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
(19532, '', '6α,7α,10α-trihydroxyisoducane', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:5]12[C@@H:6](O)[C@@:7]([CH3:14])(O)[CH2:8][CH2:9][C@@H:10](O)[C@@:1]1([CH3:15])[CH2:2][CH2:3][C@H:4]2[CH:11]([CH3:12])[CH3:13]', '[H][C@@]12[C@@H](O)[C@@](C)(O)CC[C@@H](O)[C@@]1(C)CC[C@H]2C(C)C', '[H][C@@:51]12[C@@H:75](O)[C@@:73]([CH3:25])(O)[CH2:34][CH2:28][C@@H:74](O)[C@@:48]1([CH3:19])[CH2:39][CH2:23][C@H:50]2[CH:31]([CH3:16])[CH3:22]', '19 20 H 17.16 -12.63 C:12 13.76 -12.63 C:13 15.59 -14.18 C:14 20.76 -13.93 C:15 17.92 -8.93 O 19.39 -8.45 O 17.55 -14.11 O 19.44 -14.40 C:9 20.48 -10.57 C:3 15.59 -10.34 C:8 20.69 -11.98 C:2 16.78 -9.51 C:11 15.14 -12.86 C:10 19.26 -9.84 C:6 18.27 -12.91 C:4 16.06 -11.71 C:7 19.69 -13.03 C:1 17.92 -10.34 C:5 17.49 -11.71 19 1 -2 2 13 1 3 13 1 17 4 -1 18 5 -1 14 6 -2 15 7 -2 17 8 -2 9 11 1 9 14 1 10 12 1 10 16 1 11 17 1 12 18 1 16 13 -2 14 18 1 15 17 1 15 19 1 16 19 1 18 19 1', '19 20 H 17.16 -12.63 C 13.76 -12.63 C 15.59 -14.18 C 20.76 -13.93 C 17.92 -8.93 O 19.39 -8.45 O 17.55 -14.11 O 19.44 -14.40 C 20.48 -10.57 C 15.59 -10.34 C 20.69 -11.98 C 16.78 -9.51 C 15.14 -12.86 C 19.26 -9.84 C 18.27 -12.91 C 16.06 -11.71 C 19.69 -13.03 C 17.92 -10.34 C 17.49 -11.71 19 1 -2 2 13 1 3 13 1 17 4 -1 18 5 -1 14 6 -2 15 7 -2 17 8 -2 9 11 1 9 14 1 10 12 1 10 16 1 11 17 1 12 18 1 16 13 -2 14 18 1 15 17 1 15 19 1 16 19 1 18 19 1', '19 20 H 17.16 -12.63 C:16 13.76 -12.63 C:22 15.59 -14.18 C:25 20.76 -13.93 C:19 17.92 -8.93 O 19.39 -8.45 O 17.55 -14.11 O 19.44 -14.40 C:28 20.48 -10.57 C:23 15.59 -10.34 C:34 20.69 -11.98 C:39 16.78 -9.51 C:31 15.14 -12.86 C:74 19.26 -9.84 C:75 18.27 -12.91 C:50 16.06 -11.71 C:73 19.69 -13.03 C:48 17.92 -10.34 C:51 17.49 -11.71 19 1 -2 2 13 1 3 13 1 17 4 -1 18 5 -1 14 6 -2 15 7 -2 17 8 -2 9 11 1 9 14 1 10 12 1 10 16 1 11 17 1 12 18 1 16 13 -2 14 18 1 15 17 1 15 19 1 16 19 1 18 19 1', 'C15H28O3', 256.167, 'M', 'npr09_1279_1', 4900, '', '', '1', 55, NULL, NULL),
(19533, '', '4,15-Dinor-1,11(13)-xanthadiene-3,5β:12,8β-diolide', 'Terpenoids', 'Sesquiterpenoids', 'Xanthanes', '[H][C@@:5]23[CH2:6][C@:7]1([H])[C:11](=[CH2:13])[C:12](=O)O[C@:8]1([H])[CH2:9][C@H:10]([CH3:14])[C:1]2=[CH:2][C:3](=O)O3', '[H][C@@]23C[C@]1([H])C(=C)C(=O)O[C@]1([H])C[C@H](C)C2=CC(=O)O3', '[H][C@@:82]23[CH2:34][C@:37]1([H])[C:138](=[CH2:124])[C:169](=O)O[C@:79]1([H])[CH2:36][C@H:30]([CH3:20])[C:175]2=[CH:114][C:172](=O)O3', '20 22 H 15.72 -12.36 H 19.40 -12.23 H 18.46 -11.70 C:13 18.78 -15.15 C:14 17.70 -7.75 O 12.62 -9.89 O 21.83 -14.29 C:2 15.08 -9.23 C:9 19.04 -9.92 C:6 16.94 -12.60 O 14.60 -11.51 O 20.68 -11.94 C:3 14.02 -10.21 C:11 19.28 -13.77 C:12 20.68 -13.39 C:1 16.33 -9.92 C:10 17.70 -9.27 C:5 16.01 -11.39 C:8 19.40 -11.29 C:7 18.46 -12.60 18 1 -2 19 2 -2 20 3 -2 4 14 2 17 5 -1 6 13 2 7 15 2 8 13 1 8 16 2 9 17 1 9 19 1 10 18 1 10 20 1 11 13 1 11 18 1 12 15 1 12 19 1 14 15 1 14 20 1 16 17 1 16 18 1 19 20 1', '20 22 H 15.72 -12.36 H 19.40 -12.23 H 18.46 -11.70 C 18.78 -15.15 C 17.70 -7.75 O 12.62 -9.89 O 21.83 -14.29 C 15.08 -9.23 C 19.04 -9.92 C 16.94 -12.60 O 14.60 -11.51 O 20.68 -11.94 C 14.02 -10.21 C 19.28 -13.77 C 20.68 -13.39 C 16.33 -9.92 C 17.70 -9.27 C 16.01 -11.39 C 19.40 -11.29 C 18.46 -12.60 18 1 -2 19 2 -2 20 3 -2 4 14 2 17 5 -1 6 13 2 7 15 2 8 13 1 8 16 2 9 17 1 9 19 1 10 18 1 10 20 1 11 13 1 11 18 1 12 15 1 12 19 1 14 15 1 14 20 1 16 17 1 16 18 1 19 20 1', '20 22 H 15.72 -12.36 H 19.40 -12.23 H 18.46 -11.70 C:124 18.78 -15.15 C:20 17.70 -7.75 O 12.62 -9.89 O 21.83 -14.29 C:114 15.08 -9.23 C:36 19.04 -9.92 C:34 16.94 -12.60 O 14.60 -11.51 O 20.68 -11.94 C:172 14.02 -10.21 C:138 19.28 -13.77 C:169 20.68 -13.39 C:175 16.33 -9.92 C:30 17.70 -9.27 C:82 16.01 -11.39 C:79 19.40 -11.29 C:37 18.46 -12.60 18 1 -2 19 2 -2 20 3 -2 4 14 2 17 5 -1 6 13 2 7 15 2 8 13 1 8 16 2 9 17 1 9 19 1 10 18 1 10 20 1 11 13 1 11 18 1 12 15 1 12 19 1 14 15 1 14 20 1 16 17 1 16 18 1 19 20 1', 'C13H14O4', 234.161, 'C', 'pm09_1363_6', 4901, '', '', '1', 55, NULL, NULL),
(19534, '(+)-Uniflorine A', '', 'Alkaloids', 'Pyrrolizidines', '', '[H][C@@:7001]12[C@@H:7](O)[C@@H:6](O)[CH2:5]N1[C@@H:3]([CH2:8]O)[C@H:2](O)[C@H:1]2O', '[H][C@@]12[C@@H](O)[C@@H](O)CN1[C@@H](CO)[C@H](O)[C@H]2O', '[H][C@@:72]12[C@@H:76](O)[C@@H:72](O)[CH2:58]N1[C@@H:70]([CH2:63]O)[C@H:78](O)[C@H:79]2O', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C:8 19.06 -13.77 C:5 15.92 -12.41 C:6 15.07 -11.27 C:2 19.45 -11.27 C:7 15.92 -10.10 C:1 18.62 -10.10 C:3 18.62 -12.41 N 17.27 -11.98 C:7001 17.27 -10.54 15 1 -2 2 7 1 9 3 -2 10 4 -1 11 5 -2 12 6 -2 13 7 -2 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C 19.06 -13.77 C 15.92 -12.41 C 15.07 -11.27 C 19.45 -11.27 C 15.92 -10.10 C 18.62 -10.10 C 18.62 -12.41 N 17.27 -11.98 C 17.27 -10.54 15 1 -2 2 7 1 9 3 -2 10 4 -1 11 5 -2 12 6 -2 13 7 -2 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C:63 19.06 -13.77 C:58 15.92 -12.41 C:72 15.07 -11.27 C:78 19.45 -11.27 C:76 15.92 -10.10 C:79 18.62 -10.10 C:70 18.62 -12.41 N 17.27 -11.98 C:72 17.27 -10.54 15 1 -2 2 7 1 9 3 -2 10 4 -1 11 5 -2 12 6 -2 13 7 -2 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', 'C8H15NO5', 205.097, 'W', 'ol08_2769_15', 4902, '', '', '1', 55, NULL, NULL),
(19535, '(-)-Uniflorine A', '', 'Alkaloids', 'Pyrrolizidines', '', '[H][C@:7001]12[C@H:7](O)[C@H:6](O)[CH2:5]N1[C@H:3]([CH2:8]O)[C@@H:2](O)[C@@H:1]2O', '[H][C@]12[C@H](O)[C@H](O)CN1[C@H](CO)[C@@H](O)[C@@H]2O', '[H][C@:74]12[C@H:78](O)[C@H:74](O)[CH2:60]N1[C@H:73]([CH2:65]O)[C@@H:80](O)[C@@H:81]2O', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C:8 19.06 -13.77 C:5 15.92 -12.41 C:6 15.07 -11.27 C:2 19.45 -11.27 C:7 15.92 -10.10 C:1 18.62 -10.10 C:3 18.62 -12.41 N 17.27 -11.98 C:7001 17.27 -10.54 15 1 -1 2 7 1 9 3 -1 10 4 -2 11 5 -1 12 6 -1 13 7 -1 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C 19.06 -13.77 C 15.92 -12.41 C 15.07 -11.27 C 19.45 -11.27 C 15.92 -10.10 C 18.62 -10.10 C 18.62 -12.41 N 17.27 -11.98 C 17.27 -10.54 15 1 -1 2 7 1 9 3 -1 10 4 -2 11 5 -1 12 6 -1 13 7 -1 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C:65 19.06 -13.77 C:60 15.92 -12.41 C:74 15.07 -11.27 C:80 19.45 -11.27 C:78 15.92 -10.10 C:81 18.62 -10.10 C:73 18.62 -12.41 N 17.27 -11.98 C:74 17.27 -10.54 15 1 -1 2 7 1 9 3 -1 10 4 -2 11 5 -1 12 6 -1 13 7 -1 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', 'C8H15NO5', 205.097, 'W', 'ol08_2769_2', 4902, 'MeCN internal reference', '', '1', 55, NULL, NULL),
(19536, 'Casuarine', '', 'Alkaloids', 'Pyrrolizidines', '', '[H][C@:7001]12[C@H:7](O)[C@@H:6](O)[CH2:5]N1[C@H:3]([CH2:8]O)[C@@H:2](O)[C@@H:1]2O', '[H][C@]12[C@H](O)[C@@H](O)CN1[C@H](CO)[C@@H](O)[C@@H]2O', '[H][C@:72]12[C@H:79](O)[C@@H:77](O)[CH2:58]N1[C@H:70]([CH2:62]O)[C@@H:77](O)[C@@H:78]2O', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C:8 19.06 -13.77 C:5 15.92 -12.41 C:6 15.07 -11.27 C:2 19.45 -11.27 C:7 15.92 -10.10 C:1 18.62 -10.10 C:3 18.62 -12.41 N 17.27 -11.98 C:7001 17.27 -10.54 15 1 -1 2 7 1 9 3 -2 10 4 -2 11 5 -1 12 6 -1 13 7 -1 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C 19.06 -13.77 C 15.92 -12.41 C 15.07 -11.27 C 19.45 -11.27 C 15.92 -10.10 C 18.62 -10.10 C 18.62 -12.41 N 17.27 -11.98 C 17.27 -10.54 15 1 -1 2 7 1 9 3 -2 10 4 -2 11 5 -1 12 6 -1 13 7 -1 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C:62 19.06 -13.77 C:58 15.92 -12.41 C:77 15.07 -11.27 C:77 19.45 -11.27 C:79 15.92 -10.10 C:78 18.62 -10.10 C:70 18.62 -12.41 N 17.27 -11.98 C:72 17.27 -10.54 15 1 -1 2 7 1 9 3 -2 10 4 -2 11 5 -1 12 6 -1 13 7 -1 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', 'C8H15NO5', 205.097, 'W', 'tt08_4868_28', 4903, '', '', '1', 55, NULL, NULL),
(19537, '6,7-di-epi-Casuarine', '', 'Alkaloids', 'Pyrrolizidines', '', '[H][C@:7001]12[C@@H:7](O)[C@H:6](O)[CH2:5]N1[C@H:3]([CH2:8]O)[C@@H:2](O)[C@@H:1]2O', '[H][C@]12[C@@H](O)[C@H](O)CN1[C@H](CO)[C@@H](O)[C@@H]2O', '[H][C@:72]12[C@@H:76](O)[C@H:79](O)[CH2:61]N1[C@H:73]([CH2:63]O)[C@@H:80](O)[C@@H:74]2O', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C:8 19.06 -13.77 C:5 15.92 -12.41 C:6 15.07 -11.27 C:2 19.45 -11.27 C:7 15.92 -10.10 C:1 18.62 -10.10 C:3 18.62 -12.41 N 17.27 -11.98 C:7001 17.27 -10.54 15 1 -1 2 7 1 9 3 -1 10 4 -2 11 5 -2 12 6 -1 13 7 -1 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C 19.06 -13.77 C 15.92 -12.41 C 15.07 -11.27 C 19.45 -11.27 C 15.92 -10.10 C 18.62 -10.10 C 18.62 -12.41 N 17.27 -11.98 C 17.27 -10.54 15 1 -1 2 7 1 9 3 -1 10 4 -2 11 5 -2 12 6 -1 13 7 -1 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C:63 19.06 -13.77 C:61 15.92 -12.41 C:79 15.07 -11.27 C:80 19.45 -11.27 C:76 15.92 -10.10 C:74 18.62 -10.10 C:73 18.62 -12.41 N 17.27 -11.98 C:72 17.27 -10.54 15 1 -1 2 7 1 9 3 -1 10 4 -2 11 5 -2 12 6 -1 13 7 -1 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', 'C8H15NO5', 205.097, 'W', 'tt08_4868_67-diepi28', 4903, '', '', '1', 55, NULL, NULL),
(19538, '6-epi-Casuarine', '', 'Alkaloids', 'Pyrrolizidines', '', '[H][C@:7001]12[C@@H:7](O)[C@@H:6](O)[CH2:5]N1[C@H:3]([CH2:8]O)[C@@H:2](O)[C@@H:1]2O', '[H][C@]12[C@@H](O)[C@@H](O)CN1[C@H](CO)[C@@H](O)[C@@H]2O', '[H][C@:69]12[C@@H:71](O)[C@@H:76](O)[CH2:57]N1[C@H:72]([CH2:63]O)[C@@H:79](O)[C@@H:74]2O', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C:8 19.06 -13.77 C:5 15.92 -12.41 C:6 15.07 -11.27 C:2 19.45 -11.27 C:7 15.92 -10.10 C:1 18.62 -10.10 C:3 18.62 -12.41 N 17.27 -11.98 C:7001 17.27 -10.54 15 1 -1 2 7 1 9 3 -2 10 4 -2 11 5 -2 12 6 -1 13 7 -1 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C 19.06 -13.77 C 15.92 -12.41 C 15.07 -11.27 C 19.45 -11.27 C 15.92 -10.10 C 18.62 -10.10 C 18.62 -12.41 N 17.27 -11.98 C 17.27 -10.54 15 1 -1 2 7 1 9 3 -2 10 4 -2 11 5 -2 12 6 -1 13 7 -1 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', '15 16 H 17.27 -9.52 O 20.46 -14.06 O 13.65 -11.27 O 20.87 -11.27 O 15.48 -8.74 O 19.06 -8.74 C:63 19.06 -13.77 C:57 15.92 -12.41 C:76 15.07 -11.27 C:79 19.45 -11.27 C:71 15.92 -10.10 C:74 18.62 -10.10 C:72 18.62 -12.41 N 17.27 -11.98 C:69 17.27 -10.54 15 1 -1 2 7 1 9 3 -2 10 4 -2 11 5 -2 12 6 -1 13 7 -1 8 9 1 8 14 1 9 11 1 10 12 1 10 13 1 11 15 1 12 15 1 13 14 1 14 15 1', 'C8H15NO5', 205.097, 'W', 'tt08_4868_7-epi28', 4903, '', '', '1', 55, NULL, NULL),
(19539, '', '(1R,2S,6S,7R,8R,8aR)-Octahydroindolizine-1,2,6,7,8-pentol', 'Alkaloids', 'Indolizidines', '', '[H][C@:8001]12[C@@H:1](O)[C@@H:2](O)[CH2:3]N1[CH2:5][C@H:6](O)[C@@H:7](O)[C@@H:8]2O', '[H][C@]12[C@@H](O)[C@@H](O)CN1C[C@H](O)[C@@H](O)[C@@H]2O', '[H][C@:71]12[C@@H:70](O)[C@@H:70](O)[CH2:60]N1[CH2:56][C@H:70](O)[C@@H:79](O)[C@@H:69]2O', '15 16 H 17.27 -10.36 O 13.56 -13.51 O 20.89 -12.10 O 13.56 -10.68 O 19.07 -9.61 O 16.07 -9.27 C:5 16.04 -13.54 C:3 18.63 -13.26 C:6 14.78 -12.82 C:2 19.48 -12.10 C:7 14.78 -11.38 C:1 18.63 -10.94 C:8 16.04 -10.68 N 17.27 -12.82 C:8001 17.27 -11.38 15 1 -2 9 2 -2 10 3 -1 11 4 -1 12 5 -1 13 6 -2 7 9 1 7 14 1 8 10 1 8 14 1 9 11 1 10 12 1 11 13 1 12 15 1 13 15 1 14 15 1', '15 16 H 17.27 -10.36 O 13.56 -13.51 O 20.89 -12.10 O 13.56 -10.68 O 19.07 -9.61 O 16.07 -9.27 C 16.04 -13.54 C 18.63 -13.26 C 14.78 -12.82 C 19.48 -12.10 C 14.78 -11.38 C 18.63 -10.94 C 16.04 -10.68 N 17.27 -12.82 C 17.27 -11.38 15 1 -2 9 2 -2 10 3 -1 11 4 -1 12 5 -1 13 6 -2 7 9 1 7 14 1 8 10 1 8 14 1 9 11 1 10 12 1 11 13 1 12 15 1 13 15 1 14 15 1', '15 16 H 17.27 -10.36 O 13.56 -13.51 O 20.89 -12.10 O 13.56 -10.68 O 19.07 -9.61 O 16.07 -9.27 C:56 16.04 -13.54 C:60 18.63 -13.26 C:70 14.78 -12.82 C:70 19.48 -12.10 C:79 14.78 -11.38 C:70 18.63 -10.94 C:69 16.04 -10.68 N 17.27 -12.82 C:71 17.27 -11.38 15 1 -2 9 2 -2 10 3 -1 11 4 -1 12 5 -1 13 6 -2 7 9 1 7 14 1 8 10 1 8 14 1 9 11 1 10 12 1 11 13 1 12 15 1 13 15 1 14 15 1', 'C8H15NO5', 205.097, 'W', 'tt08_4868_12_diepi_1', 4903, '', '', '1', 55, NULL, NULL),
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(19553, 'Solandelactone E', '', 'Lipids', 'Oxylipins', '', '[CH3:22][CH2:21][CH2:20][CH2:19][CH2:18][CH:17]=[CH:16][CH2:15][C@H:14](O)[CH:13]=[CH:12][C@H:11](O)[C@@H:10]1[CH2:9][C@H:8]1[C@H:7]2[CH2:6][CH:5]=[CH:4][CH2:3][CH2:2][C:1](=O)O2', 'CCCCCC=CC[C@H](O)C=C[C@H](O)[C@@H]1C[C@H]1[C@H]2CC=CCCC(=O)O2', '[CH3:14][CH2:23][CH2:32][CH2:29][CH2:27][CH:133]=[CH:124][CH2:35][C@H:71](O)[CH:133]=[CH:134][C@H:75](O)[C@@H:23]1[CH2:88][C@H:21]1[C@H:81]2[CH2:34][CH:128]=[CH:132][CH2:24][CH2:38][C:177](=O)O2', '26 27 C:22 10.73 -14.87 O 23.31 -7.95 O 14.35 -14.11 O 19.18 -12.66 C:17 11.90 -10.01 C:4 22.78 -12.66 C:16 13.14 -10.69 C:5 21.34 -12.66 C:13 15.54 -12.03 C:12 16.77 -12.70 C:21 11.93 -14.18 C:18 10.73 -10.72 C:3 23.76 -11.66 C:20 11.93 -12.80 C:19 10.73 -12.11 C:15 13.14 -12.08 C:6 20.35 -11.66 C:2 23.76 -10.27 C:9 17.73 -9.17 O 21.34 -9.25 C:1 22.78 -9.25 C:14 14.35 -12.74 C:11 17.97 -11.99 C:7 20.35 -10.27 C:10 17.97 -10.59 C:8 19.05 -9.71 1 11 1 2 21 2 22 3 -1 23 4 -1 5 7 2 5 12 1 6 8 2 6 13 1 7 16 1 8 17 1 9 10 2 9 22 1 10 23 1 11 14 1 12 15 1 13 18 1 14 15 1 16 22 1 17 24 1 18 21 1 25 19 -2 26 19 -1 20 21 1 24 20 -2 23 25 1 24 26 1 25 26 1', '26 27 C 10.73 -14.87 O 23.31 -7.95 O 14.35 -14.11 O 19.18 -12.66 C 11.90 -10.01 C 22.78 -12.66 C 13.14 -10.69 C 21.34 -12.66 C 15.54 -12.03 C 16.77 -12.70 C 11.93 -14.18 C 10.73 -10.72 C 23.76 -11.66 C 11.93 -12.80 C 10.73 -12.11 C 13.14 -12.08 C 20.35 -11.66 C 23.76 -10.27 C 17.73 -9.17 O 21.34 -9.25 C 22.78 -9.25 C 14.35 -12.74 C 17.97 -11.99 C 20.35 -10.27 C 17.97 -10.59 C 19.05 -9.71 1 11 1 2 21 2 22 3 -1 23 4 -1 5 7 2 5 12 1 6 8 2 6 13 1 7 16 1 8 17 1 9 10 2 9 22 1 10 23 1 11 14 1 12 15 1 13 18 1 14 15 1 16 22 1 17 24 1 18 21 1 25 19 -2 26 19 -1 20 21 1 24 20 -2 23 25 1 24 26 1 25 26 1', '26 27 C:14 10.73 -14.87 O 23.31 -7.95 O 14.35 -14.11 O 19.18 -12.66 C:133 11.90 -10.01 C:132 22.78 -12.66 C:124 13.14 -10.69 C:128 21.34 -12.66 C:133 15.54 -12.03 C:134 16.77 -12.70 C:23 11.93 -14.18 C:27 10.73 -10.72 C:24 23.76 -11.66 C:32 11.93 -12.80 C:29 10.73 -12.11 C:35 13.14 -12.08 C:34 20.35 -11.66 C:38 23.76 -10.27 C:8 17.73 -9.17 O 21.34 -9.25 C:177 22.78 -9.25 C:71 14.35 -12.74 C:75 17.97 -11.99 C:81 20.35 -10.27 C:23 17.97 -10.59 C:21 19.05 -9.71 1 11 1 2 21 2 22 3 -1 23 4 -1 5 7 2 5 12 1 6 8 2 6 13 1 7 16 1 8 17 1 9 10 2 9 22 1 10 23 1 11 14 1 12 15 1 13 18 1 14 15 1 16 22 1 17 24 1 18 21 1 25 19 -2 26 19 -1 20 21 1 24 20 -2 23 25 1 24 26 1 25 26 1', 'C22H34O4', 362.233, 'C', 'jo08_391_3', 4907, '', '', '1', 55, NULL, NULL),
(19554, 'Solandelactone F', '', 'Lipids', 'Oxylipins', '', '[CH3:22][CH2:21][CH2:20][CH2:19][CH2:18][CH:17]=[CH:16][CH2:15][C@H:14](O)[CH:13]=[CH:12][C@@H:11](O)[C@@H:10]1[CH2:9][C@H:8]1[C@H:7]2[CH2:6][CH:5]=[CH:4][CH2:3][CH2:2][C:1](=O)O2', 'CCCCCC=CC[C@H](O)C=C[C@@H](O)[C@@H]1C[C@H]1[C@H]2CC=CCCC(=O)O2', '[CH3:14][CH2:23][CH2:32][CH2:29][CH2:27][CH:134]=[CH:124][CH2:35][C@H:72](O)[CH:133]=[CH:134][C@@H:75](O)[C@@H:24]1[CH2:99][C@H:20]1[C@H:81]2[CH2:34][CH:128]=[CH:132][CH2:24][CH2:38][C:177](=O)O2', '26 27 C:22 10.73 -14.87 O 23.31 -7.95 O 14.35 -14.11 O 19.18 -12.66 C:17 11.90 -10.01 C:4 22.78 -12.66 C:16 13.14 -10.69 C:5 21.34 -12.66 C:13 15.54 -12.03 C:12 16.77 -12.70 C:21 11.93 -14.18 C:18 10.73 -10.72 C:3 23.76 -11.66 C:20 11.93 -12.80 C:19 10.73 -12.11 C:15 13.14 -12.08 C:6 20.35 -11.66 C:2 23.76 -10.27 C:9 17.73 -9.17 O 21.34 -9.25 C:1 22.78 -9.25 C:14 14.35 -12.74 C:11 17.97 -11.99 C:7 20.35 -10.27 C:10 17.97 -10.59 C:8 19.05 -9.71 1 11 1 2 21 2 22 3 -1 23 4 -2 5 7 2 5 12 1 6 8 2 6 13 1 7 16 1 8 17 1 9 10 2 9 22 1 10 23 1 11 14 1 12 15 1 13 18 1 14 15 1 16 22 1 17 24 1 18 21 1 25 19 -2 26 19 -1 20 21 1 24 20 -2 23 25 1 24 26 1 25 26 1', '26 27 C 10.73 -14.87 O 23.31 -7.95 O 14.35 -14.11 O 19.18 -12.66 C 11.90 -10.01 C 22.78 -12.66 C 13.14 -10.69 C 21.34 -12.66 C 15.54 -12.03 C 16.77 -12.70 C 11.93 -14.18 C 10.73 -10.72 C 23.76 -11.66 C 11.93 -12.80 C 10.73 -12.11 C 13.14 -12.08 C 20.35 -11.66 C 23.76 -10.27 C 17.73 -9.17 O 21.34 -9.25 C 22.78 -9.25 C 14.35 -12.74 C 17.97 -11.99 C 20.35 -10.27 C 17.97 -10.59 C 19.05 -9.71 1 11 1 2 21 2 22 3 -1 23 4 -2 5 7 2 5 12 1 6 8 2 6 13 1 7 16 1 8 17 1 9 10 2 9 22 1 10 23 1 11 14 1 12 15 1 13 18 1 14 15 1 16 22 1 17 24 1 18 21 1 25 19 -2 26 19 -1 20 21 1 24 20 -2 23 25 1 24 26 1 25 26 1', '26 27 C:14 10.73 -14.87 O 23.31 -7.95 O 14.35 -14.11 O 19.18 -12.66 C:134 11.90 -10.01 C:132 22.78 -12.66 C:124 13.14 -10.69 C:128 21.34 -12.66 C:133 15.54 -12.03 C:134 16.77 -12.70 C:23 11.93 -14.18 C:27 10.73 -10.72 C:24 23.76 -11.66 C:32 11.93 -12.80 C:29 10.73 -12.11 C:35 13.14 -12.08 C:34 20.35 -11.66 C:38 23.76 -10.27 C:9 17.73 -9.17 O 21.34 -9.25 C:177 22.78 -9.25 C:72 14.35 -12.74 C:75 17.97 -11.99 C:81 20.35 -10.27 C:24 17.97 -10.59 C:20 19.05 -9.71 1 11 1 2 21 2 22 3 -1 23 4 -2 5 7 2 5 12 1 6 8 2 6 13 1 7 16 1 8 17 1 9 10 2 9 22 1 10 23 1 11 14 1 12 15 1 13 18 1 14 15 1 16 22 1 17 24 1 18 21 1 25 19 -2 26 19 -1 20 21 1 24 20 -2 23 25 1 24 26 1 25 26 1', 'C22H34O4', 362.233, 'C', 'jo08_391_7', 4907, '', '', '1', 55, NULL, NULL),
(19555, 'Stemonidine', '(2R,4R,3’S,8’R,9a’S)-8’-Methoxy-4-methyl-3’-[(2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl] hexahydro-3H-spiro{furan-2,9’-pyrrolo[1,2-a]azepine}-5(4H,6’H)-one', 'Alkaloids', 'Stemona', 'Croomines', '[H][C@@:14]4([C@:3]1([H])[CH2:2][CH2:1][C@:9001]2([H])N1[CH2:5][CH2:6][CH2:7][C@@H:8](O[CH3:8001])[C@@:9]23[CH2:10][C@@H:11]([CH3:13])[C:12](=O)O3)[CH2:15][C@H:16]([CH3:18])[C:17](=O)O4', '[H][C@@]4([C@]1([H])CC[C@]2([H])N1CCC[C@@H](OC)[C@@]23C[C@@H](C)C(=O)O3)C[C@H](C)C(=O)O4', '[H][C@@:79]4([C@:69]1([H])[CH2:27][CH2:25][C@:69]2([H])N1[CH2:52][CH2:28][CH2:27][C@@H:87](O[CH3:58])[C@@:91]23[CH2:36][C@@H:36]([CH3:17])[C:181](=O)O3)[CH2:36][C@H:35]([CH3:15])[C:180](=O)O4', '28 31 H 19.97 -12.72 H 18.27 -12.82 H 17.43 -9.34 C:8001 12.60 -8.68 C:18 21.88 -16.22 C:13 18.62 -6.35 O 18.84 -17.18 O 15.41 -5.68 C:6 14.88 -12.22 C:7 14.25 -10.94 C:5 16.33 -12.55 C:2 19.70 -10.90 C:1 18.84 -9.72 C:15 20.72 -13.90 C:10 17.65 -8.64 O 13.99 -8.50 O 18.48 -14.64 O 15.34 -8.22 C:17 19.34 -15.82 C:12 16.07 -7.01 C:16 20.72 -15.36 C:11 17.65 -7.28 C:8 14.88 -9.63 N 17.43 -11.63 C:14 19.31 -13.46 C:3 18.84 -12.09 C:9001 17.43 -10.16 C:9 16.33 -9.31 25 1 -1 26 2 -2 27 3 -1 4 16 1 21 5 -2 22 6 -2 7 19 2 8 20 2 9 10 1 9 11 1 10 23 1 11 24 1 12 13 1 12 26 1 13 27 1 14 21 1 14 25 1 15 22 1 28 15 -1 23 16 -1 17 19 1 17 25 1 18 20 1 28 18 -2 19 21 1 20 22 1 23 28 1 24 26 1 24 27 1 25 26 1 27 28 1', '28 31 H 19.97 -12.72 H 18.27 -12.82 H 17.43 -9.34 C 12.60 -8.68 C 21.88 -16.22 C 18.62 -6.35 O 18.84 -17.18 O 15.41 -5.68 C 14.88 -12.22 C 14.25 -10.94 C 16.33 -12.55 C 19.70 -10.90 C 18.84 -9.72 C 20.72 -13.90 C 17.65 -8.64 O 13.99 -8.50 O 18.48 -14.64 O 15.34 -8.22 C 19.34 -15.82 C 16.07 -7.01 C 20.72 -15.36 C 17.65 -7.28 C 14.88 -9.63 N 17.43 -11.63 C 19.31 -13.46 C 18.84 -12.09 C 17.43 -10.16 C 16.33 -9.31 25 1 -1 26 2 -2 27 3 -1 4 16 1 21 5 -2 22 6 -2 7 19 2 8 20 2 9 10 1 9 11 1 10 23 1 11 24 1 12 13 1 12 26 1 13 27 1 14 21 1 14 25 1 15 22 1 28 15 -1 23 16 -1 17 19 1 17 25 1 18 20 1 28 18 -2 19 21 1 20 22 1 23 28 1 24 26 1 24 27 1 25 26 1 27 28 1', '28 31 H 19.97 -12.72 H 18.27 -12.82 H 17.43 -9.34 C:58 12.60 -8.68 C:15 21.88 -16.22 C:17 18.62 -6.35 O 18.84 -17.18 O 15.41 -5.68 C:28 14.88 -12.22 C:27 14.25 -10.94 C:52 16.33 -12.55 C:27 19.70 -10.90 C:25 18.84 -9.72 C:36 20.72 -13.90 C:36 17.65 -8.64 O 13.99 -8.50 O 18.48 -14.64 O 15.34 -8.22 C:180 19.34 -15.82 C:181 16.07 -7.01 C:35 20.72 -15.36 C:36 17.65 -7.28 C:87 14.88 -9.63 N 17.43 -11.63 C:79 19.31 -13.46 C:69 18.84 -12.09 C:69 17.43 -10.16 C:91 16.33 -9.31 25 1 -1 26 2 -2 27 3 -1 4 16 1 21 5 -2 22 6 -2 7 19 2 8 20 2 9 10 1 9 11 1 10 23 1 11 24 1 12 13 1 12 26 1 13 27 1 14 21 1 14 25 1 15 22 1 28 15 -1 23 16 -1 17 19 1 17 25 1 18 20 1 28 18 -2 19 21 1 20 22 1 23 28 1 24 26 1 24 27 1 25 26 1 27 28 1', 'C19H29NO5', 351.231, 'C', 'ol07_1769_2', 4908, '', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(19573, '', '2,3-dihydro-5-hydroxy-2-(1-methylethenyl)-7H-pyrano[2,3-g][1,4]benzodioxin-7-one', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@:6]1([C@H:7]([CH3:14])[CH2:8][CH:9]=[CH:10][C:11]([CH3:13])([CH3:12])O)[CH2:5][C@H:4](O[C:4001]([CH3:4002])=O)[C@H:3]([CH3:15])[CH2:2][C@@H:1]1O[C:1001](=O)[C:1002]([CH3:1005])=[CH:1003][CH3:1004]', '[H][C@]1([C@H](C)CC=CC(C)(C)O)C[C@H](OC(C)=O)[C@H](C)C[C@@H]1OC(=O)C(C)=CC', '[H][C@:39]1([C@H:31]([CH3:14])[CH2:38][CH:126]=[CH:140][C:71]([CH3:30])([CH3:30])O)[CH2:28][C@H:73](O[C:171]([CH3:21])=O)[C@H:34]([CH3:18])[CH2:35][C@@H:73]1O[C:168](=O)[C:128]([CH3:16])=[CH:138][CH3:21]', '28 28 H 15.99 -10.01 C:1004 11.13 -6.86 C:4002 13.55 -16.72 C:1005 14.78 -6.16 C:15 12.31 -13.22 C:14 17.21 -8.96 C:13 23.42 -11.08 C:12 22.18 -8.96 O 12.35 -14.62 O 12.35 -8.96 O 23.38 -9.64 C:1003 12.35 -6.16 C:9 19.69 -10.36 C:10 20.97 -11.08 C:8 18.45 -11.08 C:2 13.58 -11.08 C:5 15.99 -12.50 O 14.78 -14.62 O 14.78 -8.96 C:4001 13.55 -15.32 C:1002 13.55 -6.86 C:1001 13.55 -8.26 C:3 13.58 -12.50 C:7 17.21 -10.36 C:4 14.78 -13.22 C:1 14.78 -10.36 C:11 22.18 -10.36 C:6 15.99 -11.08 28 1 -2 2 12 1 3 20 1 4 21 1 23 5 -2 24 6 -2 7 27 1 8 27 1 9 20 2 10 22 2 11 27 1 12 21 2 13 14 2 13 15 1 14 27 1 15 24 1 16 23 1 16 26 1 17 25 1 17 28 1 18 20 1 25 18 -2 19 22 1 26 19 -2 21 22 1 23 25 1 24 28 1 26 28 1', '28 28 H 15.99 -10.01 C 11.13 -6.86 C 13.55 -16.72 C 14.78 -6.16 C 12.31 -13.22 C 17.21 -8.96 C 23.42 -11.08 C 22.18 -8.96 O 12.35 -14.62 O 12.35 -8.96 O 23.38 -9.64 C 12.35 -6.16 C 19.69 -10.36 C 20.97 -11.08 C 18.45 -11.08 C 13.58 -11.08 C 15.99 -12.50 O 14.78 -14.62 O 14.78 -8.96 C 13.55 -15.32 C 13.55 -6.86 C 13.55 -8.26 C 13.58 -12.50 C 17.21 -10.36 C 14.78 -13.22 C 14.78 -10.36 C 22.18 -10.36 C 15.99 -11.08 28 1 -2 2 12 1 3 20 1 4 21 1 23 5 -2 24 6 -2 7 27 1 8 27 1 9 20 2 10 22 2 11 27 1 12 21 2 13 14 2 13 15 1 14 27 1 15 24 1 16 23 1 16 26 1 17 25 1 17 28 1 18 20 1 25 18 -2 19 22 1 26 19 -2 21 22 1 23 25 1 24 28 1 26 28 1', '28 28 H 15.99 -10.01 C:21 11.13 -6.86 C:21 13.55 -16.72 C:16 14.78 -6.16 C:18 12.31 -13.22 C:14 17.21 -8.96 C:30 23.42 -11.08 C:30 22.18 -8.96 O 12.35 -14.62 O 12.35 -8.96 O 23.38 -9.64 C:138 12.35 -6.16 C:126 19.69 -10.36 C:140 20.97 -11.08 C:38 18.45 -11.08 C:35 13.58 -11.08 C:28 15.99 -12.50 O 14.78 -14.62 O 14.78 -8.96 C:171 13.55 -15.32 C:128 13.55 -6.86 C:168 13.55 -8.26 C:34 13.58 -12.50 C:31 17.21 -10.36 C:73 14.78 -13.22 C:73 14.78 -10.36 C:71 22.18 -10.36 C:39 15.99 -11.08 28 1 -2 2 12 1 3 20 1 4 21 1 23 5 -2 24 6 -2 7 27 1 8 27 1 9 20 2 10 22 2 11 27 1 12 21 2 13 14 2 13 15 1 14 27 1 15 24 1 16 23 1 16 26 1 17 25 1 17 28 1 18 20 1 25 18 -2 19 22 1 26 19 -2 21 22 1 23 25 1 24 28 1 26 28 1', 'C22H36O5', 380.24, 'C', 'cb06_783_3', 4915, '', '', '1', 55, NULL, NULL),
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(19575, '', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH2:104]=[C:103]([CH3:105])[CH:102]3[CH2:101]O[c:7]2[c:6]([cH:5][c:10]1[cH:4][cH:3][c:2](=O)o[c:9]1[c:8]2O[C:8001]([CH3:8002])=O)O3', 'C=C(C)C3COc2c(cc1ccc(=O)oc1c2OC(C)=O)O3', '[CH2:115]=[C:139]([CH3:19])[CH:76]3[CH2:68]O[c:141]2[c:141]([cH:111][c:112]1[cH:143][cH:115][c:160](=O)o[c:140]1[c:126]2O[C:168]([CH3:20])=O)O3', '22 24 C:104 13.01 -15.30 C:8002 19.08 -7.59 C:105 11.80 -13.19 O 20.29 -9.69 O 22.71 -11.09 C:3 21.50 -13.19 C:4 20.29 -13.89 C:5 17.87 -13.89 C:101 14.23 -11.79 O 15.44 -11.09 O 17.87 -9.69 O 15.44 -13.89 O 20.29 -11.09 C:8001 19.08 -8.99 C:103 13.01 -13.89 C:6 16.65 -13.19 C:7 16.65 -11.79 C:8 17.87 -11.09 C:2 21.50 -11.79 C:10 19.08 -13.19 C:9 19.08 -11.79 C:102 14.23 -13.19 1 15 2 2 14 1 3 15 1 4 14 2 5 19 2 6 7 2 6 19 1 7 20 1 8 16 2 8 20 1 9 10 1 9 22 1 10 17 1 11 14 1 11 18 1 12 16 1 12 22 1 13 19 1 13 21 1 15 22 1 16 17 1 17 18 2 18 21 1 20 21 2', '22 24 C 13.01 -15.30 C 19.08 -7.59 C 11.80 -13.19 O 20.29 -9.69 O 22.71 -11.09 C 21.50 -13.19 C 20.29 -13.89 C 17.87 -13.89 C 14.23 -11.79 O 15.44 -11.09 O 17.87 -9.69 O 15.44 -13.89 O 20.29 -11.09 C 19.08 -8.99 C 13.01 -13.89 C 16.65 -13.19 C 16.65 -11.79 C 17.87 -11.09 C 21.50 -11.79 C 19.08 -13.19 C 19.08 -11.79 C 14.23 -13.19 1 15 2 2 14 1 3 15 1 4 14 2 5 19 2 6 7 2 6 19 1 7 20 1 8 16 2 8 20 1 9 10 1 9 22 1 10 17 1 11 14 1 11 18 1 12 16 1 12 22 1 13 19 1 13 21 1 15 22 1 16 17 1 17 18 2 18 21 1 20 21 2', '22 24 C:115 13.01 -15.30 C:20 19.08 -7.59 C:19 11.80 -13.19 O 20.29 -9.69 O 22.71 -11.09 C:115 21.50 -13.19 C:143 20.29 -13.89 C:111 17.87 -13.89 C:68 14.23 -11.79 O 15.44 -11.09 O 17.87 -9.69 O 15.44 -13.89 O 20.29 -11.09 C:168 19.08 -8.99 C:139 13.01 -13.89 C:141 16.65 -13.19 C:141 16.65 -11.79 C:126 17.87 -11.09 C:160 21.50 -11.79 C:112 19.08 -13.19 C:140 19.08 -11.79 C:76 14.23 -13.19 1 15 2 2 14 1 3 15 1 4 14 2 5 19 2 6 7 2 6 19 1 7 20 1 8 16 2 8 20 1 9 10 1 9 22 1 10 17 1 11 14 1 11 18 1 12 16 1 12 22 1 13 19 1 13 21 1 15 22 1 16 17 1 17 18 2 18 21 1 20 21 2', 'C16H14O6', 302.168, 'C', 'cb06_783_4a', 4915, '', '', '1', 55, NULL, NULL),
(19576, 'p-Methoxythymol acetate', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:6001]O[c:6]1[cH:5][c:4]([CH:8]([CH3:9])[CH3:10])[c:3](O[C:3001]([CH3:3002])=O)[cH:2][c:1]1[CH3:7]', 'COc1cc(C(C)C)c(OC(C)=O)cc1C', '[CH3:56]O[c:156]1[cH:108][c:138]([CH:28]([CH3:23])[CH3:23])[c:141](O[C:170]([CH3:21])=O)[cH:124][c:125]1[CH3:16]', '16 16 C:6001 13.60 -8.25 C:3002 20.88 -12.45 C:7 16.03 -8.25 C:9 17.24 -14.55 C:10 14.81 -14.55 O 19.67 -10.35 C:2 17.24 -10.35 C:5 14.81 -11.75 O 13.60 -9.65 O 18.45 -12.45 C:3001 19.67 -11.75 C:1 16.03 -9.65 C:6 14.81 -10.35 C:3 17.24 -11.75 C:4 16.03 -12.45 C:8 16.03 -13.85 1 9 1 2 11 1 3 12 1 4 16 1 5 16 1 6 11 2 7 12 1 7 14 2 8 13 1 8 15 2 9 13 1 10 11 1 10 14 1 12 13 2 14 15 1 15 16 1', '16 16 C 13.60 -8.25 C 20.88 -12.45 C 16.03 -8.25 C 17.24 -14.55 C 14.81 -14.55 O 19.67 -10.35 C 17.24 -10.35 C 14.81 -11.75 O 13.60 -9.65 O 18.45 -12.45 C 19.67 -11.75 C 16.03 -9.65 C 14.81 -10.35 C 17.24 -11.75 C 16.03 -12.45 C 16.03 -13.85 1 9 1 2 11 1 3 12 1 4 16 1 5 16 1 6 11 2 7 12 1 7 14 2 8 13 1 8 15 2 9 13 1 10 11 1 10 14 1 12 13 2 14 15 1 15 16 1', '16 16 C:56 13.60 -8.25 C:21 20.88 -12.45 C:16 16.03 -8.25 C:23 17.24 -14.55 C:23 14.81 -14.55 O 19.67 -10.35 C:124 17.24 -10.35 C:108 14.81 -11.75 O 13.60 -9.65 O 18.45 -12.45 C:170 19.67 -11.75 C:125 16.03 -9.65 C:156 14.81 -10.35 C:141 17.24 -11.75 C:138 16.03 -12.45 C:28 16.03 -13.85 1 9 1 2 11 1 3 12 1 4 16 1 5 16 1 6 11 2 7 12 1 7 14 2 8 13 1 8 15 2 9 13 1 10 11 1 10 14 1 12 13 2 14 15 1 15 16 1', 'C13H18O3', 222.137, 'C', 'cpb06_1465_2', 4916, '', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(19587, '', '(2S*,3S*,6S*)-3-Bromo-2-chloro-2,3-dihydro-6,10-dihydroxy-α-bisabolene[(1S*,3S*,4S*)-4-bromo-3-chloro-1-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4-methylcyclohexanol]', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH2:12]=[C:11]([CH3:13])[CH:10](O)[CH2:9][CH2:8][C:7](=[CH2:14])[C@:6]1(O)[CH2:5][CH2:4][C@:3]([CH3:15])(Br)[C@@H:2](Cl)[CH2:1]1', 'C=C(C)C(O)CCC(=C)[C@]1(O)CC[C@](C)(Br)[C@@H](Cl)C1', '[CH2:111]=[C:148]([CH3:15])[CH:75](O)[CH2:33][CH2:25][C:149](=[CH2:113])[C@:86]1(O)[CH2:29][CH2:40][C@:68]([CH3:24])(Br)[C@@H:67](Cl)[CH2:40]1', '19 19 C:12 21.49 -8.98 C:14 16.58 -8.98 C:13 22.72 -11.06 C:15 11.73 -13.18 O 20.30 -12.47 O 15.39 -9.69 Cl 11.76 -10.36 Br 12.95 -13.85 C:8 17.80 -11.06 C:9 19.03 -10.36 C:4 14.15 -13.18 C:5 15.36 -12.47 C:1 14.15 -10.36 C:11 21.49 -10.36 C:7 16.58 -10.36 C:10 20.30 -11.06 C:2 12.95 -11.06 C:3 12.95 -12.47 C:6 15.36 -11.06 1 14 2 2 15 2 3 14 1 18 4 -1 5 16 1 19 6 -1 17 7 -1 18 8 -2 9 10 1 9 15 1 10 16 1 11 12 1 11 18 1 12 19 1 13 17 1 13 19 1 14 16 1 15 19 1 17 18 1', '19 19 C 21.49 -8.98 C 16.58 -8.98 C 22.72 -11.06 C 11.73 -13.18 O 20.30 -12.47 O 15.39 -9.69 Cl 11.76 -10.36 Br 12.95 -13.85 C 17.80 -11.06 C 19.03 -10.36 C 14.15 -13.18 C 15.36 -12.47 C 14.15 -10.36 C 21.49 -10.36 C 16.58 -10.36 C 20.30 -11.06 C 12.95 -11.06 C 12.95 -12.47 C 15.36 -11.06 1 14 2 2 15 2 3 14 1 18 4 -1 5 16 1 19 6 -1 17 7 -1 18 8 -2 9 10 1 9 15 1 10 16 1 11 12 1 11 18 1 12 19 1 13 17 1 13 19 1 14 16 1 15 19 1 17 18 1', '19 19 C:111 21.49 -8.98 C:113 16.58 -8.98 C:15 22.72 -11.06 C:24 11.73 -13.18 O 20.30 -12.47 O 15.39 -9.69 Cl 11.76 -10.36 Br 12.95 -13.85 C:25 17.80 -11.06 C:33 19.03 -10.36 C:40 14.15 -13.18 C:29 15.36 -12.47 C:40 14.15 -10.36 C:148 21.49 -10.36 C:149 16.58 -10.36 C:75 20.30 -11.06 C:67 12.95 -11.06 C:68 12.95 -12.47 C:86 15.36 -11.06 1 14 2 2 15 2 3 14 1 18 4 -1 5 16 1 19 6 -1 17 7 -1 18 8 -2 9 10 1 9 15 1 10 16 1 11 12 1 11 18 1 12 19 1 13 17 1 13 19 1 14 16 1 15 19 1 17 18 1', 'C15H24BrClO2', 351.516, 'C', 'np06_1113_3', 4918, '', '', '1', 55, NULL, NULL),
(19588, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH2:14]=[C:7]1[CH2:8][CH:9]([CH:10]=[C:11]([CH3:12])[CH3:13])O[C@@:6]12[CH2:5][CH2:4][C@:3]([CH3:15])(Br)[C@@H:2](Cl)[CH2:1]2', 'C=C1CC(C=C(C)C)O[C@@]12CC[C@](C)(Br)[C@@H](Cl)C2', '[CH2:105]=[C:155]1[CH2:33][CH:73]([CH:125]=[C:137]([CH3:26])[CH3:19])O[C@@:83]12[CH2:36][CH2:41][C@:68]([CH3:24])(Br)[C@@H:67](Cl)[CH2:46]2', '18 19 C:14 18.48 -14.22 C:12 20.90 -7.83 C:13 21.20 -10.24 C:15 13.29 -14.40 Cl 13.32 -11.58 Br 14.51 -15.07 C:10 18.96 -9.29 C:4 15.71 -14.40 C:5 16.92 -13.70 C:8 19.14 -11.79 C:1 15.71 -11.58 O 17.06 -10.88 C:11 20.35 -9.12 C:7 18.20 -12.85 C:2 14.51 -12.29 C:9 18.42 -10.58 C:3 14.51 -13.70 C:6 16.92 -12.29 1 14 2 2 13 1 3 13 1 17 4 -1 15 5 -1 17 6 -2 7 13 2 7 16 1 8 9 1 8 17 1 9 18 1 10 14 1 10 16 1 11 15 1 11 18 1 12 16 1 18 12 -2 18 14 -1 15 17 1', '18 19 C 18.48 -14.22 C 20.90 -7.83 C 21.20 -10.24 C 13.29 -14.40 Cl 13.32 -11.58 Br 14.51 -15.07 C 18.96 -9.29 C 15.71 -14.40 C 16.92 -13.70 C 19.14 -11.79 C 15.71 -11.58 O 17.06 -10.88 C 20.35 -9.12 C 18.20 -12.85 C 14.51 -12.29 C 18.42 -10.58 C 14.51 -13.70 C 16.92 -12.29 1 14 2 2 13 1 3 13 1 17 4 -1 15 5 -1 17 6 -2 7 13 2 7 16 1 8 9 1 8 17 1 9 18 1 10 14 1 10 16 1 11 15 1 11 18 1 12 16 1 18 12 -2 18 14 -1 15 17 1', '18 19 C:105 18.48 -14.22 C:26 20.90 -7.83 C:19 21.20 -10.24 C:24 13.29 -14.40 Cl 13.32 -11.58 Br 14.51 -15.07 C:125 18.96 -9.29 C:41 15.71 -14.40 C:36 16.92 -13.70 C:33 19.14 -11.79 C:46 15.71 -11.58 O 17.06 -10.88 C:137 20.35 -9.12 C:155 18.20 -12.85 C:67 14.51 -12.29 C:73 18.42 -10.58 C:68 14.51 -13.70 C:83 16.92 -12.29 1 14 2 2 13 1 3 13 1 17 4 -1 15 5 -1 17 6 -2 7 13 2 7 16 1 8 9 1 8 17 1 9 18 1 10 14 1 10 16 1 11 15 1 11 18 1 12 16 1 18 12 -2 18 14 -1 15 17 1', 'C15H22BrClO', 333.517, 'C', 'np06_1113_4', 4918, '', '', '1', 55, NULL, NULL),
(19589, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH2:14]=[C:7]1[CH2:8][C@@H:9]([CH:10]=[C:11]([CH3:12])[CH3:13])O[C@@:6]12[CH2:5][CH2:4][C@:3]([CH3:15])(Br)[C@@H:2](Cl)[CH2:1]2', 'C=C1C[C@@H](C=C(C)C)O[C@@]12CC[C@](C)(Br)[C@@H](Cl)C2', '[CH2:105]=[C:155]1[CH2:33][C@@H:73]([CH:125]=[C:138]([CH3:26])[CH3:19])O[C@@:83]12[CH2:33][CH2:41][C@:68]([CH3:24])(Br)[C@@H:68](Cl)[CH2:43]2', '18 19 C:14 18.48 -14.22 C:12 20.90 -7.83 C:13 21.20 -10.24 C:15 13.29 -14.40 Cl 13.32 -11.58 Br 14.51 -15.07 C:10 18.96 -9.29 C:4 15.71 -14.40 C:5 16.92 -13.70 C:8 19.14 -11.79 C:1 15.71 -11.58 O 17.06 -10.88 C:11 20.35 -9.12 C:7 18.20 -12.85 C:2 14.51 -12.29 C:9 18.42 -10.58 C:3 14.51 -13.70 C:6 16.92 -12.29 1 14 2 2 13 1 3 13 1 17 4 -1 15 5 -1 17 6 -2 7 13 2 16 7 -2 8 9 1 8 17 1 9 18 1 10 14 1 10 16 1 11 15 1 11 18 1 12 16 1 18 12 -2 18 14 -1 15 17 1', '18 19 C 18.48 -14.22 C 20.90 -7.83 C 21.20 -10.24 C 13.29 -14.40 Cl 13.32 -11.58 Br 14.51 -15.07 C 18.96 -9.29 C 15.71 -14.40 C 16.92 -13.70 C 19.14 -11.79 C 15.71 -11.58 O 17.06 -10.88 C 20.35 -9.12 C 18.20 -12.85 C 14.51 -12.29 C 18.42 -10.58 C 14.51 -13.70 C 16.92 -12.29 1 14 2 2 13 1 3 13 1 17 4 -1 15 5 -1 17 6 -2 7 13 2 16 7 -2 8 9 1 8 17 1 9 18 1 10 14 1 10 16 1 11 15 1 11 18 1 12 16 1 18 12 -2 18 14 -1 15 17 1', '18 19 C:105 18.48 -14.22 C:26 20.90 -7.83 C:19 21.20 -10.24 C:24 13.29 -14.40 Cl 13.32 -11.58 Br 14.51 -15.07 C:125 18.96 -9.29 C:41 15.71 -14.40 C:33 16.92 -13.70 C:33 19.14 -11.79 C:43 15.71 -11.58 O 17.06 -10.88 C:138 20.35 -9.12 C:155 18.20 -12.85 C:68 14.51 -12.29 C:73 18.42 -10.58 C:68 14.51 -13.70 C:83 16.92 -12.29 1 14 2 2 13 1 3 13 1 17 4 -1 15 5 -1 17 6 -2 7 13 2 16 7 -2 8 9 1 8 17 1 9 18 1 10 14 1 10 16 1 11 15 1 11 18 1 12 16 1 18 12 -2 18 14 -1 15 17 1', 'C15H22BrClO', 333.517, 'C', 'np06_1113_5', 4918, '', '', '1', 55, NULL, NULL),
(19590, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@@:6]1([C@@:7]([CH3:14])(O)[CH2:8][CH2:9][CH:10]=[C:11]([CH3:12])[CH3:13])[CH2:5][CH2:4][C:3]([CH3:15])=[CH:2][C:1]1=O', '[H][C@@]1([C@@](C)(O)CCC=C(C)C)CCC(C)=CC1=O', '[H][C@@:52]1([C@@:74]([CH3:24])(O)[CH2:40][CH2:22][CH:124]=[C:131]([CH3:18])[CH3:26])[CH2:25][CH2:31][C:164]([CH3:24])=[CH:127][C:204]1=O', '18 18 H 15.38 -10.35 C:12 21.56 -9.30 C:13 22.80 -11.42 C:15 11.69 -13.55 C:14 17.30 -9.49 O 14.16 -9.30 O 15.89 -9.49 C:10 20.33 -11.42 C:2 12.93 -11.42 C:9 19.07 -10.70 C:4 14.16 -13.55 C:8 17.83 -11.42 C:5 15.38 -12.84 C:11 21.56 -10.70 C:3 12.93 -12.84 C:1 14.16 -10.70 C:7 16.60 -10.70 C:6 15.38 -11.42 18 1 -1 2 14 1 3 14 1 4 15 1 17 5 -2 6 16 2 17 7 -1 8 10 1 8 14 2 9 15 2 9 16 1 10 12 1 11 13 1 11 15 1 12 17 1 13 18 1 16 18 1 17 18 1', '18 18 H 15.38 -10.35 C 21.56 -9.30 C 22.80 -11.42 C 11.69 -13.55 C 17.30 -9.49 O 14.16 -9.30 O 15.89 -9.49 C 20.33 -11.42 C 12.93 -11.42 C 19.07 -10.70 C 14.16 -13.55 C 17.83 -11.42 C 15.38 -12.84 C 21.56 -10.70 C 12.93 -12.84 C 14.16 -10.70 C 16.60 -10.70 C 15.38 -11.42 18 1 -1 2 14 1 3 14 1 4 15 1 17 5 -2 6 16 2 17 7 -1 8 10 1 8 14 2 9 15 2 9 16 1 10 12 1 11 13 1 11 15 1 12 17 1 13 18 1 16 18 1 17 18 1', '18 18 H 15.38 -10.35 C:18 21.56 -9.30 C:26 22.80 -11.42 C:24 11.69 -13.55 C:24 17.30 -9.49 O 14.16 -9.30 O 15.89 -9.49 C:124 20.33 -11.42 C:127 12.93 -11.42 C:22 19.07 -10.70 C:31 14.16 -13.55 C:40 17.83 -11.42 C:25 15.38 -12.84 C:131 21.56 -10.70 C:164 12.93 -12.84 C:204 14.16 -10.70 C:74 16.60 -10.70 C:52 15.38 -11.42 18 1 -1 2 14 1 3 14 1 4 15 1 17 5 -2 6 16 2 17 7 -1 8 10 1 8 14 2 9 15 2 9 16 1 10 12 1 11 13 1 11 15 1 12 17 1 13 18 1 16 18 1 17 18 1', 'C15H24O2', 236.167, 'C', 'np06_1417_1', 4919, '', '', '1', 55, NULL, NULL),
(19591, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@:6]1([C@@:7]([CH3:14])(O)[CH2:8][CH2:9][CH:10]=[C:11]([CH3:12])[CH3:13])[CH2:5][CH2:4][C:3]([CH3:15])=[CH:2][C:1]1=O', '[H][C@]1([C@@](C)(O)CCC=C(C)C)CCC(C)=CC1=O', '[H][C@:55]1([C@@:74]([CH3:25])(O)[CH2:37][CH2:22][CH:125]=[C:131]([CH3:18])[CH3:26])[CH2:25][CH2:32][C:164]([CH3:24])=[CH:127][C:203]1=O', '18 18 H 15.38 -10.35 C:12 21.56 -9.30 C:13 22.80 -11.42 C:15 11.69 -13.55 C:14 17.30 -9.49 O 14.16 -9.30 O 15.89 -9.49 C:10 20.33 -11.42 C:2 12.93 -11.42 C:9 19.07 -10.70 C:4 14.16 -13.55 C:8 17.83 -11.42 C:5 15.38 -12.84 C:11 21.56 -10.70 C:3 12.93 -12.84 C:1 14.16 -10.70 C:7 16.60 -10.70 C:6 15.38 -11.42 18 1 -2 2 14 1 3 14 1 4 15 1 17 5 -2 6 16 2 17 7 -1 8 10 1 8 14 2 9 15 2 9 16 1 10 12 1 11 13 1 11 15 1 12 17 1 13 18 1 16 18 1 17 18 1', '18 18 H 15.38 -10.35 C 21.56 -9.30 C 22.80 -11.42 C 11.69 -13.55 C 17.30 -9.49 O 14.16 -9.30 O 15.89 -9.49 C 20.33 -11.42 C 12.93 -11.42 C 19.07 -10.70 C 14.16 -13.55 C 17.83 -11.42 C 15.38 -12.84 C 21.56 -10.70 C 12.93 -12.84 C 14.16 -10.70 C 16.60 -10.70 C 15.38 -11.42 18 1 -2 2 14 1 3 14 1 4 15 1 17 5 -2 6 16 2 17 7 -1 8 10 1 8 14 2 9 15 2 9 16 1 10 12 1 11 13 1 11 15 1 12 17 1 13 18 1 16 18 1 17 18 1', '18 18 H 15.38 -10.35 C:18 21.56 -9.30 C:26 22.80 -11.42 C:24 11.69 -13.55 C:25 17.30 -9.49 O 14.16 -9.30 O 15.89 -9.49 C:125 20.33 -11.42 C:127 12.93 -11.42 C:22 19.07 -10.70 C:32 14.16 -13.55 C:37 17.83 -11.42 C:25 15.38 -12.84 C:131 21.56 -10.70 C:164 12.93 -12.84 C:203 14.16 -10.70 C:74 16.60 -10.70 C:55 15.38 -11.42 18 1 -2 2 14 1 3 14 1 4 15 1 17 5 -2 6 16 2 17 7 -1 8 10 1 8 14 2 9 15 2 9 16 1 10 12 1 11 13 1 11 15 1 12 17 1 13 18 1 16 18 1 17 18 1', 'C15H24O2', 236.167, 'C', 'np06_1417_2', 4919, '', '', '1', 55, NULL, NULL),
(19592, 'Peroxylippidulcine A', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@@:6]1([C@@:7]([CH3:14])(O)[CH2:8][CH:9]=[CH:10][C:11]([CH3:12])([CH3:13])OO)[CH2:5][CH2:4][C:3]([CH3:15])=[CH:2][C:1]1=O', '[H][C@@]1([C@@](C)(O)CC=CC(C)(C)OO)CCC(C)=CC1=O', '[H][C@@:52]1([C@@:74]([CH3:24])(O)[CH2:43][CH:127]=[CH:137][C:82]([CH3:24])([CH3:24])OO)[CH2:25][CH2:31][C:164]([CH3:24])=[CH:127][C:204]1=O', '20 20 H 14.77 -10.35 C:15 11.08 -13.56 C:12 20.96 -9.31 C:13 22.20 -11.42 C:14 16.69 -9.50 O 13.55 -9.31 O 23.39 -10.70 O 15.28 -9.50 C:9 18.47 -10.70 C:10 19.73 -11.42 C:2 12.32 -11.42 C:4 13.55 -13.56 C:8 17.22 -11.42 C:5 14.77 -12.85 O 22.17 -10.00 C:3 12.32 -12.85 C:1 13.55 -10.70 C:11 20.96 -10.70 C:7 15.99 -10.70 C:6 14.77 -11.42 20 1 -1 2 16 1 3 18 1 4 18 1 19 5 -2 6 17 2 7 15 1 19 8 -1 9 10 2 9 13 1 10 18 1 11 16 2 11 17 1 12 14 1 12 16 1 13 19 1 14 20 1 15 18 1 17 20 1 19 20 1', '20 20 H 14.77 -10.35 C 11.08 -13.56 C 20.96 -9.31 C 22.20 -11.42 C 16.69 -9.50 O 13.55 -9.31 O 23.39 -10.70 O 15.28 -9.50 C 18.47 -10.70 C 19.73 -11.42 C 12.32 -11.42 C 13.55 -13.56 C 17.22 -11.42 C 14.77 -12.85 O 22.17 -10.00 C 12.32 -12.85 C 13.55 -10.70 C 20.96 -10.70 C 15.99 -10.70 C 14.77 -11.42 20 1 -1 2 16 1 3 18 1 4 18 1 19 5 -2 6 17 2 7 15 1 19 8 -1 9 10 2 9 13 1 10 18 1 11 16 2 11 17 1 12 14 1 12 16 1 13 19 1 14 20 1 15 18 1 17 20 1 19 20 1', '20 20 H 14.77 -10.35 C:24 11.08 -13.56 C:24 20.96 -9.31 C:24 22.20 -11.42 C:24 16.69 -9.50 O 13.55 -9.31 O 23.39 -10.70 O 15.28 -9.50 C:127 18.47 -10.70 C:137 19.73 -11.42 C:127 12.32 -11.42 C:31 13.55 -13.56 C:43 17.22 -11.42 C:25 14.77 -12.85 O 22.17 -10.00 C:164 12.32 -12.85 C:204 13.55 -10.70 C:82 20.96 -10.70 C:74 15.99 -10.70 C:52 14.77 -11.42 20 1 -1 2 16 1 3 18 1 4 18 1 19 5 -2 6 17 2 7 15 1 19 8 -1 9 10 2 9 13 1 10 18 1 11 16 2 11 17 1 12 14 1 12 16 1 13 19 1 14 20 1 15 18 1 17 20 1 19 20 1', 'C15H24O4', 268.166, 'C', 'np06_1417_3', 4919, '', '', '1', 55, NULL, NULL),
(19593, 'Peroxylippidulcine B', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@@:6]1([C@@:7]([CH3:14])(O)[CH2:8][CH2:9][C@@H:10](OO)[C:11](=[CH2:12])[CH3:13])[CH2:5][CH2:4][C:3]([CH3:15])=[CH:2][C:1]1=O', '[H][C@@]1([C@@](C)(O)CC[C@@H](OO)C(=C)C)CCC(C)=CC1=O', '[H][C@@:53]1([C@@:74]([CH3:23])(O)[CH2:35][CH2:24][C@@H:89](OO)[C:144](=[CH2:114])[CH3:18])[CH2:25][CH2:31][C:164]([CH3:24])=[CH:128][C:204]1=O', '20 20 H 15.37 -10.32 C:12 21.56 -9.28 C:13 22.80 -11.39 C:15 11.67 -13.53 C:14 17.29 -9.47 O 14.14 -9.28 O 19.16 -13.53 O 15.88 -9.47 C:2 12.91 -11.39 C:4 14.14 -13.53 C:9 19.07 -10.67 C:5 15.37 -12.82 C:8 17.82 -11.39 O 20.36 -12.79 C:11 21.56 -10.67 C:3 12.91 -12.82 C:1 14.14 -10.67 C:10 20.33 -11.39 C:6 15.37 -11.39 C:7 16.59 -10.67 19 1 -1 2 15 2 3 15 1 4 16 1 20 5 -2 6 17 2 7 14 1 20 8 -1 9 16 2 9 17 1 10 12 1 10 16 1 11 13 1 11 18 1 12 19 1 13 20 1 18 14 -2 15 18 1 17 19 1 19 20 1', '20 20 H 15.37 -10.32 C 21.56 -9.28 C 22.80 -11.39 C 11.67 -13.53 C 17.29 -9.47 O 14.14 -9.28 O 19.16 -13.53 O 15.88 -9.47 C 12.91 -11.39 C 14.14 -13.53 C 19.07 -10.67 C 15.37 -12.82 C 17.82 -11.39 O 20.36 -12.79 C 21.56 -10.67 C 12.91 -12.82 C 14.14 -10.67 C 20.33 -11.39 C 15.37 -11.39 C 16.59 -10.67 19 1 -1 2 15 2 3 15 1 4 16 1 20 5 -2 6 17 2 7 14 1 20 8 -1 9 16 2 9 17 1 10 12 1 10 16 1 11 13 1 11 18 1 12 19 1 13 20 1 18 14 -2 15 18 1 17 19 1 19 20 1', '20 20 H 15.37 -10.32 C:114 21.56 -9.28 C:18 22.80 -11.39 C:24 11.67 -13.53 C:23 17.29 -9.47 O 14.14 -9.28 O 19.16 -13.53 O 15.88 -9.47 C:128 12.91 -11.39 C:31 14.14 -13.53 C:24 19.07 -10.67 C:25 15.37 -12.82 C:35 17.82 -11.39 O 20.36 -12.79 C:144 21.56 -10.67 C:164 12.91 -12.82 C:204 14.14 -10.67 C:89 20.33 -11.39 C:53 15.37 -11.39 C:74 16.59 -10.67 19 1 -1 2 15 2 3 15 1 4 16 1 20 5 -2 6 17 2 7 14 1 20 8 -1 9 16 2 9 17 1 10 12 1 10 16 1 11 13 1 11 18 1 12 19 1 13 20 1 18 14 -2 15 18 1 17 19 1 19 20 1', 'C15H24O4', 268.166, 'C', 'np06_1417_4', 4919, '', '', '1', 55, NULL, NULL),
(19594, 'Peroxylippidulcine C', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@@:6]1([C@@:7]([CH3:14])(O)[CH2:8][CH2:9][C@H:10](OO)[C:11](=[CH2:12])[CH3:13])[CH2:5][CH2:4][C:3]([CH3:15])=[CH:2][C:1]1=O', '[H][C@@]1([C@@](C)(O)CC[C@H](OO)C(=C)C)CCC(C)=CC1=O', '[H][C@@:52]1([C@@:74]([CH3:24])(O)[CH2:36][CH2:24][C@H:89](OO)[C:144](=[CH2:114])[CH3:18])[CH2:25][CH2:31][C:164]([CH3:24])=[CH:128][C:204]1=O', '20 20 H 15.41 -10.36 C:12 21.59 -9.32 C:13 22.83 -11.43 C:15 11.71 -13.57 C:14 17.32 -9.51 O 14.18 -9.32 O 19.19 -13.57 O 15.92 -9.51 C:2 12.95 -11.43 C:4 14.18 -13.57 C:9 19.10 -10.71 C:5 15.41 -12.86 C:8 17.85 -11.43 O 20.39 -12.83 C:11 21.59 -10.71 C:3 12.95 -12.86 C:1 14.18 -10.71 C:10 20.36 -11.43 C:6 15.41 -11.43 C:7 16.63 -10.71 19 1 -1 2 15 2 3 15 1 4 16 1 20 5 -2 6 17 2 7 14 1 20 8 -1 9 16 2 9 17 1 10 12 1 10 16 1 11 13 1 11 18 1 12 19 1 13 20 1 18 14 -1 15 18 1 17 19 1 19 20 1', '20 20 H 15.41 -10.36 C 21.59 -9.32 C 22.83 -11.43 C 11.71 -13.57 C 17.32 -9.51 O 14.18 -9.32 O 19.19 -13.57 O 15.92 -9.51 C 12.95 -11.43 C 14.18 -13.57 C 19.10 -10.71 C 15.41 -12.86 C 17.85 -11.43 O 20.39 -12.83 C 21.59 -10.71 C 12.95 -12.86 C 14.18 -10.71 C 20.36 -11.43 C 15.41 -11.43 C 16.63 -10.71 19 1 -1 2 15 2 3 15 1 4 16 1 20 5 -2 6 17 2 7 14 1 20 8 -1 9 16 2 9 17 1 10 12 1 10 16 1 11 13 1 11 18 1 12 19 1 13 20 1 18 14 -1 15 18 1 17 19 1 19 20 1', '20 20 H 15.41 -10.36 C:114 21.59 -9.32 C:18 22.83 -11.43 C:24 11.71 -13.57 C:24 17.32 -9.51 O 14.18 -9.32 O 19.19 -13.57 O 15.92 -9.51 C:128 12.95 -11.43 C:31 14.18 -13.57 C:24 19.10 -10.71 C:25 15.41 -12.86 C:36 17.85 -11.43 O 20.39 -12.83 C:144 21.59 -10.71 C:164 12.95 -12.86 C:204 14.18 -10.71 C:89 20.36 -11.43 C:52 15.41 -11.43 C:74 16.63 -10.71 19 1 -1 2 15 2 3 15 1 4 16 1 20 5 -2 6 17 2 7 14 1 20 8 -1 9 16 2 9 17 1 10 12 1 10 16 1 11 13 1 11 18 1 12 19 1 13 20 1 18 14 -1 15 18 1 17 19 1 19 20 1', 'C15H24O4', 268.166, 'C', 'np06_1417_5', 4919, '', '', '1', 55, NULL, NULL),
(19595, 'Peroxyepilippidulcine B', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@:6]1([C@@:7]([CH3:14])(O)[CH2:8][CH2:9][C@@H:10](OO)[C:11](=[CH2:12])[CH3:13])[CH2:5][CH2:4][C:3]([CH3:15])=[CH:2][C:1]1=O', '[H][C@]1([C@@](C)(O)CC[C@@H](OO)C(=C)C)CCC(C)=CC1=O', '[H][C@:55]1([C@@:74]([CH3:25])(O)[CH2:33][CH2:25][C@@H:90](OO)[C:144](=[CH2:114])[CH3:17])[CH2:25][CH2:32][C:164]([CH3:24])=[CH:127][C:204]1=O', '20 20 H 15.41 -10.36 C:12 21.59 -9.32 C:13 22.83 -11.43 C:15 11.71 -13.57 C:14 17.32 -9.51 O 14.18 -9.32 O 19.19 -13.57 O 15.92 -9.51 C:2 12.95 -11.43 C:4 14.18 -13.57 C:9 19.10 -10.71 C:5 15.41 -12.86 C:8 17.85 -11.43 O 20.39 -12.83 C:11 21.59 -10.71 C:3 12.95 -12.86 C:1 14.18 -10.71 C:10 20.36 -11.43 C:6 15.41 -11.43 C:7 16.63 -10.71 19 1 -2 2 15 2 3 15 1 4 16 1 20 5 -2 6 17 2 7 14 1 20 8 -1 9 16 2 9 17 1 10 12 1 10 16 1 11 13 1 11 18 1 12 19 1 13 20 1 18 14 -2 15 18 1 17 19 1 19 20 1', '20 20 H 15.41 -10.36 C 21.59 -9.32 C 22.83 -11.43 C 11.71 -13.57 C 17.32 -9.51 O 14.18 -9.32 O 19.19 -13.57 O 15.92 -9.51 C 12.95 -11.43 C 14.18 -13.57 C 19.10 -10.71 C 15.41 -12.86 C 17.85 -11.43 O 20.39 -12.83 C 21.59 -10.71 C 12.95 -12.86 C 14.18 -10.71 C 20.36 -11.43 C 15.41 -11.43 C 16.63 -10.71 19 1 -2 2 15 2 3 15 1 4 16 1 20 5 -2 6 17 2 7 14 1 20 8 -1 9 16 2 9 17 1 10 12 1 10 16 1 11 13 1 11 18 1 12 19 1 13 20 1 18 14 -2 15 18 1 17 19 1 19 20 1', '20 20 H 15.41 -10.36 C:114 21.59 -9.32 C:17 22.83 -11.43 C:24 11.71 -13.57 C:25 17.32 -9.51 O 14.18 -9.32 O 19.19 -13.57 O 15.92 -9.51 C:127 12.95 -11.43 C:32 14.18 -13.57 C:25 19.10 -10.71 C:25 15.41 -12.86 C:33 17.85 -11.43 O 20.39 -12.83 C:144 21.59 -10.71 C:164 12.95 -12.86 C:204 14.18 -10.71 C:90 20.36 -11.43 C:55 15.41 -11.43 C:74 16.63 -10.71 19 1 -2 2 15 2 3 15 1 4 16 1 20 5 -2 6 17 2 7 14 1 20 8 -1 9 16 2 9 17 1 10 12 1 10 16 1 11 13 1 11 18 1 12 19 1 13 20 1 18 14 -2 15 18 1 17 19 1 19 20 1', 'C15H24O4', 268.166, 'C', 'np06_1417_6', 4919, '', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(19596, 'Epilippidulcine B', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@:6]1([C@@:7]([CH3:14])(O)[CH2:8][CH2:9][C@@H:10](O)[C:11](=[CH2:12])[CH3:13])[CH2:5][CH2:4][C:3]([CH3:15])=[CH:2][C:1]1=O', '[H][C@]1([C@@](C)(O)CC[C@@H](O)C(=C)C)CCC(C)=CC1=O', '[H][C@:56]1([C@@:74]([CH3:25])(O)[CH2:33][CH2:29][C@@H:76](O)[C:148](=[CH2:111])[CH3:18])[CH2:25][CH2:32][C:164]([CH3:24])=[CH:128][C:204]1=O', '19 19 H 15.41 -10.36 C:12 21.59 -9.32 C:13 22.83 -11.43 C:15 11.71 -13.57 C:14 17.32 -9.51 O 14.18 -9.32 O 20.39 -12.83 O 15.92 -9.51 C:2 12.95 -11.43 C:4 14.18 -13.57 C:9 19.10 -10.71 C:5 15.41 -12.86 C:8 17.85 -11.43 C:11 21.59 -10.71 C:3 12.95 -12.86 C:1 14.18 -10.71 C:10 20.36 -11.43 C:6 15.41 -11.43 C:7 16.63 -10.71 18 1 -2 2 14 2 3 14 1 4 15 1 19 5 -2 6 16 2 17 7 -2 19 8 -1 9 15 2 9 16 1 10 12 1 10 15 1 11 13 1 11 17 1 12 18 1 13 19 1 14 17 1 16 18 1 18 19 1', '19 19 H 15.41 -10.36 C 21.59 -9.32 C 22.83 -11.43 C 11.71 -13.57 C 17.32 -9.51 O 14.18 -9.32 O 20.39 -12.83 O 15.92 -9.51 C 12.95 -11.43 C 14.18 -13.57 C 19.10 -10.71 C 15.41 -12.86 C 17.85 -11.43 C 21.59 -10.71 C 12.95 -12.86 C 14.18 -10.71 C 20.36 -11.43 C 15.41 -11.43 C 16.63 -10.71 18 1 -2 2 14 2 3 14 1 4 15 1 19 5 -2 6 16 2 17 7 -2 19 8 -1 9 15 2 9 16 1 10 12 1 10 15 1 11 13 1 11 17 1 12 18 1 13 19 1 14 17 1 16 18 1 18 19 1', '19 19 H 15.41 -10.36 C:111 21.59 -9.32 C:18 22.83 -11.43 C:24 11.71 -13.57 C:25 17.32 -9.51 O 14.18 -9.32 O 20.39 -12.83 O 15.92 -9.51 C:128 12.95 -11.43 C:32 14.18 -13.57 C:29 19.10 -10.71 C:25 15.41 -12.86 C:33 17.85 -11.43 C:148 21.59 -10.71 C:164 12.95 -12.86 C:204 14.18 -10.71 C:76 20.36 -11.43 C:56 15.41 -11.43 C:74 16.63 -10.71 18 1 -2 2 14 2 3 14 1 4 15 1 19 5 -2 6 16 2 17 7 -2 19 8 -1 9 15 2 9 16 1 10 12 1 10 15 1 11 13 1 11 17 1 12 18 1 13 19 1 14 17 1 16 18 1 18 19 1', 'C15H24O3', 252.167, 'C', 'np06_1417_7', 4919, '', '', '1', 55, NULL, NULL),
(19597, 'Epilippidulcine C', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@:6]1([C@@:7]([CH3:14])(O)[CH2:8][CH2:9][C@H:10](O)[C:11](=[CH2:12])[CH3:13])[CH2:5][CH2:4][C:3]([CH3:15])=[CH:2][C:1]1=O', '[H][C@]1([C@@](C)(O)CC[C@H](O)C(=C)C)CCC(C)=CC1=O', '[H][C@:55]1([C@@:74]([CH3:25])(O)[CH2:33][CH2:29][C@H:76](O)[C:148](=[CH2:111])[CH3:18])[CH2:25][CH2:32][C:163]([CH3:24])=[CH:128][C:203]1=O', '19 19 H 15.41 -10.36 C:12 21.59 -9.32 C:13 22.83 -11.43 C:15 11.71 -13.57 C:14 17.32 -9.51 O 14.18 -9.32 O 20.39 -12.83 O 15.92 -9.51 C:2 12.95 -11.43 C:4 14.18 -13.57 C:9 19.10 -10.71 C:5 15.41 -12.86 C:8 17.85 -11.43 C:11 21.59 -10.71 C:3 12.95 -12.86 C:1 14.18 -10.71 C:10 20.36 -11.43 C:6 15.41 -11.43 C:7 16.63 -10.71 18 1 -2 2 14 2 3 14 1 4 15 1 19 5 -2 6 16 2 17 7 -1 19 8 -1 9 15 2 9 16 1 10 12 1 10 15 1 11 13 1 11 17 1 12 18 1 13 19 1 14 17 1 16 18 1 18 19 1', '19 19 H 15.41 -10.36 C 21.59 -9.32 C 22.83 -11.43 C 11.71 -13.57 C 17.32 -9.51 O 14.18 -9.32 O 20.39 -12.83 O 15.92 -9.51 C 12.95 -11.43 C 14.18 -13.57 C 19.10 -10.71 C 15.41 -12.86 C 17.85 -11.43 C 21.59 -10.71 C 12.95 -12.86 C 14.18 -10.71 C 20.36 -11.43 C 15.41 -11.43 C 16.63 -10.71 18 1 -2 2 14 2 3 14 1 4 15 1 19 5 -2 6 16 2 17 7 -1 19 8 -1 9 15 2 9 16 1 10 12 1 10 15 1 11 13 1 11 17 1 12 18 1 13 19 1 14 17 1 16 18 1 18 19 1', '19 19 H 15.41 -10.36 C:111 21.59 -9.32 C:18 22.83 -11.43 C:24 11.71 -13.57 C:25 17.32 -9.51 O 14.18 -9.32 O 20.39 -12.83 O 15.92 -9.51 C:128 12.95 -11.43 C:32 14.18 -13.57 C:29 19.10 -10.71 C:25 15.41 -12.86 C:33 17.85 -11.43 C:148 21.59 -10.71 C:163 12.95 -12.86 C:203 14.18 -10.71 C:76 20.36 -11.43 C:55 15.41 -11.43 C:74 16.63 -10.71 18 1 -2 2 14 2 3 14 1 4 15 1 19 5 -2 6 16 2 17 7 -1 19 8 -1 9 15 2 9 16 1 10 12 1 10 15 1 11 13 1 11 17 1 12 18 1 13 19 1 14 17 1 16 18 1 18 19 1', 'C15H24O3', 252.167, 'C', 'np06_1417_8', 4919, '', '', '1', 55, NULL, NULL),
(19598, 'Lippidulcine B', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@@:6]1([C@@:7]([CH3:14])(O)[CH2:8][CH2:9][C@@H:10](O)[C:11](=[CH2:12])[CH3:13])[CH2:5][CH2:4][C:3]([CH3:15])=[CH:2][C:1]1=O', '[H][C@@]1([C@@](C)(O)CC[C@@H](O)C(=C)C)CCC(C)=CC1=O', '[H][C@@:52]1([C@@:74]([CH3:24])(O)[CH2:37][CH2:29][C@@H:76](O)[C:148](=[CH2:111])[CH3:18])[CH2:25][CH2:31][C:164]([CH3:24])=[CH:128][C:204]1=O', '19 19 H 15.41 -10.36 C:12 21.59 -9.32 C:13 22.83 -11.43 C:15 11.71 -13.57 C:14 17.32 -9.51 O 14.18 -9.32 O 20.39 -12.83 O 15.92 -9.51 C:2 12.95 -11.43 C:4 14.18 -13.57 C:9 19.10 -10.71 C:5 15.41 -12.86 C:8 17.85 -11.43 C:11 21.59 -10.71 C:3 12.95 -12.86 C:1 14.18 -10.71 C:10 20.36 -11.43 C:6 15.41 -11.43 C:7 16.63 -10.71 18 1 -1 2 14 2 3 14 1 4 15 1 19 5 -2 6 16 2 17 7 -2 19 8 -1 9 15 2 9 16 1 10 12 1 10 15 1 11 13 1 11 17 1 12 18 1 13 19 1 14 17 1 16 18 1 18 19 1', '19 19 H 15.41 -10.36 C 21.59 -9.32 C 22.83 -11.43 C 11.71 -13.57 C 17.32 -9.51 O 14.18 -9.32 O 20.39 -12.83 O 15.92 -9.51 C 12.95 -11.43 C 14.18 -13.57 C 19.10 -10.71 C 15.41 -12.86 C 17.85 -11.43 C 21.59 -10.71 C 12.95 -12.86 C 14.18 -10.71 C 20.36 -11.43 C 15.41 -11.43 C 16.63 -10.71 18 1 -1 2 14 2 3 14 1 4 15 1 19 5 -2 6 16 2 17 7 -2 19 8 -1 9 15 2 9 16 1 10 12 1 10 15 1 11 13 1 11 17 1 12 18 1 13 19 1 14 17 1 16 18 1 18 19 1', '19 19 H 15.41 -10.36 C:111 21.59 -9.32 C:18 22.83 -11.43 C:24 11.71 -13.57 C:24 17.32 -9.51 O 14.18 -9.32 O 20.39 -12.83 O 15.92 -9.51 C:128 12.95 -11.43 C:31 14.18 -13.57 C:29 19.10 -10.71 C:25 15.41 -12.86 C:37 17.85 -11.43 C:148 21.59 -10.71 C:164 12.95 -12.86 C:204 14.18 -10.71 C:76 20.36 -11.43 C:52 15.41 -11.43 C:74 16.63 -10.71 18 1 -1 2 14 2 3 14 1 4 15 1 19 5 -2 6 16 2 17 7 -2 19 8 -1 9 15 2 9 16 1 10 12 1 10 15 1 11 13 1 11 17 1 12 18 1 13 19 1 14 17 1 16 18 1 18 19 1', 'C15H24O3', 252.167, 'C', 'np06_1417_4a', 4919, '', '', '1', 55, NULL, NULL),
(19599, 'Lippidulcine C', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@@:6]1([C@@:7]([CH3:14])(O)[CH2:8][CH2:9][C@H:10](O)[C:11](=[CH2:12])[CH3:13])[CH2:5][CH2:4][C:3]([CH3:15])=[CH:2][C:1]1=O', '[H][C@@]1([C@@](C)(O)CC[C@H](O)C(=C)C)CCC(C)=CC1=O', '[H][C@@:52]1([C@@:74]([CH3:24])(O)[CH2:36][CH2:29][C@H:76](O)[C:148](=[CH2:111])[CH3:18])[CH2:25][CH2:31][C:164]([CH3:24])=[CH:128][C:204]1=O', '19 19 H 15.41 -10.36 C:12 21.59 -9.32 C:13 22.83 -11.43 C:15 11.71 -13.57 C:14 17.32 -9.51 O 14.18 -9.32 O 20.39 -12.83 O 15.92 -9.51 C:2 12.95 -11.43 C:4 14.18 -13.57 C:9 19.10 -10.71 C:5 15.41 -12.86 C:8 17.85 -11.43 C:11 21.59 -10.71 C:3 12.95 -12.86 C:1 14.18 -10.71 C:10 20.36 -11.43 C:6 15.41 -11.43 C:7 16.63 -10.71 18 1 -1 2 14 2 3 14 1 4 15 1 19 5 -2 6 16 2 17 7 -1 19 8 -1 9 15 2 9 16 1 10 12 1 10 15 1 11 13 1 11 17 1 12 18 1 13 19 1 14 17 1 16 18 1 18 19 1', '19 19 H 15.41 -10.36 C 21.59 -9.32 C 22.83 -11.43 C 11.71 -13.57 C 17.32 -9.51 O 14.18 -9.32 O 20.39 -12.83 O 15.92 -9.51 C 12.95 -11.43 C 14.18 -13.57 C 19.10 -10.71 C 15.41 -12.86 C 17.85 -11.43 C 21.59 -10.71 C 12.95 -12.86 C 14.18 -10.71 C 20.36 -11.43 C 15.41 -11.43 C 16.63 -10.71 18 1 -1 2 14 2 3 14 1 4 15 1 19 5 -2 6 16 2 17 7 -1 19 8 -1 9 15 2 9 16 1 10 12 1 10 15 1 11 13 1 11 17 1 12 18 1 13 19 1 14 17 1 16 18 1 18 19 1', '19 19 H 15.41 -10.36 C:111 21.59 -9.32 C:18 22.83 -11.43 C:24 11.71 -13.57 C:24 17.32 -9.51 O 14.18 -9.32 O 20.39 -12.83 O 15.92 -9.51 C:128 12.95 -11.43 C:31 14.18 -13.57 C:29 19.10 -10.71 C:25 15.41 -12.86 C:36 17.85 -11.43 C:148 21.59 -10.71 C:164 12.95 -12.86 C:204 14.18 -10.71 C:76 20.36 -11.43 C:52 15.41 -11.43 C:74 16.63 -10.71 18 1 -1 2 14 2 3 14 1 4 15 1 19 5 -2 6 16 2 17 7 -1 19 8 -1 9 15 2 9 16 1 10 12 1 10 15 1 11 13 1 11 17 1 12 18 1 13 19 1 14 17 1 16 18 1 18 19 1', 'C15H24O3', 252.167, 'C', 'np06_1417_5a', 4919, '', '', '1', 55, NULL, NULL),
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(19618, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@:6]2([C:8]1=[CH:9][C:10](=O)O[C@@:7]1([CH3:14])O)[CH2:5][CH2:4][C@:3]([CH3:15])(Cl)[C@@H:2](Cl)[CH2:1]2', '[H][C@]2(C1=CC(=O)O[C@@]1(C)O)CC[C@](C)(Cl)[C@@H](Cl)C2', '[H][C@:37]2([C:170]1=[CH:116][C:173](=O)O[C@@:107]1([CH3:24])O)[CH2:29][CH2:42][C@:70]([CH3:24])(Cl)[C@@H:61](Cl)[CH2:40]2', '18 19 H 16.78 -10.86 C:14 18.30 -8.37 C:15 13.58 -14.53 O 21.61 -11.69 O 17.15 -9.18 Cl 13.06 -11.15 Cl 12.86 -13.29 C:9 19.15 -11.87 C:5 16.78 -13.29 C:4 15.51 -14.02 C:1 15.51 -11.15 O 19.87 -9.77 C:10 20.31 -11.15 C:8 17.99 -11.15 C:2 14.29 -11.87 C:7 18.43 -9.77 C:6 16.78 -11.87 C:3 14.29 -13.29 17 1 -2 16 2 -1 18 3 -1 4 13 2 16 5 -2 15 6 -1 18 7 -2 8 13 1 8 14 2 9 10 1 9 17 1 10 18 1 11 15 1 11 17 1 12 13 1 12 16 1 14 16 1 14 17 1 15 18 1', '18 19 H 16.78 -10.86 C 18.30 -8.37 C 13.58 -14.53 O 21.61 -11.69 O 17.15 -9.18 Cl 13.06 -11.15 Cl 12.86 -13.29 C 19.15 -11.87 C 16.78 -13.29 C 15.51 -14.02 C 15.51 -11.15 O 19.87 -9.77 C 20.31 -11.15 C 17.99 -11.15 C 14.29 -11.87 C 18.43 -9.77 C 16.78 -11.87 C 14.29 -13.29 17 1 -2 16 2 -1 18 3 -1 4 13 2 16 5 -2 15 6 -1 18 7 -2 8 13 1 8 14 2 9 10 1 9 17 1 10 18 1 11 15 1 11 17 1 12 13 1 12 16 1 14 16 1 14 17 1 15 18 1', '18 19 H 16.78 -10.86 C:24 18.30 -8.37 C:24 13.58 -14.53 O 21.61 -11.69 O 17.15 -9.18 Cl 13.06 -11.15 Cl 12.86 -13.29 C:116 19.15 -11.87 C:29 16.78 -13.29 C:42 15.51 -14.02 C:40 15.51 -11.15 O 19.87 -9.77 C:173 20.31 -11.15 C:170 17.99 -11.15 C:61 14.29 -11.87 C:107 18.43 -9.77 C:37 16.78 -11.87 C:70 14.29 -13.29 17 1 -2 16 2 -1 18 3 -1 4 13 2 16 5 -2 15 6 -1 18 7 -2 8 13 1 8 14 2 9 10 1 9 17 1 10 18 1 11 15 1 11 17 1 12 13 1 12 16 1 14 16 1 14 17 1 15 18 1', 'C12H16Cl2O3', 279.04, 'C', 'tt06_9655_4a', 4923, '', '', '1', 55, NULL, NULL),
(19619, 'Caespitol', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@:6]2([C@@:7]1([CH3:14])O[C@@:11]([CH3:13])([CH3:12])[C@H:10](Br)[CH2:9][C@H:8]1O)[CH2:5][CH2:4][C@:3]([CH3:15])(Cl)[C@@H:2](Br)[CH2:1]2', '[H][C@]2([C@@]1(C)O[C@@](C)(C)[C@H](Br)C[C@H]1O)CC[C@](C)(Cl)[C@@H](Br)C2', '[H][C@:46]2([C@@:77]1([CH3:20])O[C@@:75]([CH3:24])([CH3:31])[C@H:53](Br)[CH2:36][C@H:71]1O)[CH2:23][CH2:43][C@:72]([CH3:24])(Cl)[C@@H:64](Br)[CH2:36]2', '21 22 H 16.63 -10.46 C:13 21.71 -10.37 C:12 20.80 -12.15 C:15 13.41 -14.11 C:14 17.86 -12.22 O 16.63 -8.75 Cl 12.83 -12.57 Br 21.57 -8.70 Br 12.96 -10.86 C:4 15.40 -13.67 C:5 16.63 -12.95 C:9 19.17 -8.72 C:1 15.40 -10.81 O 19.17 -11.54 C:8 17.86 -9.41 C:10 20.37 -9.41 C:2 14.18 -11.54 C:11 20.37 -10.81 C:3 14.18 -12.95 C:6 16.63 -11.54 C:7 17.86 -10.81 20 1 -2 18 2 -1 18 3 -2 19 4 -1 21 5 -1 15 6 -2 19 7 -2 16 8 -1 17 9 -1 10 11 1 10 19 1 11 20 1 12 15 1 12 16 1 13 17 1 13 20 1 14 18 1 14 21 1 15 21 1 16 18 1 17 19 1 20 21 1', '21 22 H 16.63 -10.46 C 21.71 -10.37 C 20.80 -12.15 C 13.41 -14.11 C 17.86 -12.22 O 16.63 -8.75 Cl 12.83 -12.57 Br 21.57 -8.70 Br 12.96 -10.86 C 15.40 -13.67 C 16.63 -12.95 C 19.17 -8.72 C 15.40 -10.81 O 19.17 -11.54 C 17.86 -9.41 C 20.37 -9.41 C 14.18 -11.54 C 20.37 -10.81 C 14.18 -12.95 C 16.63 -11.54 C 17.86 -10.81 20 1 -2 18 2 -1 18 3 -2 19 4 -1 21 5 -1 15 6 -2 19 7 -2 16 8 -1 17 9 -1 10 11 1 10 19 1 11 20 1 12 15 1 12 16 1 13 17 1 13 20 1 14 18 1 14 21 1 15 21 1 16 18 1 17 19 1 20 21 1', '21 22 H 16.63 -10.46 C:24 21.71 -10.37 C:31 20.80 -12.15 C:24 13.41 -14.11 C:20 17.86 -12.22 O 16.63 -8.75 Cl 12.83 -12.57 Br 21.57 -8.70 Br 12.96 -10.86 C:43 15.40 -13.67 C:23 16.63 -12.95 C:36 19.17 -8.72 C:36 15.40 -10.81 O 19.17 -11.54 C:71 17.86 -9.41 C:53 20.37 -9.41 C:64 14.18 -11.54 C:75 20.37 -10.81 C:72 14.18 -12.95 C:46 16.63 -11.54 C:77 17.86 -10.81 20 1 -2 18 2 -1 18 3 -2 19 4 -1 21 5 -1 15 6 -2 19 7 -2 16 8 -1 17 9 -1 10 11 1 10 19 1 11 20 1 12 15 1 12 16 1 13 17 1 13 20 1 14 18 1 14 21 1 15 21 1 16 18 1 17 19 1 20 21 1', 'C15H25Br2ClO2', 432.428, 'C', 'tt06_9655_5', 4923, '', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(19620, 'Atractylenolide III 8-OH', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]23[CH2:6][C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@@:8]1(O)[CH2:9][C@@:10]2([CH3:14])[CH2:1][CH2:2][CH2:3][C:4]3=[CH2:15]', '[H][C@@]23CC1=C(C)C(=O)O[C@@]1(O)C[C@@]2(C)CCCC3=C', '[H][C@@:52]23[CH2:25][C:161]1=[C:122]([CH3:8])[C:173](=O)O[C@@:104]1(O)[CH2:51][C@@:37]2([CH3:17])[CH2:41][CH2:22][CH2:36][C:149]3=[CH2:107]', '19 21 H 15.42 -12.82 C:15 14.19 -13.94 C:13 19.71 -13.55 C:14 15.42 -8.94 O 21.52 -11.09 O 17.94 -9.01 C:2 12.97 -10.37 C:3 12.97 -11.81 C:1 14.19 -9.66 C:6 16.69 -12.51 C:9 16.69 -9.66 O 19.27 -9.96 C:4 14.19 -12.51 C:11 19.27 -12.21 C:12 20.10 -11.09 C:7 17.94 -11.81 C:5 15.42 -11.81 C:10 15.42 -10.37 C:8 17.94 -10.37 17 1 -2 2 13 2 3 14 1 18 4 -1 5 15 2 19 6 -1 7 8 1 7 9 1 8 13 1 9 18 1 10 16 1 10 17 1 11 18 1 11 19 1 12 15 1 12 19 1 13 17 1 14 15 1 14 16 2 16 19 1 17 18 1', '19 21 H 15.42 -12.82 C 14.19 -13.94 C 19.71 -13.55 C 15.42 -8.94 O 21.52 -11.09 O 17.94 -9.01 C 12.97 -10.37 C 12.97 -11.81 C 14.19 -9.66 C 16.69 -12.51 C 16.69 -9.66 O 19.27 -9.96 C 14.19 -12.51 C 19.27 -12.21 C 20.10 -11.09 C 17.94 -11.81 C 15.42 -11.81 C 15.42 -10.37 C 17.94 -10.37 17 1 -2 2 13 2 3 14 1 18 4 -1 5 15 2 19 6 -1 7 8 1 7 9 1 8 13 1 9 18 1 10 16 1 10 17 1 11 18 1 11 19 1 12 15 1 12 19 1 13 17 1 14 15 1 14 16 2 16 19 1 17 18 1', '19 21 H 15.42 -12.82 C:107 14.19 -13.94 C:8 19.71 -13.55 C:17 15.42 -8.94 O 21.52 -11.09 O 17.94 -9.01 C:22 12.97 -10.37 C:36 12.97 -11.81 C:41 14.19 -9.66 C:25 16.69 -12.51 C:51 16.69 -9.66 O 19.27 -9.96 C:149 14.19 -12.51 C:122 19.27 -12.21 C:173 20.10 -11.09 C:161 17.94 -11.81 C:52 15.42 -11.81 C:37 15.42 -10.37 C:104 17.94 -10.37 17 1 -2 2 13 2 3 14 1 18 4 -1 5 15 2 19 6 -1 7 8 1 7 9 1 8 13 1 9 18 1 10 16 1 10 17 1 11 18 1 11 19 1 12 15 1 12 19 1 13 17 1 14 15 1 14 16 2 16 19 1 17 18 1', 'C15H20O3', 248.167, 'C', 'bbb09_2803_1', 4924, '', '', '1', 55, NULL, NULL),
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(19627, 'Sarcaglaboside F', '8β,9β-epoxy-4α-hydroxy-5αH-lindan-7(11)-en-8α,12-olide-15-O-β-D-glucopyranoside', 'Terpenoids', 'Sesquiterpenoids', 'Lindenanes', '[H][C@@:5]35[CH2:6][C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@:8]12O[C@@H:9]2[C@@:10]3([CH3:14])[C@@H:1]4[CH2:2][C@@H:3]4[C@:4]5(O)[CH2:15]O[C@@H:101]6O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]6O', '[H][C@@]35CC1=C(C)C(=O)O[C@]12O[C@@H]2[C@@]3(C)[C@@H]4C[C@@H]4[C@]5(O)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O', '[H][C@@:59]35[CH2:24][C:163]1=[C:126]([CH3:9])[C:174](=O)O[C@:93]12O[C@@H:51]2[C@@:44]3([CH3:21])[C@@H:25]4[CH2:11][C@@H:31]4[C@:80]5(O)[CH2:74]O[C@@H:105]6O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]6O', '32 37 H 17.92 -11.99 C:13 22.17 -12.66 C:14 17.92 -8.06 O 23.98 -10.18 O 11.71 -8.54 O 10.56 -13.45 O 10.56 -10.64 O 12.97 -14.82 O 15.27 -11.75 C:106 12.97 -9.22 C:15 16.60 -12.73 C:2 15.16 -8.89 C:6 19.14 -11.58 O 15.39 -13.42 O 14.18 -11.33 O 21.72 -9.04 O 20.34 -8.06 C:11 21.72 -11.33 C:12 22.56 -10.18 C:7 20.34 -10.88 C:103 11.76 -12.73 C:104 11.76 -11.33 C:102 12.97 -13.42 C:105 12.97 -10.62 C:101 14.18 -12.73 C:1 16.60 -9.04 C:3 15.74 -10.18 C:9 19.14 -8.77 C:5 17.92 -10.88 C:10 17.92 -9.48 C:4 16.60 -11.33 C:8 20.34 -9.48 29 1 -2 2 18 1 30 3 -1 4 19 2 5 10 1 21 6 -1 22 7 -2 23 8 -2 31 9 -2 24 10 -1 11 14 1 31 11 -1 26 12 -1 27 12 -1 13 20 1 13 29 1 25 14 -1 15 24 1 15 25 1 16 19 1 16 32 1 28 17 -1 32 17 -1 18 19 1 18 20 2 20 32 1 21 22 1 21 23 1 22 24 1 23 25 1 26 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 30 1 29 31 1', '32 37 H 17.92 -11.99 C 22.17 -12.66 C 17.92 -8.06 O 23.98 -10.18 O 11.71 -8.54 O 10.56 -13.45 O 10.56 -10.64 O 12.97 -14.82 O 15.27 -11.75 C 12.97 -9.22 C 16.60 -12.73 C 15.16 -8.89 C 19.14 -11.58 O 15.39 -13.42 O 14.18 -11.33 O 21.72 -9.04 O 20.34 -8.06 C 21.72 -11.33 C 22.56 -10.18 C 20.34 -10.88 C 11.76 -12.73 C 11.76 -11.33 C 12.97 -13.42 C 12.97 -10.62 C 14.18 -12.73 C 16.60 -9.04 C 15.74 -10.18 C 19.14 -8.77 C 17.92 -10.88 C 17.92 -9.48 C 16.60 -11.33 C 20.34 -9.48 29 1 -2 2 18 1 30 3 -1 4 19 2 5 10 1 21 6 -1 22 7 -2 23 8 -2 31 9 -2 24 10 -1 11 14 1 31 11 -1 26 12 -1 27 12 -1 13 20 1 13 29 1 25 14 -1 15 24 1 15 25 1 16 19 1 16 32 1 28 17 -1 32 17 -1 18 19 1 18 20 2 20 32 1 21 22 1 21 23 1 22 24 1 23 25 1 26 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 30 1 29 31 1', '32 37 H 17.92 -11.99 C:9 22.17 -12.66 C:21 17.92 -8.06 O 23.98 -10.18 O 11.71 -8.54 O 10.56 -13.45 O 10.56 -10.64 O 12.97 -14.82 O 15.27 -11.75 C:63 12.97 -9.22 C:74 16.60 -12.73 C:11 15.16 -8.89 C:24 19.14 -11.58 O 15.39 -13.42 O 14.18 -11.33 O 21.72 -9.04 O 20.34 -8.06 C:126 21.72 -11.33 C:174 22.56 -10.18 C:163 20.34 -10.88 C:78 11.76 -12.73 C:72 11.76 -11.33 C:75 12.97 -13.42 C:78 12.97 -10.62 C:105 14.18 -12.73 C:25 16.60 -9.04 C:31 15.74 -10.18 C:51 19.14 -8.77 C:59 17.92 -10.88 C:44 17.92 -9.48 C:80 16.60 -11.33 C:93 20.34 -9.48 29 1 -2 2 18 1 30 3 -1 4 19 2 5 10 1 21 6 -1 22 7 -2 23 8 -2 31 9 -2 24 10 -1 11 14 1 31 11 -1 26 12 -1 27 12 -1 13 20 1 13 29 1 25 14 -1 15 24 1 15 25 1 16 19 1 16 32 1 28 17 -1 32 17 -1 18 19 1 18 20 2 20 32 1 21 22 1 21 23 1 22 24 1 23 25 1 26 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 30 1 29 31 1', 'C21H28O10', 440.227, 'M', 'cpb09_418_1', 4927, '', '', '1', 55, NULL, NULL),
(19628, 'Sarcaglaboside G', '4α-hydroxy-5α,8βH-lindan-7(11)-en-8α,12-olide-15-O-β-D-glucopyranoside', 'Terpenoids', 'Sesquiterpenoids', 'Lindenanes', '[H][C@:8]45[CH2:9][C@@:10]3([CH3:14])[C@@H:1]1[CH2:2][C@@H:3]1[C@:4](O)([CH2:15]O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[C@:5]3([H])[CH2:6][C:7]4=[C:11]([CH3:13])[C:12](=O)O5', '[H][C@]45C[C@@]3(C)[C@@H]1C[C@@H]1[C@](O)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]3([H])CC4=C(C)C(=O)O5', '[H][C@:82]45[CH2:49][C@@:41]3([CH3:19])[C@@H:28]1[CH2:12][C@@H:31]1[C@:80](O)([CH2:74]O[C@@H:105]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]2O)[C@:70]3([H])[CH2:26][C:167]4=[C:122]([CH3:9])[C:178](=O)O5', '32 36 H 20.34 -8.44 H 17.90 -11.97 C:13 22.18 -12.65 C:14 17.90 -8.01 O 24.01 -10.15 O 11.64 -8.50 O 10.48 -13.45 O 10.48 -10.61 O 12.91 -14.83 O 15.23 -11.73 C:106 12.91 -9.18 C:15 16.57 -12.72 C:2 15.11 -8.85 C:6 19.13 -11.56 C:9 19.13 -8.73 O 15.35 -13.42 O 14.13 -11.31 O 21.73 -9.00 C:11 21.73 -11.31 C:12 22.57 -10.15 C:7 20.34 -10.86 C:103 11.69 -12.72 C:104 11.69 -11.31 C:102 12.91 -13.42 C:105 12.91 -10.61 C:101 14.13 -12.72 C:1 16.57 -9.00 C:3 15.70 -10.15 C:8 20.34 -9.44 C:5 17.90 -10.86 C:10 17.90 -9.44 C:4 16.57 -11.31 29 1 -1 30 2 -2 3 19 1 31 4 -1 5 20 2 6 11 1 22 7 -1 23 8 -2 24 9 -2 32 10 -2 25 11 -1 12 16 1 32 12 -1 27 13 -1 28 13 -1 14 21 1 14 30 1 15 29 1 15 31 1 26 16 -1 17 25 1 17 26 1 18 20 1 18 29 1 19 20 1 19 21 2 21 29 1 22 23 1 22 24 1 23 25 1 24 26 1 27 28 1 27 31 1 28 32 1 30 31 1 30 32 1', '32 36 H 20.34 -8.44 H 17.90 -11.97 C 22.18 -12.65 C 17.90 -8.01 O 24.01 -10.15 O 11.64 -8.50 O 10.48 -13.45 O 10.48 -10.61 O 12.91 -14.83 O 15.23 -11.73 C 12.91 -9.18 C 16.57 -12.72 C 15.11 -8.85 C 19.13 -11.56 C 19.13 -8.73 O 15.35 -13.42 O 14.13 -11.31 O 21.73 -9.00 C 21.73 -11.31 C 22.57 -10.15 C 20.34 -10.86 C 11.69 -12.72 C 11.69 -11.31 C 12.91 -13.42 C 12.91 -10.61 C 14.13 -12.72 C 16.57 -9.00 C 15.70 -10.15 C 20.34 -9.44 C 17.90 -10.86 C 17.90 -9.44 C 16.57 -11.31 29 1 -1 30 2 -2 3 19 1 31 4 -1 5 20 2 6 11 1 22 7 -1 23 8 -2 24 9 -2 32 10 -2 25 11 -1 12 16 1 32 12 -1 27 13 -1 28 13 -1 14 21 1 14 30 1 15 29 1 15 31 1 26 16 -1 17 25 1 17 26 1 18 20 1 18 29 1 19 20 1 19 21 2 21 29 1 22 23 1 22 24 1 23 25 1 24 26 1 27 28 1 27 31 1 28 32 1 30 31 1 30 32 1', '32 36 H 20.34 -8.44 H 17.90 -11.97 C:9 22.18 -12.65 C:19 17.90 -8.01 O 24.01 -10.15 O 11.64 -8.50 O 10.48 -13.45 O 10.48 -10.61 O 12.91 -14.83 O 15.23 -11.73 C:63 12.91 -9.18 C:74 16.57 -12.72 C:12 15.11 -8.85 C:26 19.13 -11.56 C:49 19.13 -8.73 O 15.35 -13.42 O 14.13 -11.31 O 21.73 -9.00 C:122 21.73 -11.31 C:178 22.57 -10.15 C:167 20.34 -10.86 C:79 11.69 -12.72 C:72 11.69 -11.31 C:76 12.91 -13.42 C:78 12.91 -10.61 C:105 14.13 -12.72 C:28 16.57 -9.00 C:31 15.70 -10.15 C:82 20.34 -9.44 C:70 17.90 -10.86 C:41 17.90 -9.44 C:80 16.57 -11.31 29 1 -1 30 2 -2 3 19 1 31 4 -1 5 20 2 6 11 1 22 7 -1 23 8 -2 24 9 -2 32 10 -2 25 11 -1 12 16 1 32 12 -1 27 13 -1 28 13 -1 14 21 1 14 30 1 15 29 1 15 31 1 26 16 -1 17 25 1 17 26 1 18 20 1 18 29 1 19 20 1 19 21 2 21 29 1 22 23 1 22 24 1 23 25 1 24 26 1 27 28 1 27 31 1 28 32 1 30 31 1 30 32 1', 'C21H30O9', 426.235, 'M', 'cpb09_418_2', 4927, '', '', '1', 55, NULL, NULL),
(19629, 'Sarcaglaboside H', '4α-hydroxy-5α,8βH-eudesman-7(11)-en-8α,12-olide-15-O-β-D-glucopyranoside', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:8]34[CH2:9][C@@:10]2([CH3:14])[CH2:1][CH2:2][CH2:3][C@:4](O)([CH2:15]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[C@:5]2([H])[CH2:6][C:7]3=[C:11]([CH3:13])[C:12](=O)O4', '[H][C@]34C[C@@]2(C)CCC[C@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]2([H])CC3=C(C)C(=O)O4', '[H][C@:80]34[CH2:52][C@@:37]2([CH3:19])[CH2:42][CH2:20][CH2:38][C@:74](O)([CH2:73]O[C@@H:105]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)[C@:56]2([H])[CH2:24][C:166]3=[C:120]([CH3:88])[C:177](=O)O4', '32 35 H 19.74 -8.98 H 17.21 -12.50 C:13 21.54 -13.24 C:14 17.21 -8.55 O 23.38 -10.73 O 11.17 -9.46 O 9.95 -14.32 O 9.94 -11.54 O 12.35 -15.72 O 14.77 -12.88 C:2 14.72 -10.00 C:106 12.39 -10.15 C:1 15.96 -9.27 C:3 14.72 -11.47 C:15 15.96 -13.62 C:6 18.49 -12.19 C:9 18.49 -9.27 O 14.77 -14.32 O 13.57 -12.23 O 21.10 -9.58 C:11 21.10 -11.88 C:12 21.94 -10.73 C:7 19.74 -11.47 C:103 11.16 -13.62 C:104 11.16 -12.23 C:102 12.36 -14.32 C:105 12.39 -11.54 C:101 13.57 -13.62 C:8 19.74 -10.00 C:10 17.21 -10.00 C:5 17.21 -11.47 C:4 15.96 -12.19 29 1 -1 31 2 -2 3 21 1 30 4 -1 5 22 2 6 12 1 24 7 -1 25 8 -2 26 9 -2 32 10 -2 11 13 1 11 14 1 27 12 -1 13 30 1 14 32 1 15 18 1 32 15 -1 16 23 1 16 31 1 17 29 1 17 30 1 28 18 -1 19 27 1 19 28 1 20 22 1 20 29 1 21 22 1 21 23 2 23 29 1 24 25 1 24 26 1 25 27 1 26 28 1 30 31 1 31 32 1', '32 35 H 19.74 -8.98 H 17.21 -12.50 C 21.54 -13.24 C 17.21 -8.55 O 23.38 -10.73 O 11.17 -9.46 O 9.95 -14.32 O 9.94 -11.54 O 12.35 -15.72 O 14.77 -12.88 C 14.72 -10.00 C 12.39 -10.15 C 15.96 -9.27 C 14.72 -11.47 C 15.96 -13.62 C 18.49 -12.19 C 18.49 -9.27 O 14.77 -14.32 O 13.57 -12.23 O 21.10 -9.58 C 21.10 -11.88 C 21.94 -10.73 C 19.74 -11.47 C 11.16 -13.62 C 11.16 -12.23 C 12.36 -14.32 C 12.39 -11.54 C 13.57 -13.62 C 19.74 -10.00 C 17.21 -10.00 C 17.21 -11.47 C 15.96 -12.19 29 1 -1 31 2 -2 3 21 1 30 4 -1 5 22 2 6 12 1 24 7 -1 25 8 -2 26 9 -2 32 10 -2 11 13 1 11 14 1 27 12 -1 13 30 1 14 32 1 15 18 1 32 15 -1 16 23 1 16 31 1 17 29 1 17 30 1 28 18 -1 19 27 1 19 28 1 20 22 1 20 29 1 21 22 1 21 23 2 23 29 1 24 25 1 24 26 1 25 27 1 26 28 1 30 31 1 31 32 1', '32 35 H 19.74 -8.98 H 17.21 -12.50 C:8 21.54 -13.24 C:19 17.21 -8.55 O 23.38 -10.73 O 11.17 -9.46 O 9.95 -14.32 O 9.94 -11.54 O 12.35 -15.72 O 14.77 -12.88 C:20 14.72 -10.00 C:63 12.39 -10.15 C:42 15.96 -9.27 C:38 14.72 -11.47 C:73 15.96 -13.62 C:24 18.49 -12.19 C:52 18.49 -9.27 O 14.77 -14.32 O 13.57 -12.23 O 21.10 -9.58 C:120 21.10 -11.88 C:177 21.94 -10.73 C:166 19.74 -11.47 C:78 11.16 -13.62 C:72 11.16 -12.23 C:75 12.36 -14.32 C:78 12.39 -11.54 C:105 13.57 -13.62 C:80 19.74 -10.00 C:37 17.21 -10.00 C:56 17.21 -11.47 C:74 15.96 -12.19 29 1 -1 31 2 -2 3 21 1 30 4 -1 5 22 2 6 12 1 24 7 -1 25 8 -2 26 9 -2 32 10 -2 11 13 1 11 14 1 27 12 -1 13 30 1 14 32 1 15 18 1 32 15 -1 16 23 1 16 31 1 17 29 1 17 30 1 28 18 -1 19 27 1 19 28 1 20 22 1 20 29 1 21 22 1 21 23 2 23 29 1 24 25 1 24 26 1 25 27 1 26 28 1 30 31 1 31 32 1', 'C21H32O9', 428.235, 'M', 'cpb09_418_3', 4927, '', '', '1', 55, NULL, NULL),
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(19636, '', '2-Hydroxyl-2-[(E)-1α,2β,3-trihydroxyl-3-nonaene-5,7-diyne]-4H-pyran', 'Polyketides', 'Acetogenins', '', '[CH3:14][C:13]#[C:12][C:11]#[C:10][CH:9]=[C:8](O)[C@@H:7](O)[C@H:6](O)[C@@:5]1(O)[CH2:4][CH2:3][CH2:2][CH2:1]O1', 'CC#CC#CC=C(O)[C@@H](O)[C@H](O)[C@@]1(O)CCCCO1', '[CH3:5][C:65]#[C:81][C:70]#[C:80][CH:85]=[C:169](O)[C@@H:63](O)[C@H:82](O)[C@@:111]1(O)[CH2:28][CH2:19][CH2:25][CH2:58]O1', '19 19 C:14 23.78 -9.30 O 14.35 -9.30 O 16.79 -12.10 O 14.35 -13.50 O 13.15 -10.00 C:13 22.38 -9.30 C:12 20.98 -9.30 C:11 19.58 -9.30 C:10 18.19 -9.30 C:9 16.79 -9.30 C:2 10.73 -12.80 C:3 10.73 -11.40 C:1 11.94 -13.50 C:4 11.94 -10.70 O 13.15 -12.80 C:8 15.58 -10.00 C:7 15.58 -11.40 C:6 14.35 -12.10 C:5 13.15 -11.40 1 6 1 2 16 1 17 3 -1 18 4 -2 19 5 -1 6 7 3 7 8 1 8 9 3 9 10 1 10 16 2 11 12 1 11 13 1 12 14 1 13 15 1 14 19 1 15 19 1 16 17 1 17 18 1 18 19 1', '19 19 C 23.78 -9.30 O 14.35 -9.30 O 16.79 -12.10 O 14.35 -13.50 O 13.15 -10.00 C 22.38 -9.30 C 20.98 -9.30 C 19.58 -9.30 C 18.19 -9.30 C 16.79 -9.30 C 10.73 -12.80 C 10.73 -11.40 C 11.94 -13.50 C 11.94 -10.70 O 13.15 -12.80 C 15.58 -10.00 C 15.58 -11.40 C 14.35 -12.10 C 13.15 -11.40 1 6 1 2 16 1 17 3 -1 18 4 -2 19 5 -1 6 7 3 7 8 1 8 9 3 9 10 1 10 16 2 11 12 1 11 13 1 12 14 1 13 15 1 14 19 1 15 19 1 16 17 1 17 18 1 18 19 1', '19 19 C:5 23.78 -9.30 O 14.35 -9.30 O 16.79 -12.10 O 14.35 -13.50 O 13.15 -10.00 C:65 22.38 -9.30 C:81 20.98 -9.30 C:70 19.58 -9.30 C:80 18.19 -9.30 C:85 16.79 -9.30 C:25 10.73 -12.80 C:19 10.73 -11.40 C:58 11.94 -13.50 C:28 11.94 -10.70 O 13.15 -12.80 C:169 15.58 -10.00 C:63 15.58 -11.40 C:82 14.35 -12.10 C:111 13.15 -11.40 1 6 1 2 16 1 17 3 -1 18 4 -2 19 5 -1 6 7 3 7 8 1 8 9 3 9 10 1 10 16 2 11 12 1 11 13 1 12 14 1 13 15 1 14 19 1 15 19 1 16 17 1 17 18 1 18 19 1', 'C14H18O5', 266.147, 'C', 'fc10_228_8', 4928, '', '', '1', 55, NULL, NULL),
(19637, '', '(E)-3β,4β-epoxy- 2-(2'',4''-hexadiynylidene)-1,6-dioxaspiro[4,5]decane', 'Polyketides', 'Acetogenins', '', '[CH3:14][C:13]#[C:12][C:11]#[C:10][CH:9]=[C:8]2O[C@:5]1([CH2:4][CH2:3][CH2:2][CH2:1]O1)[C@@H:6]3O[C@H:7]23', 'CC#CC#CC=C2O[C@]1(CCCCO1)[C@@H]3O[C@H]23', '[CH3:5][C:65]#[C:77][C:70]#[C:80][CH:86]=[C:165]2O[C@:106]1([CH2:29][CH2:19][CH2:25][CH2:63]O1)[C@@H:52]3O[C@H:60]23', '17 19 C:14 22.97 -8.88 C:13 21.57 -8.88 C:12 20.17 -8.88 C:11 18.77 -8.88 C:10 17.37 -8.88 C:9 15.97 -8.88 C:2 11.47 -13.25 C:3 11.47 -11.85 C:1 12.68 -13.95 C:4 12.68 -11.15 O 13.89 -13.25 O 14.03 -10.46 O 16.54 -12.71 C:8 15.40 -10.16 C:7 16.10 -11.38 C:6 15.17 -12.42 C:5 13.89 -11.85 1 2 1 2 3 3 3 4 1 4 5 3 5 6 1 6 14 2 7 8 1 7 9 1 8 10 1 9 11 1 10 17 1 17 11 -2 12 14 1 12 17 1 15 13 -1 16 13 -1 14 15 1 15 16 1 16 17 1', '17 19 C 22.97 -8.88 C 21.57 -8.88 C 20.17 -8.88 C 18.77 -8.88 C 17.37 -8.88 C 15.97 -8.88 C 11.47 -13.25 C 11.47 -11.85 C 12.68 -13.95 C 12.68 -11.15 O 13.89 -13.25 O 14.03 -10.46 O 16.54 -12.71 C 15.40 -10.16 C 16.10 -11.38 C 15.17 -12.42 C 13.89 -11.85 1 2 1 2 3 3 3 4 1 4 5 3 5 6 1 6 14 2 7 8 1 7 9 1 8 10 1 9 11 1 10 17 1 17 11 -2 12 14 1 12 17 1 15 13 -1 16 13 -1 14 15 1 15 16 1 16 17 1', '17 19 C:5 22.97 -8.88 C:65 21.57 -8.88 C:77 20.17 -8.88 C:70 18.77 -8.88 C:80 17.37 -8.88 C:86 15.97 -8.88 C:25 11.47 -13.25 C:19 11.47 -11.85 C:63 12.68 -13.95 C:29 12.68 -11.15 O 13.89 -13.25 O 14.03 -10.46 O 16.54 -12.71 C:165 15.40 -10.16 C:60 16.10 -11.38 C:52 15.17 -12.42 C:106 13.89 -11.85 1 2 1 2 3 3 3 4 1 4 5 3 5 6 1 6 14 2 7 8 1 7 9 1 8 10 1 9 11 1 10 17 1 17 11 -2 12 14 1 12 17 1 15 13 -1 16 13 -1 14 15 1 15 16 1 16 17 1', 'C14H14O3', 230.148, 'C', 'fc10_228_9', 4928, '', '', '1', 55, NULL, NULL),
(19638, '', '2β-(2'',4''-hexadiynoyl)-1,6-dioxaspiro[4,5]deca-3-ene', 'Polyketides', 'Acetogenins', '', '[H][C@@:8]2([C:9](=O)[C:10]#[C:11][C:12]#[C:13][CH3:14])[CH:7]=[CH:6][C@@:5]1([CH2:4][CH2:3][CH2:2][CH2:1]O1)O2', '[H][C@@]2(C(=O)C#CC#CC)C=C[C@@]1(CCCCO1)O2', '[H][C@@:79]2([C:168](=O)[C:81]#[C:71][C:79]#[C:65][CH3:55])[CH:127]=[CH:138][C@@:113]1([CH2:33][CH2:19][CH2:25][CH2:65]O1)O2', '18 19 H 15.37 -11.74 C:14 23.08 -9.44 O 15.18 -8.24 C:13 21.66 -9.44 C:12 20.24 -9.44 C:11 18.81 -9.44 C:10 17.38 -9.44 C:7 16.09 -11.98 C:6 15.14 -13.03 C:2 11.38 -13.87 C:3 11.38 -12.45 C:1 12.61 -14.58 C:4 12.61 -11.74 O 13.84 -13.87 O 13.99 -11.04 C:9 15.96 -9.44 C:8 15.37 -10.74 C:5 13.84 -12.45 17 1 -1 2 4 1 3 16 2 4 5 3 5 6 1 6 7 3 7 16 1 8 9 2 8 17 1 9 18 1 10 11 1 10 12 1 11 13 1 12 14 1 13 18 1 18 14 -2 15 17 1 15 18 1 16 17 1', '18 19 H 15.37 -11.74 C 23.08 -9.44 O 15.18 -8.24 C 21.66 -9.44 C 20.24 -9.44 C 18.81 -9.44 C 17.38 -9.44 C 16.09 -11.98 C 15.14 -13.03 C 11.38 -13.87 C 11.38 -12.45 C 12.61 -14.58 C 12.61 -11.74 O 13.84 -13.87 O 13.99 -11.04 C 15.96 -9.44 C 15.37 -10.74 C 13.84 -12.45 17 1 -1 2 4 1 3 16 2 4 5 3 5 6 1 6 7 3 7 16 1 8 9 2 8 17 1 9 18 1 10 11 1 10 12 1 11 13 1 12 14 1 13 18 1 18 14 -2 15 17 1 15 18 1 16 17 1', '18 19 H 15.37 -11.74 C:5 23.08 -9.44 O 15.18 -8.24 C:65 21.66 -9.44 C:79 20.24 -9.44 C:71 18.81 -9.44 C:81 17.38 -9.44 C:127 16.09 -11.98 C:138 15.14 -13.03 C:25 11.38 -13.87 C:19 11.38 -12.45 C:65 12.61 -14.58 C:33 12.61 -11.74 O 13.84 -13.87 O 13.99 -11.04 C:168 15.96 -9.44 C:79 15.37 -10.74 C:113 13.84 -12.45 17 1 -1 2 4 1 3 16 2 4 5 3 5 6 1 6 7 3 7 16 1 8 9 2 8 17 1 9 18 1 10 11 1 10 12 1 11 13 1 12 14 1 13 18 1 18 14 -2 15 17 1 15 18 1 16 17 1', 'C14H14O3', 230.156, 'C', 'fc10_228_10', 4928, 'C-8 and C-9 interchanged.', '', '1', 55, NULL, NULL),
(19639, '', 'Chlorogenic acid butyl ester', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:107004][CH2:107003][CH2:107002][CH2:107001]O[C:107](=O)[C@@:103]2(O)[CH2:104][C@H:105](O)[C@H:106](O)[C@@H:101](O[C:9](=O)[CH:8]=[CH:7][c:1]1[cH:2][cH:3][c:4](O)[c:5](O)[cH:6]1)[CH2:102]2', 'CCCCOC(=O)[C@@]2(O)C[C@H](O)[C@H](O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C2', '[CH3:14][CH2:19][CH2:31][CH2:65]O[C:174](=O)[C@@:74]2(O)[CH2:38][C@H:70](O)[C@H:72](O)[C@@H:68](O[C:166](=O)[CH:115]=[CH:146][c:126]1[cH:122][cH:117][c:146](O)[c:149](O)[cH:115]1)[CH2:36]2', '29 30 C:107004 24.45 -12.61 O 16.64 -10.87 O 20.26 -7.75 O 9.38 -15.07 O 9.38 -12.28 O 22.70 -12.98 O 20.26 -14.38 O 19.56 -8.96 C:8 15.44 -12.98 C:7 14.24 -12.28 C:2 13.01 -14.38 C:3 11.81 -15.07 C:6 11.81 -12.28 C:107003 25.15 -11.39 C:107002 24.45 -10.17 C:107001 23.06 -10.17 C:104 21.49 -10.87 C:102 19.06 -10.87 O 22.36 -8.96 O 17.85 -12.98 C:9 16.64 -12.28 C:107 20.96 -8.96 C:1 13.01 -12.98 C:4 10.59 -14.38 C:5 10.59 -12.98 C:105 21.49 -12.28 C:106 20.26 -12.98 C:101 19.06 -12.28 C:103 20.26 -10.17 1 14 1 2 21 2 3 22 2 4 24 1 5 25 1 26 6 -2 27 7 -2 29 8 -2 9 10 2 9 21 1 10 23 1 11 12 2 11 23 1 12 24 1 13 23 2 13 25 1 14 15 1 15 16 1 16 19 1 17 26 1 17 29 1 18 28 1 18 29 1 19 22 1 20 21 1 28 20 -1 22 29 1 24 25 2 26 27 1 27 28 1', '29 30 C 24.45 -12.61 O 16.64 -10.87 O 20.26 -7.75 O 9.38 -15.07 O 9.38 -12.28 O 22.70 -12.98 O 20.26 -14.38 O 19.56 -8.96 C 15.44 -12.98 C 14.24 -12.28 C 13.01 -14.38 C 11.81 -15.07 C 11.81 -12.28 C 25.15 -11.39 C 24.45 -10.17 C 23.06 -10.17 C 21.49 -10.87 C 19.06 -10.87 O 22.36 -8.96 O 17.85 -12.98 C 16.64 -12.28 C 20.96 -8.96 C 13.01 -12.98 C 10.59 -14.38 C 10.59 -12.98 C 21.49 -12.28 C 20.26 -12.98 C 19.06 -12.28 C 20.26 -10.17 1 14 1 2 21 2 3 22 2 4 24 1 5 25 1 26 6 -2 27 7 -2 29 8 -2 9 10 2 9 21 1 10 23 1 11 12 2 11 23 1 12 24 1 13 23 2 13 25 1 14 15 1 15 16 1 16 19 1 17 26 1 17 29 1 18 28 1 18 29 1 19 22 1 20 21 1 28 20 -1 22 29 1 24 25 2 26 27 1 27 28 1', '29 30 C:14 24.45 -12.61 O 16.64 -10.87 O 20.26 -7.75 O 9.38 -15.07 O 9.38 -12.28 O 22.70 -12.98 O 20.26 -14.38 O 19.56 -8.96 C:115 15.44 -12.98 C:146 14.24 -12.28 C:122 13.01 -14.38 C:117 11.81 -15.07 C:115 11.81 -12.28 C:19 25.15 -11.39 C:31 24.45 -10.17 C:65 23.06 -10.17 C:38 21.49 -10.87 C:36 19.06 -10.87 O 22.36 -8.96 O 17.85 -12.98 C:166 16.64 -12.28 C:174 20.96 -8.96 C:126 13.01 -12.98 C:146 10.59 -14.38 C:149 10.59 -12.98 C:70 21.49 -12.28 C:72 20.26 -12.98 C:68 19.06 -12.28 C:74 20.26 -10.17 1 14 1 2 21 2 3 22 2 4 24 1 5 25 1 26 6 -2 27 7 -2 29 8 -2 9 10 2 9 21 1 10 23 1 11 12 2 11 23 1 12 24 1 13 23 2 13 25 1 14 15 1 15 16 1 16 19 1 17 26 1 17 29 1 18 28 1 18 29 1 19 22 1 20 21 1 28 20 -1 22 29 1 24 25 2 26 27 1 27 28 1', 'C20H26O9', 410.209, 'D', 'fc10_228_11', 4928, '', '4', '1', 55, NULL, NULL),
(19640, '', 'Caffeic acid', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', 'O=[C:9](O)[CH:8]=[CH:7][c:1]1[cH:2][cH:3][c:4](O)[c:5](O)[cH:6]1', 'O=C(O)C=Cc1ccc(O)c(O)c1', 'O=[C:168](O)[CH:115]=[CH:145][c:127]1[cH:122][cH:116][c:148](O)[c:146](O)[cH:114]1', '13 13 O 20.30 -9.32 O 21.52 -11.43 O 13.03 -13.52 O 13.03 -10.73 C:8 19.10 -11.43 C:7 17.90 -10.73 C:2 16.67 -12.83 C:3 15.47 -13.52 C:6 15.47 -10.73 C:9 20.30 -10.73 C:1 16.67 -11.43 C:4 14.25 -12.83 C:5 14.25 -11.43 1 10 2 2 10 1 3 12 1 4 13 1 5 6 2 5 10 1 6 11 1 7 8 2 7 11 1 8 12 1 9 11 2 9 13 1 12 13 2', '13 13 O 20.30 -9.32 O 21.52 -11.43 O 13.03 -13.52 O 13.03 -10.73 C 19.10 -11.43 C 17.90 -10.73 C 16.67 -12.83 C 15.47 -13.52 C 15.47 -10.73 C 20.30 -10.73 C 16.67 -11.43 C 14.25 -12.83 C 14.25 -11.43 1 10 2 2 10 1 3 12 1 4 13 1 5 6 2 5 10 1 6 11 1 7 8 2 7 11 1 8 12 1 9 11 2 9 13 1 12 13 2', '13 13 O 20.30 -9.32 O 21.52 -11.43 O 13.03 -13.52 O 13.03 -10.73 C:115 19.10 -11.43 C:145 17.90 -10.73 C:122 16.67 -12.83 C:116 15.47 -13.52 C:114 15.47 -10.73 C:168 20.30 -10.73 C:127 16.67 -11.43 C:148 14.25 -12.83 C:146 14.25 -11.43 1 10 2 2 10 1 3 12 1 4 13 1 5 6 2 5 10 1 6 11 1 7 8 2 7 11 1 8 12 1 9 11 2 9 13 1 12 13 2', 'C9H8O4', 180.094, 'A', 'fc10_228_12', 4928, '', '4', '1', 55, NULL, NULL),
(19641, '', 'Caffeic acid methyl ester', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:9001]O[C:9](=O)[CH:8]=[CH:7][c:1]1[cH:2][cH:3][c:4](O)[c:5](O)[cH:6]1', 'COC(=O)C=Cc1ccc(O)c(O)c1', '[CH3:52]O[C:168](=O)[CH:115]=[CH:146][c:127]1[cH:122][cH:116][c:149](O)[c:146](O)[cH:115]1', '14 14 C:9001 22.12 -10.73 O 19.69 -9.32 O 12.42 -13.52 O 12.42 -10.73 C:8 18.49 -11.43 C:7 17.29 -10.73 C:2 16.06 -12.83 C:3 14.86 -13.52 C:6 14.86 -10.73 O 20.91 -11.43 C:9 19.69 -10.73 C:1 16.06 -11.43 C:4 13.64 -12.83 C:5 13.64 -11.43 1 10 1 2 11 2 3 13 1 4 14 1 5 6 2 5 11 1 6 12 1 7 8 2 7 12 1 8 13 1 9 12 2 9 14 1 10 11 1 13 14 2', '14 14 C 22.12 -10.73 O 19.69 -9.32 O 12.42 -13.52 O 12.42 -10.73 C 18.49 -11.43 C 17.29 -10.73 C 16.06 -12.83 C 14.86 -13.52 C 14.86 -10.73 O 20.91 -11.43 C 19.69 -10.73 C 16.06 -11.43 C 13.64 -12.83 C 13.64 -11.43 1 10 1 2 11 2 3 13 1 4 14 1 5 6 2 5 11 1 6 12 1 7 8 2 7 12 1 8 13 1 9 12 2 9 14 1 10 11 1 13 14 2', '14 14 C:52 22.12 -10.73 O 19.69 -9.32 O 12.42 -13.52 O 12.42 -10.73 C:115 18.49 -11.43 C:146 17.29 -10.73 C:122 16.06 -12.83 C:116 14.86 -13.52 C:115 14.86 -10.73 O 20.91 -11.43 C:168 19.69 -10.73 C:127 16.06 -11.43 C:149 13.64 -12.83 C:146 13.64 -11.43 1 10 1 2 11 2 3 13 1 4 14 1 5 6 2 5 11 1 6 12 1 7 8 2 7 12 1 8 13 1 9 12 2 9 14 1 10 11 1 13 14 2', 'C10H10O4', 194.105, 'D', 'fc10_228_13', 4928, '', '4', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(19642, 'Shizukaol P', '', 'Terpenoids', 'Sesquiterpenoids', 'Lindenanes', '[H][C@:6]16[C:7](=[C:11]([CH3:13])[C:12](=O)O[CH3:12001])[C:8](=O)[C@H:9](O)[C@:10]9([CH3:14])[C:5]1=[C:4]([C@@H:15](O)[C@H:109]5[C@@:110]3([CH3:114])[C@@H:101]2[CH2:102][C@@H:103]2[C@@:104]4(O)[CH2:115]O[C:201](=O)[CH:202]=[C:203]([CH3:205])[CH2:204]O[C:206](=O)[CH2:207][CH2:208][C:209](=O)O[CH2:113][C:111]7=[C:107]([CH2:106][C@:105]34[H])[C@:108]56O[C:112]7=O)[C@H:3]8[CH2:2][C@H:1]89', '[H][C@]16C(=C(C)C(=O)OC)C(=O)[C@H](O)[C@]9(C)C1=C([C@@H](O)[C@H]5[C@@]3(C)[C@@H]2C[C@@H]2[C@@]4(O)COC(=O)C=C(C)COC(=O)CCC(=O)OCC7=C(C[C@]34[H])[C@]56OC7=O)[C@H]8C[C@H]89', '[H][C@:42]16[C:130](=[C:148]([CH3:24])[C:170](=O)O[CH3:53])[C:200](=O)[C@H:80](O)[C@:51]9([CH3:15])[C:137]1=[C:145]([C@@H:65](O)[C@H:62]5[C@@:44]3([CH3:26])[C@@H:26]2[CH2:12][C@@H:28]2[C@@:77]4(O)[CH2:71]O[C:166](=O)[CH:113]=[C:154]([CH3:16])[CH2:66]O[C:172](=O)[CH2:29][CH2:29][C:172](=O)O[CH2:55][C:124]7=[C:173]([CH2:24][C@:59]34[H])[C@:92]56O[C:171]7=O)[C@H:24]8[CH2:17][C@H:26]89', '56 64 H 17.69 -8.32 H 14.41 -12.48 C:12001 22.92 -6.94 C:205 14.71 -13.73 C:13 19.28 -9.11 C:14 15.76 -4.28 C:114 14.41 -8.65 O 11.60 -16.52 O 18.07 -19.23 O 21.60 -15.32 O 20.49 -5.63 O 20.40 -10.78 O 19.28 -4.92 O 16.98 -6.80 O 16.86 -3.58 O 12.08 -12.83 C:202 13.99 -16.03 C:207 19.33 -17.08 C:208 19.46 -15.93 C:204 16.36 -15.53 C:113 18.62 -13.29 C:115 13.41 -13.29 C:2 13.12 -5.08 C:102 11.71 -9.50 C:106 15.67 -12.19 O 21.72 -7.66 O 12.38 -14.23 O 16.65 -16.89 O 20.00 -13.54 O 18.19 -9.64 C:203 15.01 -15.09 C:201 12.65 -15.60 C:11 19.28 -7.71 C:206 18.07 -17.84 C:209 20.30 -14.91 C:12 20.49 -7.00 C:112 18.96 -10.78 C:8 18.07 -5.63 C:111 18.19 -11.93 C:107 16.86 -11.48 C:4 14.41 -7.41 C:7 18.07 -7.00 C:5 15.76 -7.00 C:15 15.67 -8.14 C:9 16.86 -4.97 C:3 13.65 -6.31 C:1 14.41 -5.22 C:101 13.12 -9.64 C:103 12.29 -10.78 C:109 15.67 -9.36 C:6 16.86 -7.66 C:105 14.41 -11.48 C:10 15.76 -5.63 C:110 14.41 -10.06 C:104 13.12 -11.93 C:108 16.86 -10.06 51 1 -1 52 2 -2 3 26 1 4 31 1 5 33 1 53 6 -1 54 7 -1 8 32 2 9 34 2 10 35 2 11 36 2 12 37 2 13 38 2 44 14 -1 45 15 -1 55 16 -1 17 31 2 17 32 1 18 19 1 18 34 1 19 35 1 20 28 1 20 31 1 21 29 1 21 39 1 22 27 1 22 55 1 46 23 -1 47 23 -1 48 24 -1 49 24 -1 25 40 1 25 52 1 26 36 1 27 32 1 28 34 1 29 35 1 30 37 1 56 30 -1 33 36 1 33 42 2 37 39 1 38 42 1 38 45 1 39 40 2 40 56 1 41 43 2 41 44 1 41 46 1 42 51 1 43 51 1 43 53 1 50 44 -2 45 53 1 46 47 1 47 53 1 48 49 1 48 54 1 49 55 1 50 54 1 50 56 1 51 56 1 52 54 1 52 55 1', '56 64 H 17.69 -8.32 H 14.41 -12.48 C 22.92 -6.94 C 14.71 -13.73 C 19.28 -9.11 C 15.76 -4.28 C 14.41 -8.65 O 11.60 -16.52 O 18.07 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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
(19656, 'Spicachlorantins D', '', 'Terpenoids', 'Sesquiterpenoids', 'Lindenanes', '[H][C@:105]13[CH2:106][C:107]7=[C:111]9[CH2:113]O[C:209](=O)[CH2:208][CH2:207][C:206](=O)O[CH2:204][C:203]([CH3:205])=[CH:202][C:201](=O)O[CH2:115][C@:104]1(O)[C@H:103]2[CH2:102][C@H:101]2[C@:110]3([CH3:114])[C@@H:109]8[CH2:15][C@@:4]6(OO)[C:5]4=[C:6]([C:7](=[C:11]([CH3:13])[C:12](=O)O[CH3:12001])[C:8](=O)[C@H:9](O)[C@@:10]4([CH3:14])[C@@H:1]5[CH2:2][C@@H:3]56)[C@:108]78O[C:112]9=O', '[H][C@]13CC7=C9COC(=O)CCC(=O)OCC(C)=CC(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]3(C)[C@@H]8C[C@@]6(OO)C4=C(C(=C(C)C(=O)OC)C(=O)[C@H](O)[C@@]4(C)[C@@H]5C[C@@H]56)[C@]78OC9=O', '[H][C@:57]13[CH2:24][C:172]7=[C:125]9[CH2:55]O[C:172](=O)[CH2:29][CH2:29][C:171](=O)O[CH2:66][C:154]([CH3:16])=[CH:113][C:166](=O)O[CH2:71][C@:78]1(O)[C@H:29]2[CH2:10][C@H:27]2[C@:45]3([CH3:24])[C@@H:53]8[CH2:37][C@@:91]6(OO)[C:159]4=[C:127]([C:143](=[C:129]([CH3:21])[C:170](=O)O[CH3:53])[C:199](=O)[C@H:78](O)[C@@:50]4([CH3:15])[C@@H:26]5[CH2:8][C@@H:28]56)[C@:87]78O[C:171]9=O', '56 64 H 14.42 -12.49 C:12001 22.93 -7.00 C:205 14.74 -13.74 C:13 19.30 -9.12 C:14 15.77 -4.29 C:114 14.42 -8.65 O 11.61 -16.56 O 18.08 -19.26 O 21.61 -15.34 O 20.51 -5.62 O 20.41 -10.78 O 19.30 -4.93 O 12.02 -7.55 O 16.87 -3.59 O 12.09 -12.86 C:202 13.99 -16.04 C:207 19.35 -17.11 C:208 19.47 -15.94 C:204 16.36 -15.54 C:113 18.64 -13.31 C:115 13.41 -13.31 C:102 11.72 -9.52 C:2 13.11 -5.08 C:106 15.68 -12.20 C:15 15.68 -8.14 O 21.72 -7.72 O 13.25 -8.17 O 16.65 -16.92 O 20.00 -13.55 O 12.39 -14.24 O 18.19 -9.66 C:203 15.03 -15.11 C:201 12.66 -15.61 C:11 19.30 -7.72 C:206 18.08 -17.86 C:209 20.30 -14.93 C:12 20.51 -7.00 C:112 18.98 -10.78 C:8 18.08 -5.65 C:111 18.19 -11.94 C:7 18.08 -7.00 C:107 16.87 -11.49 C:6 16.87 -7.66 C:5 15.77 -7.00 C:9 16.87 -4.98 C:1 14.42 -5.22 C:101 13.11 -9.66 C:103 12.30 -10.78 C:3 13.65 -6.33 C:109 15.68 -9.38 C:105 14.42 -11.49 C:10 15.77 -5.65 C:110 14.42 -10.08 C:104 13.11 -11.94 C:4 14.42 -7.42 C:108 16.87 -10.08 51 1 -2 2 26 1 3 32 1 4 34 1 52 5 -1 53 6 -1 7 33 2 8 35 2 9 36 2 10 37 2 11 38 2 12 39 2 13 27 1 45 14 -1 54 15 -1 16 32 2 16 33 1 17 18 1 17 35 1 18 36 1 19 28 1 19 32 1 20 29 1 20 40 1 21 30 1 21 54 1 47 22 -1 48 22 -1 46 23 -1 49 23 -1 24 42 1 24 51 1 50 25 -2 25 55 1 26 37 1 55 27 -1 28 35 1 29 36 1 30 33 1 31 38 1 56 31 -1 34 37 1 34 41 2 38 40 1 39 41 1 39 45 1 40 42 2 41 43 1 42 56 1 43 44 2 43 56 1 44 52 1 44 55 1 45 52 1 46 49 1 46 52 1 47 48 1 47 53 1 48 54 1 49 55 1 50 53 1 50 56 1 51 53 1 51 54 1', '56 64 H 14.42 -12.49 C 22.93 -7.00 C 14.74 -13.74 C 19.30 -9.12 C 15.77 -4.29 C 14.42 -8.65 O 11.61 -16.56 O 18.08 -19.26 O 21.61 -15.34 O 20.51 -5.62 O 20.41 -10.78 O 19.30 -4.93 O 12.02 -7.55 O 16.87 -3.59 O 12.09 -12.86 C 13.99 -16.04 C 19.35 -17.11 C 19.47 -15.94 C 16.36 -15.54 C 18.64 -13.31 C 13.41 -13.31 C 11.72 -9.52 C 13.11 -5.08 C 15.68 -12.20 C 15.68 -8.14 O 21.72 -7.72 O 13.25 -8.17 O 16.65 -16.92 O 20.00 -13.55 O 12.39 -14.24 O 18.19 -9.66 C 15.03 -15.11 C 12.66 -15.61 C 19.30 -7.72 C 18.08 -17.86 C 20.30 -14.93 C 20.51 -7.00 C 18.98 -10.78 C 18.08 -5.65 C 18.19 -11.94 C 18.08 -7.00 C 16.87 -11.49 C 16.87 -7.66 C 15.77 -7.00 C 16.87 -4.98 C 14.42 -5.22 C 13.11 -9.66 C 12.30 -10.78 C 13.65 -6.33 C 15.68 -9.38 C 14.42 -11.49 C 15.77 -5.65 C 14.42 -10.08 C 13.11 -11.94 C 14.42 -7.42 C 16.87 -10.08 51 1 -2 2 26 1 3 32 1 4 34 1 52 5 -1 53 6 -1 7 33 2 8 35 2 9 36 2 10 37 2 11 38 2 12 39 2 13 27 1 45 14 -1 54 15 -1 16 32 2 16 33 1 17 18 1 17 35 1 18 36 1 19 28 1 19 32 1 20 29 1 20 40 1 21 30 1 21 54 1 47 22 -1 48 22 -1 46 23 -1 49 23 -1 24 42 1 24 51 1 50 25 -2 25 55 1 26 37 1 55 27 -1 28 35 1 29 36 1 30 33 1 31 38 1 56 31 -1 34 37 1 34 41 2 38 40 1 39 41 1 39 45 1 40 42 2 41 43 1 42 56 1 43 44 2 43 56 1 44 52 1 44 55 1 45 52 1 46 49 1 46 52 1 47 48 1 47 53 1 48 54 1 49 55 1 50 53 1 50 56 1 51 53 1 51 54 1', '56 64 H 14.42 -12.49 C:53 22.93 -7.00 C:16 14.74 -13.74 C:21 19.30 -9.12 C:15 15.77 -4.29 C:24 14.42 -8.65 O 11.61 -16.56 O 18.08 -19.26 O 21.61 -15.34 O 20.51 -5.62 O 20.41 -10.78 O 19.30 -4.93 O 12.02 -7.55 O 16.87 -3.59 O 12.09 -12.86 C:113 13.99 -16.04 C:29 19.35 -17.11 C:29 19.47 -15.94 C:66 16.36 -15.54 C:55 18.64 -13.31 C:71 13.41 -13.31 C:10 11.72 -9.52 C:8 13.11 -5.08 C:24 15.68 -12.20 C:37 15.68 -8.14 O 21.72 -7.72 O 13.25 -8.17 O 16.65 -16.92 O 20.00 -13.55 O 12.39 -14.24 O 18.19 -9.66 C:154 15.03 -15.11 C:166 12.66 -15.61 C:129 19.30 -7.72 C:171 18.08 -17.86 C:172 20.30 -14.93 C:170 20.51 -7.00 C:171 18.98 -10.78 C:199 18.08 -5.65 C:125 18.19 -11.94 C:143 18.08 -7.00 C:172 16.87 -11.49 C:127 16.87 -7.66 C:159 15.77 -7.00 C:78 16.87 -4.98 C:26 14.42 -5.22 C:27 13.11 -9.66 C:29 12.30 -10.78 C:28 13.65 -6.33 C:53 15.68 -9.38 C:57 14.42 -11.49 C:50 15.77 -5.65 C:45 14.42 -10.08 C:78 13.11 -11.94 C:91 14.42 -7.42 C:87 16.87 -10.08 51 1 -2 2 26 1 3 32 1 4 34 1 52 5 -1 53 6 -1 7 33 2 8 35 2 9 36 2 10 37 2 11 38 2 12 39 2 13 27 1 45 14 -1 54 15 -1 16 32 2 16 33 1 17 18 1 17 35 1 18 36 1 19 28 1 19 32 1 20 29 1 20 40 1 21 30 1 21 54 1 47 22 -1 48 22 -1 46 23 -1 49 23 -1 24 42 1 24 51 1 50 25 -2 25 55 1 26 37 1 55 27 -1 28 35 1 29 36 1 30 33 1 31 38 1 56 31 -1 34 37 1 34 41 2 38 40 1 39 41 1 39 45 1 40 42 2 41 43 1 42 56 1 43 44 2 43 56 1 44 52 1 44 55 1 45 52 1 46 49 1 46 52 1 47 48 1 47 53 1 48 54 1 49 55 1 50 53 1 50 56 1 51 53 1 51 54 1', 'C40H44O15', 764.427, 'C', 'ttl09_6032_2', 4933, '', '', '1', 55, NULL, NULL),
(19657, 'Spicachlorantins E', '', 'Terpenoids', 'Sesquiterpenoids', 'Lindenanes', '[H][C@@:105]68[CH2:106][C:107]1=[C:111]([CH2:113]O[C:112001]([CH3:112002])=O)[C:112](=O)O[C@@:108]15[C:6]2=[C:5]4[C@@:10]([CH3:14])([C@@H:9](O)[C:8](=O)[C:7]2=[C:11]([CH3:13])[C:12](=O)O[CH3:12001])[C@@H:1]3[CH2:2][C@@H:3]3[C@@:4]4(OO)[CH2:15][C@H:109]5[C@@:110]6([CH3:114])[C@@H:101]7[CH2:102][C@@H:103]7[C@@:104]8(O)[CH2:115]O[C:201](=O)[C:202]([CH3:205])=[CH:203][CH3:204]', '[H][C@@]68CC1=C(COC(C)=O)C(=O)O[C@@]15C2=C4[C@@](C)([C@@H](O)C(=O)C2=C(C)C(=O)OC)[C@@H]3C[C@@H]3[C@@]4(OO)C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]8(O)COC(=O)C(C)=CC', '[H][C@@:55]68[CH2:22][C:170]1=[C:125]([CH2:55]O[C:20]([CH3:170])=O)[C:172](=O)O[C@@:87]15[C:127]2=[C:159]4[C@@:50]([CH3:15])([C@@H:78](O)[C:199](=O)[C:143]2=[C:129]([CH3:21])[C:170](=O)O[CH3:53])[C@@H:26]3[CH2:8][C@@H:28]3[C@@:91]4(OO)[CH2:37][C@H:52]5[C@@:45]6([CH3:24])[C@@H:27]7[CH2:10][C@@H:29]7[C@@:78]8(O)[CH2:71]O[C:168](=O)[C:128]([CH3:12])=[CH:139][CH3:15]', '52 59 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(19663, 'Dendronobilin A', '(1R,2R,4S,5S,6S,8S,9R)-2,8-dihydroxycopacamphan-15-one', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@:6]12[CH2:11][C@H:12](O)[C@@:13]3([CH3:14])[C:15](=O)[C@@H:5]1[C@H:4]([CH:8]([CH3:9])[CH3:10])[CH2:3][C@@H:2](O)[C@:1]23[CH3:7]', '[H][C@]12C[C@H](O)[C@@]3(C)C(=O)[C@@H]1[C@H](C(C)C)C[C@@H](O)[C@]23C', '[H][C@:38]12[CH2:36][C@H:76](O)[C@@:65]3([CH3:8])[C:223](=O)[C@@H:57]1[C@H:45]([CH:30]([CH3:21])[CH3:21])[CH2:31][C@@H:72](O)[C@:56]23[CH3:15]', '19 21 H 17.92 -13.04 C:9 13.09 -12.13 C:10 14.30 -14.22 C:14 19.68 -8.97 C:7 17.92 -9.34 O 16.30 -11.28 O 16.72 -8.64 O 21.46 -11.45 C:3 15.50 -10.74 C:11 19.25 -12.56 C:15 17.29 -11.52 C:8 14.30 -12.84 C:2 16.72 -10.04 C:12 20.06 -11.45 C:4 15.50 -12.13 C:5 16.72 -12.84 C:6 17.92 -12.13 C:13 19.25 -10.31 C:1 17.92 -10.74 17 1 -2 2 12 1 3 12 1 18 4 -2 19 5 -2 6 11 2 13 7 -1 14 8 -1 9 13 1 9 15 1 10 14 1 10 17 1 16 11 -1 11 18 1 15 12 -2 13 19 1 14 18 1 15 16 1 16 17 1 17 19 1 18 19 1', '19 21 H 17.92 -13.04 C 13.09 -12.13 C 14.30 -14.22 C 19.68 -8.97 C 17.92 -9.34 O 16.30 -11.28 O 16.72 -8.64 O 21.46 -11.45 C 15.50 -10.74 C 19.25 -12.56 C 17.29 -11.52 C 14.30 -12.84 C 16.72 -10.04 C 20.06 -11.45 C 15.50 -12.13 C 16.72 -12.84 C 17.92 -12.13 C 19.25 -10.31 C 17.92 -10.74 17 1 -2 2 12 1 3 12 1 18 4 -2 19 5 -2 6 11 2 13 7 -1 14 8 -1 9 13 1 9 15 1 10 14 1 10 17 1 16 11 -1 11 18 1 15 12 -2 13 19 1 14 18 1 15 16 1 16 17 1 17 19 1 18 19 1', '19 21 H 17.92 -13.04 C:21 13.09 -12.13 C:21 14.30 -14.22 C:8 19.68 -8.97 C:15 17.92 -9.34 O 16.30 -11.28 O 16.72 -8.64 O 21.46 -11.45 C:31 15.50 -10.74 C:36 19.25 -12.56 C:223 17.29 -11.52 C:30 14.30 -12.84 C:72 16.72 -10.04 C:76 20.06 -11.45 C:45 15.50 -12.13 C:57 16.72 -12.84 C:38 17.92 -12.13 C:65 19.25 -10.31 C:56 17.92 -10.74 17 1 -2 2 12 1 3 12 1 18 4 -2 19 5 -2 6 11 2 13 7 -1 14 8 -1 9 13 1 9 15 1 10 14 1 10 17 1 16 11 -1 11 18 1 15 12 -2 13 19 1 14 18 1 15 16 1 16 17 1 17 19 1 18 19 1', 'C15H24O3', 252.167, 'M', 'hca07_2386_1', 4935, '', '', '1', 55, NULL, NULL),
(19664, 'Dendronobilin B', '(2β,3β,4β,5β)-2,4,11-trihydroxypicrotoxano-3(15)-lactone', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@@:6]12[CH2:11][CH2:12][C@@H:13]([CH2:14]O)[C@:1]1([CH3:7])[C@H:2](O)[C@@H:3]3O[C:15](=O)[C@H:5]2[C@:4]3(O)[CH:8]([CH3:10])[CH3:9]', '[H][C@@]12CC[C@@H](CO)[C@]1(C)[C@H](O)[C@@H]3OC(=O)[C@H]2[C@]3(O)C(C)C', '[H][C@@:49]12[CH2:27][CH2:28][C@@H:47]([CH2:64]O)[C@:50]1([CH3:24])[C@H:75](O)[C@@H:90]3O[C:181](=O)[C@H:55]2[C@:82]3(O)[CH:30]([CH3:16])[CH3:15]', '21 23 H 18.28 -12.81 C:10 14.29 -14.00 C:9 13.06 -11.91 C:7 18.28 -9.13 O 15.80 -14.42 O 21.40 -8.48 O 17.09 -8.43 O 17.17 -11.35 C:14 20.03 -8.77 C:12 20.40 -11.22 C:11 19.60 -12.34 O 14.90 -11.46 C:15 15.80 -13.05 C:8 14.29 -12.61 C:13 19.60 -10.09 C:2 17.09 -9.83 C:3 15.89 -10.52 C:5 17.09 -12.61 C:6 18.28 -11.91 C:1 18.28 -10.52 C:4 15.89 -11.91 19 1 -2 2 14 1 3 14 1 20 4 -2 5 13 2 6 9 1 16 7 -1 21 8 -1 15 9 -2 10 11 1 10 15 1 11 19 1 12 13 1 17 12 -1 18 13 -1 14 21 1 15 20 1 16 17 1 16 20 1 17 21 1 18 19 1 18 21 1 19 20 1', '21 23 H 18.28 -12.81 C 14.29 -14.00 C 13.06 -11.91 C 18.28 -9.13 O 15.80 -14.42 O 21.40 -8.48 O 17.09 -8.43 O 17.17 -11.35 C 20.03 -8.77 C 20.40 -11.22 C 19.60 -12.34 O 14.90 -11.46 C 15.80 -13.05 C 14.29 -12.61 C 19.60 -10.09 C 17.09 -9.83 C 15.89 -10.52 C 17.09 -12.61 C 18.28 -11.91 C 18.28 -10.52 C 15.89 -11.91 19 1 -2 2 14 1 3 14 1 20 4 -2 5 13 2 6 9 1 16 7 -1 21 8 -1 15 9 -2 10 11 1 10 15 1 11 19 1 12 13 1 17 12 -1 18 13 -1 14 21 1 15 20 1 16 17 1 16 20 1 17 21 1 18 19 1 18 21 1 19 20 1', '21 23 H 18.28 -12.81 C:16 14.29 -14.00 C:15 13.06 -11.91 C:24 18.28 -9.13 O 15.80 -14.42 O 21.40 -8.48 O 17.09 -8.43 O 17.17 -11.35 C:64 20.03 -8.77 C:28 20.40 -11.22 C:27 19.60 -12.34 O 14.90 -11.46 C:181 15.80 -13.05 C:30 14.29 -12.61 C:47 19.60 -10.09 C:75 17.09 -9.83 C:90 15.89 -10.52 C:55 17.09 -12.61 C:49 18.28 -11.91 C:50 18.28 -10.52 C:82 15.89 -11.91 19 1 -2 2 14 1 3 14 1 20 4 -2 5 13 2 6 9 1 16 7 -1 21 8 -1 15 9 -2 10 11 1 10 15 1 11 19 1 12 13 1 17 12 -1 18 13 -1 14 21 1 15 20 1 16 17 1 16 20 1 17 21 1 18 19 1 18 21 1 19 20 1', 'C15H24O5', 284.165, 'M', 'hca07_2386_2', 4935, '', '', '1', 55, NULL, NULL),
(19665, 'Dendronobilin C', '(2β,3β,5β,9α,11β)-2,11-epoxy-9,11,13-trihydroxypicrotoxano-3(15)-lactone', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@:6]13[CH2:11][CH2:12][C@:13]4(O)[C@H:14](O)O[C@H:2]([C@@H:3]2O[C:15](=O)[C@H:5]1[C@@H:4]2[CH:8]([CH3:10])[CH2:9]O)[C@:1]34[CH3:7]', '[H][C@]13CC[C@]4(O)[C@H](O)O[C@H]([C@@H]2OC(=O)[C@H]1[C@@H]2C(C)CO)[C@]34C', '[H][C@:43]13[CH2:29][CH2:36][C@:90]4(O)[C@H:98](O)O[C@H:80]([C@@H:79]2O[C:179](=O)[C@H:43]1[C@@H:47]2[CH:32]([CH3:15])[CH2:65]O)[C@:50]34[CH3:26]', '22 25 H 18.55 -13.24 C:10 14.65 -14.41 C:7 18.55 -9.63 O 16.12 -14.82 O 13.44 -10.96 O 20.40 -8.00 O 21.01 -9.80 C:9 13.44 -12.36 C:11 19.84 -12.78 C:12 20.63 -11.68 O 15.23 -11.92 O 17.70 -8.99 C:15 16.12 -13.48 C:8 14.65 -13.04 C:14 19.41 -8.99 C:3 16.20 -11.00 C:2 17.38 -10.32 C:4 16.20 -12.36 C:5 17.38 -13.04 C:6 18.55 -12.36 C:1 18.55 -11.00 C:13 19.84 -10.57 20 1 -2 2 14 1 21 3 -2 4 13 2 5 8 1 15 6 -1 22 7 -2 8 14 1 9 10 1 9 20 1 10 22 1 11 13 1 16 11 -1 12 15 1 17 12 -1 19 13 -1 18 14 -2 15 22 1 16 17 1 16 18 1 17 21 1 18 19 1 19 20 1 20 21 1 21 22 1', '22 25 H 18.55 -13.24 C 14.65 -14.41 C 18.55 -9.63 O 16.12 -14.82 O 13.44 -10.96 O 20.40 -8.00 O 21.01 -9.80 C 13.44 -12.36 C 19.84 -12.78 C 20.63 -11.68 O 15.23 -11.92 O 17.70 -8.99 C 16.12 -13.48 C 14.65 -13.04 C 19.41 -8.99 C 16.20 -11.00 C 17.38 -10.32 C 16.20 -12.36 C 17.38 -13.04 C 18.55 -12.36 C 18.55 -11.00 C 19.84 -10.57 20 1 -2 2 14 1 21 3 -2 4 13 2 5 8 1 15 6 -1 22 7 -2 8 14 1 9 10 1 9 20 1 10 22 1 11 13 1 16 11 -1 12 15 1 17 12 -1 19 13 -1 18 14 -2 15 22 1 16 17 1 16 18 1 17 21 1 18 19 1 19 20 1 20 21 1 21 22 1', '22 25 H 18.55 -13.24 C:15 14.65 -14.41 C:26 18.55 -9.63 O 16.12 -14.82 O 13.44 -10.96 O 20.40 -8.00 O 21.01 -9.80 C:65 13.44 -12.36 C:29 19.84 -12.78 C:36 20.63 -11.68 O 15.23 -11.92 O 17.70 -8.99 C:179 16.12 -13.48 C:32 14.65 -13.04 C:98 19.41 -8.99 C:79 16.20 -11.00 C:80 17.38 -10.32 C:47 16.20 -12.36 C:43 17.38 -13.04 C:43 18.55 -12.36 C:50 18.55 -11.00 C:90 19.84 -10.57 20 1 -2 2 14 1 21 3 -2 4 13 2 5 8 1 15 6 -1 22 7 -2 8 14 1 9 10 1 9 20 1 10 22 1 11 13 1 16 11 -1 12 15 1 17 12 -1 19 13 -1 18 14 -2 15 22 1 16 17 1 16 18 1 17 21 1 18 19 1 19 20 1 20 21 1 21 22 1', 'C15H22O6', 298.165, 'D', 'hca07_2386_3', 4935, '', '', '1', 55, NULL, NULL),
(19666, 'Dendronobilin C', '(2β,3β,5β,9α,11β)-2,11-epoxy-9,11,13-trihydroxypicrotoxano-3(15)-lactone', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@:6]13[CH2:11][CH2:12][C@:13]4(O)[C@H:14](O)O[C@H:2]([C@@H:3]2O[C:15](=O)[C@H:5]1[C@@H:4]2[CH:8]([CH3:10])[CH2:9]O)[C@:1]34[CH3:7]', '[H][C@]13CC[C@]4(O)[C@H](O)O[C@H]([C@@H]2OC(=O)[C@H]1[C@@H]2C(C)CO)[C@]34C', '[H][C@:45]13[CH2:30][CH2:38][C@:92]4(O)[C@H:100](O)O[C@H:83]([C@@H:81]2O[C:181](=O)[C@H:45]1[C@@H:49]2[CH:33]([CH3:15])[CH2:67]O)[C@:51]34[CH3:26]', '22 25 H 18.55 -13.24 C:10 14.65 -14.41 C:7 18.55 -9.63 O 16.12 -14.82 O 13.44 -10.96 O 20.40 -8.00 O 21.01 -9.80 C:9 13.44 -12.36 C:11 19.84 -12.78 C:12 20.63 -11.68 O 15.23 -11.92 O 17.70 -8.99 C:15 16.12 -13.48 C:8 14.65 -13.04 C:14 19.41 -8.99 C:3 16.20 -11.00 C:2 17.38 -10.32 C:4 16.20 -12.36 C:5 17.38 -13.04 C:6 18.55 -12.36 C:1 18.55 -11.00 C:13 19.84 -10.57 20 1 -2 2 14 1 21 3 -2 4 13 2 5 8 1 15 6 -1 22 7 -2 8 14 1 9 10 1 9 20 1 10 22 1 11 13 1 16 11 -1 12 15 1 17 12 -1 19 13 -1 18 14 -2 15 22 1 16 17 1 16 18 1 17 21 1 18 19 1 19 20 1 20 21 1 21 22 1', '22 25 H 18.55 -13.24 C 14.65 -14.41 C 18.55 -9.63 O 16.12 -14.82 O 13.44 -10.96 O 20.40 -8.00 O 21.01 -9.80 C 13.44 -12.36 C 19.84 -12.78 C 20.63 -11.68 O 15.23 -11.92 O 17.70 -8.99 C 16.12 -13.48 C 14.65 -13.04 C 19.41 -8.99 C 16.20 -11.00 C 17.38 -10.32 C 16.20 -12.36 C 17.38 -13.04 C 18.55 -12.36 C 18.55 -11.00 C 19.84 -10.57 20 1 -2 2 14 1 21 3 -2 4 13 2 5 8 1 15 6 -1 22 7 -2 8 14 1 9 10 1 9 20 1 10 22 1 11 13 1 16 11 -1 12 15 1 17 12 -1 19 13 -1 18 14 -2 15 22 1 16 17 1 16 18 1 17 21 1 18 19 1 19 20 1 20 21 1 21 22 1', '22 25 H 18.55 -13.24 C:15 14.65 -14.41 C:26 18.55 -9.63 O 16.12 -14.82 O 13.44 -10.96 O 20.40 -8.00 O 21.01 -9.80 C:67 13.44 -12.36 C:30 19.84 -12.78 C:38 20.63 -11.68 O 15.23 -11.92 O 17.70 -8.99 C:181 16.12 -13.48 C:33 14.65 -13.04 C:100 19.41 -8.99 C:81 16.20 -11.00 C:83 17.38 -10.32 C:49 16.20 -12.36 C:45 17.38 -13.04 C:45 18.55 -12.36 C:51 18.55 -11.00 C:92 19.84 -10.57 20 1 -2 2 14 1 21 3 -2 4 13 2 5 8 1 15 6 -1 22 7 -2 8 14 1 9 10 1 9 20 1 10 22 1 11 13 1 16 11 -1 12 15 1 17 12 -1 19 13 -1 18 14 -2 15 22 1 16 17 1 16 18 1 17 21 1 18 19 1 19 20 1 20 21 1 21 22 1', 'C15H22O6', 298.165, 'M', 'hca07_2386_3', 4935, '', '', '1', 55, NULL, NULL),
(19667, 'Dendronobilin D', '(2β,3β,5β,12R*)-2,11,13-trihydroxypicrotoxano-3(15)-lactone', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@@:6]12[CH2:11][CH2:12][C@@H:13]([CH2:14]O)[C@:1]1([CH3:7])[C@H:2](O)[C@@H:3]3O[C:15](=O)[C@H:5]2[C@@H:4]3[C@@H:8]([CH3:10])[CH2:9]O', '[H][C@@]12CC[C@@H](CO)[C@]1(C)[C@H](O)[C@@H]3OC(=O)[C@H]2[C@@H]3[C@@H](C)CO', '[H][C@@:47]12[CH2:27][CH2:28][C@@H:47]([CH2:63]O)[C@:51]1([CH3:24])[C@H:73](O)[C@@H:86]3O[C:182](=O)[C@H:47]2[C@@H:49]3[C@@H:34]([CH3:15])[CH2:67]O', '21 23 H 18.28 -12.81 C:10 14.29 -14.00 C:7 18.28 -9.13 O 15.80 -14.42 O 13.06 -10.51 O 21.40 -8.48 O 17.09 -8.43 C:9 13.06 -11.91 C:14 20.03 -8.77 C:12 20.40 -11.22 C:11 19.60 -12.34 O 14.90 -11.46 C:15 15.80 -13.05 C:8 14.29 -12.61 C:13 19.60 -10.09 C:2 17.09 -9.83 C:3 15.89 -10.51 C:4 15.89 -11.91 C:5 17.09 -12.61 C:6 18.28 -11.91 C:1 18.28 -10.51 20 1 -2 2 14 1 21 3 -2 4 13 2 5 8 1 6 9 1 16 7 -1 14 8 -1 15 9 -2 10 11 1 10 15 1 11 20 1 12 13 1 17 12 -1 19 13 -1 18 14 -2 15 21 1 16 17 1 16 21 1 17 18 1 18 19 1 19 20 1 20 21 1', '21 23 H 18.28 -12.81 C 14.29 -14.00 C 18.28 -9.13 O 15.80 -14.42 O 13.06 -10.51 O 21.40 -8.48 O 17.09 -8.43 C 13.06 -11.91 C 20.03 -8.77 C 20.40 -11.22 C 19.60 -12.34 O 14.90 -11.46 C 15.80 -13.05 C 14.29 -12.61 C 19.60 -10.09 C 17.09 -9.83 C 15.89 -10.51 C 15.89 -11.91 C 17.09 -12.61 C 18.28 -11.91 C 18.28 -10.51 20 1 -2 2 14 1 21 3 -2 4 13 2 5 8 1 6 9 1 16 7 -1 14 8 -1 15 9 -2 10 11 1 10 15 1 11 20 1 12 13 1 17 12 -1 19 13 -1 18 14 -2 15 21 1 16 17 1 16 21 1 17 18 1 18 19 1 19 20 1 20 21 1', '21 23 H 18.28 -12.81 C:15 14.29 -14.00 C:24 18.28 -9.13 O 15.80 -14.42 O 13.06 -10.51 O 21.40 -8.48 O 17.09 -8.43 C:67 13.06 -11.91 C:63 20.03 -8.77 C:28 20.40 -11.22 C:27 19.60 -12.34 O 14.90 -11.46 C:182 15.80 -13.05 C:34 14.29 -12.61 C:47 19.60 -10.09 C:73 17.09 -9.83 C:86 15.89 -10.51 C:49 15.89 -11.91 C:47 17.09 -12.61 C:47 18.28 -11.91 C:51 18.28 -10.51 20 1 -2 2 14 1 21 3 -2 4 13 2 5 8 1 6 9 1 16 7 -1 14 8 -1 15 9 -2 10 11 1 10 15 1 11 20 1 12 13 1 17 12 -1 19 13 -1 18 14 -2 15 21 1 16 17 1 16 21 1 17 18 1 18 19 1 19 20 1 20 21 1', 'C15H24O5', 284.165, 'M', 'hca07_2386_4', 4935, '', '', '1', 55, NULL, NULL),
(19668, 'Dendronobilin E', '(2β,3β,5β,12S*)-2,11,13-trihydroxypicrotoxano-3(15)-lactone', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@@:6]12[CH2:11][CH2:12][C@@H:13]([CH2:14]O)[C@:1]1([CH3:7])[C@H:2](O)[C@@H:3]3O[C:15](=O)[C@H:5]2[C@@H:4]3[C@H:8]([CH3:10])[CH2:9]O', '[H][C@@]12CC[C@@H](CO)[C@]1(C)[C@H](O)[C@@H]3OC(=O)[C@H]2[C@@H]3[C@H](C)CO', '[H][C@@:47]12[CH2:27][CH2:28][C@@H:47]([CH2:63]O)[C@:51]1([CH3:24])[C@H:74](O)[C@@H:86]3O[C:182](=O)[C@H:47]2[C@@H:50]3[C@H:34]([CH3:15])[CH2:67]O', '21 23 H 18.28 -12.81 C:10 14.29 -14.00 C:7 18.28 -9.13 O 15.80 -14.42 O 13.06 -10.51 O 21.40 -8.48 O 17.09 -8.43 C:9 13.06 -11.91 C:14 20.03 -8.77 C:12 20.40 -11.22 C:11 19.60 -12.34 O 14.90 -11.46 C:15 15.80 -13.05 C:8 14.29 -12.61 C:13 19.60 -10.09 C:2 17.09 -9.83 C:3 15.89 -10.51 C:4 15.89 -11.91 C:5 17.09 -12.61 C:6 18.28 -11.91 C:1 18.28 -10.51 20 1 -2 2 14 1 21 3 -2 4 13 2 5 8 1 6 9 1 16 7 -1 14 8 -2 15 9 -2 10 11 1 10 15 1 11 20 1 12 13 1 17 12 -1 19 13 -1 18 14 -2 15 21 1 16 17 1 16 21 1 17 18 1 18 19 1 19 20 1 20 21 1', '21 23 H 18.28 -12.81 C 14.29 -14.00 C 18.28 -9.13 O 15.80 -14.42 O 13.06 -10.51 O 21.40 -8.48 O 17.09 -8.43 C 13.06 -11.91 C 20.03 -8.77 C 20.40 -11.22 C 19.60 -12.34 O 14.90 -11.46 C 15.80 -13.05 C 14.29 -12.61 C 19.60 -10.09 C 17.09 -9.83 C 15.89 -10.51 C 15.89 -11.91 C 17.09 -12.61 C 18.28 -11.91 C 18.28 -10.51 20 1 -2 2 14 1 21 3 -2 4 13 2 5 8 1 6 9 1 16 7 -1 14 8 -2 15 9 -2 10 11 1 10 15 1 11 20 1 12 13 1 17 12 -1 19 13 -1 18 14 -2 15 21 1 16 17 1 16 21 1 17 18 1 18 19 1 19 20 1 20 21 1', '21 23 H 18.28 -12.81 C:15 14.29 -14.00 C:24 18.28 -9.13 O 15.80 -14.42 O 13.06 -10.51 O 21.40 -8.48 O 17.09 -8.43 C:67 13.06 -11.91 C:63 20.03 -8.77 C:28 20.40 -11.22 C:27 19.60 -12.34 O 14.90 -11.46 C:182 15.80 -13.05 C:34 14.29 -12.61 C:47 19.60 -10.09 C:74 17.09 -9.83 C:86 15.89 -10.51 C:50 15.89 -11.91 C:47 17.09 -12.61 C:47 18.28 -11.91 C:51 18.28 -10.51 20 1 -2 2 14 1 21 3 -2 4 13 2 5 8 1 6 9 1 16 7 -1 14 8 -2 15 9 -2 10 11 1 10 15 1 11 20 1 12 13 1 17 12 -1 19 13 -1 18 14 -2 15 21 1 16 17 1 16 21 1 17 18 1 18 19 1 19 20 1 20 21 1', 'C15H24O5', 284.165, 'M', 'hca07_2386_5', 4935, '', '', '1', 55, NULL, NULL),
(19669, 'Dendronobilin F', '(2β,3β,5β,9α)-9,10-cyclo-2,11,13-trihydroxypicrotoxano-3(15)-lactone', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@@:6]13[CH2:11][CH2:12][C@@:13]2([CH2:14]O)[CH2:7][C@@:1]12[C@H:2](O)[C@@H:3]4O[C:15](=O)[C@H:5]3[C@@H:4]4[C@@H:8]([CH3:10])[CH2:9]O', '[H][C@@]13CC[C@@]2(CO)C[C@@]12[C@H](O)[C@@H]4OC(=O)[C@H]3[C@@H]4[C@@H](C)CO', '[H][C@@:40]13[CH2:26][CH2:31][C@@:40]2([CH2:66]O)[CH2:15][C@@:36]12[C@H:68](O)[C@@H:86]4O[C:181](=O)[C@H:48]3[C@@H:50]4[C@@H:33]([CH3:15])[CH2:67]O', '21 24 H 18.27 -12.82 C:10 14.29 -14.00 O 15.80 -14.42 O 13.07 -10.53 O 21.37 -8.50 O 17.08 -8.45 C:9 13.07 -11.92 C:14 20.01 -8.79 C:11 19.58 -12.35 C:12 20.38 -11.23 C:7 18.62 -9.08 O 14.90 -11.47 C:15 15.80 -13.06 C:8 14.29 -12.62 C:2 17.08 -9.85 C:3 15.89 -10.53 C:4 15.89 -11.92 C:5 17.08 -12.62 C:6 18.27 -11.92 C:13 19.58 -10.11 C:1 18.27 -10.53 19 1 -2 2 14 1 3 13 2 4 7 1 5 8 1 15 6 -1 14 7 -1 20 8 -1 9 10 1 9 19 1 10 20 1 11 20 1 21 11 -2 12 13 1 16 12 -1 18 13 -1 17 14 -2 15 16 1 15 21 1 16 17 1 17 18 1 18 19 1 19 21 1 20 21 1', '21 24 H 18.27 -12.82 C 14.29 -14.00 O 15.80 -14.42 O 13.07 -10.53 O 21.37 -8.50 O 17.08 -8.45 C 13.07 -11.92 C 20.01 -8.79 C 19.58 -12.35 C 20.38 -11.23 C 18.62 -9.08 O 14.90 -11.47 C 15.80 -13.06 C 14.29 -12.62 C 17.08 -9.85 C 15.89 -10.53 C 15.89 -11.92 C 17.08 -12.62 C 18.27 -11.92 C 19.58 -10.11 C 18.27 -10.53 19 1 -2 2 14 1 3 13 2 4 7 1 5 8 1 15 6 -1 14 7 -1 20 8 -1 9 10 1 9 19 1 10 20 1 11 20 1 21 11 -2 12 13 1 16 12 -1 18 13 -1 17 14 -2 15 16 1 15 21 1 16 17 1 17 18 1 18 19 1 19 21 1 20 21 1', '21 24 H 18.27 -12.82 C:15 14.29 -14.00 O 15.80 -14.42 O 13.07 -10.53 O 21.37 -8.50 O 17.08 -8.45 C:67 13.07 -11.92 C:66 20.01 -8.79 C:26 19.58 -12.35 C:31 20.38 -11.23 C:15 18.62 -9.08 O 14.90 -11.47 C:181 15.80 -13.06 C:33 14.29 -12.62 C:68 17.08 -9.85 C:86 15.89 -10.53 C:50 15.89 -11.92 C:48 17.08 -12.62 C:40 18.27 -11.92 C:40 19.58 -10.11 C:36 18.27 -10.53 19 1 -2 2 14 1 3 13 2 4 7 1 5 8 1 15 6 -1 14 7 -1 20 8 -1 9 10 1 9 19 1 10 20 1 11 20 1 21 11 -2 12 13 1 16 12 -1 18 13 -1 17 14 -2 15 16 1 15 21 1 16 17 1 17 18 1 18 19 1 19 21 1 20 21 1', 'C15H22O5', 282.165, 'M', 'hca07_2386_6', 4935, '', '', '1', 55, NULL, NULL),
(19670, 'Dendronobilin G', '(9β,10α)-muurol-4-ene-9,10,11-triol', 'Terpenoids', 'Sesquiterpenoids', 'Muurolanes', '[H][C@@:6]12[CH:5]=[C:4]([CH2:14]O)[CH2:3][CH2:2][C@:1]1([H])[C@:10]([CH3:15])(O)[C@@H:9](O)[CH2:8][C@H:7]2[CH:11]([CH3:13])[CH3:12]', '[H][C@@]12C=C(CO)CC[C@]1([H])[C@](C)(O)[C@@H](O)C[C@H]2C(C)C', '[H][C@@:40]12[CH:124]=[C:140]([CH2:67]O)[CH2:28][CH2:23][C@:50]1([H])[C@:76]([CH3:14])(O)[C@@H:79](O)[CH2:31][C@H:46]2[CH:27]([CH3:22])[CH3:15]', '20 21 H 17.87 -12.69 H 17.87 -9.13 C:13 20.38 -14.55 C:12 17.87 -14.55 C:15 19.82 -8.29 O 12.89 -11.69 O 21.60 -9.53 O 18.42 -8.29 C:5 16.62 -12.38 C:14 14.11 -12.38 C:3 15.37 -10.21 C:2 16.62 -9.49 C:8 20.38 -11.64 C:4 15.37 -11.64 C:11 19.12 -13.83 C:9 20.38 -10.21 C:7 19.12 -12.38 C:6 17.87 -11.64 C:10 19.12 -9.49 C:1 17.87 -10.21 18 1 -1 20 2 -1 3 15 1 4 15 1 19 5 -1 6 10 1 16 7 -1 19 8 -2 9 14 2 9 18 1 10 14 1 11 12 1 11 14 1 12 20 1 13 16 1 13 17 1 17 15 -1 16 19 1 17 18 1 18 20 1 19 20 1', '20 21 H 17.87 -12.69 H 17.87 -9.13 C 20.38 -14.55 C 17.87 -14.55 C 19.82 -8.29 O 12.89 -11.69 O 21.60 -9.53 O 18.42 -8.29 C 16.62 -12.38 C 14.11 -12.38 C 15.37 -10.21 C 16.62 -9.49 C 20.38 -11.64 C 15.37 -11.64 C 19.12 -13.83 C 20.38 -10.21 C 19.12 -12.38 C 17.87 -11.64 C 19.12 -9.49 C 17.87 -10.21 18 1 -1 20 2 -1 3 15 1 4 15 1 19 5 -1 6 10 1 16 7 -1 19 8 -2 9 14 2 9 18 1 10 14 1 11 12 1 11 14 1 12 20 1 13 16 1 13 17 1 17 15 -1 16 19 1 17 18 1 18 20 1 19 20 1', '20 21 H 17.87 -12.69 H 17.87 -9.13 C:22 20.38 -14.55 C:15 17.87 -14.55 C:14 19.82 -8.29 O 12.89 -11.69 O 21.60 -9.53 O 18.42 -8.29 C:124 16.62 -12.38 C:67 14.11 -12.38 C:28 15.37 -10.21 C:23 16.62 -9.49 C:31 20.38 -11.64 C:140 15.37 -11.64 C:27 19.12 -13.83 C:79 20.38 -10.21 C:46 19.12 -12.38 C:40 17.87 -11.64 C:76 19.12 -9.49 C:50 17.87 -10.21 18 1 -1 20 2 -1 3 15 1 4 15 1 19 5 -1 6 10 1 16 7 -1 19 8 -2 9 14 2 9 18 1 10 14 1 11 12 1 11 14 1 12 20 1 13 16 1 13 17 1 17 15 -1 16 19 1 17 18 1 18 20 1 19 20 1', 'C15H26O3', 254.175, 'M', 'hca07_2386_7', 4935, '', '', '1', 55, NULL, NULL),
(19671, 'Dendronobilin H', '(10α)-alloaromadendrane-10,12,14-triol', 'Terpenoids', 'Sesquiterpenoids', 'Aromadendranes', '[H][C@:1]12[CH2:2][CH2:3][C@@H:4]([CH3:15])[C@@:5]1([H])[C@@:6]3([H])[C@@:7]([H])([CH2:8][CH2:9][C@:10]2(O)[CH2:14]O)[C@@:11]3([CH3:13])[CH2:12]O', '[H][C@]12CC[C@@H](C)[C@@]1([H])[C@@]3([H])[C@@]([H])(CC[C@]2(O)CO)[C@@]3(C)CO', '[H][C@:54]12[CH2:25][CH2:30][C@@H:40]([CH3:17])[C@@:41]1([H])[C@@:25]3([H])[C@@:30]([H])([CH2:19][CH2:33][C@:77]2(O)[CH2:72]O)[C@@:25]3([CH3:24])[CH2:64]O', '22 24 H 16.58 -8.81 H 20.21 -12.41 H 16.58 -12.23 H 17.09 -12.89 C:15 14.66 -13.15 C:13 17.92 -14.65 O 19.61 -7.28 O 19.99 -15.61 O 16.87 -7.82 C:14 18.24 -7.55 C:12 19.99 -14.21 C:3 14.28 -10.51 C:2 15.14 -9.30 C:8 19.89 -10.60 C:9 19.27 -9.25 C:4 15.14 -11.74 C:1 16.58 -9.80 C:7 19.22 -11.95 C:10 17.79 -8.87 C:11 18.73 -13.37 C:5 16.58 -11.30 C:6 17.72 -12.26 17 1 -1 18 2 -2 21 3 -1 22 4 -2 16 5 -2 20 6 -2 7 10 1 8 11 1 19 9 -2 19 10 -1 20 11 -1 12 13 1 12 16 1 13 17 1 14 15 1 14 18 1 15 19 1 16 21 1 17 19 1 17 21 1 18 20 1 18 22 1 20 22 1 21 22 1', '22 24 H 16.58 -8.81 H 20.21 -12.41 H 16.58 -12.23 H 17.09 -12.89 C 14.66 -13.15 C 17.92 -14.65 O 19.61 -7.28 O 19.99 -15.61 O 16.87 -7.82 C 18.24 -7.55 C 19.99 -14.21 C 14.28 -10.51 C 15.14 -9.30 C 19.89 -10.60 C 19.27 -9.25 C 15.14 -11.74 C 16.58 -9.80 C 19.22 -11.95 C 17.79 -8.87 C 18.73 -13.37 C 16.58 -11.30 C 17.72 -12.26 17 1 -1 18 2 -2 21 3 -1 22 4 -2 16 5 -2 20 6 -2 7 10 1 8 11 1 19 9 -2 19 10 -1 20 11 -1 12 13 1 12 16 1 13 17 1 14 15 1 14 18 1 15 19 1 16 21 1 17 19 1 17 21 1 18 20 1 18 22 1 20 22 1 21 22 1', '22 24 H 16.58 -8.81 H 20.21 -12.41 H 16.58 -12.23 H 17.09 -12.89 C:17 14.66 -13.15 C:24 17.92 -14.65 O 19.61 -7.28 O 19.99 -15.61 O 16.87 -7.82 C:72 18.24 -7.55 C:64 19.99 -14.21 C:30 14.28 -10.51 C:25 15.14 -9.30 C:19 19.89 -10.60 C:33 19.27 -9.25 C:40 15.14 -11.74 C:54 16.58 -9.80 C:30 19.22 -11.95 C:77 17.79 -8.87 C:25 18.73 -13.37 C:41 16.58 -11.30 C:25 17.72 -12.26 17 1 -1 18 2 -2 21 3 -1 22 4 -2 16 5 -2 20 6 -2 7 10 1 8 11 1 19 9 -2 19 10 -1 20 11 -1 12 13 1 12 16 1 13 17 1 14 15 1 14 18 1 15 19 1 16 21 1 17 19 1 17 21 1 18 20 1 18 22 1 20 22 1 21 22 1', 'C15H26O3', 254.19, 'M', 'hca07_2386_8', 4935, '', '', '1', 55, NULL, NULL),
(19672, 'Dendronobilin I', '(5β)-cyclocopacamphane-5,12,15-triol', 'Terpenoids', 'Sesquiterpenoids', 'Cyclococamphanes', '[H][C@:1]12[C@H:10]([CH:11]([CH3:13])[CH2:12]O)[CH2:9][CH2:8][C@@:7]4([CH3:14])[C@@:6]1([H])[C@@H:5](O)[CH:4]3[CH:2]2[C@@:3]34[CH2:15]O', '[H][C@]12[C@H](C(C)CO)CC[C@@]4(C)[C@@]1([H])[C@@H](O)C3C2[C@@]34CO', '[H][C@:43]12[C@H:39]([CH:40]([CH3:15])[CH2:67]O)[CH2:24][CH2:36][C@@:45]4([CH3:22])[C@@:53]1([H])[C@@H:79](O)[CH:24]3[CH:20]2[C@@:31]34[CH2:60]O', '20 23 H 16.41 -11.72 H 19.09 -10.23 C:13 13.86 -10.83 C:14 19.50 -8.76 O 13.82 -13.57 O 16.41 -14.08 O 20.66 -10.99 C:12 15.03 -12.87 C:15 17.62 -13.39 C:9 16.22 -9.60 C:8 17.26 -9.01 C:11 15.03 -11.50 C:5 19.50 -11.76 C:10 16.22 -10.80 C:4 18.73 -12.68 C:2 16.36 -12.68 C:1 17.26 -11.38 C:7 18.28 -9.60 C:6 18.28 -10.80 C:3 17.62 -11.93 17 1 -2 19 2 -2 3 12 1 18 4 -2 5 8 1 6 9 1 13 7 -1 8 12 1 20 9 -1 10 11 1 10 14 1 11 18 1 14 12 -2 13 15 1 13 19 1 14 17 1 15 16 1 15 20 1 16 17 1 16 20 1 17 19 1 18 19 1 18 20 1', '20 23 H 16.41 -11.72 H 19.09 -10.23 C 13.86 -10.83 C 19.50 -8.76 O 13.82 -13.57 O 16.41 -14.08 O 20.66 -10.99 C 15.03 -12.87 C 17.62 -13.39 C 16.22 -9.60 C 17.26 -9.01 C 15.03 -11.50 C 19.50 -11.76 C 16.22 -10.80 C 18.73 -12.68 C 16.36 -12.68 C 17.26 -11.38 C 18.28 -9.60 C 18.28 -10.80 C 17.62 -11.93 17 1 -2 19 2 -2 3 12 1 18 4 -2 5 8 1 6 9 1 13 7 -1 8 12 1 20 9 -1 10 11 1 10 14 1 11 18 1 14 12 -2 13 15 1 13 19 1 14 17 1 15 16 1 15 20 1 16 17 1 16 20 1 17 19 1 18 19 1 18 20 1', '20 23 H 16.41 -11.72 H 19.09 -10.23 C:15 13.86 -10.83 C:22 19.50 -8.76 O 13.82 -13.57 O 16.41 -14.08 O 20.66 -10.99 C:67 15.03 -12.87 C:60 17.62 -13.39 C:24 16.22 -9.60 C:36 17.26 -9.01 C:40 15.03 -11.50 C:79 19.50 -11.76 C:39 16.22 -10.80 C:24 18.73 -12.68 C:20 16.36 -12.68 C:43 17.26 -11.38 C:45 18.28 -9.60 C:53 18.28 -10.80 C:31 17.62 -11.93 17 1 -2 19 2 -2 3 12 1 18 4 -2 5 8 1 6 9 1 13 7 -1 8 12 1 20 9 -1 10 11 1 10 14 1 11 18 1 14 12 -2 13 15 1 13 19 1 14 17 1 15 16 1 15 20 1 16 17 1 16 20 1 17 19 1 18 19 1 18 20 1', 'C15H24O3', 252.175, 'M', 'hca07_2386_9', 4935, '', '', '1', 55, NULL, NULL),
(19673, '10-azadesoxyartemisinin', '', 'Terpenoids', 'Sesquiterpenoids', 'Amorphanes', '[H][C@:1]13[CH2:2][CH2:3][C@@:4]4([CH3:14])O[C@H:5]2N[C:12](=O)[C@H:11]([CH3:13])[C@:7]([H])([CH2:8][CH2:9][C@H:10]1[CH3:15])[C@@:6]23O4', '[H][C@]13CC[C@@]4(C)O[C@H]2NC(=O)[C@H](C)[C@]([H])(CC[C@H]1C)[C@@]23O4', '[H][C@:46]13[CH2:23][CH2:35][C@@:108]4([CH3:22])O[C@H:82]2N[C:174](=O)[C@H:33]([CH3:12])[C@:44]([H])([CH2:24][CH2:34][C@H:35]1[CH3:19])[C@@:82]23O4', '21 24 H 18.14 -8.55 H 18.63 -12.37 C:15 19.42 -7.52 C:13 20.69 -13.97 C:14 13.77 -10.91 O 18.14 -15.35 C:9 20.69 -9.64 C:8 20.69 -11.09 C:3 15.71 -9.11 C:2 17.08 -8.82 N 16.96 -13.26 O 15.71 -11.62 O 16.66 -11.09 C:12 18.14 -13.97 C:10 19.42 -8.95 C:11 19.42 -13.26 C:5 16.96 -11.86 C:4 15.10 -10.36 C:1 18.14 -9.64 C:7 19.42 -11.80 C:6 18.14 -11.09 19 1 -2 20 2 -2 15 3 -2 16 4 -1 18 5 -1 6 14 2 7 8 1 7 15 1 8 20 1 9 10 1 9 18 1 10 19 1 11 14 1 17 11 -2 12 17 1 12 18 1 13 18 1 21 13 -2 14 16 1 15 19 1 16 20 1 17 21 1 19 21 1 20 21 1', '21 24 H 18.14 -8.55 H 18.63 -12.37 C 19.42 -7.52 C 20.69 -13.97 C 13.77 -10.91 O 18.14 -15.35 C 20.69 -9.64 C 20.69 -11.09 C 15.71 -9.11 C 17.08 -8.82 N 16.96 -13.26 O 15.71 -11.62 O 16.66 -11.09 C 18.14 -13.97 C 19.42 -8.95 C 19.42 -13.26 C 16.96 -11.86 C 15.10 -10.36 C 18.14 -9.64 C 19.42 -11.80 C 18.14 -11.09 19 1 -2 20 2 -2 15 3 -2 16 4 -1 18 5 -1 6 14 2 7 8 1 7 15 1 8 20 1 9 10 1 9 18 1 10 19 1 11 14 1 17 11 -2 12 17 1 12 18 1 13 18 1 21 13 -2 14 16 1 15 19 1 16 20 1 17 21 1 19 21 1 20 21 1', '21 24 H 18.14 -8.55 H 18.63 -12.37 C:19 19.42 -7.52 C:12 20.69 -13.97 C:22 13.77 -10.91 O 18.14 -15.35 C:34 20.69 -9.64 C:24 20.69 -11.09 C:35 15.71 -9.11 C:23 17.08 -8.82 N 16.96 -13.26 O 15.71 -11.62 O 16.66 -11.09 C:174 18.14 -13.97 C:35 19.42 -8.95 C:33 19.42 -13.26 C:82 16.96 -11.86 C:108 15.10 -10.36 C:46 18.14 -9.64 C:44 19.42 -11.80 C:82 18.14 -11.09 19 1 -2 20 2 -2 15 3 -2 16 4 -1 18 5 -1 6 14 2 7 8 1 7 15 1 8 20 1 9 10 1 9 18 1 10 19 1 11 14 1 17 11 -2 12 17 1 12 18 1 13 18 1 21 13 -2 14 16 1 15 19 1 16 20 1 17 21 1 19 21 1 20 21 1', 'C15H23NO3', 265.181, 'C', 'pha07_229_2', 4936, '', '', '1', 55, NULL, NULL),
(19674, '[15-13C2H3]-3β-hydroxy-dihydro-epi-deoxyarteannuin B', '', 'Terpenoids', 'Sesquiterpenoids', 'Cadinanes', '[H][C@@:7]13[CH2:8][CH2:9][C@@H:10]([CH3:15])[C@:1]2([H])[CH2:2][C@H:3](O)[C:4]([CH3:14])=[CH:5][C@@:6]12O[C:12](=O)[C@@H:11]3[CH3:13]', '[H][C@@]13CC[C@@H](C)[C@]2([H])C[C@H](O)C(C)=C[C@@]12OC(=O)[C@@H]3C', '[H][C@@:43]13[CH2:24][CH2:32][C@@H:29]([CH3:19])[C@:47]2([H])[CH2:32][C@H:71](O)[C:144]([CH3:20])=[CH:124][C@@:83]12O[C:179](=O)[C@@H:40]3[CH3:9]', '20 22 H 19.97 -12.73 H 17.87 -8.92 C:14 14.09 -12.16 C:15 19.14 -7.81 C:13 19.65 -14.77 O 16.96 -15.03 O 14.09 -9.36 C:5 16.60 -12.23 C:9 20.41 -10.03 C:8 20.41 -11.48 C:2 16.60 -9.29 O 16.93 -12.83 C:4 15.32 -11.48 C:12 17.61 -13.76 C:10 19.14 -9.29 C:11 18.82 -13.62 C:3 15.32 -10.03 C:7 19.14 -12.23 C:1 17.87 -10.03 C:6 17.87 -11.48 18 1 -2 19 2 -2 3 13 1 15 4 -2 16 5 -1 6 14 2 17 7 -1 8 13 2 8 20 1 9 10 1 9 15 1 10 18 1 11 17 1 11 19 1 12 14 1 20 12 -1 13 17 1 14 16 1 15 19 1 16 18 1 18 20 1 19 20 1', '20 22 H 19.97 -12.73 H 17.87 -8.92 C 14.09 -12.16 C 19.14 -7.81 C 19.65 -14.77 O 16.96 -15.03 O 14.09 -9.36 C 16.60 -12.23 C 20.41 -10.03 C 20.41 -11.48 C 16.60 -9.29 O 16.93 -12.83 C 15.32 -11.48 C 17.61 -13.76 C 19.14 -9.29 C 18.82 -13.62 C 15.32 -10.03 C 19.14 -12.23 C 17.87 -10.03 C 17.87 -11.48 18 1 -2 19 2 -2 3 13 1 15 4 -2 16 5 -1 6 14 2 17 7 -1 8 13 2 8 20 1 9 10 1 9 15 1 10 18 1 11 17 1 11 19 1 12 14 1 20 12 -1 13 17 1 14 16 1 15 19 1 16 18 1 18 20 1 19 20 1', '20 22 H 19.97 -12.73 H 17.87 -8.92 C:20 14.09 -12.16 C:19 19.14 -7.81 C:9 19.65 -14.77 O 16.96 -15.03 O 14.09 -9.36 C:124 16.60 -12.23 C:32 20.41 -10.03 C:24 20.41 -11.48 C:32 16.60 -9.29 O 16.93 -12.83 C:144 15.32 -11.48 C:179 17.61 -13.76 C:29 19.14 -9.29 C:40 18.82 -13.62 C:71 15.32 -10.03 C:43 19.14 -12.23 C:47 17.87 -10.03 C:83 17.87 -11.48 18 1 -2 19 2 -2 3 13 1 15 4 -2 16 5 -1 6 14 2 17 7 -1 8 13 2 8 20 1 9 10 1 9 15 1 10 18 1 11 17 1 11 19 1 12 14 1 20 12 -1 13 17 1 14 16 1 15 19 1 16 18 1 18 20 1 19 20 1', 'C15H22O3', 250.175, 'C', 'tt07_9536_16a', 4937, '', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(19675, '[15-13C2H3]-3α-hydroxy-dihydro-epi-deoxyarteannuin B', '', 'Terpenoids', 'Sesquiterpenoids', 'Cadinanes', '[H][C@@:7]13[CH2:8][CH2:9][C@@H:10]([CH3:15])[C@:1]2([H])[CH2:2][C@@H:3](O)[C:4]([CH3:14])=[CH:5][C@@:6]12O[C:12](=O)[C@@H:11]3[CH3:13]', '[H][C@@]13CC[C@@H](C)[C@]2([H])C[C@@H](O)C(C)=C[C@@]12OC(=O)[C@@H]3C', '[H][C@@:42]13[CH2:24][CH2:32][C@@H:29]([CH3:20])[C@:41]2([H])[CH2:31][C@@H:68](O)[C:9999]([CH3:19])=[CH:125][C@@:82]12O[C:179](=O)[C@@H:39]3[CH3:9]', '20 22 H 19.97 -12.73 H 17.87 -8.92 C:14 14.09 -12.16 C:15 19.14 -7.81 C:13 19.65 -14.77 O 16.96 -15.03 O 14.09 -9.36 C:5 16.60 -12.23 C:9 20.41 -10.03 C:8 20.41 -11.48 C:2 16.60 -9.29 O 16.93 -12.83 C:4 15.32 -11.48 C:12 17.61 -13.76 C:10 19.14 -9.29 C:11 18.82 -13.62 C:3 15.32 -10.03 C:7 19.14 -12.23 C:1 17.87 -10.03 C:6 17.87 -11.48 18 1 -2 19 2 -2 3 13 1 15 4 -2 16 5 -1 6 14 2 17 7 -2 8 13 2 8 20 1 9 10 1 9 15 1 10 18 1 11 17 1 11 19 1 12 14 1 20 12 -1 13 17 1 14 16 1 15 19 1 16 18 1 18 20 1 19 20 1', '20 22 H 19.97 -12.73 H 17.87 -8.92 C 14.09 -12.16 C 19.14 -7.81 C 19.65 -14.77 O 16.96 -15.03 O 14.09 -9.36 C 16.60 -12.23 C 20.41 -10.03 C 20.41 -11.48 C 16.60 -9.29 O 16.93 -12.83 C 15.32 -11.48 C 17.61 -13.76 C 19.14 -9.29 C 18.82 -13.62 C 15.32 -10.03 C 19.14 -12.23 C 17.87 -10.03 C 17.87 -11.48 18 1 -2 19 2 -2 3 13 1 15 4 -2 16 5 -1 6 14 2 17 7 -2 8 13 2 8 20 1 9 10 1 9 15 1 10 18 1 11 17 1 11 19 1 12 14 1 20 12 -1 13 17 1 14 16 1 15 19 1 16 18 1 18 20 1 19 20 1', '20 22 H 19.97 -12.73 H 17.87 -8.92 C:19 14.09 -12.16 C:20 19.14 -7.81 C:9 19.65 -14.77 O 16.96 -15.03 O 14.09 -9.36 C:125 16.60 -12.23 C:32 20.41 -10.03 C:24 20.41 -11.48 C:31 16.60 -9.29 O 16.93 -12.83 C 15.32 -11.48 C:179 17.61 -13.76 C:29 19.14 -9.29 C:39 18.82 -13.62 C:68 15.32 -10.03 C:42 19.14 -12.23 C:41 17.87 -10.03 C:82 17.87 -11.48 18 1 -2 19 2 -2 3 13 1 15 4 -2 16 5 -1 6 14 2 17 7 -2 8 13 2 8 20 1 9 10 1 9 15 1 10 18 1 11 17 1 11 19 1 12 14 1 20 12 -1 13 17 1 14 16 1 15 19 1 16 18 1 18 20 1 19 20 1', 'C15H22O3', 250.175, 'C', 'tt07_9536_17a', 4937, '', '', '1', 55, NULL, NULL),
(19676, '[15-13C2H3]-3α-acetoxy-dihydro-epi-deoxyarteannuin B', '', 'Terpenoids', 'Sesquiterpenoids', 'Cadinanes', '[H][C@@:7]13[CH2:8][CH2:9][C@@H:10]([CH3:15])[C@:1]2([H])[CH2:2][C@@H:3](O[C:3001]([CH3:3002])=O)[C:4]([CH3:14])=[CH:5][C@@:6]12O[C:12](=O)[C@@H:11]3[CH3:13]', '[H][C@@]13CC[C@@H](C)[C@]2([H])C[C@@H](OC(C)=O)C(C)=C[C@@]12OC(=O)[C@@H]3C', '[H][C@@:42]13[CH2:24][CH2:32][C@@H:29]([CH3:20])[C@:42]2([H])[CH2:28][C@@H:70](O[C:171]([CH3:21])=O)[C:129]([CH3:19])=[CH:127][C@@:82]12O[C:179](=O)[C@@H:39]3[CH3:9]', '23 25 H 21.21 -12.71 H 19.08 -8.91 C:3002 12.88 -9.41 C:14 15.30 -12.14 C:15 20.38 -7.81 C:13 20.89 -14.75 O 14.10 -11.47 O 18.17 -15.01 C:5 17.81 -12.21 C:9 21.64 -10.01 C:8 21.64 -11.47 C:2 17.81 -9.28 O 15.30 -9.35 O 18.14 -12.81 C:3001 14.10 -10.07 C:4 16.53 -11.46 C:12 18.82 -13.74 C:10 20.38 -9.28 C:11 20.06 -13.60 C:3 16.53 -10.01 C:7 20.38 -12.21 C:1 19.08 -10.01 C:6 19.08 -11.47 21 1 -2 22 2 -2 3 15 1 4 16 1 18 5 -2 19 6 -1 7 15 2 8 17 2 9 16 2 9 23 1 10 11 1 10 18 1 11 21 1 12 20 1 12 22 1 13 15 1 20 13 -2 14 17 1 23 14 -1 16 20 1 17 19 1 18 22 1 19 21 1 21 23 1 22 23 1', '23 25 H 21.21 -12.71 H 19.08 -8.91 C 12.88 -9.41 C 15.30 -12.14 C 20.38 -7.81 C 20.89 -14.75 O 14.10 -11.47 O 18.17 -15.01 C 17.81 -12.21 C 21.64 -10.01 C 21.64 -11.47 C 17.81 -9.28 O 15.30 -9.35 O 18.14 -12.81 C 14.10 -10.07 C 16.53 -11.46 C 18.82 -13.74 C 20.38 -9.28 C 20.06 -13.60 C 16.53 -10.01 C 20.38 -12.21 C 19.08 -10.01 C 19.08 -11.47 21 1 -2 22 2 -2 3 15 1 4 16 1 18 5 -2 19 6 -1 7 15 2 8 17 2 9 16 2 9 23 1 10 11 1 10 18 1 11 21 1 12 20 1 12 22 1 13 15 1 20 13 -2 14 17 1 23 14 -1 16 20 1 17 19 1 18 22 1 19 21 1 21 23 1 22 23 1', '23 25 H 21.21 -12.71 H 19.08 -8.91 C:21 12.88 -9.41 C:19 15.30 -12.14 C:20 20.38 -7.81 C:9 20.89 -14.75 O 14.10 -11.47 O 18.17 -15.01 C:127 17.81 -12.21 C:32 21.64 -10.01 C:24 21.64 -11.47 C:28 17.81 -9.28 O 15.30 -9.35 O 18.14 -12.81 C:171 14.10 -10.07 C:129 16.53 -11.46 C:179 18.82 -13.74 C:29 20.38 -9.28 C:39 20.06 -13.60 C:70 16.53 -10.01 C:42 20.38 -12.21 C:42 19.08 -10.01 C:82 19.08 -11.47 21 1 -2 22 2 -2 3 15 1 4 16 1 18 5 -2 19 6 -1 7 15 2 8 17 2 9 16 2 9 23 1 10 11 1 10 18 1 11 21 1 12 20 1 12 22 1 13 15 1 20 13 -2 14 17 1 23 14 -1 16 20 1 17 19 1 18 22 1 19 21 1 21 23 1 22 23 1', 'C17H24O4', 292.195, 'C', 'tt07_9536_18a', 4937, '', '', '1', 55, NULL, NULL),
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(19681, '7,11-Dehydro-dihydro-epi-deoxyarteannuin B', '', 'Terpenoids', 'Sesquiterpenoids', 'Cadinanes', '[H][C@@:1]13[CH2:2][CH2:3][C:4]([CH3:14])=[CH:5][C@:6]12O[C:12](=O)[C:11]([CH3:13])=[C:7]2[CH2:8][CH2:9][C@H:10]3[CH3:15]', '[H][C@@]13CCC(C)=C[C@]12OC(=O)C(C)=C2CC[C@H]3C', '[H][C@@:47]13[CH2:19][CH2:32][C:143]([CH3:17])=[CH:121][C@:87]12O[C:174](=O)[C:123]([CH3:9])=[C:168]2[CH2:22][CH2:36][C@H:26]3[CH3:23]', '18 20 H 17.82 -8.75 C:14 14.20 -11.93 C:13 20.19 -14.17 C:15 19.06 -7.74 O 17.32 -15.09 C:5 16.64 -11.96 C:3 15.39 -9.84 C:8 20.30 -11.25 C:9 20.30 -9.84 C:2 16.64 -9.14 O 16.94 -12.64 C:4 15.39 -11.25 C:11 19.06 -13.34 C:12 17.75 -13.76 C:7 19.06 -11.96 C:10 19.06 -9.14 C:1 17.82 -9.84 C:6 17.82 -11.25 17 1 -2 2 12 1 3 13 1 16 4 -2 5 14 2 6 12 2 6 18 1 7 10 1 7 12 1 8 9 1 8 15 1 9 16 1 10 17 1 11 14 1 18 11 -1 13 14 1 13 15 2 15 18 1 16 17 1 17 18 1', '18 20 H 17.82 -8.75 C 14.20 -11.93 C 20.19 -14.17 C 19.06 -7.74 O 17.32 -15.09 C 16.64 -11.96 C 15.39 -9.84 C 20.30 -11.25 C 20.30 -9.84 C 16.64 -9.14 O 16.94 -12.64 C 15.39 -11.25 C 19.06 -13.34 C 17.75 -13.76 C 19.06 -11.96 C 19.06 -9.14 C 17.82 -9.84 C 17.82 -11.25 17 1 -2 2 12 1 3 13 1 16 4 -2 5 14 2 6 12 2 6 18 1 7 10 1 7 12 1 8 9 1 8 15 1 9 16 1 10 17 1 11 14 1 18 11 -1 13 14 1 13 15 2 15 18 1 16 17 1 17 18 1', '18 20 H 17.82 -8.75 C:17 14.20 -11.93 C:9 20.19 -14.17 C:23 19.06 -7.74 O 17.32 -15.09 C:121 16.64 -11.96 C:32 15.39 -9.84 C:22 20.30 -11.25 C:36 20.30 -9.84 C:19 16.64 -9.14 O 16.94 -12.64 C:143 15.39 -11.25 C:123 19.06 -13.34 C:174 17.75 -13.76 C:168 19.06 -11.96 C:26 19.06 -9.14 C:47 17.82 -9.84 C:87 17.82 -11.25 17 1 -2 2 12 1 3 13 1 16 4 -2 5 14 2 6 12 2 6 18 1 7 10 1 7 12 1 8 9 1 8 15 1 9 16 1 10 17 1 11 14 1 18 11 -1 13 14 1 13 15 2 15 18 1 16 17 1 17 18 1', 'C15H20O2', 232.167, 'C', 'tt07_9548_20', 4938, '', '', '1', 55, NULL, NULL),
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(19687, '', '(2S,3S)-2-(4-Hydroxy-3,5-dimethoxybenzyl)-3-(3,4-methylenedioxybenzyl)butyrolactone', 'Lignans', 'Lignans', 'Dibenzylbutyrolactones', '[CH3:103001]O[c:103]4[cH:102][c:101]([CH2:107][C@@H:108]1[C:109](=O)O[CH2:9][C@H:8]1[CH2:7][c:1]3[cH:6][cH:5][c:4]2O[CH2:3001]O[c:3]2[cH:2]3)[cH:106][c:105](O[CH3:105001])[c:104]4O', 'COc4cc(C[C@@H]1C(=O)OC[C@H]1Cc3ccc2OCOc2c3)cc(OC)c4O', '[CH3:56]O[c:147]4[cH:106][c:129]([CH2:35][C@@H:47]1[C:179](=O)O[CH2:71][C@H:41]1[CH2:38][c:132]3[cH:122][cH:108][c:146]2O[CH2:101]O[c:148]2[cH:109]3)[cH:106][c:147](O[CH3:56])[c:134]4O', '28 31 C:103001 21.03 -15.56 C:105001 15.02 -13.50 O 21.59 -11.06 O 18.64 -15.51 C:6 17.09 -9.32 C:5 15.89 -10.01 C:2 15.89 -7.24 C:102 19.84 -12.07 C:106 17.43 -12.07 C:3001 12.50 -8.62 C:9 21.16 -7.48 C:7 18.42 -7.24 C:107 18.64 -10.01 O 21.03 -14.17 O 16.25 -14.17 O 21.98 -8.62 O 13.32 -9.74 O 13.32 -7.48 C:109 21.16 -9.74 C:1 17.09 -7.93 C:101 18.64 -11.37 C:4 14.63 -9.32 C:103 19.84 -13.46 C:105 17.43 -13.46 C:3 14.63 -7.93 C:104 18.64 -14.13 C:8 19.84 -7.93 C:108 19.84 -9.32 1 14 1 2 15 1 3 19 2 4 26 1 5 6 2 5 20 1 6 22 1 7 20 2 7 25 1 8 21 1 8 23 2 9 21 2 9 24 1 10 17 1 10 18 1 11 16 1 11 27 1 12 20 1 27 12 -2 13 21 1 28 13 -1 14 23 1 15 24 1 16 19 1 17 22 1 18 25 1 19 28 1 22 25 2 23 26 1 24 26 2 27 28 1', '28 31 C 21.03 -15.56 C 15.02 -13.50 O 21.59 -11.06 O 18.64 -15.51 C 17.09 -9.32 C 15.89 -10.01 C 15.89 -7.24 C 19.84 -12.07 C 17.43 -12.07 C 12.50 -8.62 C 21.16 -7.48 C 18.42 -7.24 C 18.64 -10.01 O 21.03 -14.17 O 16.25 -14.17 O 21.98 -8.62 O 13.32 -9.74 O 13.32 -7.48 C 21.16 -9.74 C 17.09 -7.93 C 18.64 -11.37 C 14.63 -9.32 C 19.84 -13.46 C 17.43 -13.46 C 14.63 -7.93 C 18.64 -14.13 C 19.84 -7.93 C 19.84 -9.32 1 14 1 2 15 1 3 19 2 4 26 1 5 6 2 5 20 1 6 22 1 7 20 2 7 25 1 8 21 1 8 23 2 9 21 2 9 24 1 10 17 1 10 18 1 11 16 1 11 27 1 12 20 1 27 12 -2 13 21 1 28 13 -1 14 23 1 15 24 1 16 19 1 17 22 1 18 25 1 19 28 1 22 25 2 23 26 1 24 26 2 27 28 1', '28 31 C:56 21.03 -15.56 C:56 15.02 -13.50 O 21.59 -11.06 O 18.64 -15.51 C:122 17.09 -9.32 C:108 15.89 -10.01 C:109 15.89 -7.24 C:106 19.84 -12.07 C:106 17.43 -12.07 C:101 12.50 -8.62 C:71 21.16 -7.48 C:38 18.42 -7.24 C:35 18.64 -10.01 O 21.03 -14.17 O 16.25 -14.17 O 21.98 -8.62 O 13.32 -9.74 O 13.32 -7.48 C:179 21.16 -9.74 C:132 17.09 -7.93 C:129 18.64 -11.37 C:146 14.63 -9.32 C:147 19.84 -13.46 C:147 17.43 -13.46 C:148 14.63 -7.93 C:134 18.64 -14.13 C:41 19.84 -7.93 C:47 19.84 -9.32 1 14 1 2 15 1 3 19 2 4 26 1 5 6 2 5 20 1 6 22 1 7 20 2 7 25 1 8 21 1 8 23 2 9 21 2 9 24 1 10 17 1 10 18 1 11 16 1 11 27 1 12 20 1 27 12 -2 13 21 1 28 13 -1 14 23 1 15 24 1 16 19 1 17 22 1 18 25 1 19 28 1 22 25 2 23 26 1 24 26 2 27 28 1', 'C21H22O7', 386.22, 'C', 'np03_1421_5', 4939, '', '', '1', 55, NULL, NULL),
(19688, '', '(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4,5-trimethoxybenzyl)butane-1,4-diol diacetate', 'Lignans', 'Lignans', 'Dibenzylbutanes', '[CH3:105001]O[c:105]3[cH:106][c:101]([CH2:107][C@H:108]([CH2:109]O[C:109001]([CH3:109002])=O)[C@@H:8]([CH2:9]O[C:9001]([CH3:9002])=O)[CH2:7][c:1]2[cH:6][c:5](O[CH3:5001])[c:4]1O[CH2:3001]O[c:3]1[cH:2]2)[cH:102][c:103](O[CH3:103001])[c:104]3O[CH3:104001]', 'COc3cc(C[C@H](COC(C)=O)[C@@H](COC(C)=O)Cc2cc(OC)c1OCOc1c2)cc(OC)c3OC', '[CH3:56]O[c:153]3[cH:106][c:135]([CH2:36][C@H:40]([CH2:64]O[C:171]([CH3:21])=O)[C@@H:40]([CH2:64]O[C:171]([CH3:21])=O)[CH2:35][c:134]2[cH:108][c:143](O[CH3:57])[c:134]1O[CH2:101]O[c:149]1[cH:103]2)[cH:106][c:153](O[CH3:56])[c:136]3O[CH3:61]', '37 39 C:105001 13.68 -13.87 C:103001 19.72 -15.96 C:5001 13.33 -12.52 C:104001 16.13 -16.65 C:109002 23.34 -9.72 C:9002 23.34 -8.32 O 22.15 -11.81 O 22.15 -6.24 C:106 16.13 -12.49 C:102 18.51 -12.49 C:6 15.76 -9.72 C:2 14.54 -7.64 C:3001 11.16 -9.00 C:109 19.72 -10.42 C:9 19.72 -7.64 C:107 17.32 -10.42 C:7 17.09 -7.64 O 14.92 -14.56 O 19.72 -14.56 O 14.54 -11.81 O 17.32 -15.96 O 20.93 -9.72 O 20.93 -8.32 O 11.98 -7.88 O 11.98 -10.14 C:109001 22.15 -10.42 C:9001 22.15 -7.64 C:101 17.32 -11.79 C:1 15.76 -8.32 C:105 16.13 -13.87 C:103 18.51 -13.87 C:5 14.54 -10.42 C:3 13.33 -8.32 C:104 17.32 -14.56 C:4 13.33 -9.72 C:108 18.51 -9.72 C:8 18.51 -8.32 1 18 1 2 19 1 3 20 1 4 21 1 5 26 1 6 27 1 7 26 2 8 27 2 9 28 2 9 30 1 10 28 1 10 31 2 11 29 1 11 32 2 12 29 2 12 33 1 13 24 1 13 25 1 14 22 1 36 14 -1 15 23 1 37 15 -2 16 28 1 16 36 1 17 29 1 17 37 1 18 30 1 19 31 1 20 32 1 21 34 1 22 26 1 23 27 1 24 33 1 25 35 1 30 34 2 31 34 1 32 35 1 33 35 2 36 37 1', '37 39 C 13.68 -13.87 C 19.72 -15.96 C 13.33 -12.52 C 16.13 -16.65 C 23.34 -9.72 C 23.34 -8.32 O 22.15 -11.81 O 22.15 -6.24 C 16.13 -12.49 C 18.51 -12.49 C 15.76 -9.72 C 14.54 -7.64 C 11.16 -9.00 C 19.72 -10.42 C 19.72 -7.64 C 17.32 -10.42 C 17.09 -7.64 O 14.92 -14.56 O 19.72 -14.56 O 14.54 -11.81 O 17.32 -15.96 O 20.93 -9.72 O 20.93 -8.32 O 11.98 -7.88 O 11.98 -10.14 C 22.15 -10.42 C 22.15 -7.64 C 17.32 -11.79 C 15.76 -8.32 C 16.13 -13.87 C 18.51 -13.87 C 14.54 -10.42 C 13.33 -8.32 C 17.32 -14.56 C 13.33 -9.72 C 18.51 -9.72 C 18.51 -8.32 1 18 1 2 19 1 3 20 1 4 21 1 5 26 1 6 27 1 7 26 2 8 27 2 9 28 2 9 30 1 10 28 1 10 31 2 11 29 1 11 32 2 12 29 2 12 33 1 13 24 1 13 25 1 14 22 1 36 14 -1 15 23 1 37 15 -2 16 28 1 16 36 1 17 29 1 17 37 1 18 30 1 19 31 1 20 32 1 21 34 1 22 26 1 23 27 1 24 33 1 25 35 1 30 34 2 31 34 1 32 35 1 33 35 2 36 37 1', '37 39 C:56 13.68 -13.87 C:56 19.72 -15.96 C:57 13.33 -12.52 C:61 16.13 -16.65 C:21 23.34 -9.72 C:21 23.34 -8.32 O 22.15 -11.81 O 22.15 -6.24 C:106 16.13 -12.49 C:106 18.51 -12.49 C:108 15.76 -9.72 C:103 14.54 -7.64 C:101 11.16 -9.00 C:64 19.72 -10.42 C:64 19.72 -7.64 C:36 17.32 -10.42 C:35 17.09 -7.64 O 14.92 -14.56 O 19.72 -14.56 O 14.54 -11.81 O 17.32 -15.96 O 20.93 -9.72 O 20.93 -8.32 O 11.98 -7.88 O 11.98 -10.14 C:171 22.15 -10.42 C:171 22.15 -7.64 C:135 17.32 -11.79 C:134 15.76 -8.32 C:153 16.13 -13.87 C:153 18.51 -13.87 C:143 14.54 -10.42 C:149 13.33 -8.32 C:136 17.32 -14.56 C:134 13.33 -9.72 C:40 18.51 -9.72 C:40 18.51 -8.32 1 18 1 2 19 1 3 20 1 4 21 1 5 26 1 6 27 1 7 26 2 8 27 2 9 28 2 9 30 1 10 28 1 10 31 2 11 29 1 11 32 2 12 29 2 12 33 1 13 24 1 13 25 1 14 22 1 36 14 -1 15 23 1 37 15 -2 16 28 1 16 36 1 17 29 1 17 37 1 18 30 1 19 31 1 20 32 1 21 34 1 22 26 1 23 27 1 24 33 1 25 35 1 30 34 2 31 34 1 32 35 1 33 35 2 36 37 1', 'C27H34O10', 518.283, 'C', 'np03_1421_6', 4939, '', '', '1', 55, NULL, NULL),
(19689, '', '(2S,3S)-2,3-Bis(5-methoxy-3,4-methylenedioxybenzyl)-butane-1,4-diol monoacetate', 'Lignans', 'Lignans', 'Dibenzylbutanes', '[CH3:105001]O[c:105]3[cH:106][c:101]([CH2:107][C@H:108]([CH2:109]O)[C@@H:8]([CH2:9]O[C:9001]([CH3:9002])=O)[CH2:7][c:1]2[cH:6][c:5](O[CH3:5001])[c:4]1O[CH2:3001]O[c:3]1[cH:2]2)[cH:102][c:103]4O[CH2:103001]O[c:104]34', 'COc3cc(C[C@H](CO)[C@@H](COC(C)=O)Cc2cc(OC)c1OCOc1c2)cc4OCOc34', '[CH3:57]O[c:143]3[cH:108][c:135]([CH2:35][C@H:43]([CH2:62]O)[C@@H:40]([CH2:65]O[C:171]([CH3:21])=O)[CH2:36][c:135]2[cH:108][c:143](O[CH3:57])[c:133]1O[CH2:101]O[c:149]1[cH:103]2)[cH:103][c:149]4O[CH2:101]O[c:133]34', '33 36 C:105001 13.69 -14.13 C:5001 13.34 -12.77 C:9002 23.35 -8.58 O 22.16 -6.51 O 20.94 -9.98 C:106 16.15 -12.74 C:6 15.78 -9.98 C:102 18.53 -12.74 C:2 14.56 -7.90 C:109 19.74 -10.68 C:103001 19.02 -16.33 C:3001 11.19 -9.26 C:9 19.74 -7.90 C:107 17.34 -10.68 C:7 17.11 -7.90 O 14.94 -14.82 O 14.56 -12.06 O 20.94 -8.58 O 19.58 -15.05 O 12.01 -8.14 O 17.62 -16.18 O 12.01 -10.40 C:9001 22.16 -7.90 C:101 17.34 -12.06 C:1 15.78 -8.58 C:105 16.15 -14.13 C:5 14.56 -10.68 C:103 18.53 -14.13 C:3 13.34 -8.58 C:104 17.34 -14.82 C:4 13.34 -9.98 C:108 18.53 -9.98 C:8 18.53 -8.58 1 16 1 2 17 1 3 23 1 4 23 2 5 10 1 6 24 2 6 26 1 7 25 1 7 27 2 8 24 1 8 28 2 9 25 2 9 29 1 32 10 -1 11 19 1 11 21 1 12 20 1 12 22 1 13 18 1 33 13 -2 14 24 1 14 32 1 15 25 1 15 33 1 16 26 1 17 27 1 18 23 1 19 28 1 20 29 1 21 30 1 22 31 1 26 30 2 27 31 1 28 30 1 29 31 2 32 33 1', '33 36 C 13.69 -14.13 C 13.34 -12.77 C 23.35 -8.58 O 22.16 -6.51 O 20.94 -9.98 C 16.15 -12.74 C 15.78 -9.98 C 18.53 -12.74 C 14.56 -7.90 C 19.74 -10.68 C 19.02 -16.33 C 11.19 -9.26 C 19.74 -7.90 C 17.34 -10.68 C 17.11 -7.90 O 14.94 -14.82 O 14.56 -12.06 O 20.94 -8.58 O 19.58 -15.05 O 12.01 -8.14 O 17.62 -16.18 O 12.01 -10.40 C 22.16 -7.90 C 17.34 -12.06 C 15.78 -8.58 C 16.15 -14.13 C 14.56 -10.68 C 18.53 -14.13 C 13.34 -8.58 C 17.34 -14.82 C 13.34 -9.98 C 18.53 -9.98 C 18.53 -8.58 1 16 1 2 17 1 3 23 1 4 23 2 5 10 1 6 24 2 6 26 1 7 25 1 7 27 2 8 24 1 8 28 2 9 25 2 9 29 1 32 10 -1 11 19 1 11 21 1 12 20 1 12 22 1 13 18 1 33 13 -2 14 24 1 14 32 1 15 25 1 15 33 1 16 26 1 17 27 1 18 23 1 19 28 1 20 29 1 21 30 1 22 31 1 26 30 2 27 31 1 28 30 1 29 31 2 32 33 1', '33 36 C:57 13.69 -14.13 C:57 13.34 -12.77 C:21 23.35 -8.58 O 22.16 -6.51 O 20.94 -9.98 C:108 16.15 -12.74 C:108 15.78 -9.98 C:103 18.53 -12.74 C:103 14.56 -7.90 C:62 19.74 -10.68 C:101 19.02 -16.33 C:101 11.19 -9.26 C:65 19.74 -7.90 C:35 17.34 -10.68 C:36 17.11 -7.90 O 14.94 -14.82 O 14.56 -12.06 O 20.94 -8.58 O 19.58 -15.05 O 12.01 -8.14 O 17.62 -16.18 O 12.01 -10.40 C:171 22.16 -7.90 C:135 17.34 -12.06 C:135 15.78 -8.58 C:143 16.15 -14.13 C:143 14.56 -10.68 C:149 18.53 -14.13 C:149 13.34 -8.58 C:133 17.34 -14.82 C:133 13.34 -9.98 C:43 18.53 -9.98 C:40 18.53 -8.58 1 16 1 2 17 1 3 23 1 4 23 2 5 10 1 6 24 2 6 26 1 7 25 1 7 27 2 8 24 1 8 28 2 9 25 2 9 29 1 32 10 -1 11 19 1 11 21 1 12 20 1 12 22 1 13 18 1 33 13 -2 14 24 1 14 32 1 15 25 1 15 33 1 16 26 1 17 27 1 18 23 1 19 28 1 20 29 1 21 30 1 22 31 1 26 30 2 27 31 1 28 30 1 29 31 2 32 33 1', 'C24H28O9', 460.251, 'C', 'np03_1421_7', 4939, '', '', '1', 55, NULL, NULL),
(19690, '', '(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(4-hydroxy-3,5-dimethoxybenzyl)butane-1,4-diol diacetate', 'Lignans', 'Lignans', 'Dibenzylbutanes', '[CH3:103001]O[c:103]3[cH:102][c:101]([CH2:107][C@H:108]([CH2:109]O[C:109001]([CH3:109002])=O)[C@@H:8]([CH2:9]O[C:9001]([CH3:9002])=O)[CH2:7][c:1]2[cH:6][c:5](O[CH3:5001])[c:4]1O[CH2:3001]O[c:3]1[cH:2]2)[cH:106][c:105](O[CH3:105001])[c:104]3O', 'COc3cc(C[C@H](COC(C)=O)[C@@H](COC(C)=O)Cc2cc(OC)c1OCOc1c2)cc(OC)c3O', '[CH3:56]O[c:147]3[cH:105][c:131]([CH2:36][C@H:40]([CH2:64]O[C:171]([CH3:21])=O)[C@@H:40]([CH2:64]O[C:171]([CH3:21])=O)[CH2:36][c:134]2[cH:108][c:143](O[CH3:57])[c:134]1O[CH2:101]O[c:149]1[cH:103]2)[cH:105][c:147](O[CH3:56])[c:133]3O', '36 38 C:103001 19.71 -16.29 C:105001 13.67 -14.20 C:5001 13.32 -12.85 C:109002 23.33 -10.05 C:9002 23.33 -8.65 O 22.14 -12.14 O 22.14 -6.57 O 17.31 -16.29 C:102 18.50 -12.82 C:106 16.12 -12.82 C:6 15.75 -10.05 C:2 14.53 -7.97 C:3001 11.16 -9.33 C:109 19.71 -10.75 C:9 19.71 -7.97 C:107 17.31 -10.75 C:7 17.08 -7.97 O 19.71 -14.89 O 14.91 -14.89 O 14.53 -12.14 O 20.92 -10.05 O 20.92 -8.65 O 11.98 -8.21 O 11.98 -10.47 C:109001 22.14 -10.75 C:9001 22.14 -7.97 C:101 17.31 -12.12 C:1 15.75 -8.65 C:103 18.50 -14.20 C:105 16.12 -14.20 C:5 14.53 -10.75 C:3 13.32 -8.65 C:104 17.31 -14.89 C:4 13.32 -10.05 C:108 18.50 -10.05 C:8 18.50 -8.65 1 18 1 2 19 1 3 20 1 4 25 1 5 26 1 6 25 2 7 26 2 8 33 1 9 27 1 9 29 2 10 27 2 10 30 1 11 28 1 11 31 2 12 28 2 12 32 1 13 23 1 13 24 1 14 21 1 35 14 -1 15 22 1 36 15 -2 16 27 1 16 35 1 17 28 1 17 36 1 18 29 1 19 30 1 20 31 1 21 25 1 22 26 1 23 32 1 24 34 1 29 33 1 30 33 2 31 34 1 32 34 2 35 36 1', '36 38 C 19.71 -16.29 C 13.67 -14.20 C 13.32 -12.85 C 23.33 -10.05 C 23.33 -8.65 O 22.14 -12.14 O 22.14 -6.57 O 17.31 -16.29 C 18.50 -12.82 C 16.12 -12.82 C 15.75 -10.05 C 14.53 -7.97 C 11.16 -9.33 C 19.71 -10.75 C 19.71 -7.97 C 17.31 -10.75 C 17.08 -7.97 O 19.71 -14.89 O 14.91 -14.89 O 14.53 -12.14 O 20.92 -10.05 O 20.92 -8.65 O 11.98 -8.21 O 11.98 -10.47 C 22.14 -10.75 C 22.14 -7.97 C 17.31 -12.12 C 15.75 -8.65 C 18.50 -14.20 C 16.12 -14.20 C 14.53 -10.75 C 13.32 -8.65 C 17.31 -14.89 C 13.32 -10.05 C 18.50 -10.05 C 18.50 -8.65 1 18 1 2 19 1 3 20 1 4 25 1 5 26 1 6 25 2 7 26 2 8 33 1 9 27 1 9 29 2 10 27 2 10 30 1 11 28 1 11 31 2 12 28 2 12 32 1 13 23 1 13 24 1 14 21 1 35 14 -1 15 22 1 36 15 -2 16 27 1 16 35 1 17 28 1 17 36 1 18 29 1 19 30 1 20 31 1 21 25 1 22 26 1 23 32 1 24 34 1 29 33 1 30 33 2 31 34 1 32 34 2 35 36 1', '36 38 C:56 19.71 -16.29 C:56 13.67 -14.20 C:57 13.32 -12.85 C:21 23.33 -10.05 C:21 23.33 -8.65 O 22.14 -12.14 O 22.14 -6.57 O 17.31 -16.29 C:105 18.50 -12.82 C:105 16.12 -12.82 C:108 15.75 -10.05 C:103 14.53 -7.97 C:101 11.16 -9.33 C:64 19.71 -10.75 C:64 19.71 -7.97 C:36 17.31 -10.75 C:36 17.08 -7.97 O 19.71 -14.89 O 14.91 -14.89 O 14.53 -12.14 O 20.92 -10.05 O 20.92 -8.65 O 11.98 -8.21 O 11.98 -10.47 C:171 22.14 -10.75 C:171 22.14 -7.97 C:131 17.31 -12.12 C:134 15.75 -8.65 C:147 18.50 -14.20 C:147 16.12 -14.20 C:143 14.53 -10.75 C:149 13.32 -8.65 C:133 17.31 -14.89 C:134 13.32 -10.05 C:40 18.50 -10.05 C:40 18.50 -8.65 1 18 1 2 19 1 3 20 1 4 25 1 5 26 1 6 25 2 7 26 2 8 33 1 9 27 1 9 29 2 10 27 2 10 30 1 11 28 1 11 31 2 12 28 2 12 32 1 13 23 1 13 24 1 14 21 1 35 14 -1 15 22 1 36 15 -2 16 27 1 16 35 1 17 28 1 17 36 1 18 29 1 19 30 1 20 31 1 21 25 1 22 26 1 23 32 1 24 34 1 29 33 1 30 33 2 31 34 1 32 34 2 35 36 1', 'C26H32O10', 504.272, 'C', 'np03_1421_8', 4939, '', '', '1', 55, NULL, NULL),
(19691, '', '(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4-methylenedioxybenzyl)butane-1,4-diol', 'Lignans', 'Lignans', 'Dibenzylbutanes', '[CH3:5001]O[c:5]3[cH:6][c:1]([CH2:7][C@H:8]([CH2:9]O)[C@@H:108]([CH2:109]O)[CH2:107][c:101]2[cH:106][cH:105][c:104]1O[CH2:103001]O[c:103]1[cH:102]2)[cH:2][c:3]4O[CH2:3001]O[c:4]34', 'COc3cc(C[C@H](CO)[C@@H](CO)Cc2ccc1OCOc1c2)cc4OCOc34', '[CH3:57]O[c:143]3[cH:108][c:135]([CH2:36][C@H:44]([CH2:61]O)[C@@H:44]([CH2:61]O)[CH2:36][c:134]2[cH:122][cH:108][c:146]1O[CH2:101]O[c:148]1[cH:109]2)[cH:103][c:149]4O[CH2:101]O[c:133]34', '28 31 C:5001 14.51 -12.09 O 22.10 -9.30 O 22.10 -7.90 C:106 17.31 -12.06 C:105 17.31 -13.45 C:6 16.94 -9.30 C:102 19.69 -12.06 C:2 15.73 -7.22 C:109 20.90 -10.00 C:9 20.90 -7.22 C:103001 20.18 -15.65 C:3001 12.36 -8.58 C:107 18.50 -10.00 C:7 18.27 -7.22 O 15.73 -11.38 O 18.78 -15.50 O 20.74 -14.37 O 13.18 -7.46 O 13.18 -9.72 C:101 18.50 -11.38 C:1 16.94 -7.90 C:104 18.50 -14.14 C:5 15.73 -10.00 C:103 19.69 -13.45 C:3 14.51 -7.90 C:4 14.51 -9.30 C:108 19.69 -9.30 C:8 19.69 -7.90 1 15 1 2 9 1 3 10 1 4 5 1 4 20 2 5 22 2 6 21 1 6 23 2 7 20 1 7 24 2 8 21 2 8 25 1 27 9 -1 28 10 -2 11 16 1 11 17 1 12 18 1 12 19 1 13 20 1 13 27 1 14 21 1 14 28 1 15 23 1 16 22 1 17 24 1 18 25 1 19 26 1 22 24 1 23 26 1 25 26 2 27 28 1', '28 31 C 14.51 -12.09 O 22.10 -9.30 O 22.10 -7.90 C 17.31 -12.06 C 17.31 -13.45 C 16.94 -9.30 C 19.69 -12.06 C 15.73 -7.22 C 20.90 -10.00 C 20.90 -7.22 C 20.18 -15.65 C 12.36 -8.58 C 18.50 -10.00 C 18.27 -7.22 O 15.73 -11.38 O 18.78 -15.50 O 20.74 -14.37 O 13.18 -7.46 O 13.18 -9.72 C 18.50 -11.38 C 16.94 -7.90 C 18.50 -14.14 C 15.73 -10.00 C 19.69 -13.45 C 14.51 -7.90 C 14.51 -9.30 C 19.69 -9.30 C 19.69 -7.90 1 15 1 2 9 1 3 10 1 4 5 1 4 20 2 5 22 2 6 21 1 6 23 2 7 20 1 7 24 2 8 21 2 8 25 1 27 9 -1 28 10 -2 11 16 1 11 17 1 12 18 1 12 19 1 13 20 1 13 27 1 14 21 1 14 28 1 15 23 1 16 22 1 17 24 1 18 25 1 19 26 1 22 24 1 23 26 1 25 26 2 27 28 1', '28 31 C:57 14.51 -12.09 O 22.10 -9.30 O 22.10 -7.90 C:122 17.31 -12.06 C:108 17.31 -13.45 C:108 16.94 -9.30 C:109 19.69 -12.06 C:103 15.73 -7.22 C:61 20.90 -10.00 C:61 20.90 -7.22 C:101 20.18 -15.65 C:101 12.36 -8.58 C:36 18.50 -10.00 C:36 18.27 -7.22 O 15.73 -11.38 O 18.78 -15.50 O 20.74 -14.37 O 13.18 -7.46 O 13.18 -9.72 C:134 18.50 -11.38 C:135 16.94 -7.90 C:146 18.50 -14.14 C:143 15.73 -10.00 C:148 19.69 -13.45 C:149 14.51 -7.90 C:133 14.51 -9.30 C:44 19.69 -9.30 C:44 19.69 -7.90 1 15 1 2 9 1 3 10 1 4 5 1 4 20 2 5 22 2 6 21 1 6 23 2 7 20 1 7 24 2 8 21 2 8 25 1 27 9 -1 28 10 -2 11 16 1 11 17 1 12 18 1 12 19 1 13 20 1 13 27 1 14 21 1 14 28 1 15 23 1 16 22 1 17 24 1 18 25 1 19 26 1 22 24 1 23 26 1 25 26 2 27 28 1', 'C21H24O7', 388.22, 'C', 'np03_1421_9', 4939, '', '', '1', 55, NULL, NULL),
(19692, 'Justin A', '', 'Lignans', 'Lignans', 'Dibenzylbutanes', '[CH3:103001]O[c:103]3[cH:102][c:101]([CH2:107][C@@H:108]([CH2:109]O[C:109001]([CH3:109002])=O)[C@H:8]([CH2:9]O[C:9001]([CH3:9002])=O)[CH2:7][c:1]2[cH:6][cH:5][c:4]1O[CH2:3001]O[c:3]1[cH:2]2)[cH:106][cH:105][c:104]3O', 'COc3cc(C[C@@H](COC(C)=O)[C@H](COC(C)=O)Cc2ccc1OCOc1c2)ccc3O', '[CH3:56]O[c:146]3[cH:111][c:131]([CH2:35][C@@H:40]([CH2:64]O[C:171]([CH3:21])=O)[C@H:40]([CH2:64]O[C:171]([CH3:21])=O)[CH2:35][c:133]2[cH:122][cH:114][c:146]1O[CH2:101]O[c:148]1[cH:109]2)[cH:122][cH:111][c:144]3O', '32 34 C:103001 19.69 -16.29 C:109002 23.34 -10.07 C:9002 23.34 -8.67 O 22.11 -12.16 O 22.11 -6.59 O 17.29 -16.29 C:106 16.10 -12.84 C:6 15.74 -10.06 C:105 16.10 -14.22 C:5 14.53 -10.76 C:102 18.49 -12.84 C:2 14.53 -7.98 C:3001 11.17 -9.35 C:109 19.69 -10.76 C:9 19.69 -7.98 C:107 17.29 -10.76 C:7 17.06 -7.98 O 19.69 -14.90 O 20.91 -10.06 O 20.91 -8.67 O 11.98 -10.48 O 11.98 -8.22 C:109001 22.12 -10.76 C:9001 22.11 -7.98 C:101 17.29 -12.13 C:1 15.74 -8.67 C:104 17.29 -14.90 C:103 18.49 -14.22 C:4 13.32 -10.06 C:3 13.32 -8.67 C:108 18.49 -10.06 C:8 18.49 -8.67 1 18 1 2 23 1 3 24 1 4 23 2 5 24 2 6 27 1 7 9 1 7 25 2 8 10 2 8 26 1 9 27 2 10 29 1 11 25 1 11 28 2 12 26 2 12 30 1 13 21 1 13 22 1 14 19 1 31 14 -2 15 20 1 32 15 -1 16 25 1 16 31 1 17 26 1 17 32 1 18 28 1 19 23 1 20 24 1 21 29 1 22 30 1 27 28 1 29 30 2 31 32 1', '32 34 C 19.69 -16.29 C 23.34 -10.07 C 23.34 -8.67 O 22.11 -12.16 O 22.11 -6.59 O 17.29 -16.29 C 16.10 -12.84 C 15.74 -10.06 C 16.10 -14.22 C 14.53 -10.76 C 18.49 -12.84 C 14.53 -7.98 C 11.17 -9.35 C 19.69 -10.76 C 19.69 -7.98 C 17.29 -10.76 C 17.06 -7.98 O 19.69 -14.90 O 20.91 -10.06 O 20.91 -8.67 O 11.98 -10.48 O 11.98 -8.22 C 22.12 -10.76 C 22.11 -7.98 C 17.29 -12.13 C 15.74 -8.67 C 17.29 -14.90 C 18.49 -14.22 C 13.32 -10.06 C 13.32 -8.67 C 18.49 -10.06 C 18.49 -8.67 1 18 1 2 23 1 3 24 1 4 23 2 5 24 2 6 27 1 7 9 1 7 25 2 8 10 2 8 26 1 9 27 2 10 29 1 11 25 1 11 28 2 12 26 2 12 30 1 13 21 1 13 22 1 14 19 1 31 14 -2 15 20 1 32 15 -1 16 25 1 16 31 1 17 26 1 17 32 1 18 28 1 19 23 1 20 24 1 21 29 1 22 30 1 27 28 1 29 30 2 31 32 1', '32 34 C:56 19.69 -16.29 C:21 23.34 -10.07 C:21 23.34 -8.67 O 22.11 -12.16 O 22.11 -6.59 O 17.29 -16.29 C:122 16.10 -12.84 C:122 15.74 -10.06 C:111 16.10 -14.22 C:114 14.53 -10.76 C:111 18.49 -12.84 C:109 14.53 -7.98 C:101 11.17 -9.35 C:64 19.69 -10.76 C:64 19.69 -7.98 C:35 17.29 -10.76 C:35 17.06 -7.98 O 19.69 -14.90 O 20.91 -10.06 O 20.91 -8.67 O 11.98 -10.48 O 11.98 -8.22 C:171 22.12 -10.76 C:171 22.11 -7.98 C:131 17.29 -12.13 C:133 15.74 -8.67 C:144 17.29 -14.90 C:146 18.49 -14.22 C:146 13.32 -10.06 C:148 13.32 -8.67 C:40 18.49 -10.06 C:40 18.49 -8.67 1 18 1 2 23 1 3 24 1 4 23 2 5 24 2 6 27 1 7 9 1 7 25 2 8 10 2 8 26 1 9 27 2 10 29 1 11 25 1 11 28 2 12 26 2 12 30 1 13 21 1 13 22 1 14 19 1 31 14 -2 15 20 1 32 15 -1 16 25 1 16 31 1 17 26 1 17 32 1 18 28 1 19 23 1 20 24 1 21 29 1 22 30 1 27 28 1 29 30 2 31 32 1', 'C24H28O8', 444.252, 'C', 'np98_227_1', 4940, 'Chemical shift of subunities have been interchanged and also 3 and 3'' with 4 and 4'' respectively', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(19693, '(-)-Dihydroclusin diacetate', '', 'Lignans', 'Lignans', 'Dibenzylbutanes', '[CH3:103001]O[c:103]3[cH:102][c:101]([CH2:107][C@@H:108]([CH2:109]O[C:109001]([CH3:109002])=O)[C@H:8]([CH2:9]O[C:9001]([CH3:9002])=O)[CH2:7][c:1]2[cH:6][cH:5][c:4]1O[CH2:3001]O[c:3]1[cH:2]2)[cH:106][c:105](O[CH3:105001])[c:104]3O[CH3:104001]', 'COc3cc(C[C@@H](COC(C)=O)[C@H](COC(C)=O)Cc2ccc1OCOc1c2)cc(OC)c3OC', '[CH3:56]O[c:153]3[cH:106][c:135]([CH2:36][C@@H:40]([CH2:64]O[C:171]([CH3:21])=O)[C@H:40]([CH2:64]O[C:171]([CH3:21])=O)[CH2:35][c:133]2[cH:122][cH:108][c:146]1O[CH2:101]O[c:148]1[cH:109]2)[cH:106][c:153](O[CH3:56])[c:135]3O[CH3:56]', '35 37 C:103001 19.68 -15.94 C:105001 13.66 -13.89 C:104001 16.06 -16.64 C:9002 23.32 -8.32 C:109002 23.32 -9.71 O 22.11 -6.25 O 22.11 -11.81 C:6 15.72 -9.71 C:5 14.51 -10.41 C:2 14.51 -7.64 C:102 18.48 -12.49 C:106 16.06 -12.49 C:3001 11.14 -9.00 C:9 19.68 -7.64 C:109 19.68 -10.41 C:7 17.04 -7.64 C:107 17.27 -10.41 O 19.68 -14.55 O 14.88 -14.58 O 17.27 -15.94 O 20.90 -8.32 O 20.90 -9.71 O 11.96 -10.13 O 11.96 -7.88 C:9001 22.11 -7.64 C:109001 22.11 -10.41 C:1 15.72 -8.32 C:101 17.27 -11.77 C:4 13.30 -9.71 C:103 18.48 -13.87 C:105 16.06 -13.89 C:3 13.30 -8.32 C:104 17.27 -14.55 C:8 18.48 -8.32 C:108 18.48 -9.71 1 18 1 2 19 1 3 20 1 4 25 1 5 26 1 6 25 2 7 26 2 8 9 2 8 27 1 9 29 1 10 27 2 10 32 1 11 28 1 11 30 2 12 28 2 12 31 1 13 23 1 13 24 1 14 21 1 34 14 -1 15 22 1 35 15 -2 16 27 1 16 34 1 17 28 1 17 35 1 18 30 1 19 31 1 20 33 1 21 25 1 22 26 1 23 29 1 24 32 1 29 32 2 30 33 1 31 33 2 34 35 1', '35 37 C 19.68 -15.94 C 13.66 -13.89 C 16.06 -16.64 C 23.32 -8.32 C 23.32 -9.71 O 22.11 -6.25 O 22.11 -11.81 C 15.72 -9.71 C 14.51 -10.41 C 14.51 -7.64 C 18.48 -12.49 C 16.06 -12.49 C 11.14 -9.00 C 19.68 -7.64 C 19.68 -10.41 C 17.04 -7.64 C 17.27 -10.41 O 19.68 -14.55 O 14.88 -14.58 O 17.27 -15.94 O 20.90 -8.32 O 20.90 -9.71 O 11.96 -10.13 O 11.96 -7.88 C 22.11 -7.64 C 22.11 -10.41 C 15.72 -8.32 C 17.27 -11.77 C 13.30 -9.71 C 18.48 -13.87 C 16.06 -13.89 C 13.30 -8.32 C 17.27 -14.55 C 18.48 -8.32 C 18.48 -9.71 1 18 1 2 19 1 3 20 1 4 25 1 5 26 1 6 25 2 7 26 2 8 9 2 8 27 1 9 29 1 10 27 2 10 32 1 11 28 1 11 30 2 12 28 2 12 31 1 13 23 1 13 24 1 14 21 1 34 14 -1 15 22 1 35 15 -2 16 27 1 16 34 1 17 28 1 17 35 1 18 30 1 19 31 1 20 33 1 21 25 1 22 26 1 23 29 1 24 32 1 29 32 2 30 33 1 31 33 2 34 35 1', '35 37 C:56 19.68 -15.94 C:56 13.66 -13.89 C:56 16.06 -16.64 C:21 23.32 -8.32 C:21 23.32 -9.71 O 22.11 -6.25 O 22.11 -11.81 C:122 15.72 -9.71 C:108 14.51 -10.41 C:109 14.51 -7.64 C:106 18.48 -12.49 C:106 16.06 -12.49 C:101 11.14 -9.00 C:64 19.68 -7.64 C:64 19.68 -10.41 C:35 17.04 -7.64 C:36 17.27 -10.41 O 19.68 -14.55 O 14.88 -14.58 O 17.27 -15.94 O 20.90 -8.32 O 20.90 -9.71 O 11.96 -10.13 O 11.96 -7.88 C:171 22.11 -7.64 C:171 22.11 -10.41 C:133 15.72 -8.32 C:135 17.27 -11.77 C:146 13.30 -9.71 C:153 18.48 -13.87 C:153 16.06 -13.89 C:148 13.30 -8.32 C:135 17.27 -14.55 C:40 18.48 -8.32 C:40 18.48 -9.71 1 18 1 2 19 1 3 20 1 4 25 1 5 26 1 6 25 2 7 26 2 8 9 2 8 27 1 9 29 1 10 27 2 10 32 1 11 28 1 11 30 2 12 28 2 12 31 1 13 23 1 13 24 1 14 21 1 34 14 -1 15 22 1 35 15 -2 16 27 1 16 34 1 17 28 1 17 35 1 18 30 1 19 31 1 20 33 1 21 25 1 22 26 1 23 29 1 24 32 1 29 32 2 30 33 1 31 33 2 34 35 1', 'C26H32O9', 488.273, 'C', 'np98_227_2', 4940, 'Chemical shift  of 3 and 4 have been interchanged', '', '1', 55, NULL, NULL),
(19694, 'Secoisolariciresinol dimethyl ether diacetate', '', 'Lignans', 'Lignans', 'Dibenzylbutanes', '[CH3:104001]O[c:104]2[cH:105][cH:106][c:101]([CH2:107][C@@H:108]([CH2:109]O[C:109001]([CH3:109002])=O)[C@H:8]([CH2:9]O[C:9001]([CH3:9002])=O)[CH2:7][c:1]1[cH:6][cH:5][c:4](O[CH3:4001])[c:3](O[CH3:3001])[cH:2]1)[cH:102][c:103]2O[CH3:103001]', 'COc2ccc(C[C@@H](COC(C)=O)[C@H](COC(C)=O)Cc1ccc(OC)c(OC)c1)cc2OC', '[CH3:56]O[c:147]2[cH:111][cH:121][c:132]([CH2:35][C@@H:40]([CH2:64]O[C:171]([CH3:21])=O)[C@H:40]([CH2:64]O[C:171]([CH3:21])=O)[CH2:35][c:132]1[cH:121][cH:111][c:147](O[CH3:56])[c:149](O[CH3:56])[cH:112]1)[cH:112][c:149]2O[CH3:56]', '34 35 C:104001 16.22 -16.63 C:4001 11.04 -9.70 C:103001 19.82 -15.93 C:3001 12.24 -6.22 C:109002 23.47 -9.70 C:9002 23.47 -8.32 O 22.24 -11.80 O 22.24 -6.22 C:106 16.25 -12.48 C:6 15.89 -9.70 C:105 16.25 -13.85 C:5 14.67 -10.40 C:102 18.63 -12.48 C:2 14.67 -7.62 C:109 19.82 -10.40 C:9 19.82 -7.62 C:107 17.44 -10.40 C:7 17.21 -7.62 O 17.44 -15.93 O 12.24 -10.40 O 19.82 -14.53 O 12.24 -7.62 O 21.04 -9.70 O 21.04 -8.32 C:109001 22.24 -10.40 C:9001 22.24 -7.62 C:101 17.44 -11.77 C:1 15.89 -8.32 C:104 17.44 -14.53 C:4 13.46 -9.70 C:103 18.63 -13.85 C:3 13.46 -8.32 C:108 18.63 -9.70 C:8 18.63 -8.32 1 19 1 2 20 1 3 21 1 4 22 1 5 25 1 6 26 1 7 25 2 8 26 2 9 11 1 9 27 2 10 12 2 10 28 1 11 29 2 12 30 1 13 27 1 13 31 2 14 28 2 14 32 1 15 23 1 33 15 -2 16 24 1 34 16 -1 17 27 1 17 33 1 18 28 1 18 34 1 19 29 1 20 30 1 21 31 1 22 32 1 23 25 1 24 26 1 29 31 1 30 32 2 33 34 1', '34 35 C 16.22 -16.63 C 11.04 -9.70 C 19.82 -15.93 C 12.24 -6.22 C 23.47 -9.70 C 23.47 -8.32 O 22.24 -11.80 O 22.24 -6.22 C 16.25 -12.48 C 15.89 -9.70 C 16.25 -13.85 C 14.67 -10.40 C 18.63 -12.48 C 14.67 -7.62 C 19.82 -10.40 C 19.82 -7.62 C 17.44 -10.40 C 17.21 -7.62 O 17.44 -15.93 O 12.24 -10.40 O 19.82 -14.53 O 12.24 -7.62 O 21.04 -9.70 O 21.04 -8.32 C 22.24 -10.40 C 22.24 -7.62 C 17.44 -11.77 C 15.89 -8.32 C 17.44 -14.53 C 13.46 -9.70 C 18.63 -13.85 C 13.46 -8.32 C 18.63 -9.70 C 18.63 -8.32 1 19 1 2 20 1 3 21 1 4 22 1 5 25 1 6 26 1 7 25 2 8 26 2 9 11 1 9 27 2 10 12 2 10 28 1 11 29 2 12 30 1 13 27 1 13 31 2 14 28 2 14 32 1 15 23 1 33 15 -2 16 24 1 34 16 -1 17 27 1 17 33 1 18 28 1 18 34 1 19 29 1 20 30 1 21 31 1 22 32 1 23 25 1 24 26 1 29 31 1 30 32 2 33 34 1', '34 35 C:56 16.22 -16.63 C:56 11.04 -9.70 C:56 19.82 -15.93 C:56 12.24 -6.22 C:21 23.47 -9.70 C:21 23.47 -8.32 O 22.24 -11.80 O 22.24 -6.22 C:121 16.25 -12.48 C:121 15.89 -9.70 C:111 16.25 -13.85 C:111 14.67 -10.40 C:112 18.63 -12.48 C:112 14.67 -7.62 C:64 19.82 -10.40 C:64 19.82 -7.62 C:35 17.44 -10.40 C:35 17.21 -7.62 O 17.44 -15.93 O 12.24 -10.40 O 19.82 -14.53 O 12.24 -7.62 O 21.04 -9.70 O 21.04 -8.32 C:171 22.24 -10.40 C:171 22.24 -7.62 C:132 17.44 -11.77 C:132 15.89 -8.32 C:147 17.44 -14.53 C:147 13.46 -9.70 C:149 18.63 -13.85 C:149 13.46 -8.32 C:40 18.63 -9.70 C:40 18.63 -8.32 1 19 1 2 20 1 3 21 1 4 22 1 5 25 1 6 26 1 7 25 2 8 26 2 9 11 1 9 27 2 10 12 2 10 28 1 11 29 2 12 30 1 13 27 1 13 31 2 14 28 2 14 32 1 15 23 1 33 15 -2 16 24 1 34 16 -1 17 27 1 17 33 1 18 28 1 18 34 1 19 29 1 20 30 1 21 31 1 22 32 1 23 25 1 24 26 1 29 31 1 30 32 2 33 34 1', 'C26H34O8', 474.273, 'C', 'np98_227_3', 4940, '3 and 4 and 3'' and 4'' have been interchanged', '', '1', 55, NULL, NULL),
(19695, '5-methoxy-4,4''-di-O-methylsecolariciresinol diacetate', '', 'Lignans', 'Lignans', 'Dibenzylbutanes', '[CH3:4001]O[c:4]2[cH:5][cH:6][c:1]([CH2:7][C@@H:8]([CH2:9]O[C:9001]([CH3:9002])=O)[C@H:108]([CH2:109]O[C:109001]([CH3:109002])=O)[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)[cH:2][c:3]2O[CH3:3001]', 'COc2ccc(C[C@@H](COC(C)=O)[C@H](COC(C)=O)Cc1cc(OC)c(OC)c(OC)c1)cc2OC', '[CH3:57]O[c:147]2[cH:111][cH:121][c:132]([CH2:36][C@@H:40]([CH2:64]O[C:171]([CH3:21])=O)[C@H:40]([CH2:64]O[C:171]([CH3:21])=O)[CH2:35][c:135]1[cH:106][c:153](O[CH3:56])[c:136](O[CH3:61])[c:153](O[CH3:56])[cH:106]1)[cH:112][c:149]2O[CH3:57]', '36 37 C:4001 11.03 -9.69 C:3001 12.23 -6.22 C:103001 19.82 -15.93 C:105001 13.82 -13.85 C:104001 16.22 -16.63 C:9002 23.47 -8.32 C:109002 23.47 -9.69 O 22.24 -6.22 O 22.24 -11.79 C:6 15.89 -9.69 C:5 14.66 -10.39 C:2 14.66 -7.62 C:102 18.63 -12.47 C:106 16.25 -12.47 C:9 19.82 -7.62 C:109 19.82 -10.39 C:7 17.21 -7.62 C:107 17.44 -10.39 O 12.23 -10.39 O 12.23 -7.62 O 19.82 -14.54 O 15.03 -14.54 O 17.44 -15.93 O 21.04 -8.32 O 21.04 -9.69 C:9001 22.24 -7.62 C:109001 22.24 -10.39 C:1 15.89 -8.32 C:101 17.44 -11.76 C:4 13.45 -9.69 C:3 13.45 -8.32 C:103 18.63 -13.85 C:105 16.25 -13.85 C:104 17.44 -14.54 C:8 18.63 -8.32 C:108 18.63 -9.69 1 19 1 2 20 1 3 21 1 4 22 1 5 23 1 6 26 1 7 27 1 8 26 2 9 27 2 10 11 2 10 28 1 11 30 1 12 28 2 12 31 1 13 29 1 13 32 2 14 29 2 14 33 1 15 24 1 35 15 -1 16 25 1 36 16 -2 17 28 1 17 35 1 18 29 1 18 36 1 19 30 1 20 31 1 21 32 1 22 33 1 23 34 1 24 26 1 25 27 1 30 31 2 32 34 1 33 34 2 35 36 1', '36 37 C 11.03 -9.69 C 12.23 -6.22 C 19.82 -15.93 C 13.82 -13.85 C 16.22 -16.63 C 23.47 -8.32 C 23.47 -9.69 O 22.24 -6.22 O 22.24 -11.79 C 15.89 -9.69 C 14.66 -10.39 C 14.66 -7.62 C 18.63 -12.47 C 16.25 -12.47 C 19.82 -7.62 C 19.82 -10.39 C 17.21 -7.62 C 17.44 -10.39 O 12.23 -10.39 O 12.23 -7.62 O 19.82 -14.54 O 15.03 -14.54 O 17.44 -15.93 O 21.04 -8.32 O 21.04 -9.69 C 22.24 -7.62 C 22.24 -10.39 C 15.89 -8.32 C 17.44 -11.76 C 13.45 -9.69 C 13.45 -8.32 C 18.63 -13.85 C 16.25 -13.85 C 17.44 -14.54 C 18.63 -8.32 C 18.63 -9.69 1 19 1 2 20 1 3 21 1 4 22 1 5 23 1 6 26 1 7 27 1 8 26 2 9 27 2 10 11 2 10 28 1 11 30 1 12 28 2 12 31 1 13 29 1 13 32 2 14 29 2 14 33 1 15 24 1 35 15 -1 16 25 1 36 16 -2 17 28 1 17 35 1 18 29 1 18 36 1 19 30 1 20 31 1 21 32 1 22 33 1 23 34 1 24 26 1 25 27 1 30 31 2 32 34 1 33 34 2 35 36 1', '36 37 C:57 11.03 -9.69 C:57 12.23 -6.22 C:56 19.82 -15.93 C:56 13.82 -13.85 C:61 16.22 -16.63 C:21 23.47 -8.32 C:21 23.47 -9.69 O 22.24 -6.22 O 22.24 -11.79 C:121 15.89 -9.69 C:111 14.66 -10.39 C:112 14.66 -7.62 C:106 18.63 -12.47 C:106 16.25 -12.47 C:64 19.82 -7.62 C:64 19.82 -10.39 C:36 17.21 -7.62 C:35 17.44 -10.39 O 12.23 -10.39 O 12.23 -7.62 O 19.82 -14.54 O 15.03 -14.54 O 17.44 -15.93 O 21.04 -8.32 O 21.04 -9.69 C:171 22.24 -7.62 C:171 22.24 -10.39 C:132 15.89 -8.32 C:135 17.44 -11.76 C:147 13.45 -9.69 C:149 13.45 -8.32 C:153 18.63 -13.85 C:153 16.25 -13.85 C:136 17.44 -14.54 C:40 18.63 -8.32 C:40 18.63 -9.69 1 19 1 2 20 1 3 21 1 4 22 1 5 23 1 6 26 1 7 27 1 8 26 2 9 27 2 10 11 2 10 28 1 11 30 1 12 28 2 12 31 1 13 29 1 13 32 2 14 29 2 14 33 1 15 24 1 35 15 -1 16 25 1 36 16 -2 17 28 1 17 35 1 18 29 1 18 36 1 19 30 1 20 31 1 21 32 1 22 33 1 23 34 1 24 26 1 25 27 1 30 31 2 32 34 1 33 34 2 35 36 1', 'C27H36O9', 504.284, 'C', 'np98_227_4', 4940, '3 and 4 and 3'' and 4'' have been interchanged', '', '1', 55, NULL, NULL),
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(19703, '2,3-desmethoxy seco-isolintetralin diacetate', '1-(3,4-dimethoxyphenyl)-4-(3,4-methylenedioxyphenyl)-2,3-diacetoxy methyl butane', 'Lignans', 'Lignans', 'Dibenzylbutanes', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([CH2:107][C@@H:108]([CH2:109]O[C:109001]([CH3:109002])=O)[C@H:8]([CH2:9]O[C:9001]([CH3:9002])=O)[CH2:7][c:1]2[cH:6][cH:5][c:4]1O[CH2:3001]O[c:3]1[cH:2]2)[cH:102][c:103]3O[CH3:103001]', 'COc3ccc(C[C@@H](COC(C)=O)[C@H](COC(C)=O)Cc2ccc1OCOc1c2)cc3OC', '[CH3:55]O[c:148]3[cH:113][cH:122][c:133]([CH2:35][C@@H:40]([CH2:65]O[C:172]([CH3:21])=O)[C@H:40]([CH2:65]O[C:172]([CH3:21])=O)[CH2:35][c:132]2[cH:121][cH:111][c:146]1O[CH2:101]O[c:148]1[cH:108]2)[cH:109][c:149]3O[CH3:55]', '33 35 C:104001 16.07 -16.64 C:103001 19.68 -15.94 C:109002 23.31 -9.72 C:9002 23.31 -8.32 O 22.10 -11.82 O 22.10 -6.24 C:106 16.07 -12.48 C:6 15.71 -9.72 C:105 16.07 -13.86 C:5 14.50 -10.42 C:102 18.47 -12.48 C:2 14.50 -7.63 C:3001 11.15 -9.00 C:109 19.68 -10.42 C:9 19.68 -7.63 C:107 17.27 -10.42 C:7 17.04 -7.63 O 17.27 -15.94 O 19.68 -14.54 O 20.89 -9.72 O 20.89 -8.32 O 11.97 -10.14 O 11.97 -7.87 C:109001 22.10 -10.42 C:9001 22.10 -7.63 C:101 17.27 -11.78 C:1 15.71 -8.32 C:104 17.27 -14.54 C:4 13.29 -9.72 C:103 18.47 -13.86 C:3 13.29 -8.32 C:108 18.47 -9.72 C:8 18.47 -8.32 1 18 1 2 19 1 3 24 1 4 25 1 5 24 2 6 25 2 7 9 1 7 26 2 8 10 2 8 27 1 9 28 2 10 29 1 11 26 1 11 30 2 12 27 2 12 31 1 13 22 1 13 23 1 14 20 1 32 14 -2 15 21 1 33 15 -1 16 26 1 16 32 1 17 27 1 17 33 1 18 28 1 19 30 1 20 24 1 21 25 1 22 29 1 23 31 1 28 30 1 29 31 2 32 33 1', '33 35 C 16.07 -16.64 C 19.68 -15.94 C 23.31 -9.72 C 23.31 -8.32 O 22.10 -11.82 O 22.10 -6.24 C 16.07 -12.48 C 15.71 -9.72 C 16.07 -13.86 C 14.50 -10.42 C 18.47 -12.48 C 14.50 -7.63 C 11.15 -9.00 C 19.68 -10.42 C 19.68 -7.63 C 17.27 -10.42 C 17.04 -7.63 O 17.27 -15.94 O 19.68 -14.54 O 20.89 -9.72 O 20.89 -8.32 O 11.97 -10.14 O 11.97 -7.87 C 22.10 -10.42 C 22.10 -7.63 C 17.27 -11.78 C 15.71 -8.32 C 17.27 -14.54 C 13.29 -9.72 C 18.47 -13.86 C 13.29 -8.32 C 18.47 -9.72 C 18.47 -8.32 1 18 1 2 19 1 3 24 1 4 25 1 5 24 2 6 25 2 7 9 1 7 26 2 8 10 2 8 27 1 9 28 2 10 29 1 11 26 1 11 30 2 12 27 2 12 31 1 13 22 1 13 23 1 14 20 1 32 14 -2 15 21 1 33 15 -1 16 26 1 16 32 1 17 27 1 17 33 1 18 28 1 19 30 1 20 24 1 21 25 1 22 29 1 23 31 1 28 30 1 29 31 2 32 33 1', '33 35 C:55 16.07 -16.64 C:55 19.68 -15.94 C:21 23.31 -9.72 C:21 23.31 -8.32 O 22.10 -11.82 O 22.10 -6.24 C:122 16.07 -12.48 C:121 15.71 -9.72 C:113 16.07 -13.86 C:111 14.50 -10.42 C:109 18.47 -12.48 C:108 14.50 -7.63 C:101 11.15 -9.00 C:65 19.68 -10.42 C:65 19.68 -7.63 C:35 17.27 -10.42 C:35 17.04 -7.63 O 17.27 -15.94 O 19.68 -14.54 O 20.89 -9.72 O 20.89 -8.32 O 11.97 -10.14 O 11.97 -7.87 C:172 22.10 -10.42 C:172 22.10 -7.63 C:133 17.27 -11.78 C:132 15.71 -8.32 C:148 17.27 -14.54 C:146 13.29 -9.72 C:149 18.47 -13.86 C:148 13.29 -8.32 C:40 18.47 -9.72 C:40 18.47 -8.32 1 18 1 2 19 1 3 24 1 4 25 1 5 24 2 6 25 2 7 9 1 7 26 2 8 10 2 8 27 1 9 28 2 10 29 1 11 26 1 11 30 2 12 27 2 12 31 1 13 22 1 13 23 1 14 20 1 32 14 -2 15 21 1 33 15 -1 16 26 1 16 32 1 17 27 1 17 33 1 18 28 1 19 30 1 20 24 1 21 25 1 22 29 1 23 31 1 28 30 1 29 31 2 32 33 1', 'C25H30O8', 458.263, 'C', 'tt91_8931_2', 4942, '', '', '1', 55, NULL, NULL),
(19704, 'Linnanthin', '1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl) 2,3-dihydroxymethyl butane', 'Lignans', 'Lignans', 'Dibenzylbutanes', '[CH3:109001]O[CH2:109][C@@H:108]([CH2:107][c:101]1[cH:106][cH:105][c:104](O[CH3:104001])[c:103](O[CH3:103001])[cH:102]1)[C@@H:8]([CH2:9]O[CH3:9001])[CH2:7][c:1]2[cH:2][c:3](O[CH3:3001])[c:4](O[CH3:4001])[c:5](O[CH3:5001])[cH:6]2', 'COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc2cc(OC)c(OC)c(OC)c2', '[CH3:58]O[CH2:72][C@@H:42]([CH2:35][c:130]1[cH:121][cH:112][c:148](O[CH3:56])[c:149](O[CH3:60])[cH:111]1)[C@@H:42]([CH2:71]O[CH3:58])[CH2:35][c:133]2[cH:107][c:153](O[CH3:56])[c:149](O[CH3:60])[c:153](O[CH3:56])[cH:107]2', '32 33 C:109001 22.83 -9.72 C:9001 22.83 -6.93 C:104001 16.80 -15.92 C:103001 20.41 -15.23 C:3001 11.62 -7.63 C:5001 14.00 -11.80 C:4001 11.62 -9.02 C:106 16.80 -11.77 C:105 16.80 -13.15 C:102 19.20 -11.77 C:2 15.22 -6.93 C:6 16.44 -9.02 C:109 20.41 -9.72 C:9 20.41 -6.93 C:107 18.00 -9.72 C:7 17.77 -6.93 O 21.62 -9.02 O 21.62 -7.63 O 18.00 -15.23 O 20.41 -13.83 O 12.83 -6.93 O 15.22 -11.12 O 12.83 -9.72 C:101 18.00 -11.07 C:1 16.44 -7.63 C:104 18.00 -13.83 C:103 19.20 -13.15 C:3 14.04 -7.63 C:5 15.22 -9.72 C:4 14.04 -9.02 C:108 19.20 -9.02 C:8 19.20 -7.63 1 17 1 2 18 1 3 19 1 4 20 1 5 21 1 6 22 1 7 23 1 8 9 1 8 24 2 9 26 2 10 24 1 10 27 2 11 25 2 11 28 1 12 25 1 12 29 2 13 17 1 31 13 -1 14 18 1 32 14 -2 15 24 1 15 31 1 16 25 1 16 32 1 19 26 1 20 27 1 21 28 1 22 29 1 23 30 1 26 27 1 28 30 2 29 30 1 31 32 1', '32 33 C 22.83 -9.72 C 22.83 -6.93 C 16.80 -15.92 C 20.41 -15.23 C 11.62 -7.63 C 14.00 -11.80 C 11.62 -9.02 C 16.80 -11.77 C 16.80 -13.15 C 19.20 -11.77 C 15.22 -6.93 C 16.44 -9.02 C 20.41 -9.72 C 20.41 -6.93 C 18.00 -9.72 C 17.77 -6.93 O 21.62 -9.02 O 21.62 -7.63 O 18.00 -15.23 O 20.41 -13.83 O 12.83 -6.93 O 15.22 -11.12 O 12.83 -9.72 C 18.00 -11.07 C 16.44 -7.63 C 18.00 -13.83 C 19.20 -13.15 C 14.04 -7.63 C 15.22 -9.72 C 14.04 -9.02 C 19.20 -9.02 C 19.20 -7.63 1 17 1 2 18 1 3 19 1 4 20 1 5 21 1 6 22 1 7 23 1 8 9 1 8 24 2 9 26 2 10 24 1 10 27 2 11 25 2 11 28 1 12 25 1 12 29 2 13 17 1 31 13 -1 14 18 1 32 14 -2 15 24 1 15 31 1 16 25 1 16 32 1 19 26 1 20 27 1 21 28 1 22 29 1 23 30 1 26 27 1 28 30 2 29 30 1 31 32 1', '32 33 C:58 22.83 -9.72 C:58 22.83 -6.93 C:56 16.80 -15.92 C:60 20.41 -15.23 C:56 11.62 -7.63 C:56 14.00 -11.80 C:60 11.62 -9.02 C:121 16.80 -11.77 C:112 16.80 -13.15 C:111 19.20 -11.77 C:107 15.22 -6.93 C:107 16.44 -9.02 C:72 20.41 -9.72 C:71 20.41 -6.93 C:35 18.00 -9.72 C:35 17.77 -6.93 O 21.62 -9.02 O 21.62 -7.63 O 18.00 -15.23 O 20.41 -13.83 O 12.83 -6.93 O 15.22 -11.12 O 12.83 -9.72 C:130 18.00 -11.07 C:133 16.44 -7.63 C:148 18.00 -13.83 C:149 19.20 -13.15 C:153 14.04 -7.63 C:153 15.22 -9.72 C:149 14.04 -9.02 C:42 19.20 -9.02 C:42 19.20 -7.63 1 17 1 2 18 1 3 19 1 4 20 1 5 21 1 6 22 1 7 23 1 8 9 1 8 24 2 9 26 2 10 24 1 10 27 2 11 25 2 11 28 1 12 25 1 12 29 2 13 17 1 31 13 -1 14 18 1 32 14 -2 15 24 1 15 31 1 16 25 1 16 32 1 19 26 1 20 27 1 21 28 1 22 29 1 23 30 1 26 27 1 28 30 2 29 30 1 31 32 1', 'C25H36O7', 448.263, 'C', 'tt91_8931_3', 4942, 'Errot chemical shift C-4'': 137.1', '', '1', 55, NULL, NULL),
(19705, '', '2-(3,4-dimethoxybenzyl)-4-(3,4-methylenedioxybenzyl) butyrolactone', 'Lignans', 'Lignans', 'Dibenzylbutanes', '[CH3:109001]O[CH2:109][C@@H:108]([CH2:107][c:101]1[cH:106][cH:105][c:104](O[CH3:104001])[c:103](O[CH3:103001])[cH:102]1)[C@@H:8]([CH2:9]O[CH3:9001])[CH2:7][c:1]3[cH:6][c:5](O[CH3:5001])[c:4]2O[CH2:3001]O[c:3]2[cH:2]3', 'COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc3cc(OC)c2OCOc2c3', '[CH3:59]O[CH2:73][C@@H:41]([CH2:35][c:134]1[cH:121][cH:111][c:147](O[CH3:56])[c:149](O[CH3:56])[cH:112]1)[C@@H:41]([CH2:73]O[CH3:59])[CH2:35][c:136]3[cH:108][c:149](O[CH3:56])[c:133]2O[CH2:101]O[c:143]2[cH:103]3', '31 33 C:109001 22.72 -9.71 C:9001 22.72 -6.93 C:104001 16.69 -15.94 C:103001 20.29 -15.24 C:5001 13.90 -11.81 C:106 16.69 -11.81 C:105 16.69 -13.17 C:102 19.08 -11.81 C:6 16.33 -9.01 C:2 15.11 -6.93 C:3001 11.75 -8.29 C:109 20.29 -9.71 C:9 20.29 -6.93 C:107 17.88 -9.71 C:7 17.65 -6.93 O 21.50 -9.01 O 21.50 -7.62 O 17.88 -15.24 O 20.29 -13.85 O 15.11 -11.11 O 12.57 -7.17 O 12.57 -9.43 C:101 17.88 -11.11 C:1 16.33 -7.62 C:104 17.88 -13.85 C:103 19.08 -13.17 C:5 15.11 -9.71 C:3 13.90 -7.62 C:4 13.90 -9.01 C:108 19.08 -9.01 C:8 19.08 -7.62 1 16 1 2 17 1 3 18 1 4 19 1 5 20 1 6 7 1 6 23 2 7 25 2 8 23 1 8 26 2 9 24 1 9 27 2 10 24 2 10 28 1 11 21 1 11 22 1 12 16 1 30 12 -1 13 17 1 31 13 -2 14 23 1 14 30 1 15 24 1 15 31 1 18 25 1 19 26 1 20 27 1 21 28 1 22 29 1 25 26 1 27 29 1 28 29 2 30 31 1', '31 33 C 22.72 -9.71 C 22.72 -6.93 C 16.69 -15.94 C 20.29 -15.24 C 13.90 -11.81 C 16.69 -11.81 C 16.69 -13.17 C 19.08 -11.81 C 16.33 -9.01 C 15.11 -6.93 C 11.75 -8.29 C 20.29 -9.71 C 20.29 -6.93 C 17.88 -9.71 C 17.65 -6.93 O 21.50 -9.01 O 21.50 -7.62 O 17.88 -15.24 O 20.29 -13.85 O 15.11 -11.11 O 12.57 -7.17 O 12.57 -9.43 C 17.88 -11.11 C 16.33 -7.62 C 17.88 -13.85 C 19.08 -13.17 C 15.11 -9.71 C 13.90 -7.62 C 13.90 -9.01 C 19.08 -9.01 C 19.08 -7.62 1 16 1 2 17 1 3 18 1 4 19 1 5 20 1 6 7 1 6 23 2 7 25 2 8 23 1 8 26 2 9 24 1 9 27 2 10 24 2 10 28 1 11 21 1 11 22 1 12 16 1 30 12 -1 13 17 1 31 13 -2 14 23 1 14 30 1 15 24 1 15 31 1 18 25 1 19 26 1 20 27 1 21 28 1 22 29 1 25 26 1 27 29 1 28 29 2 30 31 1', '31 33 C:59 22.72 -9.71 C:59 22.72 -6.93 C:56 16.69 -15.94 C:56 20.29 -15.24 C:56 13.90 -11.81 C:121 16.69 -11.81 C:111 16.69 -13.17 C:112 19.08 -11.81 C:108 16.33 -9.01 C:103 15.11 -6.93 C:101 11.75 -8.29 C:73 20.29 -9.71 C:73 20.29 -6.93 C:35 17.88 -9.71 C:35 17.65 -6.93 O 21.50 -9.01 O 21.50 -7.62 O 17.88 -15.24 O 20.29 -13.85 O 15.11 -11.11 O 12.57 -7.17 O 12.57 -9.43 C:134 17.88 -11.11 C:136 16.33 -7.62 C:147 17.88 -13.85 C:149 19.08 -13.17 C:149 15.11 -9.71 C:143 13.90 -7.62 C:133 13.90 -9.01 C:41 19.08 -9.01 C:41 19.08 -7.62 1 16 1 2 17 1 3 18 1 4 19 1 5 20 1 6 7 1 6 23 2 7 25 2 8 23 1 8 26 2 9 24 1 9 27 2 10 24 2 10 28 1 11 21 1 11 22 1 12 16 1 30 12 -1 13 17 1 31 13 -2 14 23 1 14 30 1 15 24 1 15 31 1 18 25 1 19 26 1 20 27 1 21 28 1 22 29 1 25 26 1 27 29 1 28 29 2 30 31 1', 'C24H32O7', 432.253, 'C', 'tt91_8931_9', 4942, '3'' and 4'' have been interchanged', '', '1', 55, NULL, NULL),
(19706, 'Illiverin A', 'E-1-[(3-methylbut-2-enyl)oxy]-2-methoxy-4-(prop-1-enyl)benzene', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:9]/[CH:8]=[CH:7]/[c:1]1[cH:6][cH:5][c:4](O[CH2:4001]/[CH:4002]=[C:4003]([CH3:4005])[CH3:4004])[c:3](O[CH3:3001])[cH:2]1', 'C/C=C/c1ccc(OC/C=C(C)C)c(OC)c1', '[CH3:18]/[CH:131]=[CH:124]/[c:131]1[cH:119][cH:113][c:147](O[CH2:66]/[CH:120]=[C:138]([CH3:26])[CH3:18])[c:149](O[CH3:56])[cH:109]1', '17 17 C:9 23.29 -10.70 C:3001 16.01 -9.30 C:4005 11.16 -13.52 C:4004 12.37 -11.41 C:8 22.08 -11.40 C:7 20.87 -10.70 C:4002 13.58 -13.50 C:6 19.64 -12.80 C:5 18.43 -13.50 C:2 18.43 -10.70 C:4001 14.79 -12.80 O 16.01 -10.70 O 16.00 -13.50 C:4003 12.37 -12.81 C:1 19.64 -11.40 C:4 17.22 -12.80 C:3 17.22 -11.40 1 5 1 2 12 1 3 14 1 4 14 1 5 6 2 6 15 1 7 11 1 7 14 2 8 9 2 8 15 1 9 16 1 10 15 2 10 17 1 11 13 1 12 17 1 13 16 1 16 17 2', '17 17 C 23.29 -10.70 C 16.01 -9.30 C 11.16 -13.52 C 12.37 -11.41 C 22.08 -11.40 C 20.87 -10.70 C 13.58 -13.50 C 19.64 -12.80 C 18.43 -13.50 C 18.43 -10.70 C 14.79 -12.80 O 16.01 -10.70 O 16.00 -13.50 C 12.37 -12.81 C 19.64 -11.40 C 17.22 -12.80 C 17.22 -11.40 1 5 1 2 12 1 3 14 1 4 14 1 5 6 2 6 15 1 7 11 1 7 14 2 8 9 2 8 15 1 9 16 1 10 15 2 10 17 1 11 13 1 12 17 1 13 16 1 16 17 2', '17 17 C:18 23.29 -10.70 C:56 16.01 -9.30 C:26 11.16 -13.52 C:18 12.37 -11.41 C:131 22.08 -11.40 C:124 20.87 -10.70 C:120 13.58 -13.50 C:119 19.64 -12.80 C:113 18.43 -13.50 C:109 18.43 -10.70 C:66 14.79 -12.80 O 16.01 -10.70 O 16.00 -13.50 C:138 12.37 -12.81 C:131 19.64 -11.40 C:147 17.22 -12.80 C:149 17.22 -11.40 1 5 1 2 12 1 3 14 1 4 14 1 5 6 2 6 15 1 7 11 1 7 14 2 8 9 2 8 15 1 9 16 1 10 15 2 10 17 1 11 13 1 12 17 1 13 16 1 16 17 2', 'C15H20O2', 232.159, 'C', 'pm07_372_1', 4943, '', '', '1', 55, NULL, NULL);
