11.76 C:22 14.99 -10.53 C:20 18.98 -6.52 O 10.05 -6.94 O 10.12 -14.18 O 16.41 -12.99 O 13.62 -15.40 O 20.34 -6.04 C:121 21.55 -8.18 C:20 20.76 -10.61 C:62 11.49 -9.35 C:36 19.34 -10.49 O 12.17 -8.12 O 10.12 -11.76 O 14.30 -14.19 O 11.52 -14.19 O 13.60 -10.54 O 16.54 -6.54 O 15.71 -11.75 C 11.45 -6.92 C 9.42 -12.97 C 15.70 -14.20 C 12.22 -15.40 C:170 21.75 -9.59 C:203 20.34 -7.45 C:72 12.21 -10.55 C:95 14.31 -11.76 C:69 11.52 -11.76 C:72 13.61 -12.97 C:73 12.22 -12.97 C:55 16.68 -7.95 C:53 17.83 -7.11 C:49 17.12 -9.31 C:81 16.41 -10.53 C:57 18.56 -9.31 C:57 18.99 -7.95 41 1 -2 2 26 1 3 27 1 4 28 1 5 29 1 6 30 1 7 40 1 8 40 1 42 9 -2 10 26 2 11 27 2 12 28 2 13 29 2 14 31 2 15 30 2 15 31 1 16 18 1 16 30 1 17 19 1 32 17 -1 18 41 1 19 26 1 20 27 1 34 20 -2 21 28 1 35 21 -2 22 29 1 36 22 -1 23 32 1 23 33 1 37 24 -1 38 24 -1 33 25 -1 25 40 1 31 42 1 32 34 1 33 35 1 34 36 1 35 36 1 37 38 1 37 39 1 38 42 1 39 40 -2 39 41 1 41 42 1', 'C29H40O12', 580.311, 'C', 'ph49_1343_3', 1493, '', '', '1', 35, NULL, NULL),
(7788, 'Crispane', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@:5]12[CH2:4][CH2:3][CH2:2][CH2:1][C@:10]1([CH3:14])[C:9]([CH3:15])=[CH:8][C@H:7](O[C:7001](=O)[C:7002]([CH3:7005])=[CH:7003][CH3:7004])[C@:6]2(O)[CH:11]([CH3:13])[CH3:12]', '[H][C@]12CCCC[C@]1(C)C(C)=C[C@H](OC(=O)C(C)=CC)[C@]2(O)C(C)C', '[H][C@:83]12[CH2:56][CH2:25][CH2:23][CH2:54][C@:77]1([CH3:9999])[C:122]([CH3:26])=[CH:9999][C@H:30](O[C:167](=O)[C:128]([CH3:21])=[CH:139][CH3:16])[C@:32]2(O)[CH:27]([CH3:14])[CH3:21]', '24 25 H 13.10 -12.48 C:7004 17.97 -14.18 C:7005 20.43 -11.40 C:15 14.32 -7.83 C:13 14.45 -14.50 C:12 12.31 -13.32 C:14 13.12 -8.52 O 17.99 -9.99 O 15.10 -13.27 C:7003 19.20 -13.49 C:8 15.56 -9.94 C:2 10.65 -9.94 C:3 10.65 -11.36 C:1 11.87 -9.23 C:4 11.87 -12.08 O 16.77 -12.07 C:7002 19.21 -12.09 C:9 14.32 -9.23 C:7001 17.99 -11.38 C:11 13.71 -13.32 C:7 15.56 -11.36 C:10 13.10 -9.94 C:5 13.10 -11.36 C:6 14.36 -12.08 23 1 -2 2 10 1 3 17 1 4 18 1 5 20 1 6 20 1 22 7 -1 8 19 2 24 9 -1 10 17 2 11 18 2 11 21 1 12 13 1 12 14 1 13 15 1 14 22 1 15 23 1 16 19 1 21 16 -2 17 19 1 18 22 1 24 20 -2 21 24 1 22 23 1 23 24 1', '24 25 H 13.10 -12.48 C 17.97 -14.18 C 20.43 -11.40 C 14.32 -7.83 C 14.45 -14.50 C 12.31 -13.32 C 13.12 -8.52 O 17.99 -9.99 O 15.10 -13.27 C 19.20 -13.49 C 15.56 -9.94 C 10.65 -9.94 C 10.65 -11.36 C 11.87 -9.23 C 11.87 -12.08 O 16.77 -12.07 C 19.21 -12.09 C 14.32 -9.23 C 17.99 -11.38 C 13.71 -13.32 C 15.56 -11.36 C 13.10 -9.94 C 13.10 -11.36 C 14.36 -12.08 23 1 -2 2 10 1 3 17 1 4 18 1 5 20 1 6 20 1 22 7 -1 8 19 2 24 9 -1 10 17 2 11 18 2 11 21 1 12 13 1 12 14 1 13 15 1 14 22 1 15 23 1 16 19 1 21 16 -2 17 19 1 18 22 1 24 20 -2 21 24 1 22 23 1 23 24 1', '24 25 H 13.10 -12.48 C:16 17.97 -14.18 C:21 20.43 -11.40 C:26 14.32 -7.83 C:14 14.45 -14.50 C:21 12.31 -13.32 C 13.12 -8.52 O 17.99 -9.99 O 15.10 -13.27 C:139 19.20 -13.49 C 15.56 -9.94 C:23 10.65 -9.94 C:25 10.65 -11.36 C:54 11.87 -9.23 C:56 11.87 -12.08 O 16.77 -12.07 C:128 19.21 -12.09 C:122 14.32 -9.23 C:167 17.99 -11.38 C:27 13.71 -13.32 C:30 15.56 -11.36 C:77 13.10 -9.94 C:83 13.10 -11.36 C:32 14.36 -12.08 23 1 -2 2 10 1 3 17 1 4 18 1 5 20 1 6 20 1 22 7 -1 8 19 2 24 9 -1 10 17 2 11 18 2 11 21 1 12 13 1 12 14 1 13 15 1 14 22 1 15 23 1 16 19 1 21 16 -2 17 19 1 18 22 1 24 20 -2 21 24 1 22 23 1 23 24 1', 'C20H32O3', 320.22, 'C', 'ph49_1719_1b', 123, '', '', '1', 35, NULL, NULL),
(7789, 'Lasidiol angelate', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[CH3:10004][CH:10003]=[C:10002]([CH3:10005])[C:10001](=O)O[C@@H:10]1[CH:9]=[C:8]([CH3:15])[CH2:7][CH2:6][C@:5]2(O)[C@@H:4]([CH:11]([CH3:12])[CH3:13])[CH2:3][CH2:2][C@:1]12[CH3:14]', 'CC=C(C)C(=O)O[C@@H]1C=C(C)CC[C@]2(O)[C@@H](C(C)C)CC[C@]12C', '[CH3:16][CH:138]=[C:128]([CH3:21])[C:167](=O)O[C@@H:77]1[CH:122]=[C:142]([CH3:26])[CH2:30][CH2:35][C@:83]2(O)[C@@H:56]([CH:27]([CH3:21])[CH3:23])[CH2:25][CH2:36][C@:54]12[CH3:9999]', '23 24 C:10004 20.18 -7.62 C:15 18.91 -13.25 C:10005 18.61 -10.98 C:12 10.93 -13.75 C:13 13.04 -14.96 C:14 14.86 -9.82 O 17.78 -7.37 O 14.01 -13.85 C:10003 20.03 -9.00 C:9 17.41 -11.43 C:7 16.62 -13.83 C:3 12.60 -11.23 C:6 15.22 -13.71 C:2 13.73 -10.39 O 16.35 -9.32 C:8 17.59 -12.82 C:10002 18.75 -9.57 C:10001 17.63 -8.75 C:11 12.34 -13.75 C:10 16.20 -10.71 C:4 13.04 -12.53 C:1 14.87 -11.23 C:5 14.43 -12.53 1 9 1 2 16 1 3 17 1 4 19 1 5 19 1 22 6 -1 7 18 2 23 8 -1 9 17 2 10 16 2 10 20 1 11 13 1 11 16 1 12 14 1 12 21 1 13 23 1 14 22 1 15 18 1 20 15 -2 17 18 1 21 19 -1 20 22 1 21 23 1 22 23 1', '23 24 C 20.18 -7.62 C 18.91 -13.25 C 18.61 -10.98 C 10.93 -13.75 C 13.04 -14.96 C 14.86 -9.82 O 17.78 -7.37 O 14.01 -13.85 C 20.03 -9.00 C 17.41 -11.43 C 16.62 -13.83 C 12.60 -11.23 C 15.22 -13.71 C 13.73 -10.39 O 16.35 -9.32 C 17.59 -12.82 C 18.75 -9.57 C 17.63 -8.75 C 12.34 -13.75 C 16.20 -10.71 C 13.04 -12.53 C 14.87 -11.23 C 14.43 -12.53 1 9 1 2 16 1 3 17 1 4 19 1 5 19 1 22 6 -1 7 18 2 23 8 -1 9 17 2 10 16 2 10 20 1 11 13 1 11 16 1 12 14 1 12 21 1 13 23 1 14 22 1 15 18 1 20 15 -2 17 18 1 21 19 -1 20 22 1 21 23 1 22 23 1', '23 24 C:16 20.18 -7.62 C:26 18.91 -13.25 C:21 18.61 -10.98 C:21 10.93 -13.75 C:23 13.04 -14.96 C 14.86 -9.82 O 17.78 -7.37 O 14.01 -13.85 C:138 20.03 -9.00 C:122 17.41 -11.43 C:30 16.62 -13.83 C:25 12.60 -11.23 C:35 15.22 -13.71 C:36 13.73 -10.39 O 16.35 -9.32 C:142 17.59 -12.82 C:128 18.75 -9.57 C:167 17.63 -8.75 C:27 12.34 -13.75 C:77 16.20 -10.71 C:56 13.04 -12.53 C:54 14.87 -11.23 C:83 14.43 -12.53 1 9 1 2 16 1 3 17 1 4 19 1 5 19 1 22 6 -1 7 18 2 23 8 -1 9 17 2 10 16 2 10 20 1 11 13 1 11 16 1 12 14 1 12 21 1 13 23 1 14 22 1 15 18 1 20 15 -2 17 18 1 21 19 -1 20 22 1 21 23 1 22 23 1', 'C20H32O3', 320.212, 'C', 'ph49_1719_2b', 123, '', '', '1', 35, NULL, NULL),
(7790, 'Apional', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:5001]O[c:5]1[cH:6][c:1]([CH:7]=[CH:8][CH:9]=O)[c:2](O[CH3:2001])[c:3]2O[CH2:3001]O[c:4]12', 'COc1cc(C=CC=O)c(OC)c2OCOc12', '[CH3:57]O[c:139]1[cH:106][c:120]([CH:148]=[CH:128][CH:194]=O)[c:138](O[CH3:60])[c:140]2O[CH2:102]O[c:140]12', '17 18 C:5001 13.03 -14.65 C:2001 15.46 -7.65 O 20.29 -10.44 C:9 19.08 -9.74 C:8 17.86 -10.44 C:7 16.65 -9.74 C:6 15.44 -11.84 C:3001 10.86 -11.14 O 14.24 -13.94 O 14.24 -8.34 O 11.68 -12.27 O 11.68 -10.01 C:1 15.44 -10.44 C:5 14.23 -12.54 C:2 14.23 -9.74 C:4 13.01 -11.84 C:3 13.01 -10.44 1 9 1 2 10 1 3 4 2 4 5 1 5 6 2 6 13 1 7 13 1 7 14 2 8 11 1 8 12 1 9 14 1 10 15 1 11 16 1 12 17 1 13 15 2 14 16 1 15 17 1 16 17 2', '17 18 C 13.03 -14.65 C 15.46 -7.65 O 20.29 -10.44 C 19.08 -9.74 C 17.86 -10.44 C 16.65 -9.74 C 15.44 -11.84 C 10.86 -11.14 O 14.24 -13.94 O 14.24 -8.34 O 11.68 -12.27 O 11.68 -10.01 C 15.44 -10.44 C 14.23 -12.54 C 14.23 -9.74 C 13.01 -11.84 C 13.01 -10.44 1 9 1 2 10 1 3 4 2 4 5 1 5 6 2 6 13 1 7 13 1 7 14 2 8 11 1 8 12 1 9 14 1 10 15 1 11 16 1 12 17 1 13 15 2 14 16 1 15 17 1 16 17 2', '17 18 C:57 13.03 -14.65 C:60 15.46 -7.65 O 20.29 -10.44 C:194 19.08 -9.74 C:128 17.86 -10.44 C:148 16.65 -9.74 C:106 15.44 -11.84 C:102 10.86 -11.14 O 14.24 -13.94 O 14.24 -8.34 O 11.68 -12.27 O 11.68 -10.01 C:120 15.44 -10.44 C:139 14.23 -12.54 C:138 14.23 -9.74 C:140 13.01 -11.84 C:140 13.01 -10.44 1 9 1 2 10 1 3 4 2 4 5 1 5 6 2 6 13 1 7 13 1 7 14 2 8 11 1 8 12 1 9 14 1 10 15 1 11 16 1 12 17 1 13 15 2 14 16 1 15 17 1 16 17 2', 'C12H12O5', 236.125, 'C', 'ph49_1719_3', 123, '', '', '1', 35, 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
(7792, 'Ilexhainanin A', '3b,30-Dihydroxyurs-12-ene-24,28-dioic Acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]2[C@:18]1([H])[C@@H:19]([CH3:29])[C@H:20]([CH2:30]O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@@:14]2([CH3:27])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@:5]5([H])[C@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]5([CH3:23])[C:24](=O)O', '[H][C@]34CC=C2[C@]1([H])[C@@H](C)[C@H](CO)CC[C@]1(C(=O)O)CC[C@@]2(C)[C@]3(C)CC[C@]5([H])[C@]4(C)CC[C@H](O)[C@]5(C)C(=O)O', '[H][C@:47]34[CH2:24][CH:126]=[C:139]2[C@:54]1([H])[C@@H:34]([CH3:17])[C@H:47]([CH2:65]O)[CH2:26][CH2:37][C@:48]1([C:180](=O)O)[CH2:25][CH2:29][C@@:43]2([CH3:24])[C@:40]3([CH3:17])[CH2:34][CH2:21][C@:57]5([H])[C@:38]4([CH3:14])[CH2:40][CH2:30][C@H:78](O)[C@:49]5([CH3:25])[C:181](=O)O', '39 43 H 14.37 -12.67 H 13.15 -14.90 H 18.05 -10.73 C:29 16.82 -7.41 C:27 16.82 -13.05 C:25 13.15 -10.94 C:26 15.61 -10.94 C:23 12.74 -15.66 O 9.61 -15.49 O 20.49 -12.32 O 20.49 -5.24 O 11.43 -17.01 O 21.72 -10.23 O 9.47 -14.45 C:12 15.61 -9.51 C:30 19.30 -5.94 C:2 10.69 -12.37 C:21 20.55 -8.07 C:11 14.37 -10.23 C:1 11.92 -11.65 C:6 14.37 -14.49 C:22 20.55 -9.51 C:15 18.05 -12.37 C:7 15.61 -13.77 C:16 19.30 -11.65 C:24 10.99 -15.68 C:28 20.49 -10.92 C:13 16.82 -10.23 C:19 18.05 -8.07 C:3 10.69 -13.77 C:20 19.30 -7.36 C:9 14.37 -11.65 C:5 13.15 -13.77 C:18 18.05 -9.51 C:14 16.82 -11.65 C:10 13.15 -12.37 C:8 15.61 -12.37 C:4 11.92 -14.49 C:17 19.30 -10.23 32 1 -2 33 2 -2 34 3 -1 29 4 -1 35 5 -2 36 6 -1 37 7 -1 38 8 -2 9 26 2 10 27 2 11 16 1 12 26 1 13 27 1 30 14 -1 15 19 1 15 28 2 31 16 -2 17 20 1 17 30 1 18 22 1 18 31 1 19 32 1 20 36 1 21 24 1 21 33 1 22 39 1 23 25 1 23 35 1 24 37 1 25 39 1 38 26 -1 39 27 -1 28 34 1 28 35 1 29 31 1 29 34 1 30 38 1 32 36 1 32 37 1 33 36 1 33 38 1 34 39 1 35 37 1', '39 43 H 14.37 -12.67 H 13.15 -14.90 H 18.05 -10.73 C 16.82 -7.41 C 16.82 -13.05 C 13.15 -10.94 C 15.61 -10.94 C 12.74 -15.66 O 9.61 -15.49 O 20.49 -12.32 O 20.49 -5.24 O 11.43 -17.01 O 21.72 -10.23 O 9.47 -14.45 C 15.61 -9.51 C 19.30 -5.94 C 10.69 -12.37 C 20.55 -8.07 C 14.37 -10.23 C 11.92 -11.65 C 14.37 -14.49 C 20.55 -9.51 C 18.05 -12.37 C 15.61 -13.77 C 19.30 -11.65 C 10.99 -15.68 C 20.49 -10.92 C 16.82 -10.23 C 18.05 -8.07 C 10.69 -13.77 C 19.30 -7.36 C 14.37 -11.65 C 13.15 -13.77 C 18.05 -9.51 C 16.82 -11.65 C 13.15 -12.37 C 15.61 -12.37 C 11.92 -14.49 C 19.30 -10.23 32 1 -2 33 2 -2 34 3 -1 29 4 -1 35 5 -2 36 6 -1 37 7 -1 38 8 -2 9 26 2 10 27 2 11 16 1 12 26 1 13 27 1 30 14 -1 15 19 1 15 28 2 31 16 -2 17 20 1 17 30 1 18 22 1 18 31 1 19 32 1 20 36 1 21 24 1 21 33 1 22 39 1 23 25 1 23 35 1 24 37 1 25 39 1 38 26 -1 39 27 -1 28 34 1 28 35 1 29 31 1 29 34 1 30 38 1 32 36 1 32 37 1 33 36 1 33 38 1 34 39 1 35 37 1', '39 43 H 14.37 -12.67 H 13.15 -14.90 H 18.05 -10.73 C:17 16.82 -7.41 C:24 16.82 -13.05 C:14 13.15 -10.94 C:17 15.61 -10.94 C:25 12.74 -15.66 O 9.61 -15.49 O 20.49 -12.32 O 20.49 -5.24 O 11.43 -17.01 O 21.72 -10.23 O 9.47 -14.45 C:126 15.61 -9.51 C:65 19.30 -5.94 C:30 10.69 -12.37 C:26 20.55 -8.07 C:24 14.37 -10.23 C:40 11.92 -11.65 C:21 14.37 -14.49 C:37 20.55 -9.51 C:29 18.05 -12.37 C:34 15.61 -13.77 C:25 19.30 -11.65 C:181 10.99 -15.68 C:180 20.49 -10.92 C:139 16.82 -10.23 C:34 18.05 -8.07 C:78 10.69 -13.77 C:47 19.30 -7.36 C:47 14.37 -11.65 C:57 13.15 -13.77 C:54 18.05 -9.51 C:43 16.82 -11.65 C:38 13.15 -12.37 C:40 15.61 -12.37 C:49 11.92 -14.49 C:48 19.30 -10.23 32 1 -2 33 2 -2 34 3 -1 29 4 -1 35 5 -2 36 6 -1 37 7 -1 38 8 -2 9 26 2 10 27 2 11 16 1 12 26 1 13 27 1 30 14 -1 15 19 1 15 28 2 31 16 -2 17 20 1 17 30 1 18 22 1 18 31 1 19 32 1 20 36 1 21 24 1 21 33 1 22 39 1 23 25 1 23 35 1 24 37 1 25 39 1 38 26 -1 39 27 -1 28 34 1 28 35 1 29 31 1 29 34 1 30 38 1 32 36 1 32 37 1 33 36 1 33 38 1 34 39 1 35 37 1', 'C30H46O6', 502.341, 'P', 'hca07_121_1', 2596, '', '', '1', 1, NULL, NULL),
(7793, 'Ilexhainanin B', '3b,29-Dihydroxyolean-12-ene-24,28-dioic Acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH2:29]O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]([CH3:23])([C:24](=O)O)[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(CO)CC[C@]1(C(=O)O)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@](C)(C(=O)O)[C@]3([H])CC[C@]45C', '[H][C@@:42]12[CH2:41][C@:37]([CH3:20])([CH2:74]O)[CH2:29][CH2:33][C@:47]1([C:180](=O)O)[CH2:24][CH2:28][C@:42]5([CH3:26])[C:145]2=[CH:123][CH2:24][C@:47]4([H])[C@@:38]3([CH3:14])[CH2:40][CH2:30][C@H:78](O)[C@:49]([CH3:25])([C:181](=O)O)[C@:57]3([H])[CH2:21][CH2:34][C@:40]45[CH3:17]', '39 43 H 18.02 -11.03 H 14.31 -12.87 H 13.04 -15.11 C:30 18.45 -6.42 C:27 16.82 -13.31 C:25 13.04 -11.16 C:26 15.56 -11.16 C:23 12.53 -15.97 O 9.65 -15.86 O 20.56 -12.52 O 19.52 -5.16 O 11.66 -17.18 O 21.67 -10.42 O 9.42 -14.77 C:12 15.56 -9.76 C:29 20.08 -6.43 C:2 10.61 -12.58 C:11 14.31 -10.45 C:1 11.81 -11.86 C:21 20.48 -8.32 C:6 14.31 -14.74 C:15 18.02 -12.58 C:7 15.56 -14.03 C:22 20.48 -9.76 C:16 19.25 -11.86 C:19 18.02 -8.32 C:24 11.04 -15.92 C:28 20.56 -11.13 C:13 16.80 -10.45 C:3 10.61 -14.03 C:20 19.25 -7.59 C:18 18.02 -9.76 C:9 14.31 -11.86 C:5 13.04 -14.03 C:14 16.82 -11.86 C:10 13.04 -12.58 C:8 15.56 -12.58 C:4 11.81 -14.74 C:17 19.25 -10.45 32 1 -1 33 2 -2 34 3 -2 31 4 -1 35 5 -2 36 6 -1 37 7 -1 38 8 -2 9 27 2 10 28 2 11 16 1 12 27 1 13 28 1 30 14 -1 15 18 1 15 29 2 31 16 -2 17 19 1 17 30 1 18 33 1 19 36 1 20 24 1 20 31 1 21 23 1 21 34 1 22 25 1 22 35 1 23 37 1 24 39 1 25 39 1 26 31 1 26 32 1 38 27 -1 39 28 -1 29 32 1 29 35 1 30 38 1 32 39 1 33 36 1 33 37 1 34 36 1 34 38 1 35 37 1', '39 43 H 18.02 -11.03 H 14.31 -12.87 H 13.04 -15.11 C 18.45 -6.42 C 16.82 -13.31 C 13.04 -11.16 C 15.56 -11.16 C 12.53 -15.97 O 9.65 -15.86 O 20.56 -12.52 O 19.52 -5.16 O 11.66 -17.18 O 21.67 -10.42 O 9.42 -14.77 C 15.56 -9.76 C 20.08 -6.43 C 10.61 -12.58 C 14.31 -10.45 C 11.81 -11.86 C 20.48 -8.32 C 14.31 -14.74 C 18.02 -12.58 C 15.56 -14.03 C 20.48 -9.76 C 19.25 -11.86 C 18.02 -8.32 C 11.04 -15.92 C 20.56 -11.13 C 16.80 -10.45 C 10.61 -14.03 C 19.25 -7.59 C 18.02 -9.76 C 14.31 -11.86 C 13.04 -14.03 C 16.82 -11.86 C 13.04 -12.58 C 15.56 -12.58 C 11.81 -14.74 C 19.25 -10.45 32 1 -1 33 2 -2 34 3 -2 31 4 -1 35 5 -2 36 6 -1 37 7 -1 38 8 -2 9 27 2 10 28 2 11 16 1 12 27 1 13 28 1 30 14 -1 15 18 1 15 29 2 31 16 -2 17 19 1 17 30 1 18 33 1 19 36 1 20 24 1 20 31 1 21 23 1 21 34 1 22 25 1 22 35 1 23 37 1 24 39 1 25 39 1 26 31 1 26 32 1 38 27 -1 39 28 -1 29 32 1 29 35 1 30 38 1 32 39 1 33 36 1 33 37 1 34 36 1 34 38 1 35 37 1', '39 43 H 18.02 -11.03 H 14.31 -12.87 H 13.04 -15.11 C:20 18.45 -6.42 C:26 16.82 -13.31 C:14 13.04 -11.16 C:17 15.56 -11.16 C:25 12.53 -15.97 O 9.65 -15.86 O 20.56 -12.52 O 19.52 -5.16 O 11.66 -17.18 O 21.67 -10.42 O 9.42 -14.77 C:123 15.56 -9.76 C:74 20.08 -6.43 C:30 10.61 -12.58 C:24 14.31 -10.45 C:40 11.81 -11.86 C:29 20.48 -8.32 C:21 14.31 -14.74 C:28 18.02 -12.58 C:34 15.56 -14.03 C:33 20.48 -9.76 C:24 19.25 -11.86 C:41 18.02 -8.32 C:181 11.04 -15.92 C:180 20.56 -11.13 C:145 16.80 -10.45 C:78 10.61 -14.03 C:37 19.25 -7.59 C:42 18.02 -9.76 C:47 14.31 -11.86 C:57 13.04 -14.03 C:42 16.82 -11.86 C:38 13.04 -12.58 C:40 15.56 -12.58 C:49 11.81 -14.74 C:47 19.25 -10.45 32 1 -1 33 2 -2 34 3 -2 31 4 -1 35 5 -2 36 6 -1 37 7 -1 38 8 -2 9 27 2 10 28 2 11 16 1 12 27 1 13 28 1 30 14 -1 15 18 1 15 29 2 31 16 -2 17 19 1 17 30 1 18 33 1 19 36 1 20 24 1 20 31 1 21 23 1 21 34 1 22 25 1 22 35 1 23 37 1 24 39 1 25 39 1 26 31 1 26 32 1 38 27 -1 39 28 -1 29 32 1 29 35 1 30 38 1 32 39 1 33 36 1 33 37 1 34 36 1 34 38 1 35 37 1', 'C30H46O6', 502.341, 'P', 'hca07_121_2', 2596, '', '', '1', 1, NULL, NULL),
(7795, 'Ilexhainanoside A', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]45[CH2:11][CH:12]=[C:13]3[C:18]1=[C:19]([CH3:29])[C@H:20]([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:16][CH2:15][C@@:14]3([CH3:27])[C@:8]4([CH3:26])[CH2:7][CH2:6][C@:5]6([H])[C@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]6([CH3:23])[C:24](=O)O', '[H][C@]45CC=C3C1=C(C)[C@H](C)CC[C@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]3(C)[C@]4(C)CC[C@]6([H])[C@]5(C)CC[C@H](O)[C@]6(C)C(=O)O', '[H][C@:48]45[CH2:24][CH:127]=[C:139]3[C:134]1=[C:136]([CH3:20])[C@H:35]([CH3:19])[CH2:27][CH2:31][C@:50]1([C:175](=O)O[C@@H:96]2O[C@H:79]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:74]2O)[CH2:35][CH2:29][C@@:45]3([CH3:22])[C@:39]4([CH3:19])[CH2:35][CH2:21][C@:57]6([H])[C@:38]5([CH3:15])[CH2:40][CH2:29][C@H:78](O)[C@:49]6([CH3:25])[C:181](=O)O', '48 53 H 11.91 -12.33 H 10.69 -14.56 C:29 14.35 -7.11 C:30 16.84 -5.64 C:27 14.35 -12.71 C:26 13.14 -10.61 C:25 10.69 -10.61 C:23 10.28 -15.34 O 7.17 -15.17 O 18.01 -12.04 O 20.44 -14.79 O 9.01 -16.66 O 7.05 -14.14 O 24.05 -9.90 O 24.05 -12.71 O 21.66 -8.49 C:12 13.14 -9.18 C:106 21.66 -14.12 C:21 18.07 -7.74 C:2 8.26 -12.04 C:11 11.91 -9.90 C:1 9.47 -11.32 C:22 18.07 -9.18 C:15 15.59 -12.04 C:6 11.91 -14.14 C:7 13.14 -13.43 C:16 16.84 -11.32 O 19.24 -9.90 O 20.44 -12.04 C:24 8.56 -15.34 C:19 15.59 -7.74 C:28 18.01 -10.61 C:13 14.35 -9.90 C:18 15.59 -9.18 C:20 16.84 -7.11 C:3 8.26 -13.43 C:103 22.85 -10.61 C:104 22.85 -12.04 C:102 21.66 -9.90 C:105 21.66 -12.71 C:101 20.44 -10.61 C:14 14.35 -11.32 C:9 11.91 -11.32 C:5 10.69 -13.43 C:8 13.14 -12.04 C:10 10.69 -12.04 C:4 9.47 -14.14 C:17 16.84 -9.90 43 1 -2 44 2 -2 3 31 1 35 4 -2 42 5 -2 45 6 -1 46 7 -1 47 8 -2 9 30 2 10 32 2 11 18 1 12 30 1 36 13 -1 37 14 -1 38 15 -2 39 16 -2 17 21 1 17 33 2 40 18 -1 19 23 1 19 35 1 20 22 1 20 36 1 21 43 1 22 46 1 23 48 1 24 27 1 24 42 1 25 26 1 25 44 1 26 45 1 27 48 1 28 32 1 41 28 -1 29 40 1 29 41 1 47 30 -1 31 34 2 31 35 1 48 32 -1 33 34 1 33 42 1 34 48 1 36 47 1 37 38 1 37 39 1 38 40 1 39 41 1 42 45 1 43 45 1 43 46 1 44 46 1 44 47 1', '48 53 H 11.91 -12.33 H 10.69 -14.56 C 14.35 -7.11 C 16.84 -5.64 C 14.35 -12.71 C 13.14 -10.61 C 10.69 -10.61 C 10.28 -15.34 O 7.17 -15.17 O 18.01 -12.04 O 20.44 -14.79 O 9.01 -16.66 O 7.05 -14.14 O 24.05 -9.90 O 24.05 -12.71 O 21.66 -8.49 C 13.14 -9.18 C 21.66 -14.12 C 18.07 -7.74 C 8.26 -12.04 C 11.91 -9.90 C 9.47 -11.32 C 18.07 -9.18 C 15.59 -12.04 C 11.91 -14.14 C 13.14 -13.43 C 16.84 -11.32 O 19.24 -9.90 O 20.44 -12.04 C 8.56 -15.34 C 15.59 -7.74 C 18.01 -10.61 C 14.35 -9.90 C 15.59 -9.18 C 16.84 -7.11 C 8.26 -13.43 C 22.85 -10.61 C 22.85 -12.04 C 21.66 -9.90 C 21.66 -12.71 C 20.44 -10.61 C 14.35 -11.32 C 11.91 -11.32 C 10.69 -13.43 C 13.14 -12.04 C 10.69 -12.04 C 9.47 -14.14 C 16.84 -9.90 43 1 -2 44 2 -2 3 31 1 35 4 -2 42 5 -2 45 6 -1 46 7 -1 47 8 -2 9 30 2 10 32 2 11 18 1 12 30 1 36 13 -1 37 14 -1 38 15 -2 39 16 -2 17 21 1 17 33 2 40 18 -1 19 23 1 19 35 1 20 22 1 20 36 1 21 43 1 22 46 1 23 48 1 24 27 1 24 42 1 25 26 1 25 44 1 26 45 1 27 48 1 28 32 1 41 28 -1 29 40 1 29 41 1 47 30 -1 31 34 2 31 35 1 48 32 -1 33 34 1 33 42 1 34 48 1 36 47 1 37 38 1 37 39 1 38 40 1 39 41 1 42 45 1 43 45 1 43 46 1 44 46 1 44 47 1', '48 53 H 11.91 -12.33 H 10.69 -14.56 C:20 14.35 -7.11 C:19 16.84 -5.64 C:22 14.35 -12.71 C:19 13.14 -10.61 C:15 10.69 -10.61 C:25 10.28 -15.34 O 7.17 -15.17 O 18.01 -12.04 O 20.44 -14.79 O 9.01 -16.66 O 7.05 -14.14 O 24.05 -9.90 O 24.05 -12.71 O 21.66 -8.49 C:127 13.14 -9.18 C:62 21.66 -14.12 C:27 18.07 -7.74 C:29 8.26 -12.04 C:24 11.91 -9.90 C:40 9.47 -11.32 C:31 18.07 -9.18 C:29 15.59 -12.04 C:21 11.91 -14.14 C:35 13.14 -13.43 C:35 16.84 -11.32 O 19.24 -9.90 O 20.44 -12.04 C:181 8.56 -15.34 C:136 15.59 -7.74 C:175 18.01 -10.61 C:139 14.35 -9.90 C:134 15.59 -9.18 C:35 16.84 -7.11 C:78 8.26 -13.43 C:79 22.85 -10.61 C:71 22.85 -12.04 C:74 21.66 -9.90 C:79 21.66 -12.71 C:96 20.44 -10.61 C:45 14.35 -11.32 C:48 11.91 -11.32 C:57 10.69 -13.43 C:39 13.14 -12.04 C:38 10.69 -12.04 C:49 9.47 -14.14 C:50 16.84 -9.90 43 1 -2 44 2 -2 3 31 1 35 4 -2 42 5 -2 45 6 -1 46 7 -1 47 8 -2 9 30 2 10 32 2 11 18 1 12 30 1 36 13 -1 37 14 -1 38 15 -2 39 16 -2 17 21 1 17 33 2 40 18 -1 19 23 1 19 35 1 20 22 1 20 36 1 21 43 1 22 46 1 23 48 1 24 27 1 24 42 1 25 26 1 25 44 1 26 45 1 27 48 1 28 32 1 41 28 -1 29 40 1 29 41 1 47 30 -1 31 34 2 31 35 1 48 32 -1 33 34 1 33 42 1 34 48 1 36 47 1 37 38 1 37 39 1 38 40 1 39 41 1 42 45 1 43 45 1 43 46 1 44 46 1 44 47 1', 'C36H54O10', 646.395, 'P', 'mrc07_179_1', 2595, '', '', '1', 1, NULL, NULL),
(7796, 'Ilexhainanoside B', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:18]13[C:19]([CH3:29])=[C:20]([CH2:30]O)[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:16][CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@:5]6([H])[C@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]6([CH3:23])[C:24](=O)O', '[H][C@@]13C(C)=C(CO)CC[C@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]4(C)C3=CC[C@@]5([H])[C@@]4(C)CC[C@]6([H])[C@]5(C)CC[C@H](O)[C@]6(C)C(=O)O', '[H][C@@:51]13[C:131]([CH3:17])=[C:130]([CH2:63]O)[CH2:24][CH2:33][C@:47]1([C:176](=O)O[C@@H:96]2O[C@H:79]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:74]2O)[CH2:24][CH2:29][C@:44]4([CH3:22])[C:138]3=[CH:128][CH2:24][C@@:48]5([H])[C@@:40]4([CH3:18])[CH2:35][CH2:21][C@:57]6([H])[C@:38]5([CH3:14])[CH2:40][CH2:29][C@H:78](O)[C@:49]6([CH3:25])[C:181](=O)O', '50 55 H 15.64 -10.72 H 11.95 -12.67 H 10.73 -14.90 C:29 14.40 -7.41 C:27 14.40 -13.05 C:26 13.19 -10.93 C:25 10.73 -10.93 C:23 10.32 -15.65 O 7.20 -15.48 O 18.07 -12.32 O 18.07 -5.24 O 20.51 -15.12 O 9.02 -17.00 O 7.06 -14.45 O 24.12 -10.20 O 24.12 -13.03 O 21.72 -8.81 C:12 13.19 -9.50 C:30 16.89 -5.94 C:106 21.72 -14.42 C:21 18.13 -8.06 C:2 8.28 -12.37 C:11 11.95 -10.22 C:22 18.13 -9.50 C:1 9.51 -11.64 C:15 15.64 -12.37 C:6 11.95 -14.49 C:7 13.19 -13.77 C:16 16.89 -11.64 O 19.30 -10.22 O 20.51 -12.32 C:24 8.58 -15.67 C:19 15.64 -8.06 C:28 18.07 -10.91 C:20 16.89 -7.36 C:13 14.40 -10.22 C:3 8.28 -13.77 C:103 22.92 -10.91 C:104 22.92 -12.32 C:102 21.72 -10.21 C:105 21.72 -13.02 C:101 20.51 -10.91 C:18 15.64 -9.50 C:14 14.40 -11.64 C:9 11.95 -11.64 C:5 10.73 -13.77 C:8 13.19 -12.37 C:10 10.73 -12.37 C:4 9.51 -14.49 C:17 16.89 -10.22 43 1 -1 45 2 -2 46 3 -2 4 33 1 44 5 -2 47 6 -1 48 7 -1 49 8 -2 9 32 2 10 34 2 11 19 1 12 20 1 13 32 1 37 14 -1 38 15 -1 39 16 -2 40 17 -2 18 23 1 18 36 2 19 35 1 41 20 -1 21 24 1 21 35 1 22 25 1 22 37 1 23 45 1 24 50 1 25 48 1 26 29 1 26 44 1 27 28 1 27 46 1 28 47 1 29 50 1 30 34 1 42 30 -1 31 41 1 31 42 1 49 32 -1 33 35 2 33 43 1 50 34 -1 36 43 1 36 44 1 37 49 1 38 39 1 38 40 1 39 41 1 40 42 1 43 50 1 44 47 1 45 47 1 45 48 1 46 48 1 46 49 1', '50 55 H 15.64 -10.72 H 11.95 -12.67 H 10.73 -14.90 C 14.40 -7.41 C 14.40 -13.05 C 13.19 -10.93 C 10.73 -10.93 C 10.32 -15.65 O 7.20 -15.48 O 18.07 -12.32 O 18.07 -5.24 O 20.51 -15.12 O 9.02 -17.00 O 7.06 -14.45 O 24.12 -10.20 O 24.12 -13.03 O 21.72 -8.81 C 13.19 -9.50 C 16.89 -5.94 C 21.72 -14.42 C 18.13 -8.06 C 8.28 -12.37 C 11.95 -10.22 C 18.13 -9.50 C 9.51 -11.64 C 15.64 -12.37 C 11.95 -14.49 C 13.19 -13.77 C 16.89 -11.64 O 19.30 -10.22 O 20.51 -12.32 C 8.58 -15.67 C 15.64 -8.06 C 18.07 -10.91 C 16.89 -7.36 C 14.40 -10.22 C 8.28 -13.77 C 22.92 -10.91 C 22.92 -12.32 C 21.72 -10.21 C 21.72 -13.02 C 20.51 -10.91 C 15.64 -9.50 C 14.40 -11.64 C 11.95 -11.64 C 10.73 -13.77 C 13.19 -12.37 C 10.73 -12.37 C 9.51 -14.49 C 16.89 -10.22 43 1 -1 45 2 -2 46 3 -2 4 33 1 44 5 -2 47 6 -1 48 7 -1 49 8 -2 9 32 2 10 34 2 11 19 1 12 20 1 13 32 1 37 14 -1 38 15 -1 39 16 -2 40 17 -2 18 23 1 18 36 2 19 35 1 41 20 -1 21 24 1 21 35 1 22 25 1 22 37 1 23 45 1 24 50 1 25 48 1 26 29 1 26 44 1 27 28 1 27 46 1 28 47 1 29 50 1 30 34 1 42 30 -1 31 41 1 31 42 1 49 32 -1 33 35 2 33 43 1 50 34 -1 36 43 1 36 44 1 37 49 1 38 39 1 38 40 1 39 41 1 40 42 1 43 50 1 44 47 1 45 47 1 45 48 1 46 48 1 46 49 1', '50 55 H 15.64 -10.72 H 11.95 -12.67 H 10.73 -14.90 C:17 14.40 -7.41 C:22 14.40 -13.05 C:18 13.19 -10.93 C:14 10.73 -10.93 C:25 10.32 -15.65 O 7.20 -15.48 O 18.07 -12.32 O 18.07 -5.24 O 20.51 -15.12 O 9.02 -17.00 O 7.06 -14.45 O 24.12 -10.20 O 24.12 -13.03 O 21.72 -8.81 C:128 13.19 -9.50 C:63 16.89 -5.94 C:62 21.72 -14.42 C:24 18.13 -8.06 C:29 8.28 -12.37 C:24 11.95 -10.22 C:33 18.13 -9.50 C:40 9.51 -11.64 C:29 15.64 -12.37 C:21 11.95 -14.49 C:35 13.19 -13.77 C:24 16.89 -11.64 O 19.30 -10.22 O 20.51 -12.32 C:181 8.58 -15.67 C:131 15.64 -8.06 C:176 18.07 -10.91 C:130 16.89 -7.36 C:138 14.40 -10.22 C:78 8.28 -13.77 C:79 22.92 -10.91 C:71 22.92 -12.32 C:74 21.72 -10.21 C:79 21.72 -13.02 C:96 20.51 -10.91 C:51 15.64 -9.50 C:44 14.40 -11.64 C:48 11.95 -11.64 C:57 10.73 -13.77 C:40 13.19 -12.37 C:38 10.73 -12.37 C:49 9.51 -14.49 C:47 16.89 -10.22 43 1 -1 45 2 -2 46 3 -2 4 33 1 44 5 -2 47 6 -1 48 7 -1 49 8 -2 9 32 2 10 34 2 11 19 1 12 20 1 13 32 1 37 14 -1 38 15 -1 39 16 -2 40 17 -2 18 23 1 18 36 2 19 35 1 41 20 -1 21 24 1 21 35 1 22 25 1 22 37 1 23 45 1 24 50 1 25 48 1 26 29 1 26 44 1 27 28 1 27 46 1 28 47 1 29 50 1 30 34 1 42 30 -1 31 41 1 31 42 1 49 32 -1 33 35 2 33 43 1 50 34 -1 36 43 1 36 44 1 37 49 1 38 39 1 38 40 1 39 41 1 40 42 1 43 50 1 44 47 1 45 47 1 45 48 1 46 48 1 46 49 1', 'C36H54O11', 662.402, 'P', 'mrc07_179_2', 2595, '', '', '1', 1, NULL, NULL),
(7797, 'Ilexhainanin C', '3b,19,23-Trihydroxyurs-12-ene-24,28-dioic Acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]1[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]2([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]12[H])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@:5]5([H])[C@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]5([CH2:23]O)[C:24](=O)O', '[H][C@]34CC=C1[C@@](C)(CC[C@@]2(C(=O)O)CC[C@@H](C)[C@@](C)(O)[C@@]12[H])[C@]3(C)CC[C@]5([H])[C@]4(C)CC[C@H](O)[C@]5(CO)C(=O)O', '[H][C@:47]34[CH2:24][CH:128]=[C:140]1[C@@:42]([CH3:25])([CH2:29][CH2:26][C@@:48]2([C:181](=O)O)[CH2:38][CH2:27][C@@H:42]([CH3:17])[C@@:73]([CH3:27])(O)[C@@:55]12[H])[C@:40]3([CH3:17])[CH2:34][CH2:21][C@:49]5([H])[C@:38]4([CH3:14])[CH2:40][CH2:29][C@H:73](O)[C@:55]5([CH2:64]O)[C:179](=O)O', '40 44 H 14.33 -12.32 H 13.11 -14.54 H 18.00 -10.37 C:30 19.24 -5.59 C:29 17.29 -6.54 C:27 16.77 -12.69 C:25 13.11 -10.58 C:26 15.57 -10.58 O 20.45 -12.01 O 9.58 -15.14 O 14.03 -15.75 O 21.66 -9.86 O 11.39 -16.64 O 9.45 -14.10 O 16.61 -7.76 C:12 15.57 -9.16 C:23 12.71 -15.32 C:21 20.51 -7.73 C:2 10.65 -12.01 C:11 14.33 -9.86 C:1 11.88 -11.29 C:22 20.51 -9.16 C:6 14.33 -14.13 C:15 18.00 -12.01 C:7 15.57 -13.41 C:16 19.24 -11.29 C:28 20.45 -10.58 C:24 10.95 -15.32 C:13 16.77 -9.86 C:20 19.24 -7.01 C:3 10.65 -13.41 C:19 18.00 -7.76 C:9 14.33 -11.29 C:5 13.11 -13.41 C:14 16.77 -11.29 C:18 18.00 -9.16 C:10 13.11 -12.01 C:8 15.57 -12.01 C:17 19.24 -9.86 C:4 11.88 -14.10 33 1 -2 34 2 -2 36 3 -1 30 4 -2 32 5 -1 35 6 -2 37 7 -1 38 8 -1 9 27 2 10 28 2 11 17 1 12 27 1 13 28 1 31 14 -1 32 15 -2 16 20 1 16 29 2 40 17 -2 18 22 1 18 30 1 19 21 1 19 31 1 20 33 1 21 37 1 22 39 1 23 25 1 23 34 1 24 26 1 24 35 1 25 38 1 26 39 1 39 27 -1 40 28 -1 29 35 1 29 36 1 30 32 1 31 40 1 32 36 1 33 37 1 33 38 1 34 37 1 34 40 1 35 38 1 36 39 1', '40 44 H 14.33 -12.32 H 13.11 -14.54 H 18.00 -10.37 C 19.24 -5.59 C 17.29 -6.54 C 16.77 -12.69 C 13.11 -10.58 C 15.57 -10.58 O 20.45 -12.01 O 9.58 -15.14 O 14.03 -15.75 O 21.66 -9.86 O 11.39 -16.64 O 9.45 -14.10 O 16.61 -7.76 C 15.57 -9.16 C 12.71 -15.32 C 20.51 -7.73 C 10.65 -12.01 C 14.33 -9.86 C 11.88 -11.29 C 20.51 -9.16 C 14.33 -14.13 C 18.00 -12.01 C 15.57 -13.41 C 19.24 -11.29 C 20.45 -10.58 C 10.95 -15.32 C 16.77 -9.86 C 19.24 -7.01 C 10.65 -13.41 C 18.00 -7.76 C 14.33 -11.29 C 13.11 -13.41 C 16.77 -11.29 C 18.00 -9.16 C 13.11 -12.01 C 15.57 -12.01 C 19.24 -9.86 C 11.88 -14.10 33 1 -2 34 2 -2 36 3 -1 30 4 -2 32 5 -1 35 6 -2 37 7 -1 38 8 -1 9 27 2 10 28 2 11 17 1 12 27 1 13 28 1 31 14 -1 32 15 -2 16 20 1 16 29 2 40 17 -2 18 22 1 18 30 1 19 21 1 19 31 1 20 33 1 21 37 1 22 39 1 23 25 1 23 34 1 24 26 1 24 35 1 25 38 1 26 39 1 39 27 -1 40 28 -1 29 35 1 29 36 1 30 32 1 31 40 1 32 36 1 33 37 1 33 38 1 34 37 1 34 40 1 35 38 1 36 39 1', '40 44 H 14.33 -12.32 H 13.11 -14.54 H 18.00 -10.37 C:17 19.24 -5.59 C:27 17.29 -6.54 C:25 16.77 -12.69 C:14 13.11 -10.58 C:17 15.57 -10.58 O 20.45 -12.01 O 9.58 -15.14 O 14.03 -15.75 O 21.66 -9.86 O 11.39 -16.64 O 9.45 -14.10 O 16.61 -7.76 C:128 15.57 -9.16 C:64 12.71 -15.32 C:27 20.51 -7.73 C:29 10.65 -12.01 C:24 14.33 -9.86 C:40 11.88 -11.29 C:38 20.51 -9.16 C:21 14.33 -14.13 C:29 18.00 -12.01 C:34 15.57 -13.41 C:26 19.24 -11.29 C:181 20.45 -10.58 C:179 10.95 -15.32 C:140 16.77 -9.86 C:42 19.24 -7.01 C:73 10.65 -13.41 C:73 18.00 -7.76 C:47 14.33 -11.29 C:49 13.11 -13.41 C:42 16.77 -11.29 C:55 18.00 -9.16 C:38 13.11 -12.01 C:40 15.57 -12.01 C:48 19.24 -9.86 C:55 11.88 -14.10 33 1 -2 34 2 -2 36 3 -1 30 4 -2 32 5 -1 35 6 -2 37 7 -1 38 8 -1 9 27 2 10 28 2 11 17 1 12 27 1 13 28 1 31 14 -1 32 15 -2 16 20 1 16 29 2 40 17 -2 18 22 1 18 30 1 19 21 1 19 31 1 20 33 1 21 37 1 22 39 1 23 25 1 23 34 1 24 26 1 24 35 1 25 38 1 26 39 1 39 27 -1 40 28 -1 29 35 1 29 36 1 30 32 1 31 40 1 32 36 1 33 37 1 33 38 1 34 37 1 34 40 1 35 38 1 36 39 1', 'C30H46O7', 518.341, 'P', 'hca07_121_3', 2596, '', '', '1', 1, NULL, NULL),
(7798, 'Ilexhainanin D', '3b,19,23-Trihydroxyolean-12-ene-24,28-dioic Ac', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]2[C@:18]1([H])[C@H:19](O)[C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@@:14]2([CH3:27])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@:5]5([H])[C@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]5([CH2:23]O)[C:24](=O)O', '[H][C@]34CC=C2[C@]1([H])[C@H](O)[C@@](C)(C)CC[C@]1(C(=O)O)CC[C@@]2(C)[C@]3(C)CC[C@]5([H])[C@]4(C)CC[C@H](O)[C@]5(CO)C(=O)O', '[H][C@:48]34[CH2:24][CH:123]=[C:145]2[C@:45]1([H])[C@H:81](O)[C@@:36]([CH3:29])([CH3:25])[CH2:28][CH2:33][C@:46]1([C:181](=O)O)[CH2:27][CH2:29][C@@:42]2([CH3:25])[C@:40]3([CH3:17])[CH2:34][CH2:21][C@:49]5([H])[C@:38]4([CH3:14])[CH2:39][CH2:29][C@H:73](O)[C@:55]5([CH2:64]O)[C:179](=O)O', '40 44 H 14.31 -12.20 H 13.04 -14.44 H 18.02 -10.36 C:29 20.08 -5.75 C:30 18.45 -5.75 C:27 16.82 -12.64 C:25 13.04 -10.49 C:26 15.56 -10.49 O 20.56 -11.85 O 9.65 -15.19 O 13.85 -15.77 O 21.67 -9.78 O 11.66 -16.51 O 9.42 -14.10 O 16.82 -6.95 C:12 15.56 -9.09 C:23 12.53 -15.30 C:2 10.61 -11.91 C:11 14.31 -9.78 C:1 11.81 -11.19 C:21 20.48 -7.65 C:6 14.31 -14.07 C:15 18.02 -11.91 C:7 15.56 -13.36 C:22 20.48 -9.09 C:16 19.25 -11.19 C:28 20.56 -10.49 C:24 11.04 -15.25 C:13 16.82 -9.78 C:3 10.61 -13.36 C:19 18.02 -7.65 C:20 19.25 -6.95 C:9 14.31 -11.19 C:5 13.04 -13.36 C:18 18.02 -9.09 C:14 16.82 -11.19 C:10 13.04 -11.91 C:8 15.56 -11.91 C:17 19.25 -9.78 C:4 11.81 -14.10 33 1 -2 34 2 -2 35 3 -1 32 4 -2 32 5 -1 36 6 -2 37 7 -1 38 8 -1 9 27 2 10 28 2 11 17 1 12 27 1 13 28 1 30 14 -1 31 15 -2 16 19 1 16 29 2 40 17 -2 18 20 1 18 30 1 19 33 1 20 37 1 21 25 1 21 32 1 22 24 1 22 34 1 23 26 1 23 36 1 24 38 1 25 39 1 26 39 1 39 27 -1 40 28 -1 29 35 1 29 36 1 30 40 1 31 32 1 31 35 1 33 37 1 33 38 1 34 37 1 34 40 1 35 39 1 36 38 1', '40 44 H 14.31 -12.20 H 13.04 -14.44 H 18.02 -10.36 C 20.08 -5.75 C 18.45 -5.75 C 16.82 -12.64 C 13.04 -10.49 C 15.56 -10.49 O 20.56 -11.85 O 9.65 -15.19 O 13.85 -15.77 O 21.67 -9.78 O 11.66 -16.51 O 9.42 -14.10 O 16.82 -6.95 C 15.56 -9.09 C 12.53 -15.30 C 10.61 -11.91 C 14.31 -9.78 C 11.81 -11.19 C 20.48 -7.65 C 14.31 -14.07 C 18.02 -11.91 C 15.56 -13.36 C 20.48 -9.09 C 19.25 -11.19 C 20.56 -10.49 C 11.04 -15.25 C 16.82 -9.78 C 10.61 -13.36 C 18.02 -7.65 C 19.25 -6.95 C 14.31 -11.19 C 13.04 -13.36 C 18.02 -9.09 C 16.82 -11.19 C 13.04 -11.91 C 15.56 -11.91 C 19.25 -9.78 C 11.81 -14.10 33 1 -2 34 2 -2 35 3 -1 32 4 -2 32 5 -1 36 6 -2 37 7 -1 38 8 -1 9 27 2 10 28 2 11 17 1 12 27 1 13 28 1 30 14 -1 31 15 -2 16 19 1 16 29 2 40 17 -2 18 20 1 18 30 1 19 33 1 20 37 1 21 25 1 21 32 1 22 24 1 22 34 1 23 26 1 23 36 1 24 38 1 25 39 1 26 39 1 39 27 -1 40 28 -1 29 35 1 29 36 1 30 40 1 31 32 1 31 35 1 33 37 1 33 38 1 34 37 1 34 40 1 35 39 1 36 38 1', '40 44 H 14.31 -12.20 H 13.04 -14.44 H 18.02 -10.36 C:29 20.08 -5.75 C:25 18.45 -5.75 C:25 16.82 -12.64 C:14 13.04 -10.49 C:17 15.56 -10.49 O 20.56 -11.85 O 9.65 -15.19 O 13.85 -15.77 O 21.67 -9.78 O 11.66 -16.51 O 9.42 -14.10 O 16.82 -6.95 C:123 15.56 -9.09 C:64 12.53 -15.30 C:29 10.61 -11.91 C:24 14.31 -9.78 C:39 11.81 -11.19 C:28 20.48 -7.65 C:21 14.31 -14.07 C:29 18.02 -11.91 C:34 15.56 -13.36 C:33 20.48 -9.09 C:27 19.25 -11.19 C:181 20.56 -10.49 C:179 11.04 -15.25 C:145 16.82 -9.78 C:73 10.61 -13.36 C:81 18.02 -7.65 C:36 19.25 -6.95 C:48 14.31 -11.19 C:49 13.04 -13.36 C:45 18.02 -9.09 C:42 16.82 -11.19 C:38 13.04 -11.91 C:40 15.56 -11.91 C:46 19.25 -9.78 C:55 11.81 -14.10 33 1 -2 34 2 -2 35 3 -1 32 4 -2 32 5 -1 36 6 -2 37 7 -1 38 8 -1 9 27 2 10 28 2 11 17 1 12 27 1 13 28 1 30 14 -1 31 15 -2 16 19 1 16 29 2 40 17 -2 18 20 1 18 30 1 19 33 1 20 37 1 21 25 1 21 32 1 22 24 1 22 34 1 23 26 1 23 36 1 24 38 1 25 39 1 26 39 1 39 27 -1 40 28 -1 29 35 1 29 36 1 30 40 1 31 32 1 31 35 1 33 37 1 33 38 1 34 37 1 34 40 1 35 39 1 36 38 1', 'C30H46O7', 518.341, 'P', 'hca07_121_4', 2596, '', '', '1', 1, NULL, NULL),
(7799, '6b,10b-Epoxycupar-3-ene', '', 'Terpenoids', 'Sesquiterpenoids', 'Cuparanes', '[H][C@:10]13[CH2:9][CH2:8][C@:7]([CH3:14])([C:11]1([CH3:12])[CH3:13])[C@:6]2([CH2:5][CH:4]=[C:3]([CH3:15])[CH2:2][CH2:1]2)O3', '[H][C@]13CC[C@](C)(C1(C)C)[C@]2(CC=C(C)CC2)O3', '[H][C@:84]13[CH2:28][CH2:29][C@:51]([CH3:23])([C:49]1([CH3:22])[CH3:20])[C@:81]2([CH2:36][CH:120]=[C:135]([CH3:11])[CH2:26][CH2:30]2)O3', '17 19 H 16.92 -8.59 C:15 12.16 -13.72 C:12 18.99 -10.53 C:13 18.99 -11.53 C:14 16.92 -13.72 C:4 13.36 -11.61 C:5 14.60 -10.88 C:2 14.60 -13.72 C:9 18.14 -10.24 C:1 15.79 -13.01 C:8 18.14 -11.61 O 15.79 -10.24 C:3 13.36 -13.01 C:11 17.42 -10.88 C:10 16.92 -9.57 C:7 16.92 -12.29 C:6 15.79 -11.61 15 1 -2 2 13 1 3 14 1 4 14 1 16 5 -2 6 7 1 6 13 2 17 7 -2 8 10 1 8 13 1 9 11 1 9 15 1 17 10 -1 11 16 1 12 15 1 12 17 1 14 15 1 14 16 1 16 17 1', '17 19 H 16.92 -8.59 C 12.16 -13.72 C 18.99 -10.53 C 18.99 -11.53 C 16.92 -13.72 C 13.36 -11.61 C 14.60 -10.88 C 14.60 -13.72 C 18.14 -10.24 C 15.79 -13.01 C 18.14 -11.61 O 15.79 -10.24 C 13.36 -13.01 C 17.42 -10.88 C 16.92 -9.57 C 16.92 -12.29 C 15.79 -11.61 15 1 -2 2 13 1 3 14 1 4 14 1 16 5 -2 6 7 1 6 13 2 17 7 -2 8 10 1 8 13 1 9 11 1 9 15 1 17 10 -1 11 16 1 12 15 1 12 17 1 14 15 1 14 16 1 16 17 1', '17 19 H 16.92 -8.59 C:11 12.16 -13.72 C:22 18.99 -10.53 C:20 18.99 -11.53 C:23 16.92 -13.72 C:120 13.36 -11.61 C:36 14.60 -10.88 C:26 14.60 -13.72 C:28 18.14 -10.24 C:30 15.79 -13.01 C:29 18.14 -11.61 O 15.79 -10.24 C:135 13.36 -13.01 C:49 17.42 -10.88 C:84 16.92 -9.57 C:51 16.92 -12.29 C:81 15.79 -11.61 15 1 -2 2 13 1 3 14 1 4 14 1 16 5 -2 6 7 1 6 13 2 17 7 -2 8 10 1 8 13 1 9 11 1 9 15 1 17 10 -1 11 16 1 12 15 1 12 17 1 14 15 1 14 16 1 16 17 1', 'C15H24O', 220.168, 'C', 'ph52_105_12', 2299, '', '', '1', 1, NULL, NULL),
(7800, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Aromadendranes', '[H][C@@:3]15[CH2:2][C@@:1]6([CH2:113][C@@:111]14[C:112](=O)O[C@:106]3([H])[C:105]2=[C:104]([CH3:115])[CH2:103][CH2:102][CH:101]2[C@@H:110]([CH3:114])[CH2:109][CH2:108][C@@:107]34[H])[C:5](=[C:4]5[CH3:15])[C@:6]7([H])[C@:7]([H])([CH2:8][CH2:9][C@@H:10]6[CH3:14])[C@:11]7([CH3:13])[C:12](=O)O', '[H][C@@]15C[C@@]6(C[C@@]14C(=O)O[C@]3([H])C2=C(C)CCC2[C@@H](C)CC[C@@]34[H])C(=C5C)[C@]7([H])[C@]([H])(CC[C@@H]6C)[C@]7(C)C(=O)O', '[H][C@@:54]15[CH2:48][C@@:61]6([CH2:32][C@@:59]14[C:182](=O)O[C@:77]3([H])[C:142]2=[C:132]([CH3:14])[CH2:38][CH2:27][CH:47]2[C@@H:35]([CH3:17])[CH2:31][CH2:25][C@@:46]34[H])[C:142](=[C:142]5[CH3:16])[C@:32]7([H])[C@:34]([H])([CH2:23][CH2:31][C@@H:37]6[CH3:19])[C@:30]7([CH3:23])[C:178](=O)O', '39 45 H 15.18 -13.18 H 12.28 -9.71 H 14.22 -8.49 H 21.18 -13.86 H 18.18 -14.32 C:115 10.05 -10.12 C:15 15.83 -14.57 C:114 13.30 -4.96 C:14 18.57 -9.05 C:13 20.97 -15.59 O 19.59 -17.29 O 14.14 -13.12 O 17.59 -15.97 C:103 9.95 -7.58 C:102 10.93 -6.54 C:109 14.79 -6.88 C:9 20.28 -10.82 C:108 15.25 -8.24 C:8 20.88 -12.12 C:2 16.34 -10.87 C:113 16.42 -9.85 O 12.75 -10.99 C:104 10.65 -8.83 C:12 18.98 -16.02 C:4 16.29 -13.22 C:112 13.98 -11.71 C:105 12.05 -8.56 C:5 17.69 -12.79 C:110 13.44 -6.40 C:10 18.85 -10.46 C:101 12.22 -7.15 C:3 15.47 -12.04 C:106 13.05 -9.58 C:107 14.47 -9.44 C:7 20.23 -13.42 C:6 18.79 -13.72 C:11 19.76 -14.79 C:1 17.69 -11.36 C:111 15.06 -10.75 32 1 -2 33 2 -1 34 3 -1 35 4 -1 36 5 -1 6 23 1 7 25 1 29 8 -1 30 9 -1 37 10 -1 11 24 2 12 26 2 13 24 1 14 15 1 14 23 1 15 31 1 16 18 1 16 29 1 17 19 1 17 30 1 18 34 1 19 35 1 20 32 1 20 38 1 38 21 -1 21 39 1 22 26 1 22 33 1 23 27 2 37 24 -2 25 28 2 25 32 1 39 26 -2 27 31 1 27 33 1 28 36 1 28 38 1 29 31 1 30 38 1 32 39 1 33 34 1 34 39 1 35 36 1 35 37 1 36 37 1', '39 45 H 15.18 -13.18 H 12.28 -9.71 H 14.22 -8.49 H 21.18 -13.86 H 18.18 -14.32 C 10.05 -10.12 C 15.83 -14.57 C 13.30 -4.96 C 18.57 -9.05 C 20.97 -15.59 O 19.59 -17.29 O 14.14 -13.12 O 17.59 -15.97 C 9.95 -7.58 C 10.93 -6.54 C 14.79 -6.88 C 20.28 -10.82 C 15.25 -8.24 C 20.88 -12.12 C 16.34 -10.87 C 16.42 -9.85 O 12.75 -10.99 C 10.65 -8.83 C 18.98 -16.02 C 16.29 -13.22 C 13.98 -11.71 C 12.05 -8.56 C 17.69 -12.79 C 13.44 -6.40 C 18.85 -10.46 C 12.22 -7.15 C 15.47 -12.04 C 13.05 -9.58 C 14.47 -9.44 C 20.23 -13.42 C 18.79 -13.72 C 19.76 -14.79 C 17.69 -11.36 C 15.06 -10.75 32 1 -2 33 2 -1 34 3 -1 35 4 -1 36 5 -1 6 23 1 7 25 1 29 8 -1 30 9 -1 37 10 -1 11 24 2 12 26 2 13 24 1 14 15 1 14 23 1 15 31 1 16 18 1 16 29 1 17 19 1 17 30 1 18 34 1 19 35 1 20 32 1 20 38 1 38 21 -1 21 39 1 22 26 1 22 33 1 23 27 2 37 24 -2 25 28 2 25 32 1 39 26 -2 27 31 1 27 33 1 28 36 1 28 38 1 29 31 1 30 38 1 32 39 1 33 34 1 34 39 1 35 36 1 35 37 1 36 37 1', '39 45 H 15.18 -13.18 H 12.28 -9.71 H 14.22 -8.49 H 21.18 -13.86 H 18.18 -14.32 C:14 10.05 -10.12 C:16 15.83 -14.57 C:17 13.30 -4.96 C:19 18.57 -9.05 C:23 20.97 -15.59 O 19.59 -17.29 O 14.14 -13.12 O 17.59 -15.97 C:38 9.95 -7.58 C:27 10.93 -6.54 C:31 14.79 -6.88 C:31 20.28 -10.82 C:25 15.25 -8.24 C:23 20.88 -12.12 C:48 16.34 -10.87 C:32 16.42 -9.85 O 12.75 -10.99 C:132 10.65 -8.83 C:178 18.98 -16.02 C:142 16.29 -13.22 C:182 13.98 -11.71 C:142 12.05 -8.56 C:142 17.69 -12.79 C:35 13.44 -6.40 C:37 18.85 -10.46 C:47 12.22 -7.15 C:54 15.47 -12.04 C:77 13.05 -9.58 C:46 14.47 -9.44 C:34 20.23 -13.42 C:32 18.79 -13.72 C:30 19.76 -14.79 C:61 17.69 -11.36 C:59 15.06 -10.75 32 1 -2 33 2 -1 34 3 -1 35 4 -1 36 5 -1 6 23 1 7 25 1 29 8 -1 30 9 -1 37 10 -1 11 24 2 12 26 2 13 24 1 14 15 1 14 23 1 15 31 1 16 18 1 16 29 1 17 19 1 17 30 1 18 34 1 19 35 1 20 32 1 20 38 1 38 21 -1 21 39 1 22 26 1 22 33 1 23 27 2 37 24 -2 25 28 2 25 32 1 39 26 -2 27 31 1 27 33 1 28 36 1 28 38 1 29 31 1 30 38 1 32 39 1 33 34 1 34 39 1 35 36 1 35 37 1 36 37 1', 'C30H40O4', 464.358, 'C', 'cpb04_949_2', 312, '', '', '1', 1, NULL, NULL),
(7801, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Aromadendranes', '[H][C@@:3]15[CH2:2][C@@:1]6([CH2:113][C@@:111]14[C:112](=O)O[C@:106]3([H])[C:105]2=[C:104]([CH3:115])[CH2:103][CH2:102][CH:101]2[C@@H:110]([CH3:114])[CH2:109][CH2:108][C@@:107]34[H])[C:5](=[C:4]5[CH3:15])[C@:6]7([H])[C@:7]([H])([CH2:8][CH2:9][C@@H:10]6[CH3:14])[C@:11]7([CH3:13])[C:12](=O)O[CH3:12001]', '[H][C@@]15C[C@@]6(C[C@@]14C(=O)O[C@]3([H])C2=C(C)CCC2[C@@H](C)CC[C@@]34[H])C(=C5C)[C@]7([H])[C@]([H])(CC[C@@H]6C)[C@]7(C)C(=O)OC', '[H][C@@:54]15[CH2:49][C@@:61]6([CH2:33][C@@:59]14[C:182](=O)O[C@:77]3([H])[C:132]2=[C:141]([CH3:14])[CH2:38][CH2:27][CH:47]2[C@@H:35]([CH3:17])[CH2:31][CH2:25][C@@:46]34[H])[C:142](=[C:141]5[CH3:16])[C@:31]7([H])[C@:33]([H])([CH2:23][CH2:31][C@@H:37]6[CH3:19])[C@:30]7([CH3:23])[C:172](=O)O[CH3:51]', '40 46 H 15.18 -13.18 H 14.22 -8.49 H 21.18 -13.86 H 12.28 -9.71 H 18.18 -14.32 C:12001 16.84 -17.15 C:115 10.05 -10.12 C:15 15.83 -14.57 C:114 13.30 -4.96 C:14 18.57 -9.05 C:13 20.97 -15.59 O 19.59 -17.29 O 14.14 -13.12 C:103 9.95 -7.58 C:102 10.93 -6.54 C:109 14.79 -6.88 C:9 20.28 -10.82 C:108 15.25 -8.24 C:8 20.88 -12.12 C:2 16.34 -10.87 C:113 16.42 -9.85 O 17.59 -15.97 O 12.75 -10.99 C:104 10.65 -8.83 C:4 16.29 -13.22 C:12 18.98 -16.02 C:112 13.98 -11.71 C:105 12.05 -8.56 C:5 17.69 -12.79 C:110 13.44 -6.40 C:10 18.85 -10.46 C:101 12.22 -7.15 C:3 15.47 -12.04 C:107 14.47 -9.44 C:7 20.23 -13.42 C:106 13.05 -9.58 C:6 18.79 -13.72 C:1 17.69 -11.36 C:11 19.76 -14.79 C:111 15.06 -10.75 33 1 -2 34 2 -1 35 3 -1 36 4 -1 37 5 -1 6 22 1 7 24 1 8 25 1 30 9 -1 31 10 -1 39 11 -1 12 26 2 13 27 2 14 15 1 14 24 1 15 32 1 16 18 1 16 30 1 17 19 1 17 31 1 18 34 1 19 35 1 20 33 1 20 38 1 38 21 -1 21 40 1 22 26 1 23 27 1 23 36 1 24 28 2 25 29 2 25 33 1 39 26 -2 40 27 -2 28 32 1 28 36 1 29 37 1 29 38 1 30 32 1 31 38 1 33 40 1 34 36 1 34 40 1 35 37 1 35 39 1 37 39 1', '40 46 H 15.18 -13.18 H 14.22 -8.49 H 21.18 -13.86 H 12.28 -9.71 H 18.18 -14.32 C 16.84 -17.15 C 10.05 -10.12 C 15.83 -14.57 C 13.30 -4.96 C 18.57 -9.05 C 20.97 -15.59 O 19.59 -17.29 O 14.14 -13.12 C 9.95 -7.58 C 10.93 -6.54 C 14.79 -6.88 C 20.28 -10.82 C 15.25 -8.24 C 20.88 -12.12 C 16.34 -10.87 C 16.42 -9.85 O 17.59 -15.97 O 12.75 -10.99 C 10.65 -8.83 C 16.29 -13.22 C 18.98 -16.02 C 13.98 -11.71 C 12.05 -8.56 C 17.69 -12.79 C 13.44 -6.40 C 18.85 -10.46 C 12.22 -7.15 C 15.47 -12.04 C 14.47 -9.44 C 20.23 -13.42 C 13.05 -9.58 C 18.79 -13.72 C 17.69 -11.36 C 19.76 -14.79 C 15.06 -10.75 33 1 -2 34 2 -1 35 3 -1 36 4 -1 37 5 -1 6 22 1 7 24 1 8 25 1 30 9 -1 31 10 -1 39 11 -1 12 26 2 13 27 2 14 15 1 14 24 1 15 32 1 16 18 1 16 30 1 17 19 1 17 31 1 18 34 1 19 35 1 20 33 1 20 38 1 38 21 -1 21 40 1 22 26 1 23 27 1 23 36 1 24 28 2 25 29 2 25 33 1 39 26 -2 40 27 -2 28 32 1 28 36 1 29 37 1 29 38 1 30 32 1 31 38 1 33 40 1 34 36 1 34 40 1 35 37 1 35 39 1 37 39 1', '40 46 H 15.18 -13.18 H 14.22 -8.49 H 21.18 -13.86 H 12.28 -9.71 H 18.18 -14.32 C:51 16.84 -17.15 C:14 10.05 -10.12 C:16 15.83 -14.57 C:17 13.30 -4.96 C:19 18.57 -9.05 C:23 20.97 -15.59 O 19.59 -17.29 O 14.14 -13.12 C:38 9.95 -7.58 C:27 10.93 -6.54 C:31 14.79 -6.88 C:31 20.28 -10.82 C:25 15.25 -8.24 C:23 20.88 -12.12 C:49 16.34 -10.87 C:33 16.42 -9.85 O 17.59 -15.97 O 12.75 -10.99 C:141 10.65 -8.83 C:141 16.29 -13.22 C:172 18.98 -16.02 C:182 13.98 -11.71 C:132 12.05 -8.56 C:142 17.69 -12.79 C:35 13.44 -6.40 C:37 18.85 -10.46 C:47 12.22 -7.15 C:54 15.47 -12.04 C:46 14.47 -9.44 C:33 20.23 -13.42 C:77 13.05 -9.58 C:31 18.79 -13.72 C:61 17.69 -11.36 C:30 19.76 -14.79 C:59 15.06 -10.75 33 1 -2 34 2 -1 35 3 -1 36 4 -1 37 5 -1 6 22 1 7 24 1 8 25 1 30 9 -1 31 10 -1 39 11 -1 12 26 2 13 27 2 14 15 1 14 24 1 15 32 1 16 18 1 16 30 1 17 19 1 17 31 1 18 34 1 19 35 1 20 33 1 20 38 1 38 21 -1 21 40 1 22 26 1 23 27 1 23 36 1 24 28 2 25 29 2 25 33 1 39 26 -2 40 27 -2 28 32 1 28 36 1 29 37 1 29 38 1 30 32 1 31 38 1 33 40 1 34 36 1 34 40 1 35 37 1 35 39 1 37 39 1', 'C31H42O4', 478.369, 'C', 'cpb04_949_5', 312, '', '', '1', 1, NULL, NULL),
(7802, '(+) 5(9), 6-Tricyclohumulan-4a,8a,10a-triol 8-acetate', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@@:9]23[C@H:8](O[C:8001]([CH3:8002])=O)[C@@H:7]1[C@@H:6]([C:11]1([CH3:13])[CH3:12])[C@:5]2([H])[C@:4]([CH3:15])(O)[CH2:3][CH2:2][CH2:1][C@:10]3([CH3:14])O', '[H][C@@]23[C@H](OC(C)=O)[C@@H]1[C@@H](C1(C)C)[C@]2([H])[C@](C)(O)CCC[C@]3(C)O', '[H][C@@:52]23[C@H:69](O[C:171]([CH3:22])=O)[C@@H:28]1[C@@H:33]([C:23]1([CH3:15])[CH3:32])[C@:48]2([H])[C@:73]([CH3:25])(O)[CH2:45][CH2:25][CH2:37][C@:82]3([CH3:20])O', '23 25 H 16.04 -12.25 H 16.04 -8.92 C:8002 12.28 -14.65 C:13 11.88 -9.47 C:12 13.05 -7.87 C:14 17.56 -13.63 C:15 17.70 -7.64 O 11.86 -12.26 O 16.20 -13.28 O 16.32 -7.91 C:2 19.30 -10.66 C:1 18.64 -11.98 C:3 18.69 -9.35 O 14.15 -13.09 C:8001 12.76 -13.33 C:8 14.63 -11.77 C:7 13.80 -10.58 C:6 14.68 -9.40 C:11 13.26 -9.26 C:10 17.19 -12.28 C:4 17.25 -8.98 C:9 16.05 -11.34 C:5 16.05 -9.89 22 1 -1 23 2 -1 3 15 1 4 19 1 5 19 1 20 6 -1 21 7 -1 8 15 2 20 9 -2 21 10 -2 11 12 1 11 13 1 12 20 1 13 21 1 14 15 1 16 14 -2 16 17 1 16 22 1 17 18 1 17 19 -1 18 19 -1 18 23 1 20 22 1 21 23 1 22 23 1', '23 25 H 16.04 -12.25 H 16.04 -8.92 C 12.28 -14.65 C 11.88 -9.47 C 13.05 -7.87 C 17.56 -13.63 C 17.70 -7.64 O 11.86 -12.26 O 16.20 -13.28 O 16.32 -7.91 C 19.30 -10.66 C 18.64 -11.98 C 18.69 -9.35 O 14.15 -13.09 C 12.76 -13.33 C 14.63 -11.77 C 13.80 -10.58 C 14.68 -9.40 C 13.26 -9.26 C 17.19 -12.28 C 17.25 -8.98 C 16.05 -11.34 C 16.05 -9.89 22 1 -1 23 2 -1 3 15 1 4 19 1 5 19 1 20 6 -1 21 7 -1 8 15 2 20 9 -2 21 10 -2 11 12 1 11 13 1 12 20 1 13 21 1 14 15 1 16 14 -2 16 17 1 16 22 1 17 18 1 17 19 -1 18 19 -1 18 23 1 20 22 1 21 23 1 22 23 1', '23 25 H 16.04 -12.25 H 16.04 -8.92 C:22 12.28 -14.65 C:15 11.88 -9.47 C:32 13.05 -7.87 C:20 17.56 -13.63 C:25 17.70 -7.64 O 11.86 -12.26 O 16.20 -13.28 O 16.32 -7.91 C:25 19.30 -10.66 C:37 18.64 -11.98 C:45 18.69 -9.35 O 14.15 -13.09 C:171 12.76 -13.33 C:69 14.63 -11.77 C:28 13.80 -10.58 C:33 14.68 -9.40 C:23 13.26 -9.26 C:82 17.19 -12.28 C:73 17.25 -8.98 C:52 16.05 -11.34 C:48 16.05 -9.89 22 1 -1 23 2 -1 3 15 1 4 19 1 5 19 1 20 6 -1 21 7 -1 8 15 2 20 9 -2 21 10 -2 11 12 1 11 13 1 12 20 1 13 21 1 14 15 1 16 14 -2 16 17 1 16 22 1 17 18 1 17 19 -1 18 19 -1 18 23 1 20 22 1 21 23 1 22 23 1', 'C17H28O4', 296.195, 'C', 'ph59_39_7', 1396, '', '', '1', 1, NULL, NULL),
(7803, '7S)-E)-Taylopyran', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:14][C:10]2=[CH:9][CH2:8][C@H:7]([CH:6]=[C:5]1[CH2:1][CH2:2][CH:3]=[C:4]1[CH3:15])[C:11]([CH3:13])([CH3:12])O2', 'CC2=CC[C@H](C=C1CCC=C1C)C(C)(C)O2', '[CH3:21][C:149]2=[CH:94][CH2:27][C@H:43]([CH:118]=[C:149]1[CH2:28][CH2:30][CH:134]=[C:141]1[CH3:13])[C:77]([CH3:28])([CH3:21])O2', '16 17 C:14 19.69 -9.13 C:15 12.05 -13.17 C:13 18.25 -12.92 C:12 16.27 -12.92 C:9 17.26 -9.13 C:3 11.40 -10.76 C:6 14.83 -11.93 C:2 12.10 -9.55 C:8 16.05 -9.84 C:1 13.47 -9.84 O 18.47 -11.23 C:10 18.47 -9.84 C:4 12.34 -11.80 C:5 13.62 -11.23 C:7 16.05 -11.23 C:11 17.26 -11.93 1 12 1 2 13 1 3 16 1 4 16 1 5 9 1 5 12 2 6 8 1 6 13 2 7 14 2 15 7 -1 8 10 1 9 15 1 10 14 1 11 12 1 11 16 1 13 14 1 15 16 1', '16 17 C 19.69 -9.13 C 12.05 -13.17 C 18.25 -12.92 C 16.27 -12.92 C 17.26 -9.13 C 11.40 -10.76 C 14.83 -11.93 C 12.10 -9.55 C 16.05 -9.84 C 13.47 -9.84 O 18.47 -11.23 C 18.47 -9.84 C 12.34 -11.80 C 13.62 -11.23 C 16.05 -11.23 C 17.26 -11.93 1 12 1 2 13 1 3 16 1 4 16 1 5 9 1 5 12 2 6 8 1 6 13 2 7 14 2 15 7 -1 8 10 1 9 15 1 10 14 1 11 12 1 11 16 1 13 14 1 15 16 1', '16 17 C:21 19.69 -9.13 C:13 12.05 -13.17 C:28 18.25 -12.92 C:21 16.27 -12.92 C:94 17.26 -9.13 C:134 11.40 -10.76 C:118 14.83 -11.93 C:30 12.10 -9.55 C:27 16.05 -9.84 C:28 13.47 -9.84 O 18.47 -11.23 C:149 18.47 -9.84 C:141 12.34 -11.80 C:149 13.62 -11.23 C:43 16.05 -11.23 C:77 17.26 -11.93 1 12 1 2 13 1 3 16 1 4 16 1 5 9 1 5 12 2 6 8 1 6 13 2 7 14 2 15 7 -1 8 10 1 9 15 1 10 14 1 11 12 1 11 16 1 13 14 1 15 16 1', 'C15H22O', 218.16, 'B', 'ph65_2277_25', 2377, '', '', '1', 1, NULL, NULL),
(7804, '6S,7S,10R)-Taylocyclane', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:15][C:4]1=[CH:3][CH2:2][CH:1]=[C:5]1[CH:6]2[CH:7]3[CH2:8][CH2:9][C:10]2([CH3:14])O[C:11]3([CH3:12])[CH3:13]', 'CC1=CCC=C1C2C3CCC2(C)OC3(C)C', '[CH3:15][C:144]1=[CH:128][CH2:40][CH:127]=[C:144]1[CH:52]2[CH:51]3[CH2:23][CH2:34][C:87]2([CH3:19])O[C:78]3([CH3:26])[CH3:30]', '16 18 C:15 13.21 -11.63 C:12 17.70 -11.21 C:13 18.19 -13.43 C:14 15.09 -14.21 C:3 12.91 -9.15 C:1 15.04 -8.53 C:2 13.78 -8.04 C:8 14.72 -12.43 C:9 13.84 -13.35 O 16.35 -13.44 C:4 13.69 -10.31 C:5 15.04 -9.93 C:7 16.14 -11.95 C:6 16.14 -10.79 C:11 17.13 -12.50 C:10 15.39 -12.84 1 11 1 2 15 1 3 15 1 4 16 1 5 7 1 5 11 2 6 7 1 6 12 2 8 9 1 8 13 1 9 16 1 10 15 1 10 16 1 11 12 1 12 14 1 13 14 1 13 15 1 14 16 1', '16 18 C 13.21 -11.63 C 17.70 -11.21 C 18.19 -13.43 C 15.09 -14.21 C 12.91 -9.15 C 15.04 -8.53 C 13.78 -8.04 C 14.72 -12.43 C 13.84 -13.35 O 16.35 -13.44 C 13.69 -10.31 C 15.04 -9.93 C 16.14 -11.95 C 16.14 -10.79 C 17.13 -12.50 C 15.39 -12.84 1 11 1 2 15 1 3 15 1 4 16 1 5 7 1 5 11 2 6 7 1 6 12 2 8 9 1 8 13 1 9 16 1 10 15 1 10 16 1 11 12 1 12 14 1 13 14 1 13 15 1 14 16 1', '16 18 C:15 13.21 -11.63 C:26 17.70 -11.21 C:30 18.19 -13.43 C:19 15.09 -14.21 C:128 12.91 -9.15 C:127 15.04 -8.53 C:40 13.78 -8.04 C:23 14.72 -12.43 C:34 13.84 -13.35 O 16.35 -13.44 C:144 13.69 -10.31 C:144 15.04 -9.93 C:51 16.14 -11.95 C:52 16.14 -10.79 C:78 17.13 -12.50 C:87 15.39 -12.84 1 11 1 2 15 1 3 15 1 4 16 1 5 7 1 5 11 2 6 7 1 6 12 2 8 9 1 8 13 1 9 16 1 10 15 1 10 16 1 11 12 1 12 14 1 13 14 1 13 15 1 14 16 1', 'C15H22O', 218.16, 'B', 'ph65_2277_26', 2377, '', '', '1', 1, NULL, NULL),
(7805, '(5S*,7S*)-Taylofuran', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:14][C:10](=O)[CH2:9][CH2:8][C@@H:7]2[CH2:6][C@:5]1([CH2:1][CH2:2][CH:3]=[C:4]1[CH3:15])O[C:11]2([CH3:12])[CH3:13]', 'CC(=O)CC[C@@H]2C[C@]1(CCC=C1C)OC2(C)C', '[CH3:29][C:206](=O)[CH2:43][CH2:24][C@@H:49]2[CH2:40][C@:93]1([CH2:41][CH2:29][CH:127]=[C:143]1[CH3:12])O[C:82]2([CH3:24])[CH3:30]', '17 18 C:14 19.99 -10.97 C:15 11.19 -11.78 C:12 15.10 -13.80 C:13 13.12 -13.80 O 19.24 -13.28 C:3 11.58 -9.31 C:2 12.71 -8.49 C:9 17.62 -11.47 C:8 16.58 -12.42 C:1 13.85 -9.31 C:6 14.81 -10.65 O 12.98 -11.98 C:10 18.95 -11.91 C:4 12.00 -10.65 C:7 15.25 -11.98 C:11 14.11 -12.81 C:5 13.41 -10.65 1 13 1 2 14 1 3 16 1 4 16 1 5 13 2 6 7 1 6 14 2 7 10 1 8 9 1 8 13 1 15 9 -1 10 17 1 11 15 1 11 17 1 12 16 1 17 12 -1 14 17 1 15 16 1', '17 18 C 19.99 -10.97 C 11.19 -11.78 C 15.10 -13.80 C 13.12 -13.80 O 19.24 -13.28 C 11.58 -9.31 C 12.71 -8.49 C 17.62 -11.47 C 16.58 -12.42 C 13.85 -9.31 C 14.81 -10.65 O 12.98 -11.98 C 18.95 -11.91 C 12.00 -10.65 C 15.25 -11.98 C 14.11 -12.81 C 13.41 -10.65 1 13 1 2 14 1 3 16 1 4 16 1 5 13 2 6 7 1 6 14 2 7 10 1 8 9 1 8 13 1 15 9 -1 10 17 1 11 15 1 11 17 1 12 16 1 17 12 -1 14 17 1 15 16 1', '17 18 C:29 19.99 -10.97 C:12 11.19 -11.78 C:24 15.10 -13.80 C:30 13.12 -13.80 O 19.24 -13.28 C:127 11.58 -9.31 C:29 12.71 -8.49 C:43 17.62 -11.47 C:24 16.58 -12.42 C:41 13.85 -9.31 C:40 14.81 -10.65 O 12.98 -11.98 C:206 18.95 -11.91 C:143 12.00 -10.65 C:49 15.25 -11.98 C:82 14.11 -12.81 C:93 13.41 -10.65 1 13 1 2 14 1 3 16 1 4 16 1 5 13 2 6 7 1 6 14 2 7 10 1 8 9 1 8 13 1 15 9 -1 10 17 1 11 15 1 11 17 1 12 16 1 17 12 -1 14 17 1 15 16 1', 'C15H24O2', 236.159, 'B', 'ph65_2277_27', 2377, '', '', '1', 1, NULL, NULL),
(7806, '', '(+)-Bisabola-2,10-diene[1,9]oxide', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@:5]12[CH:4]=[C:3]([CH3:15])[CH2:2][CH2:1][C@@:6]1([H])[C@@H:7]([CH3:14])[CH2:8][C@@H:9]([CH:10]=[C:11]([CH3:13])[CH3:12])O2', '[H][C@]12C=C(C)CC[C@@]1([H])[C@@H](C)C[C@@H](C=C(C)C)O2', '[H][C@:74]12[CH:122]=[C:141]([CH3:24])[CH2:32][CH2:17][C@@:39]1([H])[C@@H:33]([CH3:19])[CH2:36][C@@H:75]([CH:127]=[C:135]([CH3:19])[CH3:26])O2', '18 19 H 14.28 -13.47 H 14.28 -9.92 C:13 19.31 -11.02 C:12 20.56 -13.15 C:15 10.56 -13.20 C:14 15.54 -8.84 C:10 18.06 -13.15 C:4 13.05 -13.20 C:2 11.82 -11.01 C:1 13.05 -10.27 C:8 16.79 -11.01 O 15.54 -13.16 C:11 19.31 -12.45 C:3 11.82 -12.47 C:9 16.79 -12.45 C:7 15.54 -10.27 C:5 14.28 -12.47 C:6 14.28 -11.01 17 1 -2 18 2 -2 3 13 1 4 13 1 5 14 1 16 6 -1 7 13 2 15 7 -1 8 14 2 8 17 1 9 10 1 9 14 1 10 18 1 11 15 1 11 16 1 12 15 1 12 17 1 16 18 1 17 18 1', '18 19 H 14.28 -13.47 H 14.28 -9.92 C 19.31 -11.02 C 20.56 -13.15 C 10.56 -13.20 C 15.54 -8.84 C 18.06 -13.15 C 13.05 -13.20 C 11.82 -11.01 C 13.05 -10.27 C 16.79 -11.01 O 15.54 -13.16 C 19.31 -12.45 C 11.82 -12.47 C 16.79 -12.45 C 15.54 -10.27 C 14.28 -12.47 C 14.28 -11.01 17 1 -2 18 2 -2 3 13 1 4 13 1 5 14 1 16 6 -1 7 13 2 15 7 -1 8 14 2 8 17 1 9 10 1 9 14 1 10 18 1 11 15 1 11 16 1 12 15 1 12 17 1 16 18 1 17 18 1', '18 19 H 14.28 -13.47 H 14.28 -9.92 C:19 19.31 -11.02 C:26 20.56 -13.15 C:24 10.56 -13.20 C:19 15.54 -8.84 C:127 18.06 -13.15 C:122 13.05 -13.20 C:32 11.82 -11.01 C:17 13.05 -10.27 C:36 16.79 -11.01 O 15.54 -13.16 C:135 19.31 -12.45 C:141 11.82 -12.47 C:75 16.79 -12.45 C:33 15.54 -10.27 C:74 14.28 -12.47 C:39 14.28 -11.01 17 1 -2 18 2 -2 3 13 1 4 13 1 5 14 1 16 6 -1 7 13 2 15 7 -1 8 14 2 8 17 1 9 10 1 9 14 1 10 18 1 11 15 1 11 16 1 12 15 1 12 17 1 16 18 1 17 18 1', 'C15H24O', 220.176, 'C', 'ph51_679_1', 2426, '', '', '1', 1, NULL, NULL),
(7807, '', '(+)-Bisabola-2,10-diene[1,9]oxide', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@:5]12[CH:4]=[C:3]([CH3:15])[CH2:2][CH2:1][C@@:6]1([H])[C@@H:7]([CH3:14])[CH2:8][C@@H:9]([CH:10]=[C:11]([CH3:13])[CH3:12])O2', '[H][C@]12C=C(C)CC[C@@]1([H])[C@@H](C)C[C@@H](C=C(C)C)O2', '[H][C@:75]12[CH:124]=[C:141]([CH3:25])[CH2:33][CH2:18][C@@:40]1([H])[C@@H:35]([CH3:21])[CH2:38][C@@H:77]([CH:129]=[C:135]([CH3:20])[CH3:27])O2', '18 19 H 14.28 -13.47 H 14.28 -9.92 C:13 19.31 -11.02 C:12 20.56 -13.15 C:15 10.56 -13.20 C:14 15.54 -8.84 C:10 18.06 -13.15 C:4 13.05 -13.20 C:2 11.82 -11.01 C:1 13.05 -10.27 C:8 16.79 -11.01 O 15.54 -13.16 C:11 19.31 -12.45 C:3 11.82 -12.47 C:9 16.79 -12.45 C:7 15.54 -10.27 C:5 14.28 -12.47 C:6 14.28 -11.01 17 1 -2 18 2 -2 3 13 1 4 13 1 5 14 1 16 6 -1 7 13 2 15 7 -1 8 14 2 8 17 1 9 10 1 9 14 1 10 18 1 11 15 1 11 16 1 12 15 1 12 17 1 16 18 1 17 18 1', '18 19 H 14.28 -13.47 H 14.28 -9.92 C 19.31 -11.02 C 20.56 -13.15 C 10.56 -13.20 C 15.54 -8.84 C 18.06 -13.15 C 13.05 -13.20 C 11.82 -11.01 C 13.05 -10.27 C 16.79 -11.01 O 15.54 -13.16 C 19.31 -12.45 C 11.82 -12.47 C 16.79 -12.45 C 15.54 -10.27 C 14.28 -12.47 C 14.28 -11.01 17 1 -2 18 2 -2 3 13 1 4 13 1 5 14 1 16 6 -1 7 13 2 15 7 -1 8 14 2 8 17 1 9 10 1 9 14 1 10 18 1 11 15 1 11 16 1 12 15 1 12 17 1 16 18 1 17 18 1', '18 19 H 14.28 -13.47 H 14.28 -9.92 C:20 19.31 -11.02 C:27 20.56 -13.15 C:25 10.56 -13.20 C:21 15.54 -8.84 C:129 18.06 -13.15 C:124 13.05 -13.20 C:33 11.82 -11.01 C:18 13.05 -10.27 C:38 16.79 -11.01 O 15.54 -13.16 C:135 19.31 -12.45 C:141 11.82 -12.47 C:77 16.79 -12.45 C:35 15.54 -10.27 C:75 14.28 -12.47 C:40 14.28 -11.01 17 1 -2 18 2 -2 3 13 1 4 13 1 5 14 1 16 6 -1 7 13 2 15 7 -1 8 14 2 8 17 1 9 10 1 9 14 1 10 18 1 11 15 1 11 16 1 12 15 1 12 17 1 16 18 1 17 18 1', 'C15H24O', 220.176, 'B', 'ph51_679_1', 2426, '', '', '1', 1, NULL, NULL),
(7808, '', '(-)-4''-O-Methyl-nyasol', 'Lignans', 'Neolignans', '', '[CH2:9]=[CH:8][CH:7]([CH:108]=[CH:107][c:101]1[cH:102][cH:103][c:104](O[CH3:104001])[cH:105][cH:106]1)[c:1]2[cH:6][cH:5][c:4](O)[cH:3][cH:2]2', 'C=CC(C=Cc1ccc(OC)cc1)c2ccc(O)cc2', '[CH2:115]=[CH:142][CH:48]([CH:133]=[CH:129][c:130]1[cH:131][cH:114][c:160](O[CH3:55])[cH:114][cH:131]1)[c:135]2[cH:129][cH:116][c:157](O)[cH:116][cH:129]2', '20 21 C:9 15.57 -12.92 C:104001 21.63 -10.92 O 9.50 -13.61 C:8 15.57 -11.50 C:107 15.57 -8.72 C:108 14.36 -9.40 C:5 10.71 -11.50 C:3 11.93 -13.61 C:102 18.01 -8.72 C:106 16.79 -10.80 C:103 19.21 -9.43 C:105 18.01 -11.50 C:6 11.93 -10.80 C:2 13.13 -12.92 O 20.41 -11.59 C:4 10.71 -12.92 C:101 16.79 -9.43 C:104 19.21 -10.80 C:1 13.13 -11.50 C:7 14.36 -10.80 1 4 2 2 15 1 3 16 1 4 20 1 5 6 2 5 17 1 6 20 1 7 13 1 7 16 2 8 14 2 8 16 1 9 11 2 9 17 1 10 12 1 10 17 2 11 18 1 12 18 2 13 19 2 14 19 1 15 18 1 19 20 1', '20 21 C 15.57 -12.92 C 21.63 -10.92 O 9.50 -13.61 C 15.57 -11.50 C 15.57 -8.72 C 14.36 -9.40 C 10.71 -11.50 C 11.93 -13.61 C 18.01 -8.72 C 16.79 -10.80 C 19.21 -9.43 C 18.01 -11.50 C 11.93 -10.80 C 13.13 -12.92 O 20.41 -11.59 C 10.71 -12.92 C 16.79 -9.43 C 19.21 -10.80 C 13.13 -11.50 C 14.36 -10.80 1 4 2 2 15 1 3 16 1 4 20 1 5 6 2 5 17 1 6 20 1 7 13 1 7 16 2 8 14 2 8 16 1 9 11 2 9 17 1 10 12 1 10 17 2 11 18 1 12 18 2 13 19 2 14 19 1 15 18 1 19 20 1', '20 21 C:115 15.57 -12.92 C:55 21.63 -10.92 O 9.50 -13.61 C:142 15.57 -11.50 C:129 15.57 -8.72 C:133 14.36 -9.40 C:116 10.71 -11.50 C:116 11.93 -13.61 C:131 18.01 -8.72 C:131 16.79 -10.80 C:114 19.21 -9.43 C:114 18.01 -11.50 C:129 11.93 -10.80 C:129 13.13 -12.92 O 20.41 -11.59 C:157 10.71 -12.92 C:130 16.79 -9.43 C:160 19.21 -10.80 C:135 13.13 -11.50 C:48 14.36 -10.80 1 4 2 2 15 1 3 16 1 4 20 1 5 6 2 5 17 1 6 20 1 7 13 1 7 16 2 8 14 2 8 16 1 9 11 2 9 17 1 10 12 1 10 17 2 11 18 1 12 18 2 13 19 2 14 19 1 15 18 1 19 20 1', 'C18H18O2', 266.191, 'A', 'ph53_1103_1', 2116, '', '', '1', 1, NULL, NULL),
(7809, '', '(-)-4''-O-Methyl-nyasol', 'Lignans', 'Neolignans', '', '[CH2:9]=[CH:8][CH:7]([CH:108]=[CH:107][c:101]1[cH:102][cH:103][c:104](O[CH3:104001])[cH:105][cH:106]1)[c:1]2[cH:6][cH:5][c:4](O)[cH:3][cH:2]2', 'C=CC(C=Cc1ccc(OC)cc1)c2ccc(O)cc2', '[CH2:115]=[CH:141][CH:47]([CH:132]=[CH:129][c:130]1[cH:130][cH:114][c:159](O[CH3:55])[cH:114][cH:130]1)[c:136]2[cH:129][cH:115][c:154](O)[cH:115][cH:129]2', '20 21 C:9 15.57 -12.92 C:104001 21.63 -10.92 O 9.50 -13.61 C:8 15.57 -11.50 C:107 15.57 -8.72 C:108 14.36 -9.40 C:5 10.71 -11.50 C:3 11.93 -13.61 C:102 18.01 -8.72 C:106 16.79 -10.80 C:103 19.21 -9.43 C:105 18.01 -11.50 C:6 11.93 -10.80 C:2 13.13 -12.92 O 20.41 -11.59 C:4 10.71 -12.92 C:101 16.79 -9.43 C:104 19.21 -10.80 C:1 13.13 -11.50 C:7 14.36 -10.80 1 4 2 2 15 1 3 16 1 4 20 1 5 6 2 5 17 1 6 20 1 7 13 1 7 16 2 8 14 2 8 16 1 9 11 2 9 17 1 10 12 1 10 17 2 11 18 1 12 18 2 13 19 2 14 19 1 15 18 1 19 20 1', '20 21 C 15.57 -12.92 C 21.63 -10.92 O 9.50 -13.61 C 15.57 -11.50 C 15.57 -8.72 C 14.36 -9.40 C 10.71 -11.50 C 11.93 -13.61 C 18.01 -8.72 C 16.79 -10.80 C 19.21 -9.43 C 18.01 -11.50 C 11.93 -10.80 C 13.13 -12.92 O 20.41 -11.59 C 10.71 -12.92 C 16.79 -9.43 C 19.21 -10.80 C 13.13 -11.50 C 14.36 -10.80 1 4 2 2 15 1 3 16 1 4 20 1 5 6 2 5 17 1 6 20 1 7 13 1 7 16 2 8 14 2 8 16 1 9 11 2 9 17 1 10 12 1 10 17 2 11 18 1 12 18 2 13 19 2 14 19 1 15 18 1 19 20 1', '20 21 C:115 15.57 -12.92 C:55 21.63 -10.92 O 9.50 -13.61 C:141 15.57 -11.50 C:129 15.57 -8.72 C:132 14.36 -9.40 C:115 10.71 -11.50 C:115 11.93 -13.61 C:130 18.01 -8.72 C:130 16.79 -10.80 C:114 19.21 -9.43 C:114 18.01 -11.50 C:129 11.93 -10.80 C:129 13.13 -12.92 O 20.41 -11.59 C:154 10.71 -12.92 C:130 16.79 -9.43 C:159 19.21 -10.80 C:136 13.13 -11.50 C:47 14.36 -10.80 1 4 2 2 15 1 3 16 1 4 20 1 5 6 2 5 17 1 6 20 1 7 13 1 7 16 2 8 14 2 8 16 1 9 11 2 9 17 1 10 12 1 10 17 2 11 18 1 12 18 2 13 19 2 14 19 1 15 18 1 19 20 1', 'C18H18O2', 266.191, 'C', 'ph53_1103_1', 2116, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(7810, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:12][C:11]2=[CH:10][CH2:9][CH2:8][C:7]([CH3:14])([c:6]1[cH:5][cH:4][c:3]([CH3:15])[cH:2][cH:1]1)[CH2:13]2', 'CC2=CCCC(C)(c1ccc(C)cc1)C2', '[CH3:24][C:133]2=[CH:121][CH2:34][CH2:35][C:37]([CH3:29])([c:147]1[cH:126][cH:129][c:135]([CH3:21])[cH:129][cH:126]1)[CH2:43]2', '15 16 C:12 19.82 -11.46 C:15 11.34 -13.59 C:14 16.20 -12.13 C:10 18.62 -9.37 C:4 13.77 -13.59 C:2 12.56 -11.46 C:5 14.98 -12.87 C:1 13.77 -10.75 C:9 17.41 -8.66 C:8 16.20 -9.37 C:13 17.41 -11.43 C:11 18.62 -10.75 C:3 12.56 -12.87 C:6 14.98 -11.46 C:7 16.20 -10.75 1 12 1 2 13 1 3 15 1 4 9 1 4 12 2 5 7 2 5 13 1 6 8 1 6 13 2 7 14 1 8 14 2 9 10 1 10 15 1 11 12 1 11 15 1 14 15 1', '15 16 C 19.82 -11.46 C 11.34 -13.59 C 16.20 -12.13 C 18.62 -9.37 C 13.77 -13.59 C 12.56 -11.46 C 14.98 -12.87 C 13.77 -10.75 C 17.41 -8.66 C 16.20 -9.37 C 17.41 -11.43 C 18.62 -10.75 C 12.56 -12.87 C 14.98 -11.46 C 16.20 -10.75 1 12 1 2 13 1 3 15 1 4 9 1 4 12 2 5 7 2 5 13 1 6 8 1 6 13 2 7 14 1 8 14 2 9 10 1 10 15 1 11 12 1 11 15 1 14 15 1', '15 16 C:24 19.82 -11.46 C:21 11.34 -13.59 C:29 16.20 -12.13 C:121 18.62 -9.37 C:129 13.77 -13.59 C:129 12.56 -11.46 C:126 14.98 -12.87 C:126 13.77 -10.75 C:34 17.41 -8.66 C:35 16.20 -9.37 C:43 17.41 -11.43 C:133 18.62 -10.75 C:135 12.56 -12.87 C:147 14.98 -11.46 C:37 16.20 -10.75 1 12 1 2 13 1 3 15 1 4 9 1 4 12 2 5 7 2 5 13 1 6 8 1 6 13 2 7 14 1 8 14 2 9 10 1 10 15 1 11 12 1 11 15 1 14 15 1', 'C15H20', 200.161, 'C', 'ph65_2045_15', 1197, '', '', '1', 1, NULL, NULL),
(7811, '', 'Tenuifolene', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:15][C:3]2=[CH:2][CH2:1][C:6]([C:7]1([CH3:14])[CH2:8][CH2:9][CH:10]=[C:11]([CH3:12])[CH2:13]1)=[CH:5][CH2:4]2', 'CC2=CCC(C1(C)CCC=C(C)C1)=CC2', '[CH3:23][C:131]2=[CH:119][CH2:32][C:141]([C:37]1([CH3:25])[CH2:32][CH2:23][CH:120]=[C:133]([CH3:24])[CH2:41]1)=[CH:117][CH2:26]2', '15 16 C:15 11.32 -13.63 C:12 19.80 -11.50 C:14 16.18 -12.17 C:10 18.60 -9.41 C:2 12.54 -11.50 C:5 14.96 -12.91 C:9 17.39 -8.70 C:4 13.75 -13.63 C:1 13.75 -10.79 C:8 16.18 -9.41 C:13 17.39 -11.47 C:3 12.54 -12.91 C:11 18.60 -10.79 C:6 14.96 -11.50 C:7 16.18 -10.79 1 12 1 2 13 1 3 15 1 4 7 1 4 13 2 5 9 1 5 12 2 6 8 1 6 14 2 7 10 1 8 12 1 9 14 1 10 15 1 11 13 1 11 15 1 14 15 1', '15 16 C 11.32 -13.63 C 19.80 -11.50 C 16.18 -12.17 C 18.60 -9.41 C 12.54 -11.50 C 14.96 -12.91 C 17.39 -8.70 C 13.75 -13.63 C 13.75 -10.79 C 16.18 -9.41 C 17.39 -11.47 C 12.54 -12.91 C 18.60 -10.79 C 14.96 -11.50 C 16.18 -10.79 1 12 1 2 13 1 3 15 1 4 7 1 4 13 2 5 9 1 5 12 2 6 8 1 6 14 2 7 10 1 8 12 1 9 14 1 10 15 1 11 13 1 11 15 1 14 15 1', '15 16 C:23 11.32 -13.63 C:24 19.80 -11.50 C:25 16.18 -12.17 C:120 18.60 -9.41 C:119 12.54 -11.50 C:117 14.96 -12.91 C:23 17.39 -8.70 C:26 13.75 -13.63 C:32 13.75 -10.79 C:32 16.18 -9.41 C:41 17.39 -11.47 C:131 12.54 -12.91 C:133 18.60 -10.79 C:141 14.96 -11.50 C:37 16.18 -10.79 1 12 1 2 13 1 3 15 1 4 7 1 4 13 2 5 9 1 5 12 2 6 8 1 6 14 2 7 10 1 8 12 1 9 14 1 10 15 1 11 13 1 11 15 1 14 15 1', 'C15H22', 202.161, 'C', 'ph65_2045_17', 1197, '', '', '1', 1, NULL, NULL),
(7812, '', 'Lanceoloxide', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH3:15][C:3]2=[CH:2][CH2:1][CH:6]([C:7]1([CH3:14])[CH2:8][CH2:9][CH:10]=[C:11]([CH3:12])[CH2:13]O1)[CH2:5][CH2:4]2', 'CC2=CCC(C1(C)CCC=C(C)CO1)CC2', '[CH3:23][C:133]2=[CH:121][CH2:26][CH:41]([C:79]1([CH3:19])[CH2:39][CH2:23][CH:125]=[C:136]([CH3:21])[CH2:64]O1)[CH2:31][CH2:26]2', '16 17 C:15 11.49 -14.23 C:12 19.61 -8.01 C:14 16.49 -12.75 C:10 19.51 -10.38 C:2 12.75 -12.06 C:9 19.01 -11.70 C:1 13.97 -11.34 C:4 13.97 -14.23 C:5 15.22 -13.50 C:13 17.40 -8.96 C:8 17.65 -12.12 O 16.49 -9.93 C:3 12.75 -13.50 C:11 18.81 -9.16 C:6 15.22 -12.06 C:7 16.49 -11.34 1 13 1 2 14 1 3 16 1 4 6 1 4 14 2 5 7 1 5 13 2 6 11 1 7 15 1 8 9 1 8 13 1 9 15 1 10 12 1 10 14 1 11 16 1 12 16 1 15 16 1', '16 17 C 11.49 -14.23 C 19.61 -8.01 C 16.49 -12.75 C 19.51 -10.38 C 12.75 -12.06 C 19.01 -11.70 C 13.97 -11.34 C 13.97 -14.23 C 15.22 -13.50 C 17.40 -8.96 C 17.65 -12.12 O 16.49 -9.93 C 12.75 -13.50 C 18.81 -9.16 C 15.22 -12.06 C 16.49 -11.34 1 13 1 2 14 1 3 16 1 4 6 1 4 14 2 5 7 1 5 13 2 6 11 1 7 15 1 8 9 1 8 13 1 9 15 1 10 12 1 10 14 1 11 16 1 12 16 1 15 16 1', '16 17 C:23 11.49 -14.23 C:21 19.61 -8.01 C:19 16.49 -12.75 C:125 19.51 -10.38 C:121 12.75 -12.06 C:23 19.01 -11.70 C:26 13.97 -11.34 C:26 13.97 -14.23 C:31 15.22 -13.50 C:64 17.40 -8.96 C:39 17.65 -12.12 O 16.49 -9.93 C:133 12.75 -13.50 C:136 18.81 -9.16 C:41 15.22 -12.06 C:79 16.49 -11.34 1 13 1 2 14 1 3 16 1 4 6 1 4 14 2 5 7 1 5 13 2 6 11 1 7 15 1 8 9 1 8 13 1 9 15 1 10 12 1 10 14 1 11 16 1 12 16 1 15 16 1', 'C15H24O', 220.16, 'C', 'ph65_2045_21', 1197, '', '', '1', 1, NULL, NULL),
(7813, '', '', 'Aromatics', 'Stilbenes', '', '[CH3:201001]O[CH:191]4[CH2:192][c:301]1[cH:306][cH:305][cH:304][c:303]([cH:302]1)O[c:106]2[c:101]([cH:102][cH:103][c:104](O)[c:105]2O)[CH2:92][CH2:91][c:1]3[cH:2][cH:3][c:4]([cH:5][cH:6]3)O[c:203]5[cH:202][c:201]4[cH:206][c:205](O)[c:204]5O', 'COC4Cc1cccc(c1)Oc2c(ccc(O)c2O)CCc3ccc(cc3)Oc5cc4cc(O)c5O', '[CH3:9999]O[CH:86]4[CH2:45][c:140]1[cH:125][cH:129][cH:114][c:159]([cH:118]1)O[c:142]2[c:128]([cH:121][cH:114][c:146](O)[c:139]2O)[CH2:31][CH2:37][c:141]3[cH:131][cH:123][c:155]([cH:123][cH:131]3)O[c:149]5[cH:109][c:132]4[cH:107][c:148](O)[c:135]5O', '36 40 C:201001 15.46 -9.83 O 20.20 -6.12 O 14.29 -16.21 O 11.90 -14.83 O 20.20 -8.90 C:305 21.23 -12.08 C:306 20.10 -12.77 C:304 21.23 -10.79 C:2 13.34 -10.15 C:6 12.22 -8.20 C:103 17.80 -6.24 C:3 12.22 -10.79 C:5 11.08 -8.83 C:102 16.72 -6.89 C:302 18.97 -10.79 C:206 15.46 -14.12 C:202 14.29 -12.08 C:91 14.46 -8.20 C:92 15.59 -8.83 C:192 17.80 -12.77 O 16.62 -10.67 O 9.91 -10.80 O 18.51 -9.84 C:1 13.34 -8.83 C:301 18.97 -12.08 C:104 18.97 -6.89 C:205 14.29 -14.79 C:4 11.08 -10.15 C:303 20.10 -10.15 C:201 15.46 -12.77 C:101 16.72 -8.20 C:204 13.12 -14.12 C:105 18.97 -8.20 C:203 13.12 -12.77 C:106 17.80 -8.83 C:191 16.62 -12.08 1 21 1 2 26 1 3 27 1 4 32 1 5 33 1 6 7 2 6 8 1 7 25 1 8 29 2 9 12 2 9 24 1 10 13 1 10 24 2 11 14 2 11 26 1 12 28 1 13 28 2 14 31 1 15 25 2 15 29 1 16 27 2 16 30 1 17 30 2 17 34 1 18 19 1 18 24 1 19 31 1 20 25 1 20 36 1 21 36 1 22 28 1 22 34 1 23 29 1 23 35 1 26 33 2 27 32 1 30 36 1 31 35 2 32 34 2 33 35 1', '36 40 C 15.46 -9.83 O 20.20 -6.12 O 14.29 -16.21 O 11.90 -14.83 O 20.20 -8.90 C 21.23 -12.08 C 20.10 -12.77 C 21.23 -10.79 C 13.34 -10.15 C 12.22 -8.20 C 17.80 -6.24 C 12.22 -10.79 C 11.08 -8.83 C 16.72 -6.89 C 18.97 -10.79 C 15.46 -14.12 C 14.29 -12.08 C 14.46 -8.20 C 15.59 -8.83 C 17.80 -12.77 O 16.62 -10.67 O 9.91 -10.80 O 18.51 -9.84 C 13.34 -8.83 C 18.97 -12.08 C 18.97 -6.89 C 14.29 -14.79 C 11.08 -10.15 C 20.10 -10.15 C 15.46 -12.77 C 16.72 -8.20 C 13.12 -14.12 C 18.97 -8.20 C 13.12 -12.77 C 17.80 -8.83 C 16.62 -12.08 1 21 1 2 26 1 3 27 1 4 32 1 5 33 1 6 7 2 6 8 1 7 25 1 8 29 2 9 12 2 9 24 1 10 13 1 10 24 2 11 14 2 11 26 1 12 28 1 13 28 2 14 31 1 15 25 2 15 29 1 16 27 2 16 30 1 17 30 2 17 34 1 18 19 1 18 24 1 19 31 1 20 25 1 20 36 1 21 36 1 22 28 1 22 34 1 23 29 1 23 35 1 26 33 2 27 32 1 30 36 1 31 35 2 32 34 2 33 35 1', '36 40 C 15.46 -9.83 O 20.20 -6.12 O 14.29 -16.21 O 11.90 -14.83 O 20.20 -8.90 C:129 21.23 -12.08 C:125 20.10 -12.77 C:114 21.23 -10.79 C:131 13.34 -10.15 C:131 12.22 -8.20 C:114 17.80 -6.24 C:123 12.22 -10.79 C:123 11.08 -8.83 C:121 16.72 -6.89 C:118 18.97 -10.79 C:107 15.46 -14.12 C:109 14.29 -12.08 C:37 14.46 -8.20 C:31 15.59 -8.83 C:45 17.80 -12.77 O 16.62 -10.67 O 9.91 -10.80 O 18.51 -9.84 C:141 13.34 -8.83 C:140 18.97 -12.08 C:146 18.97 -6.89 C:148 14.29 -14.79 C:155 11.08 -10.15 C:159 20.10 -10.15 C:132 15.46 -12.77 C:128 16.72 -8.20 C:135 13.12 -14.12 C:139 18.97 -8.20 C:149 13.12 -12.77 C:142 17.80 -8.83 C:86 16.62 -12.08 1 21 1 2 26 1 3 27 1 4 32 1 5 33 1 6 7 2 6 8 1 7 25 1 8 29 2 9 12 2 9 24 1 10 13 1 10 24 2 11 14 2 11 26 1 12 28 1 13 28 2 14 31 1 15 25 2 15 29 1 16 27 2 16 30 1 17 30 2 17 34 1 18 19 1 18 24 1 19 31 1 20 25 1 20 36 1 21 36 1 22 28 1 22 34 1 23 29 1 23 35 1 26 33 2 27 32 1 30 36 1 31 35 2 32 34 2 33 35 1', 'C29H26O7', 486.306, 'C', 'ph52_1323_12', 171, '', '', '1', 1, NULL, NULL),
(7814, '', '', 'Aromatics', 'Stilbenes', '', 'O[c:204]1[cH:205][cH:206][c:201]5[cH:202][c:203]1O[c:4]2[cH:5][cH:6][c:1]([cH:2][cH:3]2)[CH2:91][CH2:92][c:101]3[cH:106][cH:105][c:104]([c:103](O)[cH:102]3)[c:302]4[c:303](O)[cH:304][cH:305][cH:306][c:301]4[CH2:192][CH2:191]5', 'Oc1ccc5cc1Oc2ccc(cc2)CCc3ccc(c(O)c3)c4c(O)cccc4CC5', 'O[c:144]1[cH:115][cH:122][c:134]5[cH:115][c:148]1O[c:153]2[cH:122][cH:130][c:137]([cH:131][cH:122]2)[CH2:35][CH2:36][c:143]3[cH:123][cH:131][c:117]([c:153](O)[cH:117]3)[c:120]4[c:154](O)[cH:113][cH:130][cH:143][c:122]4[CH2:37][CH2:38]5', '32 36 O 12.05 -15.97 O 19.88 -10.17 O 17.69 -6.37 C:305 20.96 -13.35 C:304 20.96 -12.13 C:6 12.36 -9.65 C:2 13.43 -11.52 C:206 15.45 -15.30 C:106 17.68 -10.24 C:306 19.88 -14.01 C:5 11.26 -10.24 C:3 12.36 -12.13 C:205 14.34 -15.93 C:105 18.80 -9.65 C:102 16.64 -8.40 C:202 14.34 -13.35 C:91 14.50 -9.65 C:92 15.57 -10.24 C:191 16.55 -13.35 C:192 17.68 -14.01 O 10.16 -12.14 C:1 13.43 -10.24 C:101 16.64 -9.65 C:201 15.45 -14.01 C:4 11.26 -11.52 C:204 13.22 -15.30 C:303 19.88 -11.52 C:103 17.68 -7.77 C:301 18.80 -13.35 C:203 13.22 -14.01 C:104 18.80 -8.40 C:302 18.80 -12.13 1 26 1 2 27 1 3 28 1 4 5 1 4 10 2 5 27 2 6 11 1 6 22 2 7 12 2 7 22 1 8 13 2 8 24 1 9 14 1 9 23 2 10 29 1 11 25 2 12 25 1 13 26 1 14 31 2 15 23 1 15 28 2 16 24 2 16 30 1 17 18 1 17 22 1 18 23 1 19 20 1 19 24 1 20 29 1 21 25 1 21 30 1 26 30 2 27 32 1 28 31 1 29 32 2 31 32 1', '32 36 O 12.05 -15.97 O 19.88 -10.17 O 17.69 -6.37 C 20.96 -13.35 C 20.96 -12.13 C 12.36 -9.65 C 13.43 -11.52 C 15.45 -15.30 C 17.68 -10.24 C 19.88 -14.01 C 11.26 -10.24 C 12.36 -12.13 C 14.34 -15.93 C 18.80 -9.65 C 16.64 -8.40 C 14.34 -13.35 C 14.50 -9.65 C 15.57 -10.24 C 16.55 -13.35 C 17.68 -14.01 O 10.16 -12.14 C 13.43 -10.24 C 16.64 -9.65 C 15.45 -14.01 C 11.26 -11.52 C 13.22 -15.30 C 19.88 -11.52 C 17.68 -7.77 C 18.80 -13.35 C 13.22 -14.01 C 18.80 -8.40 C 18.80 -12.13 1 26 1 2 27 1 3 28 1 4 5 1 4 10 2 5 27 2 6 11 1 6 22 2 7 12 2 7 22 1 8 13 2 8 24 1 9 14 1 9 23 2 10 29 1 11 25 2 12 25 1 13 26 1 14 31 2 15 23 1 15 28 2 16 24 2 16 30 1 17 18 1 17 22 1 18 23 1 19 20 1 19 24 1 20 29 1 21 25 1 21 30 1 26 30 2 27 32 1 28 31 1 29 32 2 31 32 1', '32 36 O 12.05 -15.97 O 19.88 -10.17 O 17.69 -6.37 C:130 20.96 -13.35 C:113 20.96 -12.13 C:130 12.36 -9.65 C:131 13.43 -11.52 C:122 15.45 -15.30 C:123 17.68 -10.24 C:143 19.88 -14.01 C:122 11.26 -10.24 C:122 12.36 -12.13 C:115 14.34 -15.93 C:131 18.80 -9.65 C:117 16.64 -8.40 C:115 14.34 -13.35 C:35 14.50 -9.65 C:36 15.57 -10.24 C:38 16.55 -13.35 C:37 17.68 -14.01 O 10.16 -12.14 C:137 13.43 -10.24 C:143 16.64 -9.65 C:134 15.45 -14.01 C:153 11.26 -11.52 C:144 13.22 -15.30 C:154 19.88 -11.52 C:153 17.68 -7.77 C:122 18.80 -13.35 C:148 13.22 -14.01 C:117 18.80 -8.40 C:120 18.80 -12.13 1 26 1 2 27 1 3 28 1 4 5 1 4 10 2 5 27 2 6 11 1 6 22 2 7 12 2 7 22 1 8 13 2 8 24 1 9 14 1 9 23 2 10 29 1 11 25 2 12 25 1 13 26 1 14 31 2 15 23 1 15 28 2 16 24 2 16 30 1 17 18 1 17 22 1 18 23 1 19 20 1 19 24 1 20 29 1 21 25 1 21 30 1 26 30 2 27 32 1 28 31 1 29 32 2 31 32 1', 'C28H24O4', 424.297, 'C', 'ph52_1323_16', 171, '', '', '1', 1, NULL, NULL),
(7815, '', '', 'Aromatics', 'Benzenes', '', 'O=[C:7](O)[c:1]1[cH:6][cH:5][c:4](O)[c:3](O)[cH:2]1', 'O=C(O)c1ccc(O)c(O)c1', 'O=[C:167](O)[c:122]1[cH:122][cH:115][c:150](O)[c:145](O)[cH:117]1', '11 11 O 17.41 -9.05 O 18.62 -11.15 O 12.55 -13.25 O 12.55 -10.45 C:5 14.99 -13.25 C:6 16.19 -12.55 C:2 14.99 -10.45 C:7 17.41 -10.45 C:4 13.77 -12.55 C:3 13.77 -11.15 C:1 16.19 -11.15 1 8 2 2 8 1 3 9 1 4 10 1 5 6 2 5 9 1 6 11 1 7 10 1 7 11 2 8 11 1 9 10 2', '11 11 O 17.41 -9.05 O 18.62 -11.15 O 12.55 -13.25 O 12.55 -10.45 C 14.99 -13.25 C 16.19 -12.55 C 14.99 -10.45 C 17.41 -10.45 C 13.77 -12.55 C 13.77 -11.15 C 16.19 -11.15 1 8 2 2 8 1 3 9 1 4 10 1 5 6 2 5 9 1 6 11 1 7 10 1 7 11 2 8 11 1 9 10 2', '11 11 O 17.41 -9.05 O 18.62 -11.15 O 12.55 -13.25 O 12.55 -10.45 C:115 14.99 -13.25 C:122 16.19 -12.55 C:117 14.99 -10.45 C:167 17.41 -10.45 C:150 13.77 -12.55 C:145 13.77 -11.15 C:122 16.19 -11.15 1 8 2 2 8 1 3 9 1 4 10 1 5 6 2 5 9 1 6 11 1 7 10 1 7 11 2 8 11 1 9 10 2', 'C7H6O4', 154.072, 'D', 'ph48_665_5', 2561, '', '', '1', 1, NULL, NULL),
(7816, '', '11,12-Methylenedioxydrimane', 'Terpenoids', 'Sesquiterpenoids', 'Drimanes', '[H][C@:8]23[CH2:7][CH2:6][C@@:5]1([H])[C@@:4]([CH3:13])([CH3:14])[CH2:3][CH2:2][CH2:1][C@:10]1([CH3:15])[C@@:9]2([H])[CH2:11]O[CH2:11001]O[CH2:12]3', '[H][C@]23CC[C@@]1([H])[C@@](C)(C)CCC[C@]1(C)[C@@]2([H])COCOC3', '[H][C@:38]23[CH2:28][CH2:9999][C@@:53]1([H])[C@@:33]([CH3:22])([CH3:16])[CH2:42][CH2:18][CH2:40][C@:38]1([CH3:34])[C@@:54]2([H])[CH2:73]O[CH2:96]O[CH2:68]3', '21 23 H 17.23 -10.04 H 14.69 -13.57 H 15.97 -11.33 C:13 14.17 -14.46 C:14 12.49 -14.32 C:15 14.69 -9.58 C:2 12.14 -11.06 C:11001 18.21 -7.97 C:3 12.14 -12.51 C:1 13.42 -10.31 C:7 17.23 -12.51 C:6 15.97 -13.24 C:12 18.55 -10.56 C:11 15.79 -8.87 O 19.01 -9.19 O 16.79 -7.83 C:4 13.42 -13.24 C:8 17.23 -11.06 C:5 14.69 -12.51 C:9 15.97 -10.31 C:10 14.69 -11.06 18 1 -2 19 2 -2 20 3 -2 17 4 -2 17 5 -1 21 6 -1 7 9 1 7 10 1 8 15 1 8 16 1 9 17 1 10 21 1 11 12 1 11 18 1 12 19 1 13 15 1 13 18 1 14 16 1 14 20 1 17 19 1 18 20 1 19 21 1 20 21 1', '21 23 H 17.23 -10.04 H 14.69 -13.57 H 15.97 -11.33 C 14.17 -14.46 C 12.49 -14.32 C 14.69 -9.58 C 12.14 -11.06 C 18.21 -7.97 C 12.14 -12.51 C 13.42 -10.31 C 17.23 -12.51 C 15.97 -13.24 C 18.55 -10.56 C 15.79 -8.87 O 19.01 -9.19 O 16.79 -7.83 C 13.42 -13.24 C 17.23 -11.06 C 14.69 -12.51 C 15.97 -10.31 C 14.69 -11.06 18 1 -2 19 2 -2 20 3 -2 17 4 -2 17 5 -1 21 6 -1 7 9 1 7 10 1 8 15 1 8 16 1 9 17 1 10 21 1 11 12 1 11 18 1 12 19 1 13 15 1 13 18 1 14 16 1 14 20 1 17 19 1 18 20 1 19 21 1 20 21 1', '21 23 H 17.23 -10.04 H 14.69 -13.57 H 15.97 -11.33 C:22 14.17 -14.46 C:16 12.49 -14.32 C:34 14.69 -9.58 C:18 12.14 -11.06 C:96 18.21 -7.97 C:42 12.14 -12.51 C:40 13.42 -10.31 C:28 17.23 -12.51 C 15.97 -13.24 C:68 18.55 -10.56 C:73 15.79 -8.87 O 19.01 -9.19 O 16.79 -7.83 C:33 13.42 -13.24 C:38 17.23 -11.06 C:53 14.69 -12.51 C:54 15.97 -10.31 C:38 14.69 -11.06 18 1 -2 19 2 -2 20 3 -2 17 4 -2 17 5 -1 21 6 -1 7 9 1 7 10 1 8 15 1 8 16 1 9 17 1 10 21 1 11 12 1 11 18 1 12 19 1 13 15 1 13 18 1 14 16 1 14 20 1 17 19 1 18 20 1 19 21 1 20 21 1', 'C16H28O2', 252.194, 'C', 'np99_1488_9', 179, '', '', '1', 1, NULL, NULL),
(7817, 'Insulicolide A', '', 'Terpenoids', 'Sesquiterpenoids', 'Drimanes', '[H][C@@:5]34[C@H:6](O[C:6001](=O)[c:6002]1[cH:6003][cH:6004][c:6005](N(=O)=O)[cH:6006][cH:6007]1)[CH:7]=[C:8]2[C:12](=O)O[CH2:11][C@:9]2(O)[C@@:10]3([CH3:15])[CH2:1][CH2:2][CH2:3][C@:4]4([CH3:13])[CH2:14]O', '[H][C@@]34[C@H](OC(=O)c1ccc(N(=O)=O)cc1)C=C2C(=O)OC[C@]2(O)[C@@]3(C)CCC[C@]4(C)CO', '[H][C@@:46]34[C@H:68](O[C:163](=O)[c:135]1[cH:131][cH:124][c:150](N(=O)=O)[cH:124][cH:131]1)[CH:132]=[C:133]2[C:169](=O)O[CH2:75][C@:76]2(O)[C@@:39]3([CH3:21])[CH2:32][CH2:17][CH2:35][C@:39]4([CH3:26])[CH2:64]O', '32 35 H 14.86 -9.46 C:13 14.36 -10.32 C:15 14.86 -5.56 O 19.74 -6.35 O 18.56 -10.50 O 18.55 -17.51 O 16.13 -17.49 O 11.38 -9.94 O 16.14 -7.66 C:7 17.36 -8.44 C:6003 18.58 -13.31 C:6007 16.15 -13.31 C:6004 18.58 -14.70 C:6006 16.15 -14.70 C:14 12.73 -10.19 C:2 12.38 -7.03 C:3 12.38 -8.44 C:1 13.62 -6.28 C:11 16.41 -4.88 O 17.83 -4.75 O 16.14 -10.53 C:12 18.40 -6.08 C:6001 17.36 -11.21 C:8 17.36 -7.03 C:6002 17.36 -12.61 C:6005 17.36 -15.40 C:6 16.14 -9.16 N 17.35 -16.80 C:4 13.62 -9.16 C:10 14.86 -7.03 C:5 14.86 -8.44 C:9 16.14 -6.28 31 1 -2 29 2 -2 30 3 -1 4 22 2 5 23 2 6 28 2 7 28 2 8 15 1 32 9 -2 10 24 2 10 27 1 11 13 1 11 25 2 12 14 2 12 25 1 13 26 2 14 26 1 29 15 -1 16 17 1 16 18 1 17 29 1 18 30 1 19 20 1 19 32 1 20 22 1 21 23 1 27 21 -1 22 24 1 23 25 1 24 32 1 26 28 1 27 31 1 29 31 1 30 31 1 30 32 1', '32 35 H 14.86 -9.46 C 14.36 -10.32 C 14.86 -5.56 O 19.74 -6.35 O 18.56 -10.50 O 18.55 -17.51 O 16.13 -17.49 O 11.38 -9.94 O 16.14 -7.66 C 17.36 -8.44 C 18.58 -13.31 C 16.15 -13.31 C 18.58 -14.70 C 16.15 -14.70 C 12.73 -10.19 C 12.38 -7.03 C 12.38 -8.44 C 13.62 -6.28 C 16.41 -4.88 O 17.83 -4.75 O 16.14 -10.53 C 18.40 -6.08 C 17.36 -11.21 C 17.36 -7.03 C 17.36 -12.61 C 17.36 -15.40 C 16.14 -9.16 N 17.35 -16.80 C 13.62 -9.16 C 14.86 -7.03 C 14.86 -8.44 C 16.14 -6.28 31 1 -2 29 2 -2 30 3 -1 4 22 2 5 23 2 6 28 2 7 28 2 8 15 1 32 9 -2 10 24 2 10 27 1 11 13 1 11 25 2 12 14 2 12 25 1 13 26 2 14 26 1 29 15 -1 16 17 1 16 18 1 17 29 1 18 30 1 19 20 1 19 32 1 20 22 1 21 23 1 27 21 -1 22 24 1 23 25 1 24 32 1 26 28 1 27 31 1 29 31 1 30 31 1 30 32 1', '32 35 H 14.86 -9.46 C:26 14.36 -10.32 C:21 14.86 -5.56 O 19.74 -6.35 O 18.56 -10.50 O 18.55 -17.51 O 16.13 -17.49 O 11.38 -9.94 O 16.14 -7.66 C:132 17.36 -8.44 C:131 18.58 -13.31 C:131 16.15 -13.31 C:124 18.58 -14.70 C:124 16.15 -14.70 C:64 12.73 -10.19 C:17 12.38 -7.03 C:35 12.38 -8.44 C:32 13.62 -6.28 C:75 16.41 -4.88 O 17.83 -4.75 O 16.14 -10.53 C:169 18.40 -6.08 C:163 17.36 -11.21 C:133 17.36 -7.03 C:135 17.36 -12.61 C:150 17.36 -15.40 C:68 16.14 -9.16 N 17.35 -16.80 C:39 13.62 -9.16 C:39 14.86 -7.03 C:46 14.86 -8.44 C:76 16.14 -6.28 31 1 -2 29 2 -2 30 3 -1 4 22 2 5 23 2 6 28 2 7 28 2 8 15 1 32 9 -2 10 24 2 10 27 1 11 13 1 11 25 2 12 14 2 12 25 1 13 26 2 14 26 1 29 15 -1 16 17 1 16 18 1 17 29 1 18 30 1 19 20 1 19 32 1 20 22 1 21 23 1 27 21 -1 22 24 1 23 25 1 24 32 1 26 28 1 27 31 1 29 31 1 30 31 1 30 32 1', 'C22H25NO8', 431.245, 'D', 'np97_811_1', 1844, '', '', '1', 1, NULL, NULL),
(7818, 'Litseachromolaevane A', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:14][C:9](=O)[CH2:8][CH2:7][C@H:6]([c:5]1[cH:4][c:3]([CH3:15])[cH:2][cH:1][c:10]1O)[CH:11]([CH3:13])[CH3:12]', 'CC(=O)CC[C@H](c1cc(C)ccc1O)C(C)C', '[CH3:30][C:211](=O)[CH2:42][CH2:27][C@H:44]([c:130]1[cH:129][c:130]([CH3:21])[cH:127][cH:116][c:152]1O)[CH:33]([CH3:21])[CH3:21]', '17 17 C:14 20.44 -10.81 C:15 10.74 -10.81 C:13 16.80 -8.71 C:12 14.38 -8.71 O 19.23 -12.91 O 15.59 -13.61 C:2 11.95 -12.91 C:1 13.16 -13.61 C:4 13.16 -10.81 C:8 18.01 -10.81 C:7 16.80 -11.51 C:9 19.23 -11.51 C:3 11.95 -11.51 C:10 14.38 -12.91 C:5 14.38 -11.51 C:11 15.59 -9.41 C:6 15.59 -10.81 1 12 1 2 13 1 3 16 1 4 16 1 5 12 2 6 14 1 7 8 1 7 13 2 8 14 2 9 13 1 9 15 2 10 11 1 10 12 1 11 17 1 14 15 1 15 17 1 17 16 -2', '17 17 C 20.44 -10.81 C 10.74 -10.81 C 16.80 -8.71 C 14.38 -8.71 O 19.23 -12.91 O 15.59 -13.61 C 11.95 -12.91 C 13.16 -13.61 C 13.16 -10.81 C 18.01 -10.81 C 16.80 -11.51 C 19.23 -11.51 C 11.95 -11.51 C 14.38 -12.91 C 14.38 -11.51 C 15.59 -9.41 C 15.59 -10.81 1 12 1 2 13 1 3 16 1 4 16 1 5 12 2 6 14 1 7 8 1 7 13 2 8 14 2 9 13 1 9 15 2 10 11 1 10 12 1 11 17 1 14 15 1 15 17 1 17 16 -2', '17 17 C:30 20.44 -10.81 C:21 10.74 -10.81 C:21 16.80 -8.71 C:21 14.38 -8.71 O 19.23 -12.91 O 15.59 -13.61 C:127 11.95 -12.91 C:116 13.16 -13.61 C:129 13.16 -10.81 C:42 18.01 -10.81 C:27 16.80 -11.51 C:211 19.23 -11.51 C:130 11.95 -11.51 C:152 14.38 -12.91 C:130 14.38 -11.51 C:33 15.59 -9.41 C:44 15.59 -10.81 1 12 1 2 13 1 3 16 1 4 16 1 5 12 2 6 14 1 7 8 1 7 13 2 8 14 2 9 13 1 9 15 2 10 11 1 10 12 1 11 17 1 14 15 1 15 17 1 17 16 -2', 'C15H22O2', 234.159, 'C', 'np03_609_11', 2560, '', '', '1', 1, NULL, NULL),
(7819, 'Litseachromolaevane B', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:14][C:9](=O)[CH2:8][CH2:7][C:6](=[CH:5][C:4]1=[C:3]([CH3:15])[CH2:2][CH2:1][C:10]1=O)[CH:11]([CH3:12])[CH3:13]', 'CC(=O)CCC(=CC1=C(C)CCC1=O)C(C)C', '[CH3:25][C:209](=O)[CH2:43][CH2:25][C:152](=[CH:113][C:139]1=[C:172]([CH3:18])[CH2:32][CH2:35][C:209]1=O)[CH:33]([CH3:22])[CH3:22]', '17 17 C:14 20.42 -11.36 C:15 11.88 -8.81 C:12 14.36 -13.45 C:13 16.78 -13.45 O 19.21 -9.26 O 13.38 -13.45 C:5 14.31 -10.58 C:8 18.00 -11.36 C:2 10.74 -11.01 C:1 11.17 -12.34 C:7 16.78 -10.65 C:9 19.21 -10.65 C:3 11.88 -10.21 C:10 12.57 -12.34 C:6 15.58 -11.36 C:4 13.00 -11.01 C:11 15.58 -12.75 1 12 1 2 13 1 3 17 1 4 17 1 5 12 2 6 14 2 7 15 2 7 16 1 8 11 1 8 12 1 9 10 1 9 13 1 10 14 1 11 15 1 13 16 2 14 16 1 15 17 1', '17 17 C 20.42 -11.36 C 11.88 -8.81 C 14.36 -13.45 C 16.78 -13.45 O 19.21 -9.26 O 13.38 -13.45 C 14.31 -10.58 C 18.00 -11.36 C 10.74 -11.01 C 11.17 -12.34 C 16.78 -10.65 C 19.21 -10.65 C 11.88 -10.21 C 12.57 -12.34 C 15.58 -11.36 C 13.00 -11.01 C 15.58 -12.75 1 12 1 2 13 1 3 17 1 4 17 1 5 12 2 6 14 2 7 15 2 7 16 1 8 11 1 8 12 1 9 10 1 9 13 1 10 14 1 11 15 1 13 16 2 14 16 1 15 17 1', '17 17 C:25 20.42 -11.36 C:18 11.88 -8.81 C:22 14.36 -13.45 C:22 16.78 -13.45 O 19.21 -9.26 O 13.38 -13.45 C:113 14.31 -10.58 C:43 18.00 -11.36 C:32 10.74 -11.01 C:35 11.17 -12.34 C:25 16.78 -10.65 C:209 19.21 -10.65 C:172 11.88 -10.21 C:209 12.57 -12.34 C:152 15.58 -11.36 C:139 13.00 -11.01 C:33 15.58 -12.75 1 12 1 2 13 1 3 17 1 4 17 1 5 12 2 6 14 2 7 15 2 7 16 1 8 11 1 8 12 1 9 10 1 9 13 1 10 14 1 11 15 1 13 16 2 14 16 1 15 17 1', 'C15H22O2', 234.159, 'C', 'np03_609_12', 2560, '', '', '1', 1, NULL, NULL),
(7820, '', '(2R,3R,4R)-5-Chrysanthemen-1,4-diol', 'Terpenoids', 'Monoterpenoids', 'Chrysanthemanes', '[CH2:6]=[C:5]([CH3:7])[C@H:4](O)[CH:3]1[CH:2]([CH2:1]O)[C:8]1([CH3:9])[CH3:10]', 'C=C(C)[C@H](O)C1C(CO)C1(C)C', '[CH2:111]=[C:148]([CH3:18])[C@H:77](O)[CH:35]1[CH:32]([CH2:63]O)[C:21]1([CH3:22])[CH3:22]', '12 12 C:6 13.07 -9.89 C:7 11.86 -11.99 C:9 15.48 -8.87 C:10 16.89 -8.87 O 19.31 -11.29 O 14.27 -13.40 C:1 18.10 -11.99 C:5 13.07 -11.29 C:4 14.27 -11.99 C:2 16.89 -11.29 C:3 15.48 -11.29 C:8 16.19 -10.08 1 8 2 2 8 1 3 12 1 4 12 1 5 7 1 9 6 -1 7 10 1 8 9 1 9 11 1 10 11 1 10 12 1 11 12 1', '12 12 C 13.07 -9.89 C 11.86 -11.99 C 15.48 -8.87 C 16.89 -8.87 O 19.31 -11.29 O 14.27 -13.40 C 18.10 -11.99 C 13.07 -11.29 C 14.27 -11.99 C 16.89 -11.29 C 15.48 -11.29 C 16.19 -10.08 1 8 2 2 8 1 3 12 1 4 12 1 5 7 1 9 6 -1 7 10 1 8 9 1 9 11 1 10 11 1 10 12 1 11 12 1', '12 12 C:111 13.07 -9.89 C:18 11.86 -11.99 C:22 15.48 -8.87 C:22 16.89 -8.87 O 19.31 -11.29 O 14.27 -13.40 C:63 18.10 -11.99 C:148 13.07 -11.29 C:77 14.27 -11.99 C:32 16.89 -11.29 C:35 15.48 -11.29 C:21 16.19 -10.08 1 8 2 2 8 1 3 12 1 4 12 1 5 7 1 9 6 -1 7 10 1 8 9 1 9 11 1 10 11 1 10 12 1 11 12 1', 'C10H18O2', 170.106, 'C', 'np04_37_4', 617, '', '', '1', 1, NULL, NULL),
(7821, '', '(2R,3R)-1-Hydroxy-5-chrysanthemen-4-one', 'Terpenoids', 'Monoterpenoids', 'Chrysanthemanes', '[CH2:6]=[C:5]([CH3:7])[C:4](=O)[CH:3]1[CH:2]([CH2:1]O)[C:8]1([CH3:9])[CH3:10]', 'C=C(C)C(=O)C1C(CO)C1(C)C', '[CH2:123]=[C:147]([CH3:18])[C:198](=O)[CH:34]1[CH:35]([CH2:62]O)[C:26]1([CH3:20])[CH3:21]', '12 12 C:6 13.07 -9.89 C:7 11.86 -11.99 C:9 15.48 -8.87 C:10 16.89 -8.87 O 14.27 -13.40 O 19.31 -11.29 C:1 18.10 -11.99 C:5 13.07 -11.29 C:4 14.27 -11.99 C:2 16.89 -11.29 C:3 15.48 -11.29 C:8 16.19 -10.08 1 8 2 2 8 1 3 12 1 4 12 1 5 9 2 6 7 1 7 10 1 8 9 1 9 11 1 10 11 1 10 12 1 11 12 1', '12 12 C 13.07 -9.89 C 11.86 -11.99 C 15.48 -8.87 C 16.89 -8.87 O 14.27 -13.40 O 19.31 -11.29 C 18.10 -11.99 C 13.07 -11.29 C 14.27 -11.99 C 16.89 -11.29 C 15.48 -11.29 C 16.19 -10.08 1 8 2 2 8 1 3 12 1 4 12 1 5 9 2 6 7 1 7 10 1 8 9 1 9 11 1 10 11 1 10 12 1 11 12 1', '12 12 C:123 13.07 -9.89 C:18 11.86 -11.99 C:20 15.48 -8.87 C:21 16.89 -8.87 O 14.27 -13.40 O 19.31 -11.29 C:62 18.10 -11.99 C:147 13.07 -11.29 C:198 14.27 -11.99 C:35 16.89 -11.29 C:34 15.48 -11.29 C:26 16.19 -10.08 1 8 2 2 8 1 3 12 1 4 12 1 5 9 2 6 7 1 7 10 1 8 9 1 9 11 1 10 11 1 10 12 1 11 12 1', 'C10H16O2', 168.106, 'C', 'np04_37_6', 617, '', '', '1', 1, NULL, NULL),
(7822, 'Officinosides A', '', 'Terpenoids', 'Miscellanea', 'Megastigmanes', '[H][C@@:8]3([C@@H:9]([CH3:10])O)[CH:7]=[C:6]2[C@@:1]([CH3:11])([CH3:12])[CH2:2][C@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:4][C@@:5]2([CH3:13])O3', '[H][C@@]3([C@@H](C)O)C=C2[C@@](C)(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@@]2(C)O3', '[H][C@@:88]3([C@@H:71]([CH3:20])O)[CH:119]=[C:155]2[C@@:34]([CH3:31])([CH3:29])[CH2:46][C@H:74](O[C@@H:103]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]1O)[CH2:44][C@@:87]2([CH3:29])O3', '28 30 H 20.36 -10.60 C:10 22.03 -12.72 C:11 15.82 -8.85 C:12 17.24 -8.85 C:13 17.75 -13.61 O 10.40 -7.95 O 22.03 -10.29 O 9.16 -12.91 O 9.16 -10.08 O 11.63 -14.33 C:7 19.08 -10.34 C:106 11.63 -8.66 C:2 15.31 -10.79 C:4 16.53 -12.91 O 14.09 -12.91 O 12.85 -10.79 O 19.08 -12.63 C:6 17.75 -10.79 C:9 21.32 -11.49 C:3 15.31 -12.20 C:103 10.40 -12.20 C:104 10.40 -10.79 C:102 11.63 -12.91 C:105 11.63 -10.07 C:101 12.85 -12.20 C:1 16.53 -10.07 C:8 19.91 -11.49 C:5 17.75 -12.20 27 1 -2 2 19 1 26 3 -1 26 4 -2 28 5 -1 6 12 1 19 7 -2 21 8 -1 22 9 -2 23 10 -2 11 18 2 11 27 1 24 12 -1 13 20 1 13 26 1 14 20 1 14 28 1 20 15 -1 25 15 -1 16 24 1 16 25 1 17 27 1 17 28 1 18 26 1 18 28 1 19 27 1 21 22 1 21 23 1 22 24 1 23 25 1', '28 30 H 20.36 -10.60 C 22.03 -12.72 C 15.82 -8.85 C 17.24 -8.85 C 17.75 -13.61 O 10.40 -7.95 O 22.03 -10.29 O 9.16 -12.91 O 9.16 -10.08 O 11.63 -14.33 C 19.08 -10.34 C 11.63 -8.66 C 15.31 -10.79 C 16.53 -12.91 O 14.09 -12.91 O 12.85 -10.79 O 19.08 -12.63 C 17.75 -10.79 C 21.32 -11.49 C 15.31 -12.20 C 10.40 -12.20 C 10.40 -10.79 C 11.63 -12.91 C 11.63 -10.07 C 12.85 -12.20 C 16.53 -10.07 C 19.91 -11.49 C 17.75 -12.20 27 1 -2 2 19 1 26 3 -1 26 4 -2 28 5 -1 6 12 1 19 7 -2 21 8 -1 22 9 -2 23 10 -2 11 18 2 11 27 1 24 12 -1 13 20 1 13 26 1 14 20 1 14 28 1 20 15 -1 25 15 -1 16 24 1 16 25 1 17 27 1 17 28 1 18 26 1 18 28 1 19 27 1 21 22 1 21 23 1 22 24 1 23 25 1', '28 30 H 20.36 -10.60 C:20 22.03 -12.72 C:31 15.82 -8.85 C:29 17.24 -8.85 C:29 17.75 -13.61 O 10.40 -7.95 O 22.03 -10.29 O 9.16 -12.91 O 9.16 -10.08 O 11.63 -14.33 C:119 19.08 -10.34 C:63 11.63 -8.66 C:46 15.31 -10.79 C:44 16.53 -12.91 O 14.09 -12.91 O 12.85 -10.79 O 19.08 -12.63 C:155 17.75 -10.79 C:71 21.32 -11.49 C:74 15.31 -12.20 C:79 10.40 -12.20 C:72 10.40 -10.79 C:75 11.63 -12.91 C:78 11.63 -10.07 C:103 12.85 -12.20 C:34 16.53 -10.07 C:88 19.91 -11.49 C:87 17.75 -12.20 27 1 -2 2 19 1 26 3 -1 26 4 -2 28 5 -1 6 12 1 19 7 -2 21 8 -1 22 9 -2 23 10 -2 11 18 2 11 27 1 24 12 -1 13 20 1 13 26 1 14 20 1 14 28 1 20 15 -1 25 15 -1 16 24 1 16 25 1 17 27 1 17 28 1 18 26 1 18 28 1 19 27 1 21 22 1 21 23 1 22 24 1 23 25 1', 'C19H32O8', 388.206, 'P', 'cpb01_974_1', 1471, '', '', '1', 1, NULL, NULL),
(7823, 'Biatractylolide', 'bis-[8-Eudesma-4(15),7(11)-dien-12,8a-olide]', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]56[CH2:6][C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@@:8]1([C@@:108]34[CH2:109][C@:110]2([CH3:114])[CH2:101][CH2:102][CH2:103][C:104](=[CH2:115])[C@@:105]2([H])[CH2:106][C:107]3=[C:111]([CH3:113])[C:112](=O)O4)[CH2:9][C@@:10]5([CH3:14])[CH2:1][CH2:2][CH2:3][C:4]6=[CH2:15]', '[H][C@@]56CC1=C(C)C(=O)O[C@@]1([C@@]34C[C@]2(C)CCCC(=C)[C@@]2([H])CC3=C(C)C(=O)O4)C[C@@]5(C)CCCC6=C', '[H][C@@:53]56[CH2:28][C:165]1=[C:125]([CH3:9])[C:172](=O)O[C@@:90]1([C@@:90]34[CH2:50][C@:37]2([CH3:17])[CH2:42][CH2:22][CH2:36][C:148](=[CH2:108])[C@@:53]2([H])[CH2:28][C:165]3=[C:125]([CH3:9])[C:172](=O)O4)[CH2:50][C@@:37]5([CH3:17])[CH2:42][CH2:22][CH2:36][C:148]6=[CH2:108]', '36 41 H 13.12 -15.13 H 17.95 -7.24 C:15 11.95 -16.20 C:115 19.16 -6.14 C:13 17.20 -15.83 C:113 13.76 -6.49 C:14 13.12 -11.42 C:114 17.95 -11.03 O 18.91 -13.49 O 11.95 -8.93 C:2 10.79 -12.80 C:102 20.35 -9.64 C:3 10.79 -14.18 C:103 20.35 -8.24 C:1 11.95 -12.12 C:101 19.16 -10.33 C:6 14.33 -14.84 C:106 16.74 -7.53 C:9 14.33 -12.12 C:109 16.74 -10.33 O 16.79 -12.41 O 14.19 -10.07 C:4 11.95 -14.84 C:104 19.16 -7.53 C:11 16.79 -14.56 C:111 14.19 -7.81 C:12 17.58 -13.49 C:112 13.37 -8.93 C:7 15.53 -14.18 C:107 15.53 -8.24 C:5 13.12 -14.18 C:105 17.95 -8.24 C:10 13.12 -12.80 C:110 17.95 -9.64 C:8 15.53 -12.80 C:108 15.53 -9.64 31 1 -2 32 2 -1 3 23 2 4 24 2 5 25 1 6 26 1 33 7 -1 34 8 -2 9 27 2 10 28 2 11 13 1 11 15 1 12 14 1 12 16 1 13 23 1 14 24 1 15 33 1 16 34 1 17 29 1 17 31 1 18 30 1 18 32 1 19 33 1 19 35 1 20 34 1 20 36 1 21 27 1 35 21 -2 22 28 1 36 22 -1 23 31 1 24 32 1 25 27 1 25 29 2 26 28 1 26 30 2 29 35 1 30 36 1 31 33 1 32 34 1 35 36 1', '36 41 H 13.12 -15.13 H 17.95 -7.24 C 11.95 -16.20 C 19.16 -6.14 C 17.20 -15.83 C 13.76 -6.49 C 13.12 -11.42 C 17.95 -11.03 O 18.91 -13.49 O 11.95 -8.93 C 10.79 -12.80 C 20.35 -9.64 C 10.79 -14.18 C 20.35 -8.24 C 11.95 -12.12 C 19.16 -10.33 C 14.33 -14.84 C 16.74 -7.53 C 14.33 -12.12 C 16.74 -10.33 O 16.79 -12.41 O 14.19 -10.07 C 11.95 -14.84 C 19.16 -7.53 C 16.79 -14.56 C 14.19 -7.81 C 17.58 -13.49 C 13.37 -8.93 C 15.53 -14.18 C 15.53 -8.24 C 13.12 -14.18 C 17.95 -8.24 C 13.12 -12.80 C 17.95 -9.64 C 15.53 -12.80 C 15.53 -9.64 31 1 -2 32 2 -1 3 23 2 4 24 2 5 25 1 6 26 1 33 7 -1 34 8 -2 9 27 2 10 28 2 11 13 1 11 15 1 12 14 1 12 16 1 13 23 1 14 24 1 15 33 1 16 34 1 17 29 1 17 31 1 18 30 1 18 32 1 19 33 1 19 35 1 20 34 1 20 36 1 21 27 1 35 21 -2 22 28 1 36 22 -1 23 31 1 24 32 1 25 27 1 25 29 2 26 28 1 26 30 2 29 35 1 30 36 1 31 33 1 32 34 1 35 36 1', '36 41 H 13.12 -15.13 H 17.95 -7.24 C:108 11.95 -16.20 C:108 19.16 -6.14 C:9 17.20 -15.83 C:9 13.76 -6.49 C:17 13.12 -11.42 C:17 17.95 -11.03 O 18.91 -13.49 O 11.95 -8.93 C:22 10.79 -12.80 C:22 20.35 -9.64 C:36 10.79 -14.18 C:36 20.35 -8.24 C:42 11.95 -12.12 C:42 19.16 -10.33 C:28 14.33 -14.84 C:28 16.74 -7.53 C:50 14.33 -12.12 C:50 16.74 -10.33 O 16.79 -12.41 O 14.19 -10.07 C:148 11.95 -14.84 C:148 19.16 -7.53 C:125 16.79 -14.56 C:125 14.19 -7.81 C:172 17.58 -13.49 C:172 13.37 -8.93 C:165 15.53 -14.18 C:165 15.53 -8.24 C:53 13.12 -14.18 C:53 17.95 -8.24 C:37 13.12 -12.80 C:37 17.95 -9.64 C:90 15.53 -12.80 C:90 15.53 -9.64 31 1 -2 32 2 -1 3 23 2 4 24 2 5 25 1 6 26 1 33 7 -1 34 8 -2 9 27 2 10 28 2 11 13 1 11 15 1 12 14 1 12 16 1 13 23 1 14 24 1 15 33 1 16 34 1 17 29 1 17 31 1 18 30 1 18 32 1 19 33 1 19 35 1 20 34 1 20 36 1 21 27 1 35 21 -2 22 28 1 36 22 -1 23 31 1 24 32 1 25 27 1 25 29 2 26 28 1 26 30 2 29 35 1 30 36 1 31 33 1 32 34 1 35 36 1', 'C30H38O4', 462.334, 'C', 'cpb02_964_1', 1929, '', '', '1', 1, NULL, NULL),
(7824, 'Lindenanolide E', '', 'Terpenoids', 'Sesquiterpenoids', 'Cycloeudesmanes', '[H][C@:3]13[CH2:2][C@@:1]1([H])[C@:10]([CH3:14])([CH2:9][c:8]2[c:11]([CH3:13])[c:12](=O)o[c:7]2=O)[C:5]([CH:6]=O)=[C:4]3[CH3:15]', '[H][C@]13C[C@@]1([H])[C@](C)(Cc2c(C)c(=O)oc2=O)C(C=O)=C3C', '[H][C@:25]13[CH2:14][C@@:26]1([H])[C@:49]([CH3:21])([CH2:33][c:140]2[c:141]([CH3:8])[c:164](=O)o[c:164]2=O)[C:134]([CH:186]=O)=[C:168]3[CH3:12]', '21 23 H 10.78 -12.09 H 12.85 -8.56 C:15 12.85 -13.84 C:13 18.50 -8.43 C:14 14.11 -8.73 O 15.42 -13.78 O 20.33 -10.93 O 16.68 -13.09 C:6 15.42 -12.38 C:9 15.42 -9.48 C:2 11.60 -10.19 O 18.05 -12.09 C:4 12.85 -12.38 C:5 14.11 -11.67 C:11 18.05 -9.78 C:8 16.68 -10.19 C:12 18.90 -10.93 C:7 16.68 -11.67 C:3 11.60 -11.67 C:10 14.11 -10.19 C:1 12.85 -9.48 19 1 -2 21 2 -2 3 13 1 4 15 1 20 5 -1 6 9 2 7 17 2 8 18 2 9 14 1 10 16 1 10 20 1 11 19 1 11 21 1 12 17 1 12 18 1 13 14 2 13 19 1 14 20 1 15 16 2 15 17 1 16 18 1 19 21 1 20 21 1', '21 23 H 10.78 -12.09 H 12.85 -8.56 C 12.85 -13.84 C 18.50 -8.43 C 14.11 -8.73 O 15.42 -13.78 O 20.33 -10.93 O 16.68 -13.09 C 15.42 -12.38 C 15.42 -9.48 C 11.60 -10.19 O 18.05 -12.09 C 12.85 -12.38 C 14.11 -11.67 C 18.05 -9.78 C 16.68 -10.19 C 18.90 -10.93 C 16.68 -11.67 C 11.60 -11.67 C 14.11 -10.19 C 12.85 -9.48 19 1 -2 21 2 -2 3 13 1 4 15 1 20 5 -1 6 9 2 7 17 2 8 18 2 9 14 1 10 16 1 10 20 1 11 19 1 11 21 1 12 17 1 12 18 1 13 14 2 13 19 1 14 20 1 15 16 2 15 17 1 16 18 1 19 21 1 20 21 1', '21 23 H 10.78 -12.09 H 12.85 -8.56 C:12 12.85 -13.84 C:8 18.50 -8.43 C:21 14.11 -8.73 O 15.42 -13.78 O 20.33 -10.93 O 16.68 -13.09 C:186 15.42 -12.38 C:33 15.42 -9.48 C:14 11.60 -10.19 O 18.05 -12.09 C:168 12.85 -12.38 C:134 14.11 -11.67 C:141 18.05 -9.78 C:140 16.68 -10.19 C:164 18.90 -10.93 C:164 16.68 -11.67 C:25 11.60 -11.67 C:49 14.11 -10.19 C:26 12.85 -9.48 19 1 -2 21 2 -2 3 13 1 4 15 1 20 5 -1 6 9 2 7 17 2 8 18 2 9 14 1 10 16 1 10 20 1 11 19 1 11 21 1 12 17 1 12 18 1 13 14 2 13 19 1 14 20 1 15 16 2 15 17 1 16 18 1 19 21 1 20 21 1', 'C15H16O4', 260.174, 'C', 'cpb02_1195_1', 2555, '', '', '1', 1, NULL, NULL),
(7825, 'Lindenanolide F', '', 'Terpenoids', 'Sesquiterpenoids', 'Cycloeudesmanes', '[H][C@:103]18[CH2:102][C@@:101]1([H])[C@@:110]7([CH3:114])[CH2:109][C@@:108]6([C@@:8]45[CH2:9][C@@:10]3([CH3:14])[C@:1]2([H])[CH2:2][C@:3]2([H])[C:4](=[CH2:15])[C@:5]3([H])[C@@H:6](O)[C:7]4=[C:11]([CH3:13])[C:12](=O)O5)O[C:112](=O)[C:111]([CH3:113])=[C:107]6[C@H:106](O)[C@:105]7([H])[C:104]8=[CH2:115]', '[H][C@]18C[C@@]1([H])[C@@]7(C)C[C@@]6([C@@]45C[C@@]3(C)[C@]2([H])C[C@]2([H])C(=C)[C@]3([H])[C@@H](O)C4=C(C)C(=O)O5)OC(=O)C(C)=C6[C@H](O)[C@]7([H])C8=C', '[H][C@:24]18[CH2:16][C@@:29]1([H])[C@@:39]7([CH3:20])[CH2:45][C@@:92]6([C@@:92]45[CH2:45][C@@:39]3([CH3:20])[C@:29]2([H])[CH2:16][C@:24]2([H])[C:150](=[CH2:107])[C@:64]3([H])[C@@H:64](O)[C:158]4=[C:134]([CH3:9])[C:173](=O)O5)O[C:173](=O)[C:134]([CH3:9])=[C:158]6[C@H:64](O)[C@:64]7([H])[C:150]8=[CH2:107]', '42 49 H 21.18 -7.72 H 9.96 -14.66 H 19.10 -11.28 H 11.89 -11.17 H 17.88 -7.21 H 13.07 -15.07 C:115 19.10 -6.13 C:15 11.90 -16.14 C:113 13.71 -6.48 C:13 17.14 -15.76 C:114 17.88 -10.99 C:14 13.07 -11.37 O 11.90 -8.90 O 18.85 -13.44 O 16.68 -6.12 O 14.28 -16.17 C:102 20.29 -9.61 C:2 10.74 -12.75 C:109 16.68 -10.30 C:9 14.27 -12.07 O 14.13 -10.04 O 16.73 -12.37 C:111 14.13 -7.79 C:11 16.73 -14.50 C:112 13.32 -8.90 C:12 17.52 -13.44 C:104 19.10 -7.50 C:4 11.90 -14.79 C:107 15.47 -8.21 C:7 15.47 -14.13 C:106 16.68 -7.50 C:6 14.27 -14.79 C:103 20.29 -8.21 C:3 10.74 -14.13 C:101 19.10 -10.30 C:1 11.90 -12.07 C:105 17.88 -8.21 C:5 13.07 -14.13 C:110 17.88 -9.61 C:10 13.07 -12.75 C:108 15.47 -9.61 C:8 15.47 -12.75 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 38 6 -2 7 27 2 8 28 2 9 23 1 10 24 1 39 11 -2 40 12 -1 13 25 2 14 26 2 31 15 -2 32 16 -2 17 33 1 17 35 1 18 34 1 18 36 1 19 39 1 19 41 1 20 40 1 20 42 1 21 25 1 41 21 -1 22 26 1 42 22 -1 23 25 1 23 29 2 24 26 1 24 30 2 27 33 1 27 37 1 28 34 1 28 38 1 29 31 1 29 41 1 30 32 1 30 42 1 31 37 1 32 38 1 33 35 1 34 36 1 35 39 1 36 40 1 37 39 1 38 40 1 41 42 1', '42 49 H 21.18 -7.72 H 9.96 -14.66 H 19.10 -11.28 H 11.89 -11.17 H 17.88 -7.21 H 13.07 -15.07 C 19.10 -6.13 C 11.90 -16.14 C 13.71 -6.48 C 17.14 -15.76 C 17.88 -10.99 C 13.07 -11.37 O 11.90 -8.90 O 18.85 -13.44 O 16.68 -6.12 O 14.28 -16.17 C 20.29 -9.61 C 10.74 -12.75 C 16.68 -10.30 C 14.27 -12.07 O 14.13 -10.04 O 16.73 -12.37 C 14.13 -7.79 C 16.73 -14.50 C 13.32 -8.90 C 17.52 -13.44 C 19.10 -7.50 C 11.90 -14.79 C 15.47 -8.21 C 15.47 -14.13 C 16.68 -7.50 C 14.27 -14.79 C 20.29 -8.21 C 10.74 -14.13 C 19.10 -10.30 C 11.90 -12.07 C 17.88 -8.21 C 13.07 -14.13 C 17.88 -9.61 C 13.07 -12.75 C 15.47 -9.61 C 15.47 -12.75 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 38 6 -2 7 27 2 8 28 2 9 23 1 10 24 1 39 11 -2 40 12 -1 13 25 2 14 26 2 31 15 -2 32 16 -2 17 33 1 17 35 1 18 34 1 18 36 1 19 39 1 19 41 1 20 40 1 20 42 1 21 25 1 41 21 -1 22 26 1 42 22 -1 23 25 1 23 29 2 24 26 1 24 30 2 27 33 1 27 37 1 28 34 1 28 38 1 29 31 1 29 41 1 30 32 1 30 42 1 31 37 1 32 38 1 33 35 1 34 36 1 35 39 1 36 40 1 37 39 1 38 40 1 41 42 1', '42 49 H 21.18 -7.72 H 9.96 -14.66 H 19.10 -11.28 H 11.89 -11.17 H 17.88 -7.21 H 13.07 -15.07 C:107 19.10 -6.13 C:107 11.90 -16.14 C:9 13.71 -6.48 C:9 17.14 -15.76 C:20 17.88 -10.99 C:20 13.07 -11.37 O 11.90 -8.90 O 18.85 -13.44 O 16.68 -6.12 O 14.28 -16.17 C:16 20.29 -9.61 C:16 10.74 -12.75 C:45 16.68 -10.30 C:45 14.27 -12.07 O 14.13 -10.04 O 16.73 -12.37 C:134 14.13 -7.79 C:134 16.73 -14.50 C:173 13.32 -8.90 C:173 17.52 -13.44 C:150 19.10 -7.50 C:150 11.90 -14.79 C:158 15.47 -8.21 C:158 15.47 -14.13 C:64 16.68 -7.50 C:64 14.27 -14.79 C:24 20.29 -8.21 C:24 10.74 -14.13 C:29 19.10 -10.30 C:29 11.90 -12.07 C:64 17.88 -8.21 C:64 13.07 -14.13 C:39 17.88 -9.61 C:39 13.07 -12.75 C:92 15.47 -9.61 C:92 15.47 -12.75 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 38 6 -2 7 27 2 8 28 2 9 23 1 10 24 1 39 11 -2 40 12 -1 13 25 2 14 26 2 31 15 -2 32 16 -2 17 33 1 17 35 1 18 34 1 18 36 1 19 39 1 19 41 1 20 40 1 20 42 1 21 25 1 41 21 -1 22 26 1 42 22 -1 23 25 1 23 29 2 24 26 1 24 30 2 27 33 1 27 37 1 28 34 1 28 38 1 29 31 1 29 41 1 30 32 1 30 42 1 31 37 1 32 38 1 33 35 1 34 36 1 35 39 1 36 40 1 37 39 1 38 40 1 41 42 1', 'C30H34O6', 490.365, 'C', 'cpb02_1195_2', 2555, 'Error in paper. C-7 at 58.0 ppm', '', '1', 1, NULL, NULL),
(7826, 'Lindenanolide G', '', 'Terpenoids', 'Sesquiterpenoids', 'Cycloeudesmanes', '[H][C@@:1]13[CH2:2][C@:3]1([H])[C@:4]2([CH3:15])O[C:8](=O)[C:7](=[C:11]([CH3:13])[C:12](=O)O[CH3:12001])[C@H:6](O)[C@:5]2([H])[C@@:10]3([CH3:14])[CH2:9]O', '[H][C@@]13C[C@]1([H])[C@]2(C)OC(=O)C(=C(C)C(=O)OC)[C@H](O)[C@]2([H])[C@@]3(C)CO', '[H][C@@:27]13[CH2:5][C@:27]1([H])[C@:93]2([CH3:33])O[C:167](=O)[C:135](=[C:134]([CH3:16])[C:170](=O)O[CH3:53])[C@H:65](O)[C@:54]2([H])[C@@:19]3([CH3:18])[CH2:73]O', '25 27 H 13.88 -6.53 H 12.10 -10.05 H 15.13 -10.46 C:12001 19.01 -15.78 C:13 19.01 -11.38 C:14 15.87 -6.81 C:15 12.64 -10.91 O 16.43 -14.40 O 15.11 -13.71 O 17.57 -7.25 O 17.44 -9.39 C:9 16.43 -8.06 C:2 12.72 -8.06 O 19.01 -14.31 O 13.88 -11.54 C:11 17.66 -12.16 C:12 17.66 -13.61 C:8 15.11 -12.23 C:7 16.26 -11.54 C:6 16.26 -10.13 C:1 13.88 -7.37 C:3 12.72 -9.44 C:10 15.11 -8.06 C:5 15.11 -9.44 C:4 13.88 -10.13 21 1 -2 22 2 -2 24 3 -2 4 14 1 5 16 1 23 6 -1 25 7 -2 8 17 2 9 18 2 10 12 1 20 11 -1 23 12 -2 13 21 1 13 22 1 14 17 1 15 18 1 15 25 1 16 17 1 16 19 2 18 19 1 19 20 1 20 24 1 21 22 1 21 23 1 22 25 1 23 24 1 24 25 1', '25 27 H 13.88 -6.53 H 12.10 -10.05 H 15.13 -10.46 C 19.01 -15.78 C 19.01 -11.38 C 15.87 -6.81 C 12.64 -10.91 O 16.43 -14.40 O 15.11 -13.71 O 17.57 -7.25 O 17.44 -9.39 C 16.43 -8.06 C 12.72 -8.06 O 19.01 -14.31 O 13.88 -11.54 C 17.66 -12.16 C 17.66 -13.61 C 15.11 -12.23 C 16.26 -11.54 C 16.26 -10.13 C 13.88 -7.37 C 12.72 -9.44 C 15.11 -8.06 C 15.11 -9.44 C 13.88 -10.13 21 1 -2 22 2 -2 24 3 -2 4 14 1 5 16 1 23 6 -1 25 7 -2 8 17 2 9 18 2 10 12 1 20 11 -1 23 12 -2 13 21 1 13 22 1 14 17 1 15 18 1 15 25 1 16 17 1 16 19 2 18 19 1 19 20 1 20 24 1 21 22 1 21 23 1 22 25 1 23 24 1 24 25 1', '25 27 H 13.88 -6.53 H 12.10 -10.05 H 15.13 -10.46 C:53 19.01 -15.78 C:16 19.01 -11.38 C:18 15.87 -6.81 C:33 12.64 -10.91 O 16.43 -14.40 O 15.11 -13.71 O 17.57 -7.25 O 17.44 -9.39 C:73 16.43 -8.06 C:5 12.72 -8.06 O 19.01 -14.31 O 13.88 -11.54 C:134 17.66 -12.16 C:170 17.66 -13.61 C:167 15.11 -12.23 C:135 16.26 -11.54 C:65 16.26 -10.13 C:27 13.88 -7.37 C:27 12.72 -9.44 C:19 15.11 -8.06 C:54 15.11 -9.44 C:93 13.88 -10.13 21 1 -2 22 2 -2 24 3 -2 4 14 1 5 16 1 23 6 -1 25 7 -2 8 17 2 9 18 2 10 12 1 20 11 -1 23 12 -2 13 21 1 13 22 1 14 17 1 15 18 1 15 25 1 16 17 1 16 19 2 18 19 1 19 20 1 20 24 1 21 22 1 21 23 1 22 25 1 23 24 1 24 25 1', 'C16H22O6', 310.191, 'C', 'cpb02_1195_3', 2555, '', '', '1', 1, NULL, NULL),
(7827, '(+)- -Isolongibornene', '', 'Terpenoids', 'Sesquiterpenoids', 'Isolongibornanes', '[CH2:15]=[C:4]1[C@@H:3]2[CH2:2][CH2:1][C@H:6]3[CH:5]1[C@:11]([CH3:13])([CH3:12])[CH2:10][CH2:9][CH2:8][C:7]23[CH3:14]', 'C=C1[C@@H]2CC[C@H]3C1[C@](C)(C)CCCC23C', '[CH2:105]=[C:162]1[C@@H:57]2[CH2:31][CH2:31][C@H:46]3[CH:61]1[C@:36]([CH3:30])([CH3:32])[CH2:41][CH2:23][CH2:41][C:49]23[CH3:24]', '15 17 C:15 15.32 -13.84 C:13 18.27 -11.33 C:12 17.33 -12.36 C:14 12.86 -8.90 C:9 16.55 -8.55 C:2 12.87 -12.49 C:1 13.19 -11.37 C:10 17.32 -9.69 C:8 15.15 -8.45 C:4 14.94 -12.49 C:3 13.91 -11.92 C:6 14.49 -10.87 C:5 15.53 -11.47 C:11 16.91 -11.02 C:7 14.10 -9.55 1 10 2 14 2 -2 14 3 -1 4 15 1 5 8 1 5 9 1 6 7 1 6 11 1 7 12 1 8 14 1 9 15 1 10 11 1 10 13 1 11 15 -2 12 13 1 12 15 -2 13 14 1', '15 17 C 15.32 -13.84 C 18.27 -11.33 C 17.33 -12.36 C 12.86 -8.90 C 16.55 -8.55 C 12.87 -12.49 C 13.19 -11.37 C 17.32 -9.69 C 15.15 -8.45 C 14.94 -12.49 C 13.91 -11.92 C 14.49 -10.87 C 15.53 -11.47 C 16.91 -11.02 C 14.10 -9.55 1 10 2 14 2 -2 14 3 -1 4 15 1 5 8 1 5 9 1 6 7 1 6 11 1 7 12 1 8 14 1 9 15 1 10 11 1 10 13 1 11 15 -2 12 13 1 12 15 -2 13 14 1', '15 17 C:105 15.32 -13.84 C:30 18.27 -11.33 C:32 17.33 -12.36 C:24 12.86 -8.90 C:23 16.55 -8.55 C:31 12.87 -12.49 C:31 13.19 -11.37 C:41 17.32 -9.69 C:41 15.15 -8.45 C:162 14.94 -12.49 C:57 13.91 -11.92 C:46 14.49 -10.87 C:61 15.53 -11.47 C:36 16.91 -11.02 C:49 14.10 -9.55 1 10 2 14 2 -2 14 3 -1 4 15 1 5 8 1 5 9 1 6 7 1 6 11 1 7 12 1 8 14 1 9 15 1 10 11 1 10 13 1 11 15 -2 12 13 1 12 15 -2 13 14 1', 'C15H24', 204.161, 'B', 'ph65_199_3', 20, '', '', '1', 1, NULL, NULL),
(7828, 'Madolin W', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@@:4]12[CH:3]=[C:2]([CH:1]=O)[CH2:13][CH2:12][CH:11]=[C:10]([CH3:15])[CH2:9][CH2:8][C@H:7](O)[C@@:6]1([CH3:14])[CH2:5]2', '[H][C@@]12C=C(C=O)CCC=C(C)CC[C@H](O)[C@@]1(C)C2', '[H][C@@:28]12[CH:157]=[C:143]([CH:194]=O)[CH2:23][CH2:28][CH:127]=[C:136]([CH3:15])[CH2:39][CH2:31][C@H:82](O)[C@@:31]1([CH3:14])[CH2:25]2', '18 19 H 12.59 -12.25 C:15 18.54 -7.94 C:14 12.81 -9.08 O 16.09 -14.68 O 12.89 -7.71 C:1 17.03 -13.61 C:11 17.22 -9.78 C:3 14.74 -12.25 C:12 18.26 -10.47 C:13 17.97 -11.75 C:9 16.30 -7.57 C:8 15.00 -7.57 C:5 13.05 -10.47 C:10 17.22 -8.49 C:2 16.58 -12.25 C:7 14.09 -8.49 C:4 13.35 -11.75 C:6 14.09 -9.78 17 1 -2 2 14 1 18 3 -1 4 6 2 16 5 -1 6 15 1 7 9 1 7 14 2 8 15 2 8 17 1 9 10 1 10 15 1 11 12 1 11 14 1 12 16 1 13 17 1 13 18 1 16 18 1 17 18 1', '18 19 H 12.59 -12.25 C 18.54 -7.94 C 12.81 -9.08 O 16.09 -14.68 O 12.89 -7.71 C 17.03 -13.61 C 17.22 -9.78 C 14.74 -12.25 C 18.26 -10.47 C 17.97 -11.75 C 16.30 -7.57 C 15.00 -7.57 C 13.05 -10.47 C 17.22 -8.49 C 16.58 -12.25 C 14.09 -8.49 C 13.35 -11.75 C 14.09 -9.78 17 1 -2 2 14 1 18 3 -1 4 6 2 16 5 -1 6 15 1 7 9 1 7 14 2 8 15 2 8 17 1 9 10 1 10 15 1 11 12 1 11 14 1 12 16 1 13 17 1 13 18 1 16 18 1 17 18 1', '18 19 H 12.59 -12.25 C:15 18.54 -7.94 C:14 12.81 -9.08 O 16.09 -14.68 O 12.89 -7.71 C:194 17.03 -13.61 C:127 17.22 -9.78 C:157 14.74 -12.25 C:28 18.26 -10.47 C:23 17.97 -11.75 C:39 16.30 -7.57 C:31 15.00 -7.57 C:25 13.05 -10.47 C:136 17.22 -8.49 C:143 16.58 -12.25 C:82 14.09 -8.49 C:28 13.35 -11.75 C:31 14.09 -9.78 17 1 -2 2 14 1 18 3 -1 4 6 2 16 5 -1 6 15 1 7 9 1 7 14 2 8 15 2 8 17 1 9 10 1 10 15 1 11 12 1 11 14 1 12 16 1 13 17 1 13 18 1 16 18 1 17 18 1', 'C15H22O2', 234.167, 'C', 'np01_71_4', 2467, '', '', '1', 1, NULL, NULL),
(7829, 'Guatterin A', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:15][C:10]1=[CH:11][CH2:12][CH2:13][C:2]([CH2:1]O)=[CH:3][C@H:4](O)[CH2:5][C:6]([CH3:14])=[CH:7][CH2:8][CH2:9]1', 'CC1=CCCC(CO)=C[C@H](O)CC(C)=CCC1', '[CH3:15][C:133]1=[CH:126][CH2:25][CH2:28][C:141]([CH2:65]O)=[CH:130][C@H:68](O)[CH2:48][C:131]([CH3:18])=[CH:128][CH2:25][CH2:39]1', '17 17 C:15 18.75 -7.89 C:14 15.47 -10.45 O 16.26 -14.72 O 12.33 -12.58 C:11 17.41 -9.75 C:7 14.24 -8.45 C:3 14.90 -12.25 C:1 17.22 -13.63 C:8 15.16 -7.52 C:12 18.47 -10.45 C:9 16.48 -7.52 C:13 18.17 -11.75 C:5 13.18 -10.45 C:10 17.41 -8.45 C:6 14.24 -9.75 C:2 16.76 -12.25 C:4 13.48 -11.75 1 14 1 2 15 1 3 8 1 17 4 -2 5 10 1 5 14 2 6 9 1 6 15 2 7 16 2 7 17 1 8 16 1 9 11 1 10 12 1 11 14 1 12 16 1 13 15 1 13 17 1', '17 17 C 18.75 -7.89 C 15.47 -10.45 O 16.26 -14.72 O 12.33 -12.58 C 17.41 -9.75 C 14.24 -8.45 C 14.90 -12.25 C 17.22 -13.63 C 15.16 -7.52 C 18.47 -10.45 C 16.48 -7.52 C 18.17 -11.75 C 13.18 -10.45 C 17.41 -8.45 C 14.24 -9.75 C 16.76 -12.25 C 13.48 -11.75 1 14 1 2 15 1 3 8 1 17 4 -2 5 10 1 5 14 2 6 9 1 6 15 2 7 16 2 7 17 1 8 16 1 9 11 1 10 12 1 11 14 1 12 16 1 13 15 1 13 17 1', '17 17 C:15 18.75 -7.89 C:18 15.47 -10.45 O 16.26 -14.72 O 12.33 -12.58 C:126 17.41 -9.75 C:128 14.24 -8.45 C:130 14.90 -12.25 C:65 17.22 -13.63 C:25 15.16 -7.52 C:25 18.47 -10.45 C:39 16.48 -7.52 C:28 18.17 -11.75 C:48 13.18 -10.45 C:133 17.41 -8.45 C:131 14.24 -9.75 C:141 16.76 -12.25 C:68 13.48 -11.75 1 14 1 2 15 1 3 8 1 17 4 -2 5 10 1 5 14 2 6 9 1 6 15 2 7 16 2 7 17 1 8 16 1 9 11 1 10 12 1 11 14 1 12 16 1 13 15 1 13 17 1', 'C15H24O2', 236.159, 'C', 'np02_856_1', 2572, '', '', '1', 1, NULL, NULL),
(7830, '', 'N,N''-11-Bis[(1Z,4Z)-7alphaH-germacra-1(10),4-dienyl]urea', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[CH3:114][C:110]2=[CH:101][CH2:102][CH2:103][C:104]([CH3:115])=[CH:105][CH2:106][C@H:107]([C:111]([CH3:112])([CH3:113])N[C:16](=O)N[C:11]([CH3:12])([CH3:13])[C@H:7]1[CH2:6][CH:5]=[C:4]([CH3:15])[CH2:3][CH2:2][CH:1]=[C:10]([CH3:14])[CH2:9][CH2:8]1)[CH2:108][CH2:109]2', 'CC2=CCCC(C)=CC[C@H](C(C)(C)NC(=O)NC(C)(C)[C@H]1CC=C(C)CCC=C(C)CC1)CC2', '[CH3:23][C:131]2=[CH:125][CH2:23][CH2:37][C:134]([CH3:26])=[CH:121][CH2:27][C@H:41]([C:57]([CH3:21])([CH3:18])N[C:156](=O)N[C:57]([CH3:21])([CH3:18])[C@H:41]1[CH2:27][CH:121]=[C:134]([CH3:26])[CH2:37][CH2:23][CH:125]=[C:131]([CH3:23])[CH2:32][CH2:25]1)[CH2:25][CH2:32]2', '34 35 C:114 19.11 -7.09 C:14 16.29 -8.06 C:115 22.01 -13.77 C:15 9.11 -8.60 C:112 17.24 -13.88 C:113 15.54 -12.26 C:12 11.26 -12.74 C:13 12.05 -13.88 O 14.85 -15.15 C:101 20.06 -9.29 C:1 13.94 -8.30 C:105 19.69 -12.90 C:5 10.89 -10.30 C:102 20.06 -10.69 C:2 12.64 -8.92 C:106 19.11 -11.63 C:6 12.38 -10.30 C:103 21.35 -11.37 C:3 11.53 -8.12 C:109 17.57 -8.92 C:9 15.54 -10.30 C:108 17.03 -10.18 C:8 14.64 -11.37 N 16.23 -13.77 N 13.44 -13.78 C:110 18.91 -8.47 C:10 15.20 -8.92 C:104 21.07 -12.74 C:4 10.43 -8.99 C:16 14.85 -13.78 C:107 17.72 -11.37 C:7 13.24 -11.37 C:111 16.91 -12.55 C:11 12.64 -12.63 1 26 1 2 27 1 3 28 1 4 29 1 5 33 1 6 33 1 7 34 1 8 34 1 9 30 2 10 14 1 10 26 2 11 15 1 11 27 2 12 16 1 12 28 2 13 17 1 13 29 2 14 18 1 15 19 1 16 31 1 17 32 1 18 28 1 19 29 1 20 22 1 20 26 1 21 23 1 21 27 1 22 31 1 23 32 1 24 30 1 24 33 1 25 30 1 25 34 1 31 33 -2 32 34 -1', '34 35 C 19.11 -7.09 C 16.29 -8.06 C 22.01 -13.77 C 9.11 -8.60 C 17.24 -13.88 C 15.54 -12.26 C 11.26 -12.74 C 12.05 -13.88 O 14.85 -15.15 C 20.06 -9.29 C 13.94 -8.30 C 19.69 -12.90 C 10.89 -10.30 C 20.06 -10.69 C 12.64 -8.92 C 19.11 -11.63 C 12.38 -10.30 C 21.35 -11.37 C 11.53 -8.12 C 17.57 -8.92 C 15.54 -10.30 C 17.03 -10.18 C 14.64 -11.37 N 16.23 -13.77 N 13.44 -13.78 C 18.91 -8.47 C 15.20 -8.92 C 21.07 -12.74 C 10.43 -8.99 C 14.85 -13.78 C 17.72 -11.37 C 13.24 -11.37 C 16.91 -12.55 C 12.64 -12.63 1 26 1 2 27 1 3 28 1 4 29 1 5 33 1 6 33 1 7 34 1 8 34 1 9 30 2 10 14 1 10 26 2 11 15 1 11 27 2 12 16 1 12 28 2 13 17 1 13 29 2 14 18 1 15 19 1 16 31 1 17 32 1 18 28 1 19 29 1 20 22 1 20 26 1 21 23 1 21 27 1 22 31 1 23 32 1 24 30 1 24 33 1 25 30 1 25 34 1 31 33 -2 32 34 -1', '34 35 C:23 19.11 -7.09 C:23 16.29 -8.06 C:26 22.01 -13.77 C:26 9.11 -8.60 C:21 17.24 -13.88 C:18 15.54 -12.26 C:21 11.26 -12.74 C:18 12.05 -13.88 O 14.85 -15.15 C:125 20.06 -9.29 C:125 13.94 -8.30 C:121 19.69 -12.90 C:121 10.89 -10.30 C:23 20.06 -10.69 C:23 12.64 -8.92 C:27 19.11 -11.63 C:27 12.38 -10.30 C:37 21.35 -11.37 C:37 11.53 -8.12 C:32 17.57 -8.92 C:32 15.54 -10.30 C:25 17.03 -10.18 C:25 14.64 -11.37 N 16.23 -13.77 N 13.44 -13.78 C:131 18.91 -8.47 C:131 15.20 -8.92 C:134 21.07 -12.74 C:134 10.43 -8.99 C:156 14.85 -13.78 C:41 17.72 -11.37 C:41 13.24 -11.37 C:57 16.91 -12.55 C:57 12.64 -12.63 1 26 1 2 27 1 3 28 1 4 29 1 5 33 1 6 33 1 7 34 1 8 34 1 9 30 2 10 14 1 10 26 2 11 15 1 11 27 2 12 16 1 12 28 2 13 17 1 13 29 2 14 18 1 15 19 1 16 31 1 17 32 1 18 28 1 19 29 1 20 22 1 20 26 1 21 23 1 21 27 1 22 31 1 23 32 1 24 30 1 24 33 1 25 30 1 25 34 1 31 33 -2 32 34 -1', 'C31H52N2O', 468.345, 'C', 'np04_503_2', 1983, '', '', '1', 1, NULL, NULL),
(7831, 'Mikamicranolide', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@@:3]35O[C@@H:5]1[CH2:4][C:15](=O)O[C@:6]14[C@:7]2([H])[C:11](=[CH2:13])[C:12](=O)O[C@H:8]2[CH2:9][C@@:10]([CH3:14])([CH2:1][C@:2]34O)O5', '[H][C@@]35O[C@@H]1CC(=O)O[C@]14[C@]2([H])C(=C)C(=O)O[C@H]2C[C@@](C)(C[C@]34O)O5', '[H][C@@:116]35O[C@@H:81]1[CH2:39][C:175](=O)O[C@:90]14[C@:47]2([H])[C:137](=[CH2:123])[C:169](=O)O[C@H:76]2[CH2:44][C@@:84]([CH3:31])([CH2:45][C@:88]34O)O5', '24 28 H 11.84 -9.75 H 15.74 -12.63 C:13 17.52 -13.49 C:14 13.92 -6.74 O 14.37 -15.55 O 19.36 -11.00 O 15.07 -10.98 C:4 12.58 -13.74 C:9 15.46 -8.87 C:1 14.77 -9.30 O 17.08 -9.85 O 14.77 -13.04 O 11.75 -11.18 O 12.58 -8.60 C:15 13.92 -14.19 C:11 17.08 -12.16 C:12 17.93 -11.00 C:8 15.74 -10.29 C:5 12.58 -12.32 C:10 13.92 -8.16 C:3 12.58 -10.03 C:7 15.74 -11.72 C:2 13.92 -10.45 C:6 13.92 -11.89 21 1 -2 22 2 -2 3 16 2 20 4 -2 5 15 2 6 17 2 23 7 -2 8 15 1 8 19 1 9 18 1 9 20 1 10 20 1 10 23 1 11 17 1 18 11 -2 12 15 1 24 12 -2 19 13 -1 13 21 1 20 14 -1 14 21 1 16 17 1 16 22 1 18 22 1 19 24 1 21 23 1 22 24 1 23 24 1', '24 28 H 11.84 -9.75 H 15.74 -12.63 C 17.52 -13.49 C 13.92 -6.74 O 14.37 -15.55 O 19.36 -11.00 O 15.07 -10.98 C 12.58 -13.74 C 15.46 -8.87 C 14.77 -9.30 O 17.08 -9.85 O 14.77 -13.04 O 11.75 -11.18 O 12.58 -8.60 C 13.92 -14.19 C 17.08 -12.16 C 17.93 -11.00 C 15.74 -10.29 C 12.58 -12.32 C 13.92 -8.16 C 12.58 -10.03 C 15.74 -11.72 C 13.92 -10.45 C 13.92 -11.89 21 1 -2 22 2 -2 3 16 2 20 4 -2 5 15 2 6 17 2 23 7 -2 8 15 1 8 19 1 9 18 1 9 20 1 10 20 1 10 23 1 11 17 1 18 11 -2 12 15 1 24 12 -2 19 13 -1 13 21 1 20 14 -1 14 21 1 16 17 1 16 22 1 18 22 1 19 24 1 21 23 1 22 24 1 23 24 1', '24 28 H 11.84 -9.75 H 15.74 -12.63 C:123 17.52 -13.49 C:31 13.92 -6.74 O 14.37 -15.55 O 19.36 -11.00 O 15.07 -10.98 C:39 12.58 -13.74 C:44 15.46 -8.87 C:45 14.77 -9.30 O 17.08 -9.85 O 14.77 -13.04 O 11.75 -11.18 O 12.58 -8.60 C:175 13.92 -14.19 C:137 17.08 -12.16 C:169 17.93 -11.00 C:76 15.74 -10.29 C:81 12.58 -12.32 C:84 13.92 -8.16 C:116 12.58 -10.03 C:47 15.74 -11.72 C:88 13.92 -10.45 C:90 13.92 -11.89 21 1 -2 22 2 -2 3 16 2 20 4 -2 5 15 2 6 17 2 23 7 -2 8 15 1 8 19 1 9 18 1 9 20 1 10 20 1 10 23 1 11 17 1 18 11 -2 12 15 1 24 12 -2 19 13 -1 13 21 1 20 14 -1 14 21 1 16 17 1 16 22 1 18 22 1 19 24 1 21 23 1 22 24 1 23 24 1', 'C15H16O7', 308.172, 'P', 'np04_734_1', 920, '', '', '1', 1, NULL, NULL);
