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
(13417, 'Massarinin A', '', 'Chromans', '3-Chromenes', '', '[CH3:8401]O[c:8004]3[c:8005]([CH3:8501])[cH:8006][c:8007](O)[c:8002]([C:8001](=O)[c:8]2[c:7](O)[cH:6][cH:5][c:10]1[CH:4]=[CH:3][C:2]([CH3:2002])([CH3:2001])O[c:9]12)[c:8003]3[CH:8301]=O', 'COc3c(C)cc(O)c(C(=O)c2c(O)ccc1C=CC(C)(C)Oc12)c3C=O', '[CH3:16]O[c:156]3[c:134]([CH3:64])[cH:125][c:148](O)[c:129]([C:200](=O)[c:112]2[c:164](O)[cH:110][cH:134][c:113]1[CH:122]=[CH:126][C:77]([CH3:27])([CH3:27])O[c:155]12)[c:128]3[CH:189]=O', '27 29 C:8401 14.82 -6.06 C:8501 11.20 -8.15 C:2002 20.07 -11.72 C:2001 21.05 -13.43 O 17.27 -8.85 O 17.27 -10.26 O 13.61 -12.39 O 14.55 -11.98 C:8301 16.04 -8.15 C:4 18.49 -15.16 C:3 19.71 -14.46 C:6 14.82 -14.46 C:5 16.04 -15.16 C:8006 12.41 -10.26 O 13.61 -6.76 O 18.49 -12.39 C:8001 16.04 -10.97 C:8005 12.41 -8.85 C:7 14.82 -13.08 C:8007 13.61 -10.97 C:10 17.27 -14.46 C:8003 14.82 -8.85 C:8004 13.61 -8.15 C:9 17.27 -13.08 C:8002 14.82 -10.26 C:8 16.04 -12.39 C:2 19.71 -13.08 1 15 1 2 18 1 3 27 1 4 27 1 5 9 2 6 17 2 7 19 1 8 20 1 9 22 1 10 11 2 10 21 1 11 27 1 12 13 2 12 19 1 13 21 1 14 18 1 14 20 2 15 23 1 16 24 1 16 27 1 17 25 1 17 26 1 18 23 2 19 26 2 20 25 1 21 24 2 22 23 1 22 25 2 24 26 1', '27 29 C 14.82 -6.06 C 11.20 -8.15 C 20.07 -11.72 C 21.05 -13.43 O 17.27 -8.85 O 17.27 -10.26 O 13.61 -12.39 O 14.55 -11.98 C 16.04 -8.15 C 18.49 -15.16 C 19.71 -14.46 C 14.82 -14.46 C 16.04 -15.16 C 12.41 -10.26 O 13.61 -6.76 O 18.49 -12.39 C 16.04 -10.97 C 12.41 -8.85 C 14.82 -13.08 C 13.61 -10.97 C 17.27 -14.46 C 14.82 -8.85 C 13.61 -8.15 C 17.27 -13.08 C 14.82 -10.26 C 16.04 -12.39 C 19.71 -13.08 1 15 1 2 18 1 3 27 1 4 27 1 5 9 2 6 17 2 7 19 1 8 20 1 9 22 1 10 11 2 10 21 1 11 27 1 12 13 2 12 19 1 13 21 1 14 18 1 14 20 2 15 23 1 16 24 1 16 27 1 17 25 1 17 26 1 18 23 2 19 26 2 20 25 1 21 24 2 22 23 1 22 25 2 24 26 1', '27 29 C:16 14.82 -6.06 C:64 11.20 -8.15 C:27 20.07 -11.72 C:27 21.05 -13.43 O 17.27 -8.85 O 17.27 -10.26 O 13.61 -12.39 O 14.55 -11.98 C:189 16.04 -8.15 C:122 18.49 -15.16 C:126 19.71 -14.46 C:110 14.82 -14.46 C:134 16.04 -15.16 C:125 12.41 -10.26 O 13.61 -6.76 O 18.49 -12.39 C:200 16.04 -10.97 C:134 12.41 -8.85 C:164 14.82 -13.08 C:148 13.61 -10.97 C:113 17.27 -14.46 C:128 14.82 -8.85 C:156 13.61 -8.15 C:155 17.27 -13.08 C:129 14.82 -10.26 C:112 16.04 -12.39 C:77 19.71 -13.08 1 15 1 2 18 1 3 27 1 4 27 1 5 9 2 6 17 2 7 19 1 8 20 1 9 22 1 10 11 2 10 21 1 11 27 1 12 13 2 12 19 1 13 21 1 14 18 1 14 20 2 15 23 1 16 24 1 16 27 1 17 25 1 17 26 1 18 23 2 19 26 2 20 25 1 21 24 2 22 23 1 22 25 2 24 26 1', 'C21H20O6', 368.221, 'C', 'np03_073_6', 3451, '', '', '1', 1, NULL, NULL),
(13418, '', '4-(2-Hydroxybutynoxy)benzoic acid', 'Aromatics', 'Phenyl-alkanoids', 'Phenylmethanoids', '[CH:4004]#[C:4003][C@H:4002](O)[CH2:4001]O[c:4]1[cH:3][cH:2][c:1]([C:7](=O)O)[cH:6][cH:5]1', 'C#C[C@H](O)COc1ccc(C(=O)O)cc1', '[CH:75]#[C:84][C@H:61](O)[CH2:73]O[c:164]1[cH:115][cH:133][c:124]([C:167](=O)O)[cH:133][cH:115]1', '15 15 C:4004 10.65 -10.59 O 21.55 -9.89 O 20.34 -7.78 O 13.08 -13.39 C:4003 11.86 -11.29 C:3 17.92 -11.99 C:5 16.71 -9.89 C:2 19.13 -11.29 C:6 17.92 -9.19 C:4001 14.29 -11.29 O 15.50 -11.99 C:7 20.34 -9.19 C:4 16.71 -11.29 C:1 19.13 -9.89 C:4002 13.08 -11.99 1 5 3 2 12 2 3 12 1 15 4 -1 5 15 1 6 8 2 6 13 1 7 9 1 7 13 2 8 14 1 9 14 2 10 11 1 10 15 1 11 13 1 12 14 1', '15 15 C 10.65 -10.59 O 21.55 -9.89 O 20.34 -7.78 O 13.08 -13.39 C 11.86 -11.29 C 17.92 -11.99 C 16.71 -9.89 C 19.13 -11.29 C 17.92 -9.19 C 14.29 -11.29 O 15.50 -11.99 C 20.34 -9.19 C 16.71 -11.29 C 19.13 -9.89 C 13.08 -11.99 1 5 3 2 12 2 3 12 1 15 4 -1 5 15 1 6 8 2 6 13 1 7 9 1 7 13 2 8 14 1 9 14 2 10 11 1 10 15 1 11 13 1 12 14 1', '15 15 C:75 10.65 -10.59 O 21.55 -9.89 O 20.34 -7.78 O 13.08 -13.39 C:84 11.86 -11.29 C:115 17.92 -11.99 C:115 16.71 -9.89 C:133 19.13 -11.29 C:133 17.92 -9.19 C:73 14.29 -11.29 O 15.50 -11.99 C:167 20.34 -9.19 C:164 16.71 -11.29 C:124 19.13 -9.89 C:61 13.08 -11.99 1 5 3 2 12 2 3 12 1 15 4 -1 5 15 1 6 8 2 6 13 1 7 9 1 7 13 2 8 14 1 9 14 2 10 11 1 10 15 1 11 13 1 12 14 1', 'C11H10O4', 206.115, 'C', 'np03_073_11', 3451, '', '', '1', 1, NULL, NULL),
(13419, '', '9-Bromo-7-methyltricyclo[5.4.0.02,9]undec-4-en-3,8-dione', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:13]12[CH2:14][CH2:15][C@:1]3(Br)[C:2](=O)[C@:3]1([CH3:8])[CH2:4][CH:5]=[CH:6][C:9](=O)[C@@:7]23[H]', '[H][C@@]12CC[C@]3(Br)C(=O)[C@]1(C)CC=CC(=O)[C@@]23[H]', '[H][C@@:43]12[CH2:26][CH2:35][C@:69]3(Br)[C:210](=O)[C@:48]1([CH3:24])[CH2:42][CH:143]=[CH:130][C:198](=O)[C@@:67]23[H]', '17 19 H 17.41 -10.81 H 15.44 -11.71 C:8 20.00 -11.92 O 14.51 -9.53 O 19.48 -13.60 Br 15.12 -12.58 C:5 18.18 -8.74 C:6 16.78 -8.74 C:4 19.08 -9.84 C:14 17.41 -13.40 C:15 16.52 -14.15 C:9 15.88 -9.84 C:2 18.45 -12.58 C:13 17.41 -11.83 C:7 16.21 -11.21 C:3 18.77 -11.21 C:1 16.52 -12.58 14 1 -2 15 2 -2 16 3 -2 4 12 2 5 13 2 17 6 -2 7 8 2 7 9 1 8 12 1 9 16 1 10 11 1 10 14 1 11 17 1 12 15 1 13 16 1 13 17 1 14 15 1 14 16 1 15 17 1', '17 19 H 17.41 -10.81 H 15.44 -11.71 C 20.00 -11.92 O 14.51 -9.53 O 19.48 -13.60 Br 15.12 -12.58 C 18.18 -8.74 C 16.78 -8.74 C 19.08 -9.84 C 17.41 -13.40 C 16.52 -14.15 C 15.88 -9.84 C 18.45 -12.58 C 17.41 -11.83 C 16.21 -11.21 C 18.77 -11.21 C 16.52 -12.58 14 1 -2 15 2 -2 16 3 -2 4 12 2 5 13 2 17 6 -2 7 8 2 7 9 1 8 12 1 9 16 1 10 11 1 10 14 1 11 17 1 12 15 1 13 16 1 13 17 1 14 15 1 14 16 1 15 17 1', '17 19 H 17.41 -10.81 H 15.44 -11.71 C:24 20.00 -11.92 O 14.51 -9.53 O 19.48 -13.60 Br 15.12 -12.58 C:143 18.18 -8.74 C:130 16.78 -8.74 C:42 19.08 -9.84 C:26 17.41 -13.40 C:35 16.52 -14.15 C:198 15.88 -9.84 C:210 18.45 -12.58 C:43 17.41 -11.83 C:67 16.21 -11.21 C:48 18.77 -11.21 C:69 16.52 -12.58 14 1 -2 15 2 -2 16 3 -2 4 12 2 5 13 2 17 6 -2 7 8 2 7 9 1 8 12 1 9 16 1 10 11 1 10 14 1 11 17 1 12 15 1 13 16 1 13 17 1 14 15 1 14 16 1 15 17 1', 'C12H13BrO2', 269.047, 'C', 'np03_520_5', 3452, '', '', '3', 1, NULL, NULL),
(13420, '', '9-Bromo-7-methyltricyclo[5.4.0.02,9]undecan-3,8-dione', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:13]12[CH2:14][CH2:15][C@:1]3(Br)[C:2](=O)[C@:3]1([CH3:8])[CH2:4][CH2:5][CH2:6][C:9](=O)[C@@:7]23[H]', '[H][C@@]12CC[C@]3(Br)C(=O)[C@]1(C)CCCC(=O)[C@@]23[H]', '[H][C@@:43]12[CH2:26][CH2:35][C@:67]3(Br)[C:214](=O)[C@:48]1([CH3:25])[CH2:39][CH2:20][CH2:41][C:208](=O)[C@@:68]23[H]', '17 19 H 17.42 -10.80 H 15.43 -11.70 C:8 19.99 -11.91 O 14.50 -9.52 O 19.47 -13.60 Br 15.11 -12.58 C:5 18.18 -8.73 C:6 16.78 -8.73 C:4 19.07 -9.83 C:14 17.42 -13.41 C:15 16.51 -14.15 C:9 15.87 -9.83 C:2 18.44 -12.58 C:13 17.42 -11.82 C:3 18.76 -11.20 C:7 16.20 -11.20 C:1 16.51 -12.58 14 1 -2 16 2 -2 15 3 -2 4 12 2 5 13 2 17 6 -2 7 8 1 7 9 1 8 12 1 9 15 1 10 11 1 10 14 1 11 17 1 12 16 1 13 15 1 13 17 1 14 15 1 14 16 1 16 17 1', '17 19 H 17.42 -10.80 H 15.43 -11.70 C 19.99 -11.91 O 14.50 -9.52 O 19.47 -13.60 Br 15.11 -12.58 C 18.18 -8.73 C 16.78 -8.73 C 19.07 -9.83 C 17.42 -13.41 C 16.51 -14.15 C 15.87 -9.83 C 18.44 -12.58 C 17.42 -11.82 C 18.76 -11.20 C 16.20 -11.20 C 16.51 -12.58 14 1 -2 16 2 -2 15 3 -2 4 12 2 5 13 2 17 6 -2 7 8 1 7 9 1 8 12 1 9 15 1 10 11 1 10 14 1 11 17 1 12 16 1 13 15 1 13 17 1 14 15 1 14 16 1 16 17 1', '17 19 H 17.42 -10.80 H 15.43 -11.70 C:25 19.99 -11.91 O 14.50 -9.52 O 19.47 -13.60 Br 15.11 -12.58 C:20 18.18 -8.73 C:41 16.78 -8.73 C:39 19.07 -9.83 C:26 17.42 -13.41 C:35 16.51 -14.15 C:208 15.87 -9.83 C:214 18.44 -12.58 C:43 17.42 -11.82 C:48 18.76 -11.20 C:68 16.20 -11.20 C:67 16.51 -12.58 14 1 -2 16 2 -2 15 3 -2 4 12 2 5 13 2 17 6 -2 7 8 1 7 9 1 8 12 1 9 15 1 10 11 1 10 14 1 11 17 1 12 16 1 13 15 1 13 17 1 14 15 1 14 16 1 16 17 1', 'C12H15BrO2', 271.047, 'C', 'np03_520_6', 3452, '', '', '1', 1, NULL, NULL),
(13421, '', '9-Bromo-7-methyl-3-methylenetricyclo[5.4.0.02,9]-undecan-8-one', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:13]12[CH2:14][CH2:15][C@:1]3(Br)[C:2](=O)[C@:3]1([CH3:8])[CH2:4][CH2:5][CH2:6][C:9](=[CH2:10])[C@@:7]23[H]', '[H][C@@]12CC[C@]3(Br)C(=O)[C@]1(C)CCCC(=C)[C@@]23[H]', '[H][C@@:44]12[CH2:26][CH2:35][C@:71]3(Br)[C:215](=O)[C@:48]1([CH3:25])[CH2:40][CH2:25][CH2:33][C:146](=[CH2:117])[C@@:63]23[H]', '17 19 H 17.42 -10.80 H 15.43 -11.70 C:10 14.50 -9.52 C:8 19.99 -11.91 O 19.47 -13.60 Br 15.11 -12.58 C:5 18.19 -8.74 C:6 16.78 -8.74 C:4 19.08 -9.83 C:14 17.42 -13.41 C:15 16.51 -14.15 C:9 15.87 -9.83 C:2 18.45 -12.58 C:13 17.42 -11.82 C:7 16.20 -11.20 C:3 18.77 -11.20 C:1 16.51 -12.58 14 1 -2 15 2 -2 3 12 2 16 4 -2 5 13 2 17 6 -2 7 8 1 7 9 1 8 12 1 9 16 1 10 11 1 10 14 1 11 17 1 12 15 1 13 16 1 13 17 1 14 15 1 14 16 1 15 17 1', '17 19 H 17.42 -10.80 H 15.43 -11.70 C 14.50 -9.52 C 19.99 -11.91 O 19.47 -13.60 Br 15.11 -12.58 C 18.19 -8.74 C 16.78 -8.74 C 19.08 -9.83 C 17.42 -13.41 C 16.51 -14.15 C 15.87 -9.83 C 18.45 -12.58 C 17.42 -11.82 C 16.20 -11.20 C 18.77 -11.20 C 16.51 -12.58 14 1 -2 15 2 -2 3 12 2 16 4 -2 5 13 2 17 6 -2 7 8 1 7 9 1 8 12 1 9 16 1 10 11 1 10 14 1 11 17 1 12 15 1 13 16 1 13 17 1 14 15 1 14 16 1 15 17 1', '17 19 H 17.42 -10.80 H 15.43 -11.70 C:117 14.50 -9.52 C:25 19.99 -11.91 O 19.47 -13.60 Br 15.11 -12.58 C:25 18.19 -8.74 C:33 16.78 -8.74 C:40 19.08 -9.83 C:26 17.42 -13.41 C:35 16.51 -14.15 C:146 15.87 -9.83 C:215 18.45 -12.58 C:44 17.42 -11.82 C:63 16.20 -11.20 C:48 18.77 -11.20 C:71 16.51 -12.58 14 1 -2 15 2 -2 3 12 2 16 4 -2 5 13 2 17 6 -2 7 8 1 7 9 1 8 12 1 9 16 1 10 11 1 10 14 1 11 17 1 12 15 1 13 16 1 13 17 1 14 15 1 14 16 1 15 17 1', 'C13H17BrO', 269.058, 'C', 'np03_520_7', 3452, '', '', '1', 1, NULL, NULL),
(13422, '', '9-Bromo-7-methyltricyclo[5.4.0.02,9]undecan-8-one-3-spiro-1''-cyclopropane', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:13]13[CH2:14][CH2:15][C@:1]4(Br)[C:2](=O)[C@:3]1([CH3:8])[CH2:4][CH2:5][CH2:6][C:9]2([CH2:11][CH2:10]2)[C@@:7]34[H]', '[H][C@@]13CC[C@]4(Br)C(=O)[C@]1(C)CCCC2(CC2)[C@@]34[H]', '[H][C@@:43]13[CH2:26][CH2:36][C@:71]4(Br)[C:216](=O)[C@:48]1([CH3:25])[CH2:40][CH2:24][CH2:32][C:20]2([CH2:11][CH2:15]2)[C@@:63]34[H]', '18 21 H 17.42 -10.80 H 15.43 -11.70 C:8 19.99 -11.91 O 19.47 -13.60 Br 15.11 -12.58 C:5 18.19 -8.74 C:14 17.42 -13.41 C:4 19.08 -9.83 C:15 16.51 -14.15 C:6 16.78 -8.74 C:11 14.83 -8.89 C:10 14.54 -10.26 C:2 18.45 -12.58 C:13 17.42 -11.82 C:3 18.77 -11.20 C:7 16.20 -11.20 C:1 16.51 -12.58 C:9 15.87 -9.83 14 1 -2 16 2 -2 15 3 -2 4 13 2 17 5 -2 6 8 1 6 10 1 7 9 1 7 14 1 8 15 1 9 17 1 10 18 1 11 12 1 11 18 1 12 18 1 13 15 1 13 17 1 14 15 1 14 16 1 16 17 1 16 18 1', '18 21 H 17.42 -10.80 H 15.43 -11.70 C 19.99 -11.91 O 19.47 -13.60 Br 15.11 -12.58 C 18.19 -8.74 C 17.42 -13.41 C 19.08 -9.83 C 16.51 -14.15 C 16.78 -8.74 C 14.83 -8.89 C 14.54 -10.26 C 18.45 -12.58 C 17.42 -11.82 C 18.77 -11.20 C 16.20 -11.20 C 16.51 -12.58 C 15.87 -9.83 14 1 -2 16 2 -2 15 3 -2 4 13 2 17 5 -2 6 8 1 6 10 1 7 9 1 7 14 1 8 15 1 9 17 1 10 18 1 11 12 1 11 18 1 12 18 1 13 15 1 13 17 1 14 15 1 14 16 1 16 17 1 16 18 1', '18 21 H 17.42 -10.80 H 15.43 -11.70 C:25 19.99 -11.91 O 19.47 -13.60 Br 15.11 -12.58 C:24 18.19 -8.74 C:26 17.42 -13.41 C:40 19.08 -9.83 C:36 16.51 -14.15 C:32 16.78 -8.74 C:11 14.83 -8.89 C:15 14.54 -10.26 C:216 18.45 -12.58 C:43 17.42 -11.82 C:48 18.77 -11.20 C:63 16.20 -11.20 C:71 16.51 -12.58 C:20 15.87 -9.83 14 1 -2 16 2 -2 15 3 -2 4 13 2 17 5 -2 6 8 1 6 10 1 7 9 1 7 14 1 8 15 1 9 17 1 10 18 1 11 12 1 11 18 1 12 18 1 13 15 1 13 17 1 14 15 1 14 16 1 16 17 1 16 18 1', 'C14H19BrO', 283.069, 'C', 'np03_520_8', 3452, '', '', '1', 1, NULL, NULL),
(13423, '', '9-Bromo-3,3,7-trimethyltricyclo[5.4.0.02,9]undecan-8-one', 'Terpenoids', 'Sesquiterpenoids', 'Longifolanes', '[H][C@@:13]12[CH2:14][CH2:15][C@:1]3(Br)[C:2](=O)[C@:3]1([CH3:8])[CH2:4][CH2:5][CH2:6][C:9]([CH3:10])([CH3:11])[C@@:7]23[H]', '[H][C@@]12CC[C@]3(Br)C(=O)[C@]1(C)CCCC(C)(C)[C@@]23[H]', '[H][C@@:42]12[CH2:26][CH2:39][C@:70]3(Br)[C:215](=O)[C@:47]1([CH3:26])[CH2:40][CH2:20][CH2:36][C:35]([CH3:31])([CH3:30])[C@@:64]23[H]', '18 20 H 17.42 -10.80 H 15.43 -11.70 C:10 14.54 -10.26 C:11 14.83 -8.89 C:8 19.99 -11.91 O 19.47 -13.60 Br 15.11 -12.58 C:5 18.19 -8.74 C:6 16.78 -8.74 C:14 17.42 -13.41 C:4 19.08 -9.83 C:15 16.51 -14.15 C:2 18.45 -12.58 C:9 15.87 -9.83 C:13 17.42 -11.82 C:3 18.77 -11.20 C:7 16.20 -11.20 C:1 16.51 -12.58 15 1 -2 17 2 -2 3 14 1 4 14 1 16 5 -2 6 13 2 18 7 -2 8 9 1 8 11 1 9 14 1 10 12 1 10 15 1 11 16 1 12 18 1 13 16 1 13 18 1 14 17 1 15 16 1 15 17 1 17 18 1', '18 20 H 17.42 -10.80 H 15.43 -11.70 C 14.54 -10.26 C 14.83 -8.89 C 19.99 -11.91 O 19.47 -13.60 Br 15.11 -12.58 C 18.19 -8.74 C 16.78 -8.74 C 17.42 -13.41 C 19.08 -9.83 C 16.51 -14.15 C 18.45 -12.58 C 15.87 -9.83 C 17.42 -11.82 C 18.77 -11.20 C 16.20 -11.20 C 16.51 -12.58 15 1 -2 17 2 -2 3 14 1 4 14 1 16 5 -2 6 13 2 18 7 -2 8 9 1 8 11 1 9 14 1 10 12 1 10 15 1 11 16 1 12 18 1 13 16 1 13 18 1 14 17 1 15 16 1 15 17 1 17 18 1', '18 20 H 17.42 -10.80 H 15.43 -11.70 C:31 14.54 -10.26 C:30 14.83 -8.89 C:26 19.99 -11.91 O 19.47 -13.60 Br 15.11 -12.58 C:20 18.19 -8.74 C:36 16.78 -8.74 C:26 17.42 -13.41 C:40 19.08 -9.83 C:39 16.51 -14.15 C:215 18.45 -12.58 C:35 15.87 -9.83 C:42 17.42 -11.82 C:47 18.77 -11.20 C:64 16.20 -11.20 C:70 16.51 -12.58 15 1 -2 17 2 -2 3 14 1 4 14 1 16 5 -2 6 13 2 18 7 -2 8 9 1 8 11 1 9 14 1 10 12 1 10 15 1 11 16 1 12 18 1 13 16 1 13 18 1 14 17 1 15 16 1 15 17 1 17 18 1', 'C14H21BrO', 285.069, 'C', 'np03_520_9', 3452, '', '', '1', 1, NULL, NULL),
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(13440, '', '(-)-(1S,6S,9R)-1-Hydroxyl-6-isopropyl-9-methylbicyclo-[4.3.0]non-4-en-3-one (2)', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:12][CH:11]([CH3:13])[C@@H:6]1[CH2:7][CH2:8][C@@H:9]([CH3:10])[C@@:1]2(O)[CH2:2][C:3](=O)[CH:4]=[C:5]12', 'CC(C)[C@@H]1CC[C@@H](C)[C@@]2(O)CC(=O)C=C12', '[CH3:22][CH:29]([CH3:23])[C@@H:49]1[CH2:24][CH2:25][C@@H:40]([CH3:14])[C@@:80]2(O)[CH2:49][C:205](=O)[CH:132]=[C:182]12', '15 16 C:12 15.55 -13.75 C:13 13.12 -13.75 C:10 14.33 -7.45 O 19.10 -10.25 O 15.55 -8.15 C:4 16.88 -11.38 C:8 13.12 -9.55 C:7 13.12 -10.95 C:2 16.88 -9.12 C:3 17.70 -10.25 C:5 15.55 -10.95 C:11 14.33 -13.05 C:9 14.33 -8.85 C:6 14.33 -11.65 C:1 15.55 -9.55 1 12 1 2 12 1 13 3 -1 4 10 2 15 5 -2 6 10 1 6 11 2 7 8 1 7 13 1 8 14 1 9 10 1 9 15 1 11 14 1 11 15 1 14 12 -2 13 15 1', '15 16 C 15.55 -13.75 C 13.12 -13.75 C 14.33 -7.45 O 19.10 -10.25 O 15.55 -8.15 C 16.88 -11.38 C 13.12 -9.55 C 13.12 -10.95 C 16.88 -9.12 C 17.70 -10.25 C 15.55 -10.95 C 14.33 -13.05 C 14.33 -8.85 C 14.33 -11.65 C 15.55 -9.55 1 12 1 2 12 1 13 3 -1 4 10 2 15 5 -2 6 10 1 6 11 2 7 8 1 7 13 1 8 14 1 9 10 1 9 15 1 11 14 1 11 15 1 14 12 -2 13 15 1', '15 16 C:22 15.55 -13.75 C:23 13.12 -13.75 C:14 14.33 -7.45 O 19.10 -10.25 O 15.55 -8.15 C:132 16.88 -11.38 C:25 13.12 -9.55 C:24 13.12 -10.95 C:49 16.88 -9.12 C:205 17.70 -10.25 C:182 15.55 -10.95 C:29 14.33 -13.05 C:40 14.33 -8.85 C:49 14.33 -11.65 C:80 15.55 -9.55 1 12 1 2 12 1 13 3 -1 4 10 2 15 5 -2 6 10 1 6 11 2 7 8 1 7 13 1 8 14 1 9 10 1 9 15 1 11 14 1 11 15 1 14 12 -2 13 15 1', 'C13H20O2', 208.138, 'A', 'np05_1309_2', 3457, '', '', '1', 1, NULL, NULL),
(13441, '', '(+)-(5S,6R,9S)-5-Hydroxyl-6-isopropyl-9-methylbicyclo-[4.3.0]non-1-en-3-one', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:13][CH:11]([CH3:12])[C@H:6]2[CH2:7][CH2:8][C@H:9]([CH3:10])[C:1]1=[CH:2][C:3](=O)[CH2:4][C@@:5]12O', 'CC(C)[C@H]2CC[C@H](C)C1=CC(=O)C[C@@]12O', '[CH3:24][CH:30]([CH3:18])[C@H:50]2[CH2:20][CH2:30][C@H:34]([CH3:22])[C:186]1=[CH:129][C:206](=O)[CH2:48][C@@:81]12O', '15 16 C:13 13.12 -13.75 C:12 15.55 -13.75 C:10 14.33 -7.45 O 19.10 -10.25 O 15.55 -12.35 C:2 16.88 -9.12 C:8 13.12 -9.55 C:7 13.12 -10.95 C:4 16.88 -11.38 C:3 17.70 -10.25 C:1 15.55 -9.55 C:11 14.33 -13.05 C:9 14.33 -8.85 C:6 14.33 -11.65 C:5 15.55 -10.95 1 12 1 2 12 1 13 3 -2 4 10 2 15 5 -1 6 10 1 6 11 2 7 8 1 7 13 1 8 14 1 9 10 1 9 15 1 11 13 1 11 15 1 14 12 -1 14 15 1', '15 16 C 13.12 -13.75 C 15.55 -13.75 C 14.33 -7.45 O 19.10 -10.25 O 15.55 -12.35 C 16.88 -9.12 C 13.12 -9.55 C 13.12 -10.95 C 16.88 -11.38 C 17.70 -10.25 C 15.55 -9.55 C 14.33 -13.05 C 14.33 -8.85 C 14.33 -11.65 C 15.55 -10.95 1 12 1 2 12 1 13 3 -2 4 10 2 15 5 -1 6 10 1 6 11 2 7 8 1 7 13 1 8 14 1 9 10 1 9 15 1 11 13 1 11 15 1 14 12 -1 14 15 1', '15 16 C:24 13.12 -13.75 C:18 15.55 -13.75 C:22 14.33 -7.45 O 19.10 -10.25 O 15.55 -12.35 C:129 16.88 -9.12 C:30 13.12 -9.55 C:20 13.12 -10.95 C:48 16.88 -11.38 C:206 17.70 -10.25 C:186 15.55 -9.55 C:30 14.33 -13.05 C:34 14.33 -8.85 C:50 14.33 -11.65 C:81 15.55 -10.95 1 12 1 2 12 1 13 3 -2 4 10 2 15 5 -1 6 10 1 6 11 2 7 8 1 7 13 1 8 14 1 9 10 1 9 15 1 11 13 1 11 15 1 14 12 -1 14 15 1', 'C13H20O2', 208.138, 'A', 'np05_1309_3', 3457, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(13461, '(8R)-8-Hydroxypatchoulol', '', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH3:12][C@H:4]1[CH2:3][CH2:2][C@@:1]2(O)[C:11]([CH3:14])([CH3:15])[CH:7]3[CH2:6][CH:5]1[C@:10]2([CH3:13])[CH2:9][C@H:8]3O', 'C[C@H]1CC[C@@]2(O)C(C)(C)C3CC1[C@]2(C)C[C@H]3O', '[CH3:19][C@H:28]1[CH2:29][CH2:33][C@@:77]2(O)[C:40]([CH3:28])([CH3:25])[CH:47]3[CH2:24][CH:43]1[C@:9999]2([CH3:20])[CH2:39][C@H:73]3O', '17 19 C:12 19.20 -12.58 C:14 14.95 -8.21 C:15 16.96 -8.30 C:13 14.50 -12.98 O 13.09 -10.60 O 13.80 -9.86 C:3 18.03 -10.34 C:6 17.04 -11.27 C:2 16.79 -9.95 C:9 13.80 -12.16 C:4 18.03 -11.78 C:8 14.38 -11.13 C:5 16.47 -12.16 C:7 15.92 -10.85 C:11 15.92 -9.23 C:10 15.21 -11.78 C:1 15.21 -10.25 11 1 -2 2 15 1 3 15 1 16 4 -1 12 5 -1 17 6 -1 7 9 1 7 11 1 8 13 1 8 14 1 9 17 1 10 12 1 10 16 1 11 13 1 12 14 1 13 16 1 14 15 1 15 17 1 16 17 1', '17 19 C 19.20 -12.58 C 14.95 -8.21 C 16.96 -8.30 C 14.50 -12.98 O 13.09 -10.60 O 13.80 -9.86 C 18.03 -10.34 C 17.04 -11.27 C 16.79 -9.95 C 13.80 -12.16 C 18.03 -11.78 C 14.38 -11.13 C 16.47 -12.16 C 15.92 -10.85 C 15.92 -9.23 C 15.21 -11.78 C 15.21 -10.25 11 1 -2 2 15 1 3 15 1 16 4 -1 12 5 -1 17 6 -1 7 9 1 7 11 1 8 13 1 8 14 1 9 17 1 10 12 1 10 16 1 11 13 1 12 14 1 13 16 1 14 15 1 15 17 1 16 17 1', '17 19 C:19 19.20 -12.58 C:28 14.95 -8.21 C:25 16.96 -8.30 C:20 14.50 -12.98 O 13.09 -10.60 O 13.80 -9.86 C:29 18.03 -10.34 C:24 17.04 -11.27 C:33 16.79 -9.95 C:39 13.80 -12.16 C:28 18.03 -11.78 C:73 14.38 -11.13 C:43 16.47 -12.16 C:47 15.92 -10.85 C:40 15.92 -9.23 C 15.21 -11.78 C:77 15.21 -10.25 11 1 -2 2 15 1 3 15 1 16 4 -1 12 5 -1 17 6 -1 7 9 1 7 11 1 8 13 1 8 14 1 9 17 1 10 12 1 10 16 1 11 13 1 12 14 1 13 16 1 14 15 1 15 17 1 16 17 1', 'C15H26O2', 238.159, 'C', 'np99_437_5', 3464, '', '', '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
(13462, '(8R)-8-Acetoxypatchoulol', '', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH3:8002][C:8001](=O)O[C@@H:8]1[CH2:9][C@@:10]2([CH3:13])[CH:5]3[CH2:6][CH:7]1[C:11]([CH3:14])([CH3:15])[C@:1]2(O)[CH2:2][CH2:3][C@@H:4]3[CH3:12]', 'CC(=O)O[C@@H]1C[C@@]2(C)C3CC1C(C)(C)[C@]2(O)CC[C@@H]3C', '[CH3:22][C:171](=O)O[C@@H:75]1[CH2:36][C@@:9999]2([CH3:20])[CH:42]3[CH2:25][CH:43]1[C:9999]([CH3:28])([CH3:24])[C@:9999]2(O)[CH2:33][CH2:29][C@@H:28]3[CH3:19]', '20 22 C:8002 11.86 -10.93 C:12 20.38 -12.59 C:14 16.13 -8.21 C:15 18.14 -8.30 C:13 15.68 -12.99 O 13.33 -12.85 O 14.98 -9.87 C:3 19.21 -10.35 C:2 17.97 -9.96 C:6 18.22 -11.28 C:9 14.98 -12.17 O 14.27 -10.61 C:8001 13.15 -11.46 C:4 19.21 -11.79 C:8 15.56 -11.14 C:7 17.10 -10.86 C:5 17.65 -12.17 C:11 17.10 -9.23 C:10 16.39 -11.79 C:1 16.39 -10.26 1 13 1 14 2 -2 3 18 1 4 18 1 19 5 -1 6 13 2 20 7 -1 8 9 1 8 14 1 9 20 1 10 16 1 10 17 1 11 15 1 11 19 1 12 13 1 15 12 -1 14 17 1 15 16 1 16 18 1 17 19 1 18 20 1 19 20 1', '20 22 C 11.86 -10.93 C 20.38 -12.59 C 16.13 -8.21 C 18.14 -8.30 C 15.68 -12.99 O 13.33 -12.85 O 14.98 -9.87 C 19.21 -10.35 C 17.97 -9.96 C 18.22 -11.28 C 14.98 -12.17 O 14.27 -10.61 C 13.15 -11.46 C 19.21 -11.79 C 15.56 -11.14 C 17.10 -10.86 C 17.65 -12.17 C 17.10 -9.23 C 16.39 -11.79 C 16.39 -10.26 1 13 1 14 2 -2 3 18 1 4 18 1 19 5 -1 6 13 2 20 7 -1 8 9 1 8 14 1 9 20 1 10 16 1 10 17 1 11 15 1 11 19 1 12 13 1 15 12 -1 14 17 1 15 16 1 16 18 1 17 19 1 18 20 1 19 20 1', '20 22 C:22 11.86 -10.93 C:19 20.38 -12.59 C:28 16.13 -8.21 C:24 18.14 -8.30 C:20 15.68 -12.99 O 13.33 -12.85 O 14.98 -9.87 C:29 19.21 -10.35 C:33 17.97 -9.96 C:25 18.22 -11.28 C:36 14.98 -12.17 O 14.27 -10.61 C:171 13.15 -11.46 C:28 19.21 -11.79 C:75 15.56 -11.14 C:43 17.10 -10.86 C:42 17.65 -12.17 C 17.10 -9.23 C 16.39 -11.79 C 16.39 -10.26 1 13 1 14 2 -2 3 18 1 4 18 1 19 5 -1 6 13 2 20 7 -1 8 9 1 8 14 1 9 20 1 10 16 1 10 17 1 11 15 1 11 19 1 12 13 1 15 12 -1 14 17 1 15 16 1 16 18 1 17 19 1 18 20 1 19 20 1', 'C17H28O3', 280.18, 'C', 'np99_437_5a', 3464, '', '', '1', 1, NULL, NULL),
(13463, '(9R)-9-Hydroxypatchoulol', '', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH3:12][C@H:4]2[CH2:3][CH2:2][C@@:1]1(O)[C:11]([CH3:14])([CH3:15])[CH:7]3[CH2:8][C@@H:9](O)[C@@:10]1([CH3:13])[CH:5]2[CH2:6]3', 'C[C@H]2CC[C@@]1(O)C(C)(C)C3C[C@@H](O)[C@@]1(C)C2C3', '[CH3:19][C@H:28]2[CH2:28][CH2:33][C@@:75]1(O)[C:40]([CH3:27])([CH3:24])[CH:35]3[CH2:36][C@@H:69](O)[C@@:43]1([CH3:16])[CH:39]2[CH2:24]3', '17 19 C:12 19.43 -12.58 C:14 15.17 -8.21 C:15 17.18 -8.30 C:13 14.72 -12.97 O 12.88 -12.97 O 14.02 -9.86 C:3 18.25 -10.33 C:8 14.60 -11.13 C:6 17.26 -11.27 C:2 17.01 -9.95 C:4 18.25 -11.78 C:9 14.02 -12.16 C:7 16.14 -10.85 C:5 16.69 -12.16 C:11 16.14 -9.23 C:10 15.43 -11.78 C:1 15.43 -10.25 11 1 -2 2 15 1 3 15 1 16 4 -1 12 5 -2 17 6 -1 7 10 1 7 11 1 8 12 1 8 13 1 9 13 1 9 14 1 10 17 1 11 14 1 12 16 1 13 15 1 14 16 1 15 17 1 16 17 1', '17 19 C 19.43 -12.58 C 15.17 -8.21 C 17.18 -8.30 C 14.72 -12.97 O 12.88 -12.97 O 14.02 -9.86 C 18.25 -10.33 C 14.60 -11.13 C 17.26 -11.27 C 17.01 -9.95 C 18.25 -11.78 C 14.02 -12.16 C 16.14 -10.85 C 16.69 -12.16 C 16.14 -9.23 C 15.43 -11.78 C 15.43 -10.25 11 1 -2 2 15 1 3 15 1 16 4 -1 12 5 -2 17 6 -1 7 10 1 7 11 1 8 12 1 8 13 1 9 13 1 9 14 1 10 17 1 11 14 1 12 16 1 13 15 1 14 16 1 15 17 1 16 17 1', '17 19 C:19 19.43 -12.58 C:27 15.17 -8.21 C:24 17.18 -8.30 C:16 14.72 -12.97 O 12.88 -12.97 O 14.02 -9.86 C:28 18.25 -10.33 C:36 14.60 -11.13 C:24 17.26 -11.27 C:33 17.01 -9.95 C:28 18.25 -11.78 C:69 14.02 -12.16 C:35 16.14 -10.85 C:39 16.69 -12.16 C:40 16.14 -9.23 C:43 15.43 -11.78 C:75 15.43 -10.25 11 1 -2 2 15 1 3 15 1 16 4 -1 12 5 -2 17 6 -1 7 10 1 7 11 1 8 12 1 8 13 1 9 13 1 9 14 1 10 17 1 11 14 1 12 16 1 13 15 1 14 16 1 15 17 1 16 17 1', 'C15H26O2', 238.159, 'C', 'np99_437_6', 3464, '', '', '1', 1, NULL, NULL),
(13464, '(9R)-9-Acetoxypatchoulol', '', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH3:9002][C:9001](=O)O[C@@H:9]2[CH2:8][CH:7]1[CH2:6][CH:5]3[C@@H:4]([CH3:12])[CH2:3][CH2:2][C@@:1](O)([C:11]1([CH3:15])[CH3:14])[C@@:10]23[CH3:13]', 'CC(=O)O[C@@H]2CC1CC3[C@@H](C)CC[C@@](O)(C1(C)C)[C@@]23C', '[CH3:21][C:171](=O)O[C@@H:73]2[CH2:36][CH:34]1[CH2:24][CH:39]3[C@@H:27]([CH3:18])[CH2:28][CH2:33][C@@:72](O)([C:40]1([CH3:24])[CH3:27])[C@@:43]23[CH3:16]', '20 22 C:9002 11.65 -13.09 C:12 20.60 -12.47 C:15 18.36 -8.19 C:14 16.35 -8.10 C:13 15.90 -12.86 O 12.79 -10.88 O 15.20 -9.75 C:3 19.43 -10.22 C:2 18.19 -9.84 C:8 15.78 -11.02 C:6 18.44 -11.16 O 14.06 -12.86 C:9001 12.79 -12.28 C:4 19.43 -11.67 C:7 17.32 -10.74 C:9 15.20 -12.05 C:5 17.87 -12.05 C:11 17.32 -9.12 C:10 16.61 -11.67 C:1 16.61 -10.14 1 13 1 14 2 -2 3 18 1 4 18 1 19 5 -1 6 13 2 20 7 -1 8 9 1 8 14 1 9 20 1 10 15 1 10 16 1 11 15 1 11 17 1 12 13 1 16 12 -2 14 17 1 15 18 1 16 19 1 17 19 1 18 20 1 19 20 1', '20 22 C 11.65 -13.09 C 20.60 -12.47 C 18.36 -8.19 C 16.35 -8.10 C 15.90 -12.86 O 12.79 -10.88 O 15.20 -9.75 C 19.43 -10.22 C 18.19 -9.84 C 15.78 -11.02 C 18.44 -11.16 O 14.06 -12.86 C 12.79 -12.28 C 19.43 -11.67 C 17.32 -10.74 C 15.20 -12.05 C 17.87 -12.05 C 17.32 -9.12 C 16.61 -11.67 C 16.61 -10.14 1 13 1 14 2 -2 3 18 1 4 18 1 19 5 -1 6 13 2 20 7 -1 8 9 1 8 14 1 9 20 1 10 15 1 10 16 1 11 15 1 11 17 1 12 13 1 16 12 -2 14 17 1 15 18 1 16 19 1 17 19 1 18 20 1 19 20 1', '20 22 C:21 11.65 -13.09 C:18 20.60 -12.47 C:24 18.36 -8.19 C:27 16.35 -8.10 C:16 15.90 -12.86 O 12.79 -10.88 O 15.20 -9.75 C:28 19.43 -10.22 C:33 18.19 -9.84 C:36 15.78 -11.02 C:24 18.44 -11.16 O 14.06 -12.86 C:171 12.79 -12.28 C:27 19.43 -11.67 C:34 17.32 -10.74 C:73 15.20 -12.05 C:39 17.87 -12.05 C:40 17.32 -9.12 C:43 16.61 -11.67 C:72 16.61 -10.14 1 13 1 14 2 -2 3 18 1 4 18 1 19 5 -1 6 13 2 20 7 -1 8 9 1 8 14 1 9 20 1 10 15 1 10 16 1 11 15 1 11 17 1 12 13 1 16 12 -2 14 17 1 15 18 1 16 19 1 17 19 1 18 20 1 19 20 1', 'C17H28O3', 280.18, 'C', 'np99_437_6a', 3464, '', '', '1', 1, NULL, NULL),
(13465, '(3R)-3-Hydroxypatchoulol', '', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH3:12][C@H:4]2[C@H:3](O)[CH2:2][C@@:1]1(O)[C:11]([CH3:15])([CH3:14])[CH:7]3[CH2:8][CH2:9][C@@:10]1([CH3:13])[CH:5]2[CH2:6]3', 'C[C@H]2[C@H](O)C[C@@]1(O)C(C)(C)C3CC[C@@]1(C)C2C3', '[CH3:15][C@H:37]2[C@H:72](O)[CH2:43][C@@:76]1(O)[C:9999]([CH3:24])([CH3:26])[CH:39]3[CH2:26][CH2:29][C@@:9999]1([CH3:20])[CH:44]2[CH2:25]3', '17 19 C:12 18.81 -12.57 C:15 16.56 -8.30 C:14 14.55 -8.21 C:13 14.10 -12.96 O 18.69 -9.41 O 13.40 -9.86 C:8 13.98 -11.13 C:6 16.64 -11.27 C:9 13.40 -12.16 C:2 16.39 -9.95 C:4 17.63 -11.78 C:3 17.63 -10.33 C:7 15.52 -10.85 C:5 16.07 -12.16 C:11 15.52 -9.23 C:10 14.81 -11.78 C:1 14.81 -10.25 11 1 -2 2 15 1 3 15 1 16 4 -1 12 5 -1 17 6 -1 7 9 1 7 13 1 8 13 1 8 14 1 9 16 1 10 12 1 10 17 1 11 12 1 11 14 1 13 15 1 14 16 1 15 17 1 16 17 1', '17 19 C 18.81 -12.57 C 16.56 -8.30 C 14.55 -8.21 C 14.10 -12.96 O 18.69 -9.41 O 13.40 -9.86 C 13.98 -11.13 C 16.64 -11.27 C 13.40 -12.16 C 16.39 -9.95 C 17.63 -11.78 C 17.63 -10.33 C 15.52 -10.85 C 16.07 -12.16 C 15.52 -9.23 C 14.81 -11.78 C 14.81 -10.25 11 1 -2 2 15 1 3 15 1 16 4 -1 12 5 -1 17 6 -1 7 9 1 7 13 1 8 13 1 8 14 1 9 16 1 10 12 1 10 17 1 11 12 1 11 14 1 13 15 1 14 16 1 15 17 1 16 17 1', '17 19 C:15 18.81 -12.57 C:24 16.56 -8.30 C:26 14.55 -8.21 C:20 14.10 -12.96 O 18.69 -9.41 O 13.40 -9.86 C:26 13.98 -11.13 C:25 16.64 -11.27 C:29 13.40 -12.16 C:43 16.39 -9.95 C:37 17.63 -11.78 C:72 17.63 -10.33 C:39 15.52 -10.85 C:44 16.07 -12.16 C 15.52 -9.23 C 14.81 -11.78 C:76 14.81 -10.25 11 1 -2 2 15 1 3 15 1 16 4 -1 12 5 -1 17 6 -1 7 9 1 7 13 1 8 13 1 8 14 1 9 16 1 10 12 1 10 17 1 11 12 1 11 14 1 13 15 1 14 16 1 15 17 1 16 17 1', 'C15H26O2', 238.159, 'C', 'np99_437_7', 3464, '', '', '1', 1, NULL, NULL),
(13466, '13-Hydroxypatchoulol', '', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH3:12][C@H:4]2[CH2:3][CH2:2][C@@:1]1(O)[C:11]([CH3:14])([CH3:15])[CH:7]3[CH2:8][CH2:9][C@@:10]1([CH2:13]O)[CH:5]2[CH2:6]3', 'C[C@H]2CC[C@@]1(O)C(C)(C)C3CC[C@@]1(CO)C2C3', '[CH3:18][C@H:28]2[CH2:29][CH2:33][C@@:9999]1(O)[C:9999]([CH3:27])([CH3:24])[CH:39]3[CH2:24][CH2:24][C@@:9999]1([CH2:69]O)[CH:41]2[CH2:23]3', '17 19 C:12 19.18 -12.59 C:14 14.91 -8.23 C:15 16.93 -8.32 O 13.06 -12.96 O 13.76 -9.88 C:13 14.46 -12.96 C:3 18.00 -10.35 C:8 14.34 -11.15 C:6 17.01 -11.29 C:2 16.76 -9.97 C:9 13.76 -12.18 C:4 18.00 -11.80 C:7 15.88 -10.87 C:5 16.43 -12.18 C:11 15.88 -9.25 C:1 15.17 -10.27 C:10 15.17 -11.80 12 1 -2 2 15 1 3 15 1 4 6 1 16 5 -1 17 6 -1 7 10 1 7 12 1 8 11 1 8 13 1 9 13 1 9 14 1 10 16 1 11 17 1 12 14 1 13 15 1 14 17 1 15 16 1 16 17 1', '17 19 C 19.18 -12.59 C 14.91 -8.23 C 16.93 -8.32 O 13.06 -12.96 O 13.76 -9.88 C 14.46 -12.96 C 18.00 -10.35 C 14.34 -11.15 C 17.01 -11.29 C 16.76 -9.97 C 13.76 -12.18 C 18.00 -11.80 C 15.88 -10.87 C 16.43 -12.18 C 15.88 -9.25 C 15.17 -10.27 C 15.17 -11.80 12 1 -2 2 15 1 3 15 1 4 6 1 16 5 -1 17 6 -1 7 10 1 7 12 1 8 11 1 8 13 1 9 13 1 9 14 1 10 16 1 11 17 1 12 14 1 13 15 1 14 17 1 15 16 1 16 17 1', '17 19 C:18 19.18 -12.59 C:27 14.91 -8.23 C:24 16.93 -8.32 O 13.06 -12.96 O 13.76 -9.88 C:69 14.46 -12.96 C:29 18.00 -10.35 C:24 14.34 -11.15 C:23 17.01 -11.29 C:33 16.76 -9.97 C:24 13.76 -12.18 C:28 18.00 -11.80 C:39 15.88 -10.87 C:41 16.43 -12.18 C 15.88 -9.25 C 15.17 -10.27 C 15.17 -11.80 12 1 -2 2 15 1 3 15 1 4 6 1 16 5 -1 17 6 -1 7 10 1 7 12 1 8 11 1 8 13 1 9 13 1 9 14 1 10 16 1 11 17 1 12 14 1 13 15 1 14 17 1 15 16 1 16 17 1', 'C15H26O2', 238.159, 'C', 'np99_437_8', 3464, '', '', '1', 1, NULL, NULL),
(13467, '(2S)-2,14-Dihydroxypatchoulol', '', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH3:12][C@H:4]2[CH2:3][C@H:2](O)[C@@:1]1(O)[C:11]([CH3:15])([CH2:14]O)[CH:7]3[CH2:8][CH2:9][C@@:10]1([CH3:13])[CH:5]2[CH2:6]3', 'C[C@H]2C[C@H](O)[C@@]1(O)C(C)(CO)C3CC[C@@]1(C)C2C3', '[CH3:18][C@H:25]2[CH2:36][C@H:72](O)[C@@:9999]1(O)[C:9999]([CH3:22])([CH2:71]O)[CH:37]3[CH2:23][CH2:30][C@@:9999]1([CH3:19])[CH:42]2[CH2:25]3', '18 20 C:12 18.83 -13.25 C:15 16.58 -8.98 C:13 14.11 -13.62 O 14.96 -7.55 O 17.05 -9.39 O 13.41 -10.54 C:14 14.56 -8.89 C:8 13.99 -11.81 C:3 17.65 -11.01 C:6 16.66 -11.95 C:9 13.41 -12.84 C:4 17.65 -12.46 C:2 16.41 -10.63 C:7 15.53 -11.53 C:5 16.08 -12.84 C:11 15.53 -9.91 C:10 14.82 -12.46 C:1 14.82 -10.93 12 1 -2 2 16 1 17 3 -1 4 7 1 13 5 -1 18 6 -1 7 16 1 8 11 1 8 14 1 9 12 1 9 13 1 10 14 1 10 15 1 11 17 1 12 15 1 13 18 1 14 16 1 15 17 1 16 18 1 17 18 1', '18 20 C 18.83 -13.25 C 16.58 -8.98 C 14.11 -13.62 O 14.96 -7.55 O 17.05 -9.39 O 13.41 -10.54 C 14.56 -8.89 C 13.99 -11.81 C 17.65 -11.01 C 16.66 -11.95 C 13.41 -12.84 C 17.65 -12.46 C 16.41 -10.63 C 15.53 -11.53 C 16.08 -12.84 C 15.53 -9.91 C 14.82 -12.46 C 14.82 -10.93 12 1 -2 2 16 1 17 3 -1 4 7 1 13 5 -1 18 6 -1 7 16 1 8 11 1 8 14 1 9 12 1 9 13 1 10 14 1 10 15 1 11 17 1 12 15 1 13 18 1 14 16 1 15 17 1 16 18 1 17 18 1', '18 20 C:18 18.83 -13.25 C:22 16.58 -8.98 C:19 14.11 -13.62 O 14.96 -7.55 O 17.05 -9.39 O 13.41 -10.54 C:71 14.56 -8.89 C:23 13.99 -11.81 C:36 17.65 -11.01 C:25 16.66 -11.95 C:30 13.41 -12.84 C:25 17.65 -12.46 C:72 16.41 -10.63 C:37 15.53 -11.53 C:42 16.08 -12.84 C 15.53 -9.91 C 14.82 -12.46 C 14.82 -10.93 12 1 -2 2 16 1 17 3 -1 4 7 1 13 5 -1 18 6 -1 7 16 1 8 11 1 8 14 1 9 12 1 9 13 1 10 14 1 10 15 1 11 17 1 12 15 1 13 18 1 14 16 1 15 17 1 16 18 1 17 18 1', 'C15H26O3', 254.159, 'C', 'np99_437_9', 3464, '', '', '1', 1, NULL, NULL),
(13468, 'Hebelophyllene D', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@:9]12[CH2:10][C@:11]([CH3:12])([CH3:13])[C@@:1]1([H])[C@H:2](O)[C@:3]3(O)[C@H:4]([CH3:14])[C@H:5](O)[CH2:6][C:7](=O)[C@:8]23[CH3:15]', '[H][C@]12C[C@](C)(C)[C@@]1([H])[C@H](O)[C@]3(O)[C@H](C)[C@H](O)CC(=O)[C@]23C', '[H][C@:37]12[CH2:35][C@:34]([CH3:25])([CH3:34])[C@@:58]1([H])[C@H:80](O)[C@:93]3(O)[C@H:43]([CH3:12])[C@H:71](O)[CH2:47][C:214](=O)[C@:62]23[CH3:16]', '21 23 H 17.73 -13.20 H 19.63 -10.54 C:14 15.53 -8.52 C:12 21.48 -12.75 C:13 21.26 -11.33 C:15 16.77 -13.75 O 15.53 -14.28 O 13.05 -9.97 O 18.58 -8.90 O 16.77 -9.24 C:6 14.26 -12.11 C:10 19.30 -13.41 C:7 15.53 -12.83 C:4 15.53 -9.97 C:5 14.26 -10.67 C:2 18.14 -10.23 C:11 20.15 -12.23 C:9 18.14 -12.55 C:1 18.98 -11.39 C:8 16.77 -12.11 C:3 16.77 -10.67 18 1 -1 19 2 -1 14 3 -1 17 4 -2 17 5 -1 20 6 -2 7 13 2 15 8 -1 16 9 -1 21 10 -2 11 13 1 11 15 1 12 17 1 12 18 1 13 20 1 14 15 1 14 21 1 16 19 1 16 21 1 17 19 1 18 19 1 18 20 1 20 21 1', '21 23 H 17.73 -13.20 H 19.63 -10.54 C 15.53 -8.52 C 21.48 -12.75 C 21.26 -11.33 C 16.77 -13.75 O 15.53 -14.28 O 13.05 -9.97 O 18.58 -8.90 O 16.77 -9.24 C 14.26 -12.11 C 19.30 -13.41 C 15.53 -12.83 C 15.53 -9.97 C 14.26 -10.67 C 18.14 -10.23 C 20.15 -12.23 C 18.14 -12.55 C 18.98 -11.39 C 16.77 -12.11 C 16.77 -10.67 18 1 -1 19 2 -1 14 3 -1 17 4 -2 17 5 -1 20 6 -2 7 13 2 15 8 -1 16 9 -1 21 10 -2 11 13 1 11 15 1 12 17 1 12 18 1 13 20 1 14 15 1 14 21 1 16 19 1 16 21 1 17 19 1 18 19 1 18 20 1 20 21 1', '21 23 H 17.73 -13.20 H 19.63 -10.54 C:12 15.53 -8.52 C:25 21.48 -12.75 C:34 21.26 -11.33 C:16 16.77 -13.75 O 15.53 -14.28 O 13.05 -9.97 O 18.58 -8.90 O 16.77 -9.24 C:47 14.26 -12.11 C:35 19.30 -13.41 C:214 15.53 -12.83 C:43 15.53 -9.97 C:71 14.26 -10.67 C:80 18.14 -10.23 C:34 20.15 -12.23 C:37 18.14 -12.55 C:58 18.98 -11.39 C:62 16.77 -12.11 C:93 16.77 -10.67 18 1 -1 19 2 -1 14 3 -1 17 4 -2 17 5 -1 20 6 -2 7 13 2 15 8 -1 16 9 -1 21 10 -2 11 13 1 11 15 1 12 17 1 12 18 1 13 20 1 14 15 1 14 21 1 16 19 1 16 21 1 17 19 1 18 19 1 18 20 1 20 21 1', 'C15H24O4', 268.174, 'C', 'np99_484_1', 3465, '', '', '1', 1, NULL, NULL),
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(13484, '', '(4S,6R,7S,8S,10R,11S,16R)-1-Oxo-3(10),8(16)-diepoxy16-methylprop-1Z-enyl-16-methoxygermacra-2-en-6(12)olide', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@:7]12[C@H:6]3[CH2:5][C@H:4]([CH3:15])[C:3]4=[CH:2][C:1](=O)[C@@:10]([CH3:14])([CH2:9][C@@H:8]1O[C@:8001](O[CH3:8005])([C:8002]([CH3:8201])=[CH:8003][CH3:8004])[C@@:11]2([CH3:13])[C:12](=O)O3)O4', '[H][C@]12[C@H]3C[C@H](C)C4=CC(=O)[C@@](C)(C[C@@H]1O[C@](OC)(C(C)=CC)[C@@]2(C)C(=O)O3)O4', '[H][C@:67]12[C@H:80]3[CH2:41][C@H:31]([CH3:21])[C:194]4=[CH:104][C:206](=O)[C@@:90]([CH3:21])([CH2:44][C@@H:77]1O[C@:113](O[CH3:49])([C:130]([CH3:15])=[CH:129][CH3:17])[C@@:62]2([CH3:22])[C:176](=O)O3)O4', '28 31 H 16.48 -11.27 C:8004 16.00 -7.19 C:8005 20.72 -8.99 C:8201 19.69 -6.81 C:15 14.13 -14.55 C:14 13.38 -9.05 C:13 19.86 -9.71 O 11.36 -9.94 O 20.90 -11.58 C:8003 17.31 -6.60 C:2 12.43 -12.34 C:5 16.31 -13.31 C:9 14.88 -9.85 O 19.57 -8.19 O 18.67 -12.73 O 14.64 -11.58 O 16.93 -8.59 C:8002 18.42 -7.40 C:1 12.43 -10.81 C:12 19.50 -11.58 C:3 13.79 -12.73 C:4 14.88 -13.31 C:6 17.31 -12.34 C:8 16.31 -9.85 C:10 13.79 -10.43 C:7 17.31 -10.81 C:11 18.67 -10.43 C:8001 18.30 -8.79 26 1 -2 2 10 1 3 14 1 4 18 1 22 5 -2 25 6 -2 27 7 -2 8 19 2 9 20 2 10 18 2 11 19 1 11 21 2 12 22 1 12 23 1 13 24 1 13 25 1 28 14 -1 15 20 1 23 15 -2 16 21 1 16 25 1 24 17 -2 17 28 1 28 18 -2 19 25 1 20 27 1 21 22 1 23 26 1 24 26 1 26 27 1 27 28 1', '28 31 H 16.48 -11.27 C 16.00 -7.19 C 20.72 -8.99 C 19.69 -6.81 C 14.13 -14.55 C 13.38 -9.05 C 19.86 -9.71 O 11.36 -9.94 O 20.90 -11.58 C 17.31 -6.60 C 12.43 -12.34 C 16.31 -13.31 C 14.88 -9.85 O 19.57 -8.19 O 18.67 -12.73 O 14.64 -11.58 O 16.93 -8.59 C 18.42 -7.40 C 12.43 -10.81 C 19.50 -11.58 C 13.79 -12.73 C 14.88 -13.31 C 17.31 -12.34 C 16.31 -9.85 C 13.79 -10.43 C 17.31 -10.81 C 18.67 -10.43 C 18.30 -8.79 26 1 -2 2 10 1 3 14 1 4 18 1 22 5 -2 25 6 -2 27 7 -2 8 19 2 9 20 2 10 18 2 11 19 1 11 21 2 12 22 1 12 23 1 13 24 1 13 25 1 28 14 -1 15 20 1 23 15 -2 16 21 1 16 25 1 24 17 -2 17 28 1 28 18 -2 19 25 1 20 27 1 21 22 1 23 26 1 24 26 1 26 27 1 27 28 1', '28 31 H 16.48 -11.27 C:17 16.00 -7.19 C:49 20.72 -8.99 C:15 19.69 -6.81 C:21 14.13 -14.55 C:21 13.38 -9.05 C:22 19.86 -9.71 O 11.36 -9.94 O 20.90 -11.58 C:129 17.31 -6.60 C:104 12.43 -12.34 C:41 16.31 -13.31 C:44 14.88 -9.85 O 19.57 -8.19 O 18.67 -12.73 O 14.64 -11.58 O 16.93 -8.59 C:130 18.42 -7.40 C:206 12.43 -10.81 C:176 19.50 -11.58 C:194 13.79 -12.73 C:31 14.88 -13.31 C:80 17.31 -12.34 C:77 16.31 -9.85 C:90 13.79 -10.43 C:67 17.31 -10.81 C:62 18.67 -10.43 C:113 18.30 -8.79 26 1 -2 2 10 1 3 14 1 4 18 1 22 5 -2 25 6 -2 27 7 -2 8 19 2 9 20 2 10 18 2 11 19 1 11 21 2 12 22 1 12 23 1 13 24 1 13 25 1 28 14 -1 15 20 1 23 15 -2 16 21 1 16 25 1 24 17 -2 17 28 1 28 18 -2 19 25 1 20 27 1 21 22 1 23 26 1 24 26 1 26 27 1 27 28 1', 'C21H28O6', 376.229, 'C', 'np03_693_1', 3470, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(13504, 'Pulicanadienol', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[CH3:12][CH:11]([CH3:13])[C@@H:7]1[CH:6]=[CH:5][C@:4]([CH3:15])(O)[CH2:3][CH2:2][CH:1]=[C:10]([CH2:14]O)[CH2:9][C@H:8]1O', 'CC(C)[C@@H]1C=C[C@](C)(O)CCC=C(CO)C[C@H]1O', '[CH3:22][CH:27]([CH3:17])[C@@H:56]1[CH:120]=[CH:141][C@:74]([CH3:30])(O)[CH2:41][CH2:23][CH:134]=[C:150]([CH2:70]O)[CH2:36][C@H:69]1O', '18 18 C:12 18.47 -14.41 C:13 19.68 -12.32 C:15 13.85 -12.91 O 16.57 -6.80 O 18.47 -10.21 O 12.59 -12.32 C:6 15.92 -12.70 C:1 14.44 -8.46 C:5 15.14 -11.51 C:14 16.80 -8.20 C:2 13.13 -9.07 C:3 12.86 -10.44 C:9 15.92 -10.33 C:10 15.70 -9.07 C:11 18.47 -13.01 C:8 17.25 -10.92 C:7 17.25 -12.32 C:4 13.74 -11.51 1 15 1 2 15 1 18 3 -1 4 10 1 16 5 -1 18 6 -2 7 9 2 7 17 1 8 11 1 8 14 2 9 18 1 10 14 1 11 12 1 12 18 1 13 14 1 13 16 1 17 15 -2 16 17 1', '18 18 C 18.47 -14.41 C 19.68 -12.32 C 13.85 -12.91 O 16.57 -6.80 O 18.47 -10.21 O 12.59 -12.32 C 15.92 -12.70 C 14.44 -8.46 C 15.14 -11.51 C 16.80 -8.20 C 13.13 -9.07 C 12.86 -10.44 C 15.92 -10.33 C 15.70 -9.07 C 18.47 -13.01 C 17.25 -10.92 C 17.25 -12.32 C 13.74 -11.51 1 15 1 2 15 1 18 3 -1 4 10 1 16 5 -1 18 6 -2 7 9 2 7 17 1 8 11 1 8 14 2 9 18 1 10 14 1 11 12 1 12 18 1 13 14 1 13 16 1 17 15 -2 16 17 1', '18 18 C:22 18.47 -14.41 C:17 19.68 -12.32 C:30 13.85 -12.91 O 16.57 -6.80 O 18.47 -10.21 O 12.59 -12.32 C:120 15.92 -12.70 C:134 14.44 -8.46 C:141 15.14 -11.51 C:70 16.80 -8.20 C:23 13.13 -9.07 C:41 12.86 -10.44 C:36 15.92 -10.33 C:150 15.70 -9.07 C:27 18.47 -13.01 C:69 17.25 -10.92 C:56 17.25 -12.32 C:74 13.74 -11.51 1 15 1 2 15 1 18 3 -1 4 10 1 16 5 -1 18 6 -2 7 9 2 7 17 1 8 11 1 8 14 2 9 18 1 10 14 1 11 12 1 12 18 1 13 14 1 13 16 1 17 15 -2 16 17 1', 'C15H26O3', 254.159, 'C', 'np05_523_11', 3471, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(13523, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:15])[CH2:3][CH2:2][CH:1]=[C:10]([CH3:14])[CH2:9][C@@H:8](O[C:8001](=O)[C:8002](=[CH:8003][CH2:8004]O)[CH2:8201]O)[C@@:7]1([H])[C:11](=[CH2:13])[C:12](=O)O2', '[H][C@@]12C=C(C)CCC=C(C)C[C@@H](OC(=O)C(=CCO)CO)[C@@]1([H])C(=C)C(=O)O2', '[H][C@@:76]12[CH:127]=[C:143]([CH3:18])[CH2:39][CH2:26][CH:131]=[C:134]([CH3:19])[CH2:44][C@@H:73](O[C:166](=O)[C:132](=[CH:144][CH2:59]O)[CH2:57]O)[C@@:53]1([H])[C:137](=[CH2:121])[C:170](=O)O2', '28 29 H 13.76 -10.14 H 14.70 -10.14 C:13 16.73 -12.94 C:14 14.18 -6.55 C:15 10.17 -11.11 O 14.18 -14.81 O 17.19 -7.56 O 22.09 -6.34 O 21.40 -10.01 C:1 12.90 -8.62 C:8003 20.00 -7.56 C:5 12.57 -10.01 C:8004 21.40 -7.56 C:2 11.70 -7.80 C:8201 20.00 -10.01 C:3 10.57 -8.69 C:9 15.48 -8.62 O 17.19 -10.01 O 13.01 -12.51 C:10 14.18 -7.99 C:4 11.04 -10.01 C:11 15.37 -12.51 C:12 14.18 -13.36 C:8001 17.89 -8.77 C:8002 19.29 -8.77 C:8 15.79 -10.01 C:6 13.47 -11.11 C:7 14.91 -11.11 27 1 -1 28 2 -2 3 22 2 4 20 1 5 21 1 6 23 2 7 24 2 8 13 1 9 15 1 10 14 1 10 20 2 11 13 1 11 25 2 12 21 2 12 27 1 14 16 1 15 25 1 16 21 1 17 20 1 17 26 1 18 24 1 26 18 -1 19 23 1 19 27 1 22 23 1 22 28 1 24 25 1 26 28 1 27 28 1', '28 29 H 13.76 -10.14 H 14.70 -10.14 C 16.73 -12.94 C 14.18 -6.55 C 10.17 -11.11 O 14.18 -14.81 O 17.19 -7.56 O 22.09 -6.34 O 21.40 -10.01 C 12.90 -8.62 C 20.00 -7.56 C 12.57 -10.01 C 21.40 -7.56 C 11.70 -7.80 C 20.00 -10.01 C 10.57 -8.69 C 15.48 -8.62 O 17.19 -10.01 O 13.01 -12.51 C 14.18 -7.99 C 11.04 -10.01 C 15.37 -12.51 C 14.18 -13.36 C 17.89 -8.77 C 19.29 -8.77 C 15.79 -10.01 C 13.47 -11.11 C 14.91 -11.11 27 1 -1 28 2 -2 3 22 2 4 20 1 5 21 1 6 23 2 7 24 2 8 13 1 9 15 1 10 14 1 10 20 2 11 13 1 11 25 2 12 21 2 12 27 1 14 16 1 15 25 1 16 21 1 17 20 1 17 26 1 18 24 1 26 18 -1 19 23 1 19 27 1 22 23 1 22 28 1 24 25 1 26 28 1 27 28 1', '28 29 H 13.76 -10.14 H 14.70 -10.14 C:121 16.73 -12.94 C:19 14.18 -6.55 C:18 10.17 -11.11 O 14.18 -14.81 O 17.19 -7.56 O 22.09 -6.34 O 21.40 -10.01 C:131 12.90 -8.62 C:144 20.00 -7.56 C:127 12.57 -10.01 C:59 21.40 -7.56 C:26 11.70 -7.80 C:57 20.00 -10.01 C:39 10.57 -8.69 C:44 15.48 -8.62 O 17.19 -10.01 O 13.01 -12.51 C:134 14.18 -7.99 C:143 11.04 -10.01 C:137 15.37 -12.51 C:170 14.18 -13.36 C:166 17.89 -8.77 C:132 19.29 -8.77 C:73 15.79 -10.01 C:76 13.47 -11.11 C:53 14.91 -11.11 27 1 -1 28 2 -2 3 22 2 4 20 1 5 21 1 6 23 2 7 24 2 8 13 1 9 15 1 10 14 1 10 20 2 11 13 1 11 25 2 12 21 2 12 27 1 14 16 1 15 25 1 16 21 1 17 20 1 17 26 1 18 24 1 26 18 -1 19 23 1 19 27 1 22 23 1 22 28 1 24 25 1 26 28 1 27 28 1', 'C20H26O6', 362.226, 'C', 'ph51_79_1', 3477, '', '', '1', 47, NULL, NULL),
(13524, '', '8b-(4''-Hydroxytigloyloxy)-costunolide', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH3:15])[CH2:3][CH2:2][CH:1]=[C:10]([CH3:14])[CH2:9][C@@H:8](O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH2:8004]O)[C@@:7]1([H])[C:11](=[CH2:13])[C:12](=O)O2', '[H][C@@]12C=C(C)CCC=C(C)C[C@@H](OC(=O)C(C)=CCO)[C@@]1([H])C(=C)C(=O)O2', '[H][C@@:76]12[CH:127]=[C:143]([CH3:18])[CH2:39][CH2:26][CH:131]=[C:134]([CH3:19])[CH2:44][C@@H:72](O[C:166](=O)[C:128]([CH3:13])=[CH:142][CH2:60]O)[C@@:53]1([H])[C:137](=[CH2:121])[C:170](=O)O2', '27 28 H 13.75 -10.13 H 14.70 -10.13 C:13 16.73 -12.93 C:14 14.17 -6.55 C:15 10.16 -11.10 C:8201 20.00 -10.00 O 17.19 -7.56 O 14.17 -14.81 O 22.09 -6.34 C:8003 20.00 -7.56 C:1 12.89 -8.62 C:5 12.56 -10.00 C:8004 21.40 -7.56 C:2 11.69 -7.80 C:3 10.56 -8.69 C:9 15.48 -8.62 O 17.19 -10.00 O 13.00 -12.50 C:10 14.17 -7.99 C:4 11.03 -10.00 C:8002 19.29 -8.77 C:11 15.37 -12.50 C:8001 17.89 -8.77 C:12 14.17 -13.35 C:8 15.79 -10.00 C:6 13.46 -11.10 C:7 14.91 -11.10 26 1 -1 27 2 -2 3 22 2 4 19 1 5 20 1 6 21 1 7 23 2 8 24 2 9 13 1 10 13 1 10 21 2 11 14 1 11 19 2 12 20 2 12 26 1 14 15 1 15 20 1 16 19 1 16 25 1 17 23 1 25 17 -1 18 24 1 18 26 1 21 23 1 22 24 1 22 27 1 25 27 1 26 27 1', '27 28 H 13.75 -10.13 H 14.70 -10.13 C 16.73 -12.93 C 14.17 -6.55 C 10.16 -11.10 C 20.00 -10.00 O 17.19 -7.56 O 14.17 -14.81 O 22.09 -6.34 C 20.00 -7.56 C 12.89 -8.62 C 12.56 -10.00 C 21.40 -7.56 C 11.69 -7.80 C 10.56 -8.69 C 15.48 -8.62 O 17.19 -10.00 O 13.00 -12.50 C 14.17 -7.99 C 11.03 -10.00 C 19.29 -8.77 C 15.37 -12.50 C 17.89 -8.77 C 14.17 -13.35 C 15.79 -10.00 C 13.46 -11.10 C 14.91 -11.10 26 1 -1 27 2 -2 3 22 2 4 19 1 5 20 1 6 21 1 7 23 2 8 24 2 9 13 1 10 13 1 10 21 2 11 14 1 11 19 2 12 20 2 12 26 1 14 15 1 15 20 1 16 19 1 16 25 1 17 23 1 25 17 -1 18 24 1 18 26 1 21 23 1 22 24 1 22 27 1 25 27 1 26 27 1', '27 28 H 13.75 -10.13 H 14.70 -10.13 C:121 16.73 -12.93 C:19 14.17 -6.55 C:18 10.16 -11.10 C:13 20.00 -10.00 O 17.19 -7.56 O 14.17 -14.81 O 22.09 -6.34 C:142 20.00 -7.56 C:131 12.89 -8.62 C:127 12.56 -10.00 C:60 21.40 -7.56 C:26 11.69 -7.80 C:39 10.56 -8.69 C:44 15.48 -8.62 O 17.19 -10.00 O 13.00 -12.50 C:134 14.17 -7.99 C:143 11.03 -10.00 C:128 19.29 -8.77 C:137 15.37 -12.50 C:166 17.89 -8.77 C:170 14.17 -13.35 C:72 15.79 -10.00 C:76 13.46 -11.10 C:53 14.91 -11.10 26 1 -1 27 2 -2 3 22 2 4 19 1 5 20 1 6 21 1 7 23 2 8 24 2 9 13 1 10 13 1 10 21 2 11 14 1 11 19 2 12 20 2 12 26 1 14 15 1 15 20 1 16 19 1 16 25 1 17 23 1 25 17 -1 18 24 1 18 26 1 21 23 1 22 24 1 22 27 1 25 27 1 26 27 1', 'C20H26O5', 346.227, 'C', 'ph51_79_3', 3477, '', '', '1', 47, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(13541, 'Phanginin B', '', 'Terpenoids', 'Diterpenoids', 'Vouacapanes', '[H][C@@:8]35[CH2:7][CH2:6][C@:5]1([H])[C@:10]2([CH2:1][CH2:2][CH2:3][C@:4]1([C:18](=O)O[CH3:18001])[C@@H:19](O)O[CH2:20]2)[C@@:9]3([H])[CH2:11][c:12]4o[cH:16][cH:15][c:13]4[C@@H:14]5[CH3:17]', '[H][C@@]35CC[C@]1([H])[C@]2(CCC[C@]1(C(=O)OC)[C@@H](O)OC2)[C@@]3([H])Cc4occc4[C@@H]5C', '[H][C@@:37]35[CH2:31][CH2:23][C@:44]1([H])[C@:36]2([CH2:38][CH2:21][CH2:37][C@:49]1([C:175](=O)O[CH3:52])[C@@H:95](O)O[CH2:64]2)[C@@:42]3([H])[CH2:23][c:149]4o[cH:141][cH:110][c:122]4[C@@H:32]5[CH3:17]', '29 33 H 18.99 -9.87 H 16.61 -13.19 H 17.79 -11.11 C:18001 16.94 -16.26 C:17 21.33 -10.85 O 17.70 -13.54 O 13.13 -13.27 C:16 20.60 -6.62 C:15 21.17 -7.87 C:2 14.24 -10.85 C:1 15.40 -10.16 C:3 14.24 -12.23 C:7 18.99 -12.23 C:6 17.79 -12.93 C:20 16.61 -9.48 C:11 17.79 -8.78 O 15.97 -15.26 O 15.62 -11.58 O 19.24 -6.78 C:18 16.35 -13.91 C:12 18.99 -8.12 C:13 20.14 -8.78 C:14 20.14 -10.16 C:19 14.42 -13.81 C:8 18.99 -10.85 C:5 16.61 -12.23 C:9 17.79 -10.16 C:10 16.61 -10.85 C:4 15.40 -12.93 25 1 -1 26 2 -2 27 3 -2 4 17 1 23 5 -2 6 20 2 24 7 -1 8 9 2 8 19 1 9 22 1 10 11 1 10 12 1 11 28 1 12 29 1 13 14 1 13 25 1 14 26 1 15 18 1 28 15 -1 16 21 1 16 27 1 17 20 1 18 24 1 19 21 1 29 20 -2 21 22 2 22 23 1 23 25 1 24 29 1 25 27 1 26 28 1 26 29 1 27 28 1', '29 33 H 18.99 -9.87 H 16.61 -13.19 H 17.79 -11.11 C 16.94 -16.26 C 21.33 -10.85 O 17.70 -13.54 O 13.13 -13.27 C 20.60 -6.62 C 21.17 -7.87 C 14.24 -10.85 C 15.40 -10.16 C 14.24 -12.23 C 18.99 -12.23 C 17.79 -12.93 C 16.61 -9.48 C 17.79 -8.78 O 15.97 -15.26 O 15.62 -11.58 O 19.24 -6.78 C 16.35 -13.91 C 18.99 -8.12 C 20.14 -8.78 C 20.14 -10.16 C 14.42 -13.81 C 18.99 -10.85 C 16.61 -12.23 C 17.79 -10.16 C 16.61 -10.85 C 15.40 -12.93 25 1 -1 26 2 -2 27 3 -2 4 17 1 23 5 -2 6 20 2 24 7 -1 8 9 2 8 19 1 9 22 1 10 11 1 10 12 1 11 28 1 12 29 1 13 14 1 13 25 1 14 26 1 15 18 1 28 15 -1 16 21 1 16 27 1 17 20 1 18 24 1 19 21 1 29 20 -2 21 22 2 22 23 1 23 25 1 24 29 1 25 27 1 26 28 1 26 29 1 27 28 1', '29 33 H 18.99 -9.87 H 16.61 -13.19 H 17.79 -11.11 C:52 16.94 -16.26 C:17 21.33 -10.85 O 17.70 -13.54 O 13.13 -13.27 C:141 20.60 -6.62 C:110 21.17 -7.87 C:21 14.24 -10.85 C:38 15.40 -10.16 C:37 14.24 -12.23 C:31 18.99 -12.23 C:23 17.79 -12.93 C:64 16.61 -9.48 C:23 17.79 -8.78 O 15.97 -15.26 O 15.62 -11.58 O 19.24 -6.78 C:175 16.35 -13.91 C:149 18.99 -8.12 C:122 20.14 -8.78 C:32 20.14 -10.16 C:95 14.42 -13.81 C:37 18.99 -10.85 C:44 16.61 -12.23 C:42 17.79 -10.16 C:36 16.61 -10.85 C:49 15.40 -12.93 25 1 -1 26 2 -2 27 3 -2 4 17 1 23 5 -2 6 20 2 24 7 -1 8 9 2 8 19 1 9 22 1 10 11 1 10 12 1 11 28 1 12 29 1 13 14 1 13 25 1 14 26 1 15 18 1 28 15 -1 16 21 1 16 27 1 17 20 1 18 24 1 19 21 1 29 20 -2 21 22 2 22 23 1 23 25 1 24 29 1 25 27 1 26 28 1 26 29 1 27 28 1', 'C21H28O5', 360.246, 'C', 'ph08_1242_2', 3481, '', '', '1', 1, NULL, NULL),
(13542, 'Phanginin C', '', 'Terpenoids', 'Diterpenoids', 'Vouacapanes', '[H][C@@:8]35[CH2:7][CH2:6][C@@:5]1([H])[C@:4]2([C:18](=O)O[CH3:18001])[CH2:3][CH2:2][CH2:1][C@:10]1([C@@H:20](O[CH3:20001])O[CH2:19]2)[C@@:9]3([H])[CH2:11][c:12]4o[cH:16][cH:15][c:13]4[C@@H:14]5[CH3:17]', '[H][C@@]35CC[C@@]1([H])[C@]2(C(=O)OC)CCC[C@]1([C@@H](OC)OC2)[C@@]3([H])Cc4occc4[C@@H]5C', '[H][C@@:36]35[CH2:30][CH2:23][C@@:48]1([H])[C@:49]2([C:177](=O)O[CH3:52])[CH2:38][CH2:21][CH2:29][C@:35]1([C@@H:101](O[CH3:57])O[CH2:67]2)[C@@:41]3([H])[CH2:23][c:149]4o[cH:141][cH:110][c:122]4[C@@H:32]5[CH3:17]', '30 34 H 18.43 -9.87 H 16.05 -13.19 H 17.23 -11.11 C:18001 16.38 -16.26 C:20001 14.98 -7.18 C:17 20.77 -10.85 O 17.14 -13.54 C:16 20.04 -6.62 C:15 20.61 -7.87 C:2 13.68 -10.85 C:3 13.68 -12.23 C:7 18.43 -12.23 C:6 17.23 -12.93 C:1 14.84 -10.16 C:19 13.86 -13.81 C:11 17.23 -8.78 O 15.41 -15.26 O 14.98 -8.58 O 15.06 -11.58 O 18.68 -6.78 C:18 15.79 -13.91 C:12 18.43 -8.12 C:13 19.58 -8.78 C:14 19.58 -10.16 C:20 16.05 -9.48 C:8 18.43 -10.85 C:5 16.05 -12.23 C:9 17.23 -10.16 C:4 14.84 -12.93 C:10 16.05 -10.85 26 1 -1 27 2 -2 28 3 -2 4 17 1 5 18 1 24 6 -2 7 21 2 8 9 2 8 20 1 9 23 1 10 11 1 10 14 1 11 29 1 12 13 1 12 26 1 13 27 1 14 30 1 15 19 1 29 15 -1 16 22 1 16 28 1 17 21 1 25 18 -2 19 25 1 20 22 1 29 21 -2 22 23 2 23 24 1 24 26 1 30 25 -1 26 28 1 27 29 1 27 30 1 28 30 1', '30 34 H 18.43 -9.87 H 16.05 -13.19 H 17.23 -11.11 C 16.38 -16.26 C 14.98 -7.18 C 20.77 -10.85 O 17.14 -13.54 C 20.04 -6.62 C 20.61 -7.87 C 13.68 -10.85 C 13.68 -12.23 C 18.43 -12.23 C 17.23 -12.93 C 14.84 -10.16 C 13.86 -13.81 C 17.23 -8.78 O 15.41 -15.26 O 14.98 -8.58 O 15.06 -11.58 O 18.68 -6.78 C 15.79 -13.91 C 18.43 -8.12 C 19.58 -8.78 C 19.58 -10.16 C 16.05 -9.48 C 18.43 -10.85 C 16.05 -12.23 C 17.23 -10.16 C 14.84 -12.93 C 16.05 -10.85 26 1 -1 27 2 -2 28 3 -2 4 17 1 5 18 1 24 6 -2 7 21 2 8 9 2 8 20 1 9 23 1 10 11 1 10 14 1 11 29 1 12 13 1 12 26 1 13 27 1 14 30 1 15 19 1 29 15 -1 16 22 1 16 28 1 17 21 1 25 18 -2 19 25 1 20 22 1 29 21 -2 22 23 2 23 24 1 24 26 1 30 25 -1 26 28 1 27 29 1 27 30 1 28 30 1', '30 34 H 18.43 -9.87 H 16.05 -13.19 H 17.23 -11.11 C:52 16.38 -16.26 C:57 14.98 -7.18 C:17 20.77 -10.85 O 17.14 -13.54 C:141 20.04 -6.62 C:110 20.61 -7.87 C:21 13.68 -10.85 C:38 13.68 -12.23 C:30 18.43 -12.23 C:23 17.23 -12.93 C:29 14.84 -10.16 C:67 13.86 -13.81 C:23 17.23 -8.78 O 15.41 -15.26 O 14.98 -8.58 O 15.06 -11.58 O 18.68 -6.78 C:177 15.79 -13.91 C:149 18.43 -8.12 C:122 19.58 -8.78 C:32 19.58 -10.16 C:101 16.05 -9.48 C:36 18.43 -10.85 C:48 16.05 -12.23 C:41 17.23 -10.16 C:49 14.84 -12.93 C:35 16.05 -10.85 26 1 -1 27 2 -2 28 3 -2 4 17 1 5 18 1 24 6 -2 7 21 2 8 9 2 8 20 1 9 23 1 10 11 1 10 14 1 11 29 1 12 13 1 12 26 1 13 27 1 14 30 1 15 19 1 29 15 -1 16 22 1 16 28 1 17 21 1 25 18 -2 19 25 1 20 22 1 29 21 -2 22 23 2 23 24 1 24 26 1 30 25 -1 26 28 1 27 29 1 27 30 1 28 30 1', 'C22H30O5', 374.256, 'C', 'ph08_1242_3', 3481, '', '', '1', 1, NULL, NULL),
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(13556, '3β-Acetyl-nor-erythrophlamide', '', 'Terpenoids', 'Diterpenoids', 'Cassanes', '[H][C@:9]12[CH2:11][CH2:12][C:13](=[CH:15][C:16](=O)N([CH3:16003])[CH2:16001][CH2:16002]O)[C@H:14]([CH3:17])[C@:8]1([H])[C:7](=O)[CH2:6][C@:5]3([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]3([CH3:18])[C:19](=O)O[CH3:19001]', '[H][C@]12CCC(=CC(=O)N(C)CCO)[C@H](C)[C@]1([H])C(=O)C[C@]3([H])[C@]2(C)CC[C@H](OC(C)=O)[C@]3(C)C(=O)OC', '[H][C@:47]12[CH2:27][CH2:25][C:157](=[CH:115][C:170](=O)N([CH3:37])[CH2:51][CH2:62]O)[C@H:39]([CH3:15])[C@:53]1([H])[C:209](=O)[CH2:40][C@:52]3([H])[C@:36]2([CH3:12])[CH2:37][CH2:24][C@H:79](O[C:171]([CH3:21])=O)[C@:48]3([CH3:24])[C:174](=O)O[CH3:52]', '37 39 H 16.68 -12.15 H 15.40 -14.29 H 17.96 -10.86 C:19001 12.34 -17.39 C:3002 9.21 -12.86 C:17 20.47 -11.92 C:16003 21.69 -5.50 C:20 15.40 -10.47 C:18 15.11 -15.16 O 11.02 -11.25 O 19.26 -6.89 O 19.18 -14.04 O 11.75 -14.63 O 25.33 -7.60 C:15 20.47 -9.01 C:16002 24.12 -6.89 C:12 17.96 -9.01 C:2 12.88 -11.92 C:16001 22.91 -7.60 C:11 16.68 -9.72 C:1 14.13 -11.17 C:6 16.68 -14.10 O 13.38 -16.44 O 11.50 -13.64 C:3001 10.58 -12.58 C:16 20.47 -7.60 C:7 17.96 -13.37 C:19 13.10 -15.05 C:13 19.18 -9.72 C:14 19.18 -11.17 C:3 12.88 -13.37 N 21.69 -6.89 C:9 16.68 -11.17 C:5 15.40 -13.37 C:8 17.96 -11.92 C:10 15.40 -11.92 C:4 14.13 -14.10 33 1 -2 34 2 -2 35 3 -1 4 23 1 5 25 1 30 6 -2 7 32 1 36 8 -1 37 9 -2 10 25 2 11 26 2 12 27 2 13 28 2 14 16 1 15 26 1 15 29 2 16 19 1 17 20 1 17 29 1 18 21 1 18 31 1 19 32 1 20 33 1 21 36 1 22 27 1 22 34 1 23 28 1 24 25 1 31 24 -1 26 32 1 27 35 1 37 28 -1 29 30 1 30 35 1 31 37 1 33 35 1 33 36 1 34 36 1 34 37 1', '37 39 H 16.68 -12.15 H 15.40 -14.29 H 17.96 -10.86 C 12.34 -17.39 C 9.21 -12.86 C 20.47 -11.92 C 21.69 -5.50 C 15.40 -10.47 C 15.11 -15.16 O 11.02 -11.25 O 19.26 -6.89 O 19.18 -14.04 O 11.75 -14.63 O 25.33 -7.60 C 20.47 -9.01 C 24.12 -6.89 C 17.96 -9.01 C 12.88 -11.92 C 22.91 -7.60 C 16.68 -9.72 C 14.13 -11.17 C 16.68 -14.10 O 13.38 -16.44 O 11.50 -13.64 C 10.58 -12.58 C 20.47 -7.60 C 17.96 -13.37 C 13.10 -15.05 C 19.18 -9.72 C 19.18 -11.17 C 12.88 -13.37 N 21.69 -6.89 C 16.68 -11.17 C 15.40 -13.37 C 17.96 -11.92 C 15.40 -11.92 C 14.13 -14.10 33 1 -2 34 2 -2 35 3 -1 4 23 1 5 25 1 30 6 -2 7 32 1 36 8 -1 37 9 -2 10 25 2 11 26 2 12 27 2 13 28 2 14 16 1 15 26 1 15 29 2 16 19 1 17 20 1 17 29 1 18 21 1 18 31 1 19 32 1 20 33 1 21 36 1 22 27 1 22 34 1 23 28 1 24 25 1 31 24 -1 26 32 1 27 35 1 37 28 -1 29 30 1 30 35 1 31 37 1 33 35 1 33 36 1 34 36 1 34 37 1', '37 39 H 16.68 -12.15 H 15.40 -14.29 H 17.96 -10.86 C:52 12.34 -17.39 C:21 9.21 -12.86 C:15 20.47 -11.92 C:37 21.69 -5.50 C:12 15.40 -10.47 C:24 15.11 -15.16 O 11.02 -11.25 O 19.26 -6.89 O 19.18 -14.04 O 11.75 -14.63 O 25.33 -7.60 C:115 20.47 -9.01 C:62 24.12 -6.89 C:25 17.96 -9.01 C:24 12.88 -11.92 C:51 22.91 -7.60 C:27 16.68 -9.72 C:37 14.13 -11.17 C:40 16.68 -14.10 O 13.38 -16.44 O 11.50 -13.64 C:171 10.58 -12.58 C:170 20.47 -7.60 C:209 17.96 -13.37 C:174 13.10 -15.05 C:157 19.18 -9.72 C:39 19.18 -11.17 C:79 12.88 -13.37 N 21.69 -6.89 C:47 16.68 -11.17 C:52 15.40 -13.37 C:53 17.96 -11.92 C:36 15.40 -11.92 C:48 14.13 -14.10 33 1 -2 34 2 -2 35 3 -1 4 23 1 5 25 1 30 6 -2 7 32 1 36 8 -1 37 9 -2 10 25 2 11 26 2 12 27 2 13 28 2 14 16 1 15 26 1 15 29 2 16 19 1 17 20 1 17 29 1 18 21 1 18 31 1 19 32 1 20 33 1 21 36 1 22 27 1 22 34 1 23 28 1 24 25 1 31 24 -1 26 32 1 27 35 1 37 28 -1 29 30 1 30 35 1 31 37 1 33 35 1 33 36 1 34 36 1 34 37 1', 'C26H39NO7', 477.305, 'C', 'pm06_442_6', 3482, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(13573, 'Morintrifolin A', '', 'Aromatics', 'Benzophenones', '', 'O=[C:2001](O[CH2:2002][CH2:2003]O)[c:2]1[cH:3][c:4](O)[c:5]([CH2:5001]O)[cH:6][c:1]1[C:107](=O)[c:101]2[cH:106][cH:105][cH:104][cH:103][c:102]2O', 'O=C(OCCO)c1cc(O)c(CO)cc1C(=O)c2ccccc2O', 'O=[C:167](O[CH2:68][CH2:61]O)[c:132]1[cH:117][c:158](O)[c:134]([CH2:60]O)[cH:128][c:131]1[C:205](=O)[c:122]2[cH:134][cH:120][cH:137][cH:119][c:164]2O', '24 25 O 16.65 -10.00 O 17.88 -9.29 O 11.77 -11.50 O 21.57 -15.59 O 19.17 -7.23 O 19.17 -15.59 C:104 22.75 -7.90 C:105 22.75 -9.29 C:103 21.57 -7.23 C:106 21.57 -10.00 C:3 17.88 -13.51 C:6 20.33 -12.10 C:2003 12.99 -12.18 C:5001 21.57 -14.19 C:2002 14.20 -11.50 O 15.44 -12.14 C:2001 16.65 -11.42 C:107 19.17 -10.00 C:102 20.33 -7.90 C:4 19.17 -14.19 C:5 20.33 -13.51 C:101 20.33 -9.29 C:2 17.88 -12.10 C:1 19.17 -11.42 1 17 2 2 18 2 3 13 1 4 14 1 5 19 1 6 20 1 7 8 2 7 9 1 8 10 1 9 19 2 10 22 2 11 20 1 11 23 2 12 21 1 12 24 2 13 15 1 14 21 1 15 16 1 16 17 1 17 23 1 18 22 1 18 24 1 19 22 1 20 21 2 23 24 1', '24 25 O 16.65 -10.00 O 17.88 -9.29 O 11.77 -11.50 O 21.57 -15.59 O 19.17 -7.23 O 19.17 -15.59 C 22.75 -7.90 C 22.75 -9.29 C 21.57 -7.23 C 21.57 -10.00 C 17.88 -13.51 C 20.33 -12.10 C 12.99 -12.18 C 21.57 -14.19 C 14.20 -11.50 O 15.44 -12.14 C 16.65 -11.42 C 19.17 -10.00 C 20.33 -7.90 C 19.17 -14.19 C 20.33 -13.51 C 20.33 -9.29 C 17.88 -12.10 C 19.17 -11.42 1 17 2 2 18 2 3 13 1 4 14 1 5 19 1 6 20 1 7 8 2 7 9 1 8 10 1 9 19 2 10 22 2 11 20 1 11 23 2 12 21 1 12 24 2 13 15 1 14 21 1 15 16 1 16 17 1 17 23 1 18 22 1 18 24 1 19 22 1 20 21 2 23 24 1', '24 25 O 16.65 -10.00 O 17.88 -9.29 O 11.77 -11.50 O 21.57 -15.59 O 19.17 -7.23 O 19.17 -15.59 C:137 22.75 -7.90 C:120 22.75 -9.29 C:119 21.57 -7.23 C:134 21.57 -10.00 C:117 17.88 -13.51 C:128 20.33 -12.10 C:61 12.99 -12.18 C:60 21.57 -14.19 C:68 14.20 -11.50 O 15.44 -12.14 C:167 16.65 -11.42 C:205 19.17 -10.00 C:164 20.33 -7.90 C:158 19.17 -14.19 C:134 20.33 -13.51 C:122 20.33 -9.29 C:132 17.88 -12.10 C:131 19.17 -11.42 1 17 2 2 18 2 3 13 1 4 14 1 5 19 1 6 20 1 7 8 2 7 9 1 8 10 1 9 19 2 10 22 2 11 20 1 11 23 2 12 21 1 12 24 2 13 15 1 14 21 1 15 16 1 16 17 1 17 23 1 18 22 1 18 24 1 19 22 1 20 21 2 23 24 1', 'C17H16O7', 332.178, 'M', 'np07_2049_1', 3487, '', '', '1', 47, NULL, NULL),
(13574, 'Morintrifolin B', '', 'Aromatics', 'Benzophenones', '', '[CH3:103001]O[c:103]2[c:104](O)[cH:105][cH:106][c:101]([C:107](=O)[c:1]1[c:6](O)[c:5]([CH3:5001])[cH:4][cH:3][c:2]1[C:2001](=O)O[CH2:2002][CH2:2003]O)[c:102]2O', 'COc2c(O)ccc(C(=O)c1c(O)c(C)ccc1C(=O)OCCO)c2O', '[CH3:61]O[c:136]2[c:159](O)[cH:109][cH:130][c:117]([C:203](=O)[c:130]1[c:154](O)[c:133]([CH3:17])[cH:133][cH:123][c:128]1[C:167](=O)O[CH2:68][CH2:61]O)[c:158]2O', '26 27 C:103001 19.71 -6.92 C:5001 20.94 -15.97 O 16.03 -11.78 O 17.26 -11.06 O 11.15 -13.28 O 23.32 -8.95 O 20.88 -13.13 O 18.55 -9.01 C:4 18.55 -15.97 C:105 22.12 -11.06 C:3 17.26 -15.29 C:106 20.94 -11.78 C:2003 12.37 -13.96 C:2002 13.58 -13.28 O 20.94 -7.62 O 14.81 -13.96 C:2001 16.03 -13.20 C:107 18.55 -11.78 C:5 19.71 -15.29 C:104 22.12 -9.68 C:6 19.71 -13.88 C:102 19.71 -9.68 C:101 19.71 -11.06 C:2 17.26 -13.88 C:103 20.94 -9.01 C:1 18.55 -13.20 1 15 1 2 19 1 3 17 2 4 18 2 5 13 1 6 20 1 7 21 1 8 22 1 9 11 1 9 19 2 10 12 1 10 20 2 11 24 2 12 23 2 13 14 1 14 16 1 15 25 1 16 17 1 17 24 1 18 23 1 18 26 1 19 21 1 20 25 1 21 26 2 22 23 1 22 25 2 24 26 1', '26 27 C 19.71 -6.92 C 20.94 -15.97 O 16.03 -11.78 O 17.26 -11.06 O 11.15 -13.28 O 23.32 -8.95 O 20.88 -13.13 O 18.55 -9.01 C 18.55 -15.97 C 22.12 -11.06 C 17.26 -15.29 C 20.94 -11.78 C 12.37 -13.96 C 13.58 -13.28 O 20.94 -7.62 O 14.81 -13.96 C 16.03 -13.20 C 18.55 -11.78 C 19.71 -15.29 C 22.12 -9.68 C 19.71 -13.88 C 19.71 -9.68 C 19.71 -11.06 C 17.26 -13.88 C 20.94 -9.01 C 18.55 -13.20 1 15 1 2 19 1 3 17 2 4 18 2 5 13 1 6 20 1 7 21 1 8 22 1 9 11 1 9 19 2 10 12 1 10 20 2 11 24 2 12 23 2 13 14 1 14 16 1 15 25 1 16 17 1 17 24 1 18 23 1 18 26 1 19 21 1 20 25 1 21 26 2 22 23 1 22 25 2 24 26 1', '26 27 C:61 19.71 -6.92 C:17 20.94 -15.97 O 16.03 -11.78 O 17.26 -11.06 O 11.15 -13.28 O 23.32 -8.95 O 20.88 -13.13 O 18.55 -9.01 C:133 18.55 -15.97 C:109 22.12 -11.06 C:123 17.26 -15.29 C:130 20.94 -11.78 C:61 12.37 -13.96 C:68 13.58 -13.28 O 20.94 -7.62 O 14.81 -13.96 C:167 16.03 -13.20 C:203 18.55 -11.78 C:133 19.71 -15.29 C:159 22.12 -9.68 C:154 19.71 -13.88 C:158 19.71 -9.68 C:117 19.71 -11.06 C:128 17.26 -13.88 C:136 20.94 -9.01 C:130 18.55 -13.20 1 15 1 2 19 1 3 17 2 4 18 2 5 13 1 6 20 1 7 21 1 8 22 1 9 11 1 9 19 2 10 12 1 10 20 2 11 24 2 12 23 2 13 14 1 14 16 1 15 25 1 16 17 1 17 24 1 18 23 1 18 26 1 19 21 1 20 25 1 21 26 2 22 23 1 22 25 2 24 26 1', 'C18H18O8', 362.188, 'M', 'np07_2049_2', 3487, '', '', '1', 47, NULL, NULL),
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(13578, 'Dimethyl weddellianone A', '2-Benzoyl-3,5-dimethoxy-4,6-bis(3-methylbut-2-enyl)-4-[5-methyl-2-(1-methylvinyl)hexa-4-enyl]cyclohexa-2,5-dien-one', 'Aromatics', 'Benzophenones', '', '[CH2:209]=[C:208]([CH3:210])[CH:202]([CH2:203][CH:204]=[C:205]([CH3:207])[CH3:206])[CH2:201][C:3]2([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])[C:4](O[CH3:4001])=[C:5]([CH2:401][CH:402]=[C:403]([CH3:405])[CH3:404])[C:6](=O)[C:1]([C:107](=O)[c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)=[C:2]2O[CH3:2001]', 'C=C(C)C(CC=C(C)C)CC2(CC=C(C)C)C(OC)=C(CC=C(C)C)C(=O)C(C(=O)c1ccccc1)=C2OC', '[CH2:113]=[C:147]([CH3:18])[CH:44]([CH2:34][CH:123]=[C:132]([CH3:18])[CH3:26])[CH2:40][C:53]2([CH2:38][CH:119]=[C:135]([CH3:18])[CH3:26])[C:170](O[CH3:62])=[C:123]([CH2:23][CH:123]=[C:132]([CH3:25])[CH3:18])[C:188](=O)[C:123]([C:197](=O)[c:139]1[cH:129][cH:129][cH:133][cH:129][cH:129]1)=[C:170]2O[CH3:59]', '39 40 C:209 12.10 -9.66 C:4001 18.83 -14.85 C:2001 16.10 -8.42 C:405 21.21 -16.32 C:404 22.40 -14.18 C:207 16.32 -7.22 C:206 14.21 -6.01 C:305 14.12 -15.71 C:304 16.20 -17.00 C:210 12.10 -12.09 O 19.99 -10.03 O 16.32 -7.89 C:402 19.99 -14.18 C:204 14.21 -8.42 C:302 16.27 -14.56 C:104 21.21 -6.53 C:105 21.21 -7.89 C:103 19.99 -5.81 C:106 19.99 -8.60 C:102 18.75 -6.53 C:401 19.99 -12.79 C:203 14.90 -9.66 C:301 15.59 -13.33 C:201 14.90 -12.09 O 17.58 -14.18 O 15.59 -9.76 C:403 21.21 -14.92 C:205 14.90 -7.22 C:303 15.52 -15.71 C:208 12.80 -10.88 C:6 18.75 -10.75 C:107 17.58 -8.60 C:5 18.75 -12.09 C:1 17.58 -10.03 C:4 17.58 -12.79 C:2 16.32 -10.75 C:101 18.75 -7.89 C:202 14.21 -10.88 C:3 16.27 -12.09 1 30 2 2 25 1 3 26 1 4 27 1 5 27 1 6 28 1 7 28 1 8 29 1 9 29 1 10 30 1 11 31 2 12 32 2 13 21 1 13 27 2 14 22 1 14 28 2 15 23 1 15 29 2 16 17 2 16 18 1 17 19 1 18 20 2 19 37 2 20 37 1 21 33 1 22 38 1 23 39 1 24 38 1 24 39 1 25 35 1 26 36 1 30 38 1 31 33 1 31 34 1 32 34 1 32 37 1 33 35 2 34 36 2 35 39 1 36 39 1', '39 40 C 12.10 -9.66 C 18.83 -14.85 C 16.10 -8.42 C 21.21 -16.32 C 22.40 -14.18 C 16.32 -7.22 C 14.21 -6.01 C 14.12 -15.71 C 16.20 -17.00 C 12.10 -12.09 O 19.99 -10.03 O 16.32 -7.89 C 19.99 -14.18 C 14.21 -8.42 C 16.27 -14.56 C 21.21 -6.53 C 21.21 -7.89 C 19.99 -5.81 C 19.99 -8.60 C 18.75 -6.53 C 19.99 -12.79 C 14.90 -9.66 C 15.59 -13.33 C 14.90 -12.09 O 17.58 -14.18 O 15.59 -9.76 C 21.21 -14.92 C 14.90 -7.22 C 15.52 -15.71 C 12.80 -10.88 C 18.75 -10.75 C 17.58 -8.60 C 18.75 -12.09 C 17.58 -10.03 C 17.58 -12.79 C 16.32 -10.75 C 18.75 -7.89 C 14.21 -10.88 C 16.27 -12.09 1 30 2 2 25 1 3 26 1 4 27 1 5 27 1 6 28 1 7 28 1 8 29 1 9 29 1 10 30 1 11 31 2 12 32 2 13 21 1 13 27 2 14 22 1 14 28 2 15 23 1 15 29 2 16 17 2 16 18 1 17 19 1 18 20 2 19 37 2 20 37 1 21 33 1 22 38 1 23 39 1 24 38 1 24 39 1 25 35 1 26 36 1 30 38 1 31 33 1 31 34 1 32 34 1 32 37 1 33 35 2 34 36 2 35 39 1 36 39 1', '39 40 C:113 12.10 -9.66 C:62 18.83 -14.85 C:59 16.10 -8.42 C:25 21.21 -16.32 C:18 22.40 -14.18 C:18 16.32 -7.22 C:26 14.21 -6.01 C:18 14.12 -15.71 C:26 16.20 -17.00 C:18 12.10 -12.09 O 19.99 -10.03 O 16.32 -7.89 C:123 19.99 -14.18 C:123 14.21 -8.42 C:119 16.27 -14.56 C:133 21.21 -6.53 C:129 21.21 -7.89 C:129 19.99 -5.81 C:129 19.99 -8.60 C:129 18.75 -6.53 C:23 19.99 -12.79 C:34 14.90 -9.66 C:38 15.59 -13.33 C:40 14.90 -12.09 O 17.58 -14.18 O 15.59 -9.76 C:132 21.21 -14.92 C:132 14.90 -7.22 C:135 15.52 -15.71 C:147 12.80 -10.88 C:188 18.75 -10.75 C:197 17.58 -8.60 C:123 18.75 -12.09 C:123 17.58 -10.03 C:170 17.58 -12.79 C:170 16.32 -10.75 C:139 18.75 -7.89 C:44 14.21 -10.88 C:53 16.27 -12.09 1 30 2 2 25 1 3 26 1 4 27 1 5 27 1 6 28 1 7 28 1 8 29 1 9 29 1 10 30 1 11 31 2 12 32 2 13 21 1 13 27 2 14 22 1 14 28 2 15 23 1 15 29 2 16 17 2 16 18 1 17 19 1 18 20 2 19 37 2 20 37 1 21 33 1 22 38 1 23 39 1 24 38 1 24 39 1 25 35 1 26 36 1 30 38 1 31 33 1 31 34 1 32 34 1 32 37 1 33 35 2 34 36 2 35 39 1 36 39 1', 'C35H46O4', 530.372, 'C', 'ph55_755_3a', 3490, '', '', '1', 47, NULL, NULL),
(13579, 'Dimethyl weddellianone A', '4-Benzoyl-3,5-dimethoxy-2,6-bis(3-methylbut-2-enyl)-6-[5-methyl-2-(1-methylvinyl)hexa-4-enyl]cyclohexa-2,4-dien-1-one', 'Aromatics', 'Benzophenones', '', '[CH2:209]=[C:208]([CH3:210])[CH:202]([CH2:203][CH:204]=[C:205]([CH3:206])[CH3:207])[CH2:201][C:3]2([CH2:301][CH:302]=[C:303]([CH3:304])[CH3:305])[C:4](=O)[C:5]([CH2:401][CH:402]=[C:403]([CH3:404])[CH3:405])=[C:6](O[CH3:6001])[C:1]([C:107](=O)[c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)=[C:2]2O[CH3:2001]', 'C=C(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(OC)C(C(=O)c1ccccc1)=C2OC', '[CH2:112]=[C:148]([CH3:18])[CH:45]([CH2:33][CH:123]=[C:132]([CH3:26])[CH3:18])[CH2:43][C:58]2([CH2:43][CH:119]=[C:135]([CH3:18])[CH3:26])[C:202](=O)[C:120]([CH2:22][CH:122]=[C:132]([CH3:25])[CH3:18])=[C:170](O[CH3:61])[C:120]([C:196](=O)[c:139]1[cH:129][cH:129][cH:134][cH:129][cH:129]1)=[C:167]2O[CH3:59]', '39 40 C:209 12.12 -9.67 C:6001 21.23 -10.77 C:2001 16.10 -8.43 C:404 22.42 -14.20 C:405 21.23 -16.32 C:206 14.23 -6.02 C:207 16.27 -7.23 C:304 16.20 -17.00 C:305 14.14 -15.72 C:210 12.12 -12.11 O 16.27 -7.90 O 17.59 -14.20 C:402 20.01 -14.20 C:204 14.23 -8.43 C:302 16.27 -14.58 C:104 21.23 -6.54 C:103 20.01 -5.82 C:105 21.23 -7.90 C:102 18.77 -6.54 C:106 20.01 -8.61 C:401 20.01 -12.81 C:203 14.92 -9.67 C:301 15.60 -13.35 C:201 14.92 -12.11 O 20.01 -10.04 O 15.60 -9.77 C:403 21.23 -14.94 C:205 14.92 -7.23 C:303 15.53 -15.72 C:208 12.82 -10.90 C:107 17.59 -8.61 C:4 17.59 -12.81 C:5 18.77 -12.11 C:6 18.77 -10.77 C:1 17.59 -10.04 C:2 16.27 -10.77 C:101 18.77 -7.90 C:202 14.23 -10.90 C:3 16.27 -12.11 1 30 2 2 25 1 3 26 1 4 27 1 5 27 1 6 28 1 7 28 1 8 29 1 9 29 1 10 30 1 11 31 2 12 32 2 13 21 1 13 27 2 14 22 1 14 28 2 15 23 1 15 29 2 16 17 1 16 18 2 17 19 2 18 20 1 19 37 1 20 37 2 21 33 1 22 38 1 23 39 1 24 38 1 24 39 1 25 34 1 26 36 1 30 38 1 31 35 1 31 37 1 32 33 1 32 39 1 33 34 2 34 35 1 35 36 2 36 39 1', '39 40 C 12.12 -9.67 C 21.23 -10.77 C 16.10 -8.43 C 22.42 -14.20 C 21.23 -16.32 C 14.23 -6.02 C 16.27 -7.23 C 16.20 -17.00 C 14.14 -15.72 C 12.12 -12.11 O 16.27 -7.90 O 17.59 -14.20 C 20.01 -14.20 C 14.23 -8.43 C 16.27 -14.58 C 21.23 -6.54 C 20.01 -5.82 C 21.23 -7.90 C 18.77 -6.54 C 20.01 -8.61 C 20.01 -12.81 C 14.92 -9.67 C 15.60 -13.35 C 14.92 -12.11 O 20.01 -10.04 O 15.60 -9.77 C 21.23 -14.94 C 14.92 -7.23 C 15.53 -15.72 C 12.82 -10.90 C 17.59 -8.61 C 17.59 -12.81 C 18.77 -12.11 C 18.77 -10.77 C 17.59 -10.04 C 16.27 -10.77 C 18.77 -7.90 C 14.23 -10.90 C 16.27 -12.11 1 30 2 2 25 1 3 26 1 4 27 1 5 27 1 6 28 1 7 28 1 8 29 1 9 29 1 10 30 1 11 31 2 12 32 2 13 21 1 13 27 2 14 22 1 14 28 2 15 23 1 15 29 2 16 17 1 16 18 2 17 19 2 18 20 1 19 37 1 20 37 2 21 33 1 22 38 1 23 39 1 24 38 1 24 39 1 25 34 1 26 36 1 30 38 1 31 35 1 31 37 1 32 33 1 32 39 1 33 34 2 34 35 1 35 36 2 36 39 1', '39 40 C:112 12.12 -9.67 C:61 21.23 -10.77 C:59 16.10 -8.43 C:25 22.42 -14.20 C:18 21.23 -16.32 C:26 14.23 -6.02 C:18 16.27 -7.23 C:18 16.20 -17.00 C:26 14.14 -15.72 C:18 12.12 -12.11 O 16.27 -7.90 O 17.59 -14.20 C:122 20.01 -14.20 C:123 14.23 -8.43 C:119 16.27 -14.58 C:134 21.23 -6.54 C:129 20.01 -5.82 C:129 21.23 -7.90 C:129 18.77 -6.54 C:129 20.01 -8.61 C:22 20.01 -12.81 C:33 14.92 -9.67 C:43 15.60 -13.35 C:43 14.92 -12.11 O 20.01 -10.04 O 15.60 -9.77 C:132 21.23 -14.94 C:132 14.92 -7.23 C:135 15.53 -15.72 C:148 12.82 -10.90 C:196 17.59 -8.61 C:202 17.59 -12.81 C:120 18.77 -12.11 C:170 18.77 -10.77 C:120 17.59 -10.04 C:167 16.27 -10.77 C:139 18.77 -7.90 C:45 14.23 -10.90 C:58 16.27 -12.11 1 30 2 2 25 1 3 26 1 4 27 1 5 27 1 6 28 1 7 28 1 8 29 1 9 29 1 10 30 1 11 31 2 12 32 2 13 21 1 13 27 2 14 22 1 14 28 2 15 23 1 15 29 2 16 17 1 16 18 2 17 19 2 18 20 1 19 37 1 20 37 2 21 33 1 22 38 1 23 39 1 24 38 1 24 39 1 25 34 1 26 36 1 30 38 1 31 35 1 31 37 1 32 33 1 32 39 1 33 34 2 34 35 1 35 36 2 36 39 1', 'C35H46O4', 530.372, 'C', 'ph55_755_3b', 3490, '', '', '1', 47, NULL, NULL),
(13580, 'Dimethyl weddellianone B', '(meso)-4-Benzoyl-3,5-dimethoxy-2-(3-methylbut-2-enyl)-6,6-bis[5-methyl-2-(1-methylvinyl)hexa-4-enyl]cyclohexa-2,4-dien-1-one', 'Aromatics', 'Benzophenones', '', '[CH2:209]=[C:208]([CH3:210])[CH:202]([CH2:203][CH:204]=[C:205]([CH3:207])[CH3:206])[CH2:201][C:3]2([CH2:301][CH:302]([CH2:303][CH:304]=[C:305]([CH3:306])[CH3:307])[C:308](=[CH2:309])[CH3:308001])[C:4](=O)[C:5]([CH2:401][CH:402]=[C:403]([CH3:405])[CH3:404])=[C:6](O[CH3:6001])[C:1]([C:107](=O)[c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)=[C:2]2O[CH3:2001]', 'C=C(C)C(CC=C(C)C)CC2(CC(CC=C(C)C)C(=C)C)C(=O)C(CC=C(C)C)=C(OC)C(C(=O)c1ccccc1)=C2OC', '[CH2:111]=[C:148]([CH3:18])[CH:44]([CH2:33][CH:123]=[C:132]([CH3:19])[CH3:26])[CH2:47][C:57]2([CH2:47][CH:44]([CH2:33][CH:123]=[C:132]([CH3:26])[CH3:19])[C:148](=[CH2:111])[CH3:18])[C:201](=O)[C:119]([CH2:23][CH:123]=[C:132]([CH3:18])[CH3:26])=[C:201](O[CH3:61])[C:112]([C:195](=O)[c:139]1[cH:129][cH:129][cH:133][cH:129][cH:129]1)=[C:166]2O[CH3:59]', '44 45 C:209 12.07 -8.50 C:309 18.26 -14.74 C:6001 21.19 -9.60 C:2001 16.06 -7.26 C:405 21.19 -15.16 C:404 22.38 -13.03 C:207 16.23 -6.06 C:206 14.18 -4.85 C:306 16.00 -18.23 C:307 13.97 -16.99 C:210 12.07 -10.94 C:308001 18.40 -12.32 O 16.23 -6.73 O 17.55 -13.03 C:402 19.97 -13.03 C:204 14.18 -7.26 C:304 16.13 -15.81 C:104 21.19 -5.37 C:105 21.19 -6.73 C:103 19.97 -4.65 C:106 19.97 -7.44 C:102 18.73 -5.37 C:401 19.97 -11.64 C:203 14.88 -8.50 C:303 15.49 -14.56 C:201 14.88 -10.94 C:301 15.56 -12.18 O 19.97 -8.87 O 15.56 -8.60 C:403 21.19 -13.78 C:205 14.88 -6.06 C:305 15.37 -16.99 C:208 12.77 -9.73 C:308 17.63 -13.49 C:107 17.55 -7.44 C:4 17.55 -11.64 C:5 18.73 -10.94 C:6 18.73 -9.60 C:1 17.55 -8.87 C:2 16.23 -9.60 C:101 18.73 -6.73 C:202 14.18 -9.73 C:302 16.23 -13.41 C:3 16.23 -10.94 1 33 2 2 34 2 3 28 1 4 29 1 5 30 1 6 30 1 7 31 1 8 31 1 9 32 1 10 32 1 11 33 1 12 34 1 13 35 2 14 36 2 15 23 1 15 30 2 16 24 1 16 31 2 17 25 1 17 32 2 18 19 2 18 20 1 19 21 1 20 22 2 21 41 2 22 41 1 23 37 1 24 42 1 25 43 1 26 42 1 26 44 1 27 43 1 27 44 1 28 38 1 29 40 1 33 42 1 34 43 1 35 39 1 35 41 1 36 37 1 36 44 1 37 38 2 38 39 1 39 40 2 40 44 1', '44 45 C 12.07 -8.50 C 18.26 -14.74 C 21.19 -9.60 C 16.06 -7.26 C 21.19 -15.16 C 22.38 -13.03 C 16.23 -6.06 C 14.18 -4.85 C 16.00 -18.23 C 13.97 -16.99 C 12.07 -10.94 C 18.40 -12.32 O 16.23 -6.73 O 17.55 -13.03 C 19.97 -13.03 C 14.18 -7.26 C 16.13 -15.81 C 21.19 -5.37 C 21.19 -6.73 C 19.97 -4.65 C 19.97 -7.44 C 18.73 -5.37 C 19.97 -11.64 C 14.88 -8.50 C 15.49 -14.56 C 14.88 -10.94 C 15.56 -12.18 O 19.97 -8.87 O 15.56 -8.60 C 21.19 -13.78 C 14.88 -6.06 C 15.37 -16.99 C 12.77 -9.73 C 17.63 -13.49 C 17.55 -7.44 C 17.55 -11.64 C 18.73 -10.94 C 18.73 -9.60 C 17.55 -8.87 C 16.23 -9.60 C 18.73 -6.73 C 14.18 -9.73 C 16.23 -13.41 C 16.23 -10.94 1 33 2 2 34 2 3 28 1 4 29 1 5 30 1 6 30 1 7 31 1 8 31 1 9 32 1 10 32 1 11 33 1 12 34 1 13 35 2 14 36 2 15 23 1 15 30 2 16 24 1 16 31 2 17 25 1 17 32 2 18 19 2 18 20 1 19 21 1 20 22 2 21 41 2 22 41 1 23 37 1 24 42 1 25 43 1 26 42 1 26 44 1 27 43 1 27 44 1 28 38 1 29 40 1 33 42 1 34 43 1 35 39 1 35 41 1 36 37 1 36 44 1 37 38 2 38 39 1 39 40 2 40 44 1', '44 45 C:111 12.07 -8.50 C:111 18.26 -14.74 C:61 21.19 -9.60 C:59 16.06 -7.26 C:18 21.19 -15.16 C:26 22.38 -13.03 C:19 16.23 -6.06 C:26 14.18 -4.85 C:26 16.00 -18.23 C:19 13.97 -16.99 C:18 12.07 -10.94 C:18 18.40 -12.32 O 16.23 -6.73 O 17.55 -13.03 C:123 19.97 -13.03 C:123 14.18 -7.26 C:123 16.13 -15.81 C:133 21.19 -5.37 C:129 21.19 -6.73 C:129 19.97 -4.65 C:129 19.97 -7.44 C:129 18.73 -5.37 C:23 19.97 -11.64 C:33 14.88 -8.50 C:33 15.49 -14.56 C:47 14.88 -10.94 C:47 15.56 -12.18 O 19.97 -8.87 O 15.56 -8.60 C:132 21.19 -13.78 C:132 14.88 -6.06 C:132 15.37 -16.99 C:148 12.77 -9.73 C:148 17.63 -13.49 C:195 17.55 -7.44 C:201 17.55 -11.64 C:119 18.73 -10.94 C:201 18.73 -9.60 C:112 17.55 -8.87 C:166 16.23 -9.60 C:139 18.73 -6.73 C:44 14.18 -9.73 C:44 16.23 -13.41 C:57 16.23 -10.94 1 33 2 2 34 2 3 28 1 4 29 1 5 30 1 6 30 1 7 31 1 8 31 1 9 32 1 10 32 1 11 33 1 12 34 1 13 35 2 14 36 2 15 23 1 15 30 2 16 24 1 16 31 2 17 25 1 17 32 2 18 19 2 18 20 1 19 21 1 20 22 2 21 41 2 22 41 1 23 37 1 24 42 1 25 43 1 26 42 1 26 44 1 27 43 1 27 44 1 28 38 1 29 40 1 33 42 1 34 43 1 35 39 1 35 41 1 36 37 1 36 44 1 37 38 2 38 39 1 39 40 2 40 44 1', 'C40H54O4', 598.426, 'C', 'ph55_755_4a', 3490, '', '', '1', 47, NULL, NULL),
(13581, 'Dimethyl lanceolatone', '2-Benzoyl-3,5-dimethoxy-4,6-bis(3-methylbut-2-enyl)-4-[5-methyl-2-(1-methylvinyl)hexa-5-enyl]cyclohexa-2,5-dien-1-one', 'Aromatics', 'Benzophenones', '', '[CH2:206]=[C:205]([CH3:207])[CH2:204][CH2:203][CH:202]([CH2:201][C:3]2([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])[C:4](O[CH3:4001])=[C:5]([CH2:401][CH:402]=[C:403]([CH3:405])[CH3:404])[C:6](=O)[C:1]([C:107](=O)[c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)=[C:2]2O[CH3:2001])[C:208](=[CH2:209])[CH3:210]', 'C=C(C)CCC(CC2(CC=C(C)C)C(OC)=C(CC=C(C)C)C(=O)C(C(=O)c1ccccc1)=C2OC)C(=C)C', '[CH2:110]=[C:146]([CH3:23])[CH2:36][CH2:33][CH:44]([CH2:41][C:53]2([CH2:38][CH:119]=[C:135]([CH3:18])[CH3:26])[C:170](O[CH3:62])=[C:123]([CH2:23][CH:123]=[C:132]([CH3:25])[CH3:18])[C:188](=O)[C:123]([C:197](=O)[c:139]1[cH:129][cH:129][cH:133][cH:129][cH:129]1)=[C:170]2O[CH3:59])[C:146](=[CH2:114])[CH3:18]', '39 40 C:206 14.21 -6.01 C:209 12.10 -9.66 C:4001 18.83 -14.85 C:2001 16.10 -8.42 C:405 21.21 -16.32 C:404 22.40 -14.18 C:305 14.12 -15.71 C:304 16.20 -17.00 C:207 16.32 -7.22 C:210 12.10 -12.09 O 19.99 -10.03 O 16.32 -7.89 C:402 19.99 -14.18 C:302 16.27 -14.56 C:104 21.21 -6.53 C:105 21.21 -7.89 C:103 19.99 -5.81 C:106 19.99 -8.60 C:102 18.75 -6.53 C:401 19.99 -12.79 C:301 15.59 -13.33 C:204 14.21 -8.42 C:203 14.90 -9.66 C:201 14.90 -12.09 O 17.58 -14.18 O 15.59 -9.76 C:403 21.21 -14.92 C:303 15.52 -15.71 C:205 14.90 -7.22 C:208 12.80 -10.88 C:6 18.75 -10.75 C:107 17.58 -8.60 C:5 18.75 -12.09 C:1 17.58 -10.03 C:4 17.58 -12.79 C:2 16.32 -10.75 C:101 18.75 -7.89 C:202 14.21 -10.88 C:3 16.27 -12.09 1 29 2 2 30 2 3 25 1 4 26 1 5 27 1 6 27 1 7 28 1 8 28 1 9 29 1 10 30 1 11 31 2 12 32 2 13 20 1 13 27 2 14 21 1 14 28 2 15 16 2 15 17 1 16 18 1 17 19 2 18 37 2 19 37 1 20 33 1 21 39 1 22 23 1 22 29 1 23 38 1 24 38 1 24 39 1 25 35 1 26 36 1 30 38 1 31 33 1 31 34 1 32 34 1 32 37 1 33 35 2 34 36 2 35 39 1 36 39 1', '39 40 C 14.21 -6.01 C 12.10 -9.66 C 18.83 -14.85 C 16.10 -8.42 C 21.21 -16.32 C 22.40 -14.18 C 14.12 -15.71 C 16.20 -17.00 C 16.32 -7.22 C 12.10 -12.09 O 19.99 -10.03 O 16.32 -7.89 C 19.99 -14.18 C 16.27 -14.56 C 21.21 -6.53 C 21.21 -7.89 C 19.99 -5.81 C 19.99 -8.60 C 18.75 -6.53 C 19.99 -12.79 C 15.59 -13.33 C 14.21 -8.42 C 14.90 -9.66 C 14.90 -12.09 O 17.58 -14.18 O 15.59 -9.76 C 21.21 -14.92 C 15.52 -15.71 C 14.90 -7.22 C 12.80 -10.88 C 18.75 -10.75 C 17.58 -8.60 C 18.75 -12.09 C 17.58 -10.03 C 17.58 -12.79 C 16.32 -10.75 C 18.75 -7.89 C 14.21 -10.88 C 16.27 -12.09 1 29 2 2 30 2 3 25 1 4 26 1 5 27 1 6 27 1 7 28 1 8 28 1 9 29 1 10 30 1 11 31 2 12 32 2 13 20 1 13 27 2 14 21 1 14 28 2 15 16 2 15 17 1 16 18 1 17 19 2 18 37 2 19 37 1 20 33 1 21 39 1 22 23 1 22 29 1 23 38 1 24 38 1 24 39 1 25 35 1 26 36 1 30 38 1 31 33 1 31 34 1 32 34 1 32 37 1 33 35 2 34 36 2 35 39 1 36 39 1', '39 40 C:110 14.21 -6.01 C:114 12.10 -9.66 C:62 18.83 -14.85 C:59 16.10 -8.42 C:25 21.21 -16.32 C:18 22.40 -14.18 C:18 14.12 -15.71 C:26 16.20 -17.00 C:23 16.32 -7.22 C:18 12.10 -12.09 O 19.99 -10.03 O 16.32 -7.89 C:123 19.99 -14.18 C:119 16.27 -14.56 C:133 21.21 -6.53 C:129 21.21 -7.89 C:129 19.99 -5.81 C:129 19.99 -8.60 C:129 18.75 -6.53 C:23 19.99 -12.79 C:38 15.59 -13.33 C:36 14.21 -8.42 C:33 14.90 -9.66 C:41 14.90 -12.09 O 17.58 -14.18 O 15.59 -9.76 C:132 21.21 -14.92 C:135 15.52 -15.71 C:146 14.90 -7.22 C:146 12.80 -10.88 C:188 18.75 -10.75 C:197 17.58 -8.60 C:123 18.75 -12.09 C:123 17.58 -10.03 C:170 17.58 -12.79 C:170 16.32 -10.75 C:139 18.75 -7.89 C:44 14.21 -10.88 C:53 16.27 -12.09 1 29 2 2 30 2 3 25 1 4 26 1 5 27 1 6 27 1 7 28 1 8 28 1 9 29 1 10 30 1 11 31 2 12 32 2 13 20 1 13 27 2 14 21 1 14 28 2 15 16 2 15 17 1 16 18 1 17 19 2 18 37 2 19 37 1 20 33 1 21 39 1 22 23 1 22 29 1 23 38 1 24 38 1 24 39 1 25 35 1 26 36 1 30 38 1 31 33 1 31 34 1 32 34 1 32 37 1 33 35 2 34 36 2 35 39 1 36 39 1', 'C35H46O4', 530.372, 'C', 'ph55_755_5a', 3490, '', '', '1', 47, NULL, NULL),
(13582, 'Dimethyl lanceolatone', '4-Benzoyl-3,5-dimethoxy-2,6-bis(3-methylbut-2-enyl)-6-[5-methyl-2-(1-methylvinyl)hexa-5-enyl]cyclohexa-2,4-dien-1-one', 'Aromatics', 'Benzophenones', '', '[CH2:206]=[C:205]([CH3:207])[CH2:204][CH2:203][CH:202]([CH2:201][C:3]2([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])[C:4](=O)[C:5]([CH2:401][CH:402]=[C:403]([CH3:405])[CH3:404])=[C:6](O[CH3:6001])[C:1]([C:107](=O)[c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)=[C:2]2O[CH3:2001])[C:208](=[CH2:209])[CH3:210]', 'C=C(C)CCC(CC2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(OC)C(C(=O)c1ccccc1)=C2OC)C(=C)C', '[CH2:110]=[C:146]([CH3:22])[CH2:35][CH2:32][CH:45]([CH2:43][C:58]2([CH2:43][CH:119]=[C:135]([CH3:17])[CH3:26])[C:202](=O)[C:120]([CH2:22][CH:122]=[C:132]([CH3:25])[CH3:18])=[C:170](O[CH3:61])[C:120]([C:196](=O)[c:139]1[cH:129][cH:129][cH:134][cH:129][cH:129]1)=[C:167]2O[CH3:59])[C:147](=[CH2:113])[CH3:18]', '39 40 C:206 14.23 -6.02 C:209 12.12 -9.67 C:6001 21.23 -10.77 C:2001 16.10 -8.43 C:405 21.23 -16.32 C:404 22.42 -14.20 C:305 14.14 -15.72 C:304 16.20 -17.00 C:207 16.27 -7.23 C:210 12.12 -12.11 O 16.27 -7.90 O 17.59 -14.20 C:402 20.01 -14.20 C:302 16.27 -14.58 C:104 21.23 -6.54 C:105 21.23 -7.90 C:103 20.01 -5.82 C:106 20.01 -8.61 C:102 18.77 -6.54 C:401 20.01 -12.81 C:301 15.60 -13.35 C:204 14.23 -8.43 C:203 14.92 -9.67 C:201 14.92 -12.11 O 20.01 -10.04 O 15.60 -9.77 C:403 21.23 -14.94 C:303 15.53 -15.72 C:205 14.92 -7.23 C:208 12.82 -10.90 C:107 17.59 -8.61 C:4 17.59 -12.81 C:5 18.77 -12.11 C:6 18.77 -10.77 C:1 17.59 -10.04 C:2 16.27 -10.77 C:101 18.77 -7.90 C:202 14.23 -10.90 C:3 16.27 -12.11 1 29 2 2 30 2 3 25 1 4 26 1 5 27 1 6 27 1 7 28 1 8 28 1 9 29 1 10 30 1 11 31 2 12 32 2 13 20 1 13 27 2 14 21 1 14 28 2 15 16 2 15 17 1 16 18 1 17 19 2 18 37 2 19 37 1 20 33 1 21 39 1 22 23 1 22 29 1 23 38 1 24 38 1 24 39 1 25 34 1 26 36 1 30 38 1 31 35 1 31 37 1 32 33 1 32 39 1 33 34 2 34 35 1 35 36 2 36 39 1', '39 40 C 14.23 -6.02 C 12.12 -9.67 C 21.23 -10.77 C 16.10 -8.43 C 21.23 -16.32 C 22.42 -14.20 C 14.14 -15.72 C 16.20 -17.00 C 16.27 -7.23 C 12.12 -12.11 O 16.27 -7.90 O 17.59 -14.20 C 20.01 -14.20 C 16.27 -14.58 C 21.23 -6.54 C 21.23 -7.90 C 20.01 -5.82 C 20.01 -8.61 C 18.77 -6.54 C 20.01 -12.81 C 15.60 -13.35 C 14.23 -8.43 C 14.92 -9.67 C 14.92 -12.11 O 20.01 -10.04 O 15.60 -9.77 C 21.23 -14.94 C 15.53 -15.72 C 14.92 -7.23 C 12.82 -10.90 C 17.59 -8.61 C 17.59 -12.81 C 18.77 -12.11 C 18.77 -10.77 C 17.59 -10.04 C 16.27 -10.77 C 18.77 -7.90 C 14.23 -10.90 C 16.27 -12.11 1 29 2 2 30 2 3 25 1 4 26 1 5 27 1 6 27 1 7 28 1 8 28 1 9 29 1 10 30 1 11 31 2 12 32 2 13 20 1 13 27 2 14 21 1 14 28 2 15 16 2 15 17 1 16 18 1 17 19 2 18 37 2 19 37 1 20 33 1 21 39 1 22 23 1 22 29 1 23 38 1 24 38 1 24 39 1 25 34 1 26 36 1 30 38 1 31 35 1 31 37 1 32 33 1 32 39 1 33 34 2 34 35 1 35 36 2 36 39 1', '39 40 C:110 14.23 -6.02 C:113 12.12 -9.67 C:61 21.23 -10.77 C:59 16.10 -8.43 C:25 21.23 -16.32 C:18 22.42 -14.20 C:17 14.14 -15.72 C:26 16.20 -17.00 C:22 16.27 -7.23 C:18 12.12 -12.11 O 16.27 -7.90 O 17.59 -14.20 C:122 20.01 -14.20 C:119 16.27 -14.58 C:134 21.23 -6.54 C:129 21.23 -7.90 C:129 20.01 -5.82 C:129 20.01 -8.61 C:129 18.77 -6.54 C:22 20.01 -12.81 C:43 15.60 -13.35 C:35 14.23 -8.43 C:32 14.92 -9.67 C:43 14.92 -12.11 O 20.01 -10.04 O 15.60 -9.77 C:132 21.23 -14.94 C:135 15.53 -15.72 C:146 14.92 -7.23 C:147 12.82 -10.90 C:196 17.59 -8.61 C:202 17.59 -12.81 C:120 18.77 -12.11 C:170 18.77 -10.77 C:120 17.59 -10.04 C:167 16.27 -10.77 C:139 18.77 -7.90 C:45 14.23 -10.90 C:58 16.27 -12.11 1 29 2 2 30 2 3 25 1 4 26 1 5 27 1 6 27 1 7 28 1 8 28 1 9 29 1 10 30 1 11 31 2 12 32 2 13 20 1 13 27 2 14 21 1 14 28 2 15 16 2 15 17 1 16 18 1 17 19 2 18 37 2 19 37 1 20 33 1 21 39 1 22 23 1 22 29 1 23 38 1 24 38 1 24 39 1 25 34 1 26 36 1 30 38 1 31 35 1 31 37 1 32 33 1 32 39 1 33 34 2 34 35 1 35 36 2 36 39 1', 'C35H46O4', 530.372, 'C', 'ph55_755_5b', 3490, '', '', '1', 47, NULL, NULL),
(13583, 'Dimethyl hilarianone', '2-Benzoyl-3,5-dimethoxy-4,6-bis(3-methylbut-2-enyl)-4-methylα[1-(2,4,4-trimethyl-cyclohex-1-ene)]-cyclohexa-2,5-dien-1-one', 'Aromatics', 'Benzophenones', '', '[CH3:4001]O[C:4]2=[C:5]([CH2:401][CH:402]=[C:403]([CH3:404])[CH3:405])[C:6](=O)[C:1]([C:107](=O)[c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)=[C:2](O[CH3:2001])[C:3]2([CH2:301][CH:302]=[C:303]([CH3:304])[CH3:305])[CH2:201][C:202]3=[C:203]([CH3:210])[CH2:204][C:205]([CH3:209])([CH3:208])[CH2:206][CH2:207]3', 'COC2=C(CC=C(C)C)C(=O)C(C(=O)c1ccccc1)=C(OC)C2(CC=C(C)C)CC3=C(C)CC(C)(C)CC3', '[CH3:61]O[C:188]2=[C:122]([CH2:23][CH:123]=[C:131]([CH3:18])[CH3:26])[C:188](=O)[C:117]([C:197](=O)[c:139]1[cH:129][cH:129][cH:133][cH:129][cH:129]1)=[C:170](O[CH3:59])[C:54]2([CH2:37][CH:119]=[C:135]([CH3:26])[CH3:18])[CH2:41][C:129]3=[C:125]([CH3:20])[CH2:28][C:36]([CH3:29])([CH3:28])[CH2:29][CH2:47]3', '39 41 C:4001 19.03 -14.85 C:2001 16.32 -8.40 C:404 22.60 -14.18 C:405 21.41 -16.31 C:304 16.42 -16.99 C:305 14.34 -15.70 C:210 12.32 -12.09 C:209 13.02 -7.00 C:208 11.85 -7.65 O 20.19 -10.04 O 16.49 -7.92 C:402 20.19 -14.18 C:302 16.49 -14.56 C:104 21.41 -6.57 C:103 20.19 -5.85 C:105 21.41 -7.92 C:102 18.95 -6.57 C:106 20.19 -8.62 C:401 20.19 -12.79 C:301 15.81 -13.33 C:207 15.12 -9.67 C:206 14.43 -8.40 C:204 12.32 -9.67 C:201 15.12 -12.09 O 17.80 -14.18 O 15.81 -9.77 C:403 21.41 -14.92 C:303 15.74 -15.70 C:203 13.02 -10.89 C:6 18.95 -10.76 C:107 17.80 -8.62 C:202 14.43 -10.89 C:5 18.95 -12.09 C:1 17.80 -10.04 C:4 17.80 -12.79 C:2 16.49 -10.76 C:101 18.95 -7.92 C:205 13.02 -8.40 C:3 16.49 -12.09 1 25 1 2 26 1 3 27 1 4 27 1 5 28 1 6 28 1 7 29 1 8 38 1 9 38 1 10 30 2 11 31 2 12 19 1 12 27 2 13 20 1 13 28 2 14 15 1 14 16 2 15 17 2 16 18 1 17 37 1 18 37 2 19 33 1 20 39 1 21 22 1 21 32 1 22 38 1 23 29 1 23 38 1 24 32 1 24 39 1 25 35 1 26 36 1 29 32 2 30 33 1 30 34 1 31 34 1 31 37 1 33 35 2 34 36 2 35 39 1 36 39 1', '39 41 C 19.03 -14.85 C 16.32 -8.40 C 22.60 -14.18 C 21.41 -16.31 C 16.42 -16.99 C 14.34 -15.70 C 12.32 -12.09 C 13.02 -7.00 C 11.85 -7.65 O 20.19 -10.04 O 16.49 -7.92 C 20.19 -14.18 C 16.49 -14.56 C 21.41 -6.57 C 20.19 -5.85 C 21.41 -7.92 C 18.95 -6.57 C 20.19 -8.62 C 20.19 -12.79 C 15.81 -13.33 C 15.12 -9.67 C 14.43 -8.40 C 12.32 -9.67 C 15.12 -12.09 O 17.80 -14.18 O 15.81 -9.77 C 21.41 -14.92 C 15.74 -15.70 C 13.02 -10.89 C 18.95 -10.76 C 17.80 -8.62 C 14.43 -10.89 C 18.95 -12.09 C 17.80 -10.04 C 17.80 -12.79 C 16.49 -10.76 C 18.95 -7.92 C 13.02 -8.40 C 16.49 -12.09 1 25 1 2 26 1 3 27 1 4 27 1 5 28 1 6 28 1 7 29 1 8 38 1 9 38 1 10 30 2 11 31 2 12 19 1 12 27 2 13 20 1 13 28 2 14 15 1 14 16 2 15 17 2 16 18 1 17 37 1 18 37 2 19 33 1 20 39 1 21 22 1 21 32 1 22 38 1 23 29 1 23 38 1 24 32 1 24 39 1 25 35 1 26 36 1 29 32 2 30 33 1 30 34 1 31 34 1 31 37 1 33 35 2 34 36 2 35 39 1 36 39 1', '39 41 C:61 19.03 -14.85 C:59 16.32 -8.40 C:18 22.60 -14.18 C:26 21.41 -16.31 C:26 16.42 -16.99 C:18 14.34 -15.70 C:20 12.32 -12.09 C:29 13.02 -7.00 C:28 11.85 -7.65 O 20.19 -10.04 O 16.49 -7.92 C:123 20.19 -14.18 C:119 16.49 -14.56 C:133 21.41 -6.57 C:129 20.19 -5.85 C:129 21.41 -7.92 C:129 18.95 -6.57 C:129 20.19 -8.62 C:23 20.19 -12.79 C:37 15.81 -13.33 C:47 15.12 -9.67 C:29 14.43 -8.40 C:28 12.32 -9.67 C:41 15.12 -12.09 O 17.80 -14.18 O 15.81 -9.77 C:131 21.41 -14.92 C:135 15.74 -15.70 C:125 13.02 -10.89 C:188 18.95 -10.76 C:197 17.80 -8.62 C:129 14.43 -10.89 C:122 18.95 -12.09 C:117 17.80 -10.04 C:188 17.80 -12.79 C:170 16.49 -10.76 C:139 18.95 -7.92 C:36 13.02 -8.40 C:54 16.49 -12.09 1 25 1 2 26 1 3 27 1 4 27 1 5 28 1 6 28 1 7 29 1 8 38 1 9 38 1 10 30 2 11 31 2 12 19 1 12 27 2 13 20 1 13 28 2 14 15 1 14 16 2 15 17 2 16 18 1 17 37 1 18 37 2 19 33 1 20 39 1 21 22 1 21 32 1 22 38 1 23 29 1 23 38 1 24 32 1 24 39 1 25 35 1 26 36 1 29 32 2 30 33 1 30 34 1 31 34 1 31 37 1 33 35 2 34 36 2 35 39 1 36 39 1', 'C35H46O4', 530.372, 'C', 'ph55_755_6a', 3490, '', '', '1', 47, NULL, NULL),
(13584, 'Methyl spiritone', '3-Benzoyl-2-methoxy-8,8-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-[5-methyl-2-(1-methylvinyl)hexa-4-enyl]-exo-bicyclo[3.3.1]non-2-ene-4,9-dione', 'Aromatics', 'Benzophenones', '', '[CH2:409]=[C:408]([CH3:410])[CH:402]([CH2:403][CH:404]=[C:405]([CH3:407])[CH3:406])[CH2:401][C@@:5]13[CH2:203][C@@H:202]([CH2:501][CH:502]=[C:503]([CH3:505])[CH3:504])[C@:201]([CH3:204])([CH3:205])[C@@:3]([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])([C:4]1=O)[C:2](OO[CH3:2002])=[C:1]([C:107](=O)[c:101]2[cH:106][cH:105][cH:104][cH:103][cH:102]2)[C:6]3=O', 'C=C(C)C(CC=C(C)C)C[C@@]13C[C@@H](CC=C(C)C)[C@](C)(C)[C@@](CC=C(C)C)(C1=O)C(OOC)=C(C(=O)c2ccccc2)C3=O', '[CH2:113]=[C:149]([CH3:17])[CH:43]([CH2:32][CH:123]=[C:134]([CH3:18])[CH3:26])[CH2:36][C@@:62]13[CH2:45][C@@H:41]([CH2:28][CH:123]=[C:132]([CH3:18])[CH3:26])[C@:47]([CH3:16])([CH3:24])[C@@:66]([CH2:25][CH:121]=[C:134]([CH3:18])[CH3:26])([C:209]1=O)[C:173](OO[CH3:60])=[C:123]([C:196](=O)[c:138]2[cH:130][cH:129][cH:134][cH:129][cH:130]2)[C:45]3=O', '44 46 C:409 13.78 -8.40 C:2002 23.21 -8.50 C:407 11.36 -12.63 C:406 10.14 -10.52 C:505 18.43 -18.01 C:504 20.85 -18.01 C:305 23.16 -12.75 C:304 24.39 -10.60 C:410 16.20 -8.40 C:204 19.63 -14.49 C:205 20.78 -13.78 O 17.30 -6.75 O 16.40 -8.86 O 18.43 -12.63 C:404 12.55 -10.52 C:502 19.63 -15.95 C:302 21.96 -10.60 C:104 21.75 -5.44 C:105 21.75 -6.75 C:103 20.66 -4.79 C:106 20.66 -7.37 C:102 19.55 -5.44 C:403 13.78 -11.23 C:501 18.43 -15.27 C:301 20.78 -11.35 C:401 16.20 -11.23 C:203 17.30 -13.15 O 22.01 -9.23 O 20.78 -8.56 C:405 11.36 -11.23 C:503 19.63 -17.32 C:303 23.16 -11.35 C:408 15.00 -9.11 C:107 18.43 -7.37 C:6 17.30 -9.31 C:4 18.43 -11.23 C:1 18.43 -8.66 C:2 19.55 -9.31 C:101 19.55 -6.75 C:402 15.00 -10.52 C:202 18.43 -13.88 C:201 19.55 -13.15 C:5 17.30 -10.60 C:3 19.55 -10.60 1 33 2 2 28 1 3 30 1 4 30 1 5 31 1 6 31 1 7 32 1 8 32 1 9 33 1 42 10 -2 42 11 -1 12 34 2 13 35 2 14 36 2 15 23 1 15 30 2 16 24 1 16 31 2 17 25 1 17 32 2 18 19 2 18 20 1 19 21 1 20 22 2 21 39 2 22 39 1 23 40 1 41 24 -2 44 25 -2 26 40 1 43 26 -2 27 41 1 27 43 1 28 29 1 29 38 1 33 40 1 34 37 1 34 39 1 35 37 1 35 43 1 36 43 1 36 44 1 37 38 2 38 44 1 41 42 1 42 44 1', '44 46 C 13.78 -8.40 C 23.21 -8.50 C 11.36 -12.63 C 10.14 -10.52 C 18.43 -18.01 C 20.85 -18.01 C 23.16 -12.75 C 24.39 -10.60 C 16.20 -8.40 C 19.63 -14.49 C 20.78 -13.78 O 17.30 -6.75 O 16.40 -8.86 O 18.43 -12.63 C 12.55 -10.52 C 19.63 -15.95 C 21.96 -10.60 C 21.75 -5.44 C 21.75 -6.75 C 20.66 -4.79 C 20.66 -7.37 C 19.55 -5.44 C 13.78 -11.23 C 18.43 -15.27 C 20.78 -11.35 C 16.20 -11.23 C 17.30 -13.15 O 22.01 -9.23 O 20.78 -8.56 C 11.36 -11.23 C 19.63 -17.32 C 23.16 -11.35 C 15.00 -9.11 C 18.43 -7.37 C 17.30 -9.31 C 18.43 -11.23 C 18.43 -8.66 C 19.55 -9.31 C 19.55 -6.75 C 15.00 -10.52 C 18.43 -13.88 C 19.55 -13.15 C 17.30 -10.60 C 19.55 -10.60 1 33 2 2 28 1 3 30 1 4 30 1 5 31 1 6 31 1 7 32 1 8 32 1 9 33 1 42 10 -2 42 11 -1 12 34 2 13 35 2 14 36 2 15 23 1 15 30 2 16 24 1 16 31 2 17 25 1 17 32 2 18 19 2 18 20 1 19 21 1 20 22 2 21 39 2 22 39 1 23 40 1 41 24 -2 44 25 -2 26 40 1 43 26 -2 27 41 1 27 43 1 28 29 1 29 38 1 33 40 1 34 37 1 34 39 1 35 37 1 35 43 1 36 43 1 36 44 1 37 38 2 38 44 1 41 42 1 42 44 1', '44 46 C:113 13.78 -8.40 C:60 23.21 -8.50 C:18 11.36 -12.63 C:26 10.14 -10.52 C:18 18.43 -18.01 C:26 20.85 -18.01 C:18 23.16 -12.75 C:26 24.39 -10.60 C:17 16.20 -8.40 C:16 19.63 -14.49 C:24 20.78 -13.78 O 17.30 -6.75 O 16.40 -8.86 O 18.43 -12.63 C:123 12.55 -10.52 C:123 19.63 -15.95 C:121 21.96 -10.60 C:134 21.75 -5.44 C:129 21.75 -6.75 C:129 20.66 -4.79 C:130 20.66 -7.37 C:130 19.55 -5.44 C:32 13.78 -11.23 C:28 18.43 -15.27 C:25 20.78 -11.35 C:36 16.20 -11.23 C:45 17.30 -13.15 O 22.01 -9.23 O 20.78 -8.56 C:134 11.36 -11.23 C:132 19.63 -17.32 C:134 23.16 -11.35 C:149 15.00 -9.11 C:196 18.43 -7.37 C:45 17.30 -9.31 C:209 18.43 -11.23 C:123 18.43 -8.66 C:173 19.55 -9.31 C:138 19.55 -6.75 C:43 15.00 -10.52 C:41 18.43 -13.88 C:47 19.55 -13.15 C:62 17.30 -10.60 C:66 19.55 -10.60 1 33 2 2 28 1 3 30 1 4 30 1 5 31 1 6 31 1 7 32 1 8 32 1 9 33 1 42 10 -2 42 11 -1 12 34 2 13 35 2 14 36 2 15 23 1 15 30 2 16 24 1 16 31 2 17 25 1 17 32 2 18 19 2 18 20 1 19 21 1 20 22 2 21 39 2 22 39 1 23 40 1 41 24 -2 44 25 -2 26 40 1 43 26 -2 27 41 1 27 43 1 28 29 1 29 38 1 33 40 1 34 37 1 34 39 1 35 37 1 35 43 1 36 43 1 36 44 1 37 38 2 38 44 1 41 42 1 42 44 1', 'C39H52O5', 600.414, 'C', 'ph55_755_7a', 3490, '', '', '1', 47, NULL, NULL),
(13585, 'Methyl insigninone', '1-Benzoyl-2-methoxy-8,8-di -methyl-3,5-bis(3-methylbut-2-enyl)-7-[(3-methyl-4-acet-oxy-but-2-enyl)]endo-bicyclo[3.3.1]non-2-ene-4,9-dione', 'Aromatics', 'Benzophenones', '', '[CH3:2001]O[C:2]1=[C:3]([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])[C:4](=O)[C@:5]3([CH2:401][CH:402]=[C:403]([CH3:405])[CH3:404])[CH2:201][C@H:202]([CH2:501][CH:502]=[C:503]([CH3:505])[CH2:504]O[C:506]([CH3:507])=O)[C@:203]([CH3:204])([CH3:205])[C@@:1]1([C:107](=O)[c:101]2[cH:106][cH:105][cH:104][cH:103][cH:102]2)[C:6]3=O', 'COC1=C(CC=C(C)C)C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)COC(C)=O)[C@](C)(C)[C@@]1(C(=O)c2ccccc2)C3=O', '[CH3:61]O[C:171]1=[C:122]([CH2:24][CH:121]=[C:135]([CH3:18])[CH3:26])[C:198](=O)[C@:63]3([CH2:30][CH:119]=[C:133]([CH3:26])[CH3:18])[CH2:42][C@H:48]([CH2:30][CH:130]=[C:131]([CH3:14])[CH2:70]O[C:171]([CH3:21])=O)[C@:50]([CH3:24])([CH3:27])[C@@:73]1([C:193](=O)[c:137]2[cH:129][cH:128][cH:132][cH:128][cH:129]2)[C:209]3=O', '42 44 C:2001 21.88 -12.81 C:305 23.07 -16.07 C:304 21.88 -18.19 C:405 14.98 -18.11 C:404 13.77 -16.12 C:507 15.04 -4.70 C:505 11.40 -9.49 C:204 15.50 -9.60 C:205 16.55 -9.60 O 12.62 -4.70 O 18.37 -16.12 O 17.21 -10.17 O 16.09 -12.12 C:302 20.69 -16.12 C:502 13.77 -9.49 C:402 16.09 -16.12 C:104 21.80 -8.80 C:105 21.80 -10.17 C:103 20.69 -8.18 C:106 20.69 -10.80 C:102 19.53 -8.80 C:301 20.69 -14.78 C:501 13.77 -10.80 C:401 16.09 -14.78 C:504 12.62 -7.49 C:201 14.90 -12.80 O 20.69 -12.12 O 13.84 -6.79 C:303 21.88 -16.80 C:403 14.98 -16.80 C:506 13.84 -5.40 C:503 12.62 -8.80 C:4 18.37 -14.78 C:107 18.37 -10.80 C:6 17.21 -12.80 C:3 19.53 -14.10 C:2 19.53 -12.80 C:101 19.53 -10.17 C:202 14.90 -11.46 C:203 16.09 -10.80 C:5 17.21 -14.10 C:1 18.37 -12.12 1 27 1 2 29 1 3 29 1 4 30 1 5 30 1 6 31 1 7 32 1 40 8 -1 40 9 -2 10 31 2 11 33 2 12 34 2 13 35 2 14 22 1 14 29 2 15 23 1 15 32 2 16 24 1 16 30 2 17 18 2 17 19 1 18 20 1 19 21 2 20 38 2 21 38 1 22 36 1 39 23 -2 41 24 -1 25 28 1 25 32 1 26 39 1 26 41 1 27 37 1 28 31 1 33 36 1 33 41 1 34 38 1 42 34 -1 35 41 1 35 42 1 36 37 2 37 42 1 39 40 1 40 42 1', '42 44 C 21.88 -12.81 C 23.07 -16.07 C 21.88 -18.19 C 14.98 -18.11 C 13.77 -16.12 C 15.04 -4.70 C 11.40 -9.49 C 15.50 -9.60 C 16.55 -9.60 O 12.62 -4.70 O 18.37 -16.12 O 17.21 -10.17 O 16.09 -12.12 C 20.69 -16.12 C 13.77 -9.49 C 16.09 -16.12 C 21.80 -8.80 C 21.80 -10.17 C 20.69 -8.18 C 20.69 -10.80 C 19.53 -8.80 C 20.69 -14.78 C 13.77 -10.80 C 16.09 -14.78 C 12.62 -7.49 C 14.90 -12.80 O 20.69 -12.12 O 13.84 -6.79 C 21.88 -16.80 C 14.98 -16.80 C 13.84 -5.40 C 12.62 -8.80 C 18.37 -14.78 C 18.37 -10.80 C 17.21 -12.80 C 19.53 -14.10 C 19.53 -12.80 C 19.53 -10.17 C 14.90 -11.46 C 16.09 -10.80 C 17.21 -14.10 C 18.37 -12.12 1 27 1 2 29 1 3 29 1 4 30 1 5 30 1 6 31 1 7 32 1 40 8 -1 40 9 -2 10 31 2 11 33 2 12 34 2 13 35 2 14 22 1 14 29 2 15 23 1 15 32 2 16 24 1 16 30 2 17 18 2 17 19 1 18 20 1 19 21 2 20 38 2 21 38 1 22 36 1 39 23 -2 41 24 -1 25 28 1 25 32 1 26 39 1 26 41 1 27 37 1 28 31 1 33 36 1 33 41 1 34 38 1 42 34 -1 35 41 1 35 42 1 36 37 2 37 42 1 39 40 1 40 42 1', '42 44 C:61 21.88 -12.81 C:18 23.07 -16.07 C:26 21.88 -18.19 C:26 14.98 -18.11 C:18 13.77 -16.12 C:21 15.04 -4.70 C:14 11.40 -9.49 C:24 15.50 -9.60 C:27 16.55 -9.60 O 12.62 -4.70 O 18.37 -16.12 O 17.21 -10.17 O 16.09 -12.12 C:121 20.69 -16.12 C:130 13.77 -9.49 C:119 16.09 -16.12 C:132 21.80 -8.80 C:128 21.80 -10.17 C:128 20.69 -8.18 C:129 20.69 -10.80 C:129 19.53 -8.80 C:24 20.69 -14.78 C:30 13.77 -10.80 C:30 16.09 -14.78 C:70 12.62 -7.49 C:42 14.90 -12.80 O 20.69 -12.12 O 13.84 -6.79 C:135 21.88 -16.80 C:133 14.98 -16.80 C:171 13.84 -5.40 C:131 12.62 -8.80 C:198 18.37 -14.78 C:193 18.37 -10.80 C:209 17.21 -12.80 C:122 19.53 -14.10 C:171 19.53 -12.80 C:137 19.53 -10.17 C:48 14.90 -11.46 C:50 16.09 -10.80 C:63 17.21 -14.10 C:73 18.37 -12.12 1 27 1 2 29 1 3 29 1 4 30 1 5 30 1 6 31 1 7 32 1 40 8 -1 40 9 -2 10 31 2 11 33 2 12 34 2 13 35 2 14 22 1 14 29 2 15 23 1 15 32 2 16 24 1 16 30 2 17 18 2 17 19 1 18 20 1 19 21 2 20 38 2 21 38 1 22 36 1 39 23 -2 41 24 -1 25 28 1 25 32 1 26 39 1 26 41 1 27 37 1 28 31 1 33 36 1 33 41 1 34 38 1 42 34 -1 35 41 1 35 42 1 36 37 2 37 42 1 39 40 1 40 42 1', 'C36H46O6', 574.382, 'C', 'ph55_755_8a', 3490, '', '', '1', 47, NULL, NULL);
