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
(7286, 'Luzonoid B', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:5]23[CH2:6][C@H:7](O[C:7001](=O)[CH:7002]=[CH:7003][c:7004]1[cH:7005][cH:7006][c:7007](O)[cH:7008][cH:7009]1)[C@:8](O)([CH2:10]O)[C@@:9]2([H])[C@H:1](O[C:1001](=O)[CH2:1002][CH:1003]([CH3:1301])[CH3:1004])O[CH:3]=[C:4]3[CH2:11]O', '[H][C@]23C[C@H](OC(=O)C=Cc1ccc(O)cc1)[C@](O)(CO)[C@@]2([H])[C@H](OC(=O)CC(C)C)OC=C3CO', '[H][C@:32]23[CH2:36][C@H:81](O[C:168](=O)[CH:117]=[CH:146][c:128]1[cH:133][cH:116][c:160](O)[cH:116][cH:133]1)[C@:84](O)([CH2:66]O)[C@@:45]2([H])[C@H:92](O[C:173](=O)[CH2:44][CH:27]([CH3:23])[CH3:23])O[CH:139]=[C:119]3[CH2:62]O', '35 37 H 15.74 -10.45 H 15.74 -13.97 C:1301 20.65 -17.23 C:1004 21.89 -15.14 O 12.07 -9.83 O 18.26 -17.22 O 18.24 -8.68 O 13.08 -15.48 O 12.15 -5.02 O 14.98 -14.70 C:7002 9.97 -11.04 C:7003 9.28 -9.83 C:3 18.30 -11.53 C:7006 10.03 -6.20 C:7008 12.11 -7.44 C:7005 9.31 -7.41 C:7009 11.40 -8.64 C:11 17.02 -9.38 C:10 13.08 -14.08 C:1002 19.47 -15.13 C:6 14.34 -11.07 O 18.30 -13.00 O 12.07 -12.25 O 17.02 -15.13 C:7001 11.37 -11.04 C:1001 18.25 -15.82 C:4 17.02 -10.78 C:7007 11.43 -6.22 C:7004 10.00 -8.63 C:1003 20.67 -15.83 C:7 13.47 -12.25 C:1 17.02 -13.73 C:5 15.74 -11.53 C:9 15.74 -13.00 C:8 14.34 -13.45 33 1 -1 34 2 -1 3 30 1 4 30 1 5 25 2 6 26 2 7 18 1 8 19 1 9 28 1 35 10 -2 11 12 2 11 25 1 12 29 1 13 22 1 13 27 2 14 16 1 14 28 2 15 17 2 15 28 1 16 29 2 17 29 1 18 27 1 35 19 -1 20 26 1 20 30 1 21 31 1 21 33 1 22 32 1 23 25 1 31 23 -1 24 26 1 32 24 -1 27 33 1 31 35 1 32 34 1 33 34 1 34 35 1', '35 37 H 15.74 -10.45 H 15.74 -13.97 C 20.65 -17.23 C 21.89 -15.14 O 12.07 -9.83 O 18.26 -17.22 O 18.24 -8.68 O 13.08 -15.48 O 12.15 -5.02 O 14.98 -14.70 C 9.97 -11.04 C 9.28 -9.83 C 18.30 -11.53 C 10.03 -6.20 C 12.11 -7.44 C 9.31 -7.41 C 11.40 -8.64 C 17.02 -9.38 C 13.08 -14.08 C 19.47 -15.13 C 14.34 -11.07 O 18.30 -13.00 O 12.07 -12.25 O 17.02 -15.13 C 11.37 -11.04 C 18.25 -15.82 C 17.02 -10.78 C 11.43 -6.22 C 10.00 -8.63 C 20.67 -15.83 C 13.47 -12.25 C 17.02 -13.73 C 15.74 -11.53 C 15.74 -13.00 C 14.34 -13.45 33 1 -1 34 2 -1 3 30 1 4 30 1 5 25 2 6 26 2 7 18 1 8 19 1 9 28 1 35 10 -2 11 12 2 11 25 1 12 29 1 13 22 1 13 27 2 14 16 1 14 28 2 15 17 2 15 28 1 16 29 2 17 29 1 18 27 1 35 19 -1 20 26 1 20 30 1 21 31 1 21 33 1 22 32 1 23 25 1 31 23 -1 24 26 1 32 24 -1 27 33 1 31 35 1 32 34 1 33 34 1 34 35 1', '35 37 H 15.74 -10.45 H 15.74 -13.97 C:23 20.65 -17.23 C:23 21.89 -15.14 O 12.07 -9.83 O 18.26 -17.22 O 18.24 -8.68 O 13.08 -15.48 O 12.15 -5.02 O 14.98 -14.70 C:117 9.97 -11.04 C:146 9.28 -9.83 C:139 18.30 -11.53 C:116 10.03 -6.20 C:116 12.11 -7.44 C:133 9.31 -7.41 C:133 11.40 -8.64 C:62 17.02 -9.38 C:66 13.08 -14.08 C:44 19.47 -15.13 C:36 14.34 -11.07 O 18.30 -13.00 O 12.07 -12.25 O 17.02 -15.13 C:168 11.37 -11.04 C:173 18.25 -15.82 C:119 17.02 -10.78 C:160 11.43 -6.22 C:128 10.00 -8.63 C:27 20.67 -15.83 C:81 13.47 -12.25 C:92 17.02 -13.73 C:32 15.74 -11.53 C:45 15.74 -13.00 C:84 14.34 -13.45 33 1 -1 34 2 -1 3 30 1 4 30 1 5 25 2 6 26 2 7 18 1 8 19 1 9 28 1 35 10 -2 11 12 2 11 25 1 12 29 1 13 22 1 13 27 2 14 16 1 14 28 2 15 17 2 15 28 1 16 29 2 17 29 1 18 27 1 35 19 -1 20 26 1 20 30 1 21 31 1 21 33 1 22 32 1 23 25 1 31 23 -1 24 26 1 32 24 -1 27 33 1 31 35 1 32 34 1 33 34 1 34 35 1', 'C24H30O9', 462.267, 'M+M', 'np04_1833_6', 670, '', '', '1', 1, NULL, NULL),
(7287, 'Luzonoid C', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:5]23[CH2:6][C@H:7](O)[C@:8](O)([CH2:10]O[C:10001](=O)[CH:10002]=[CH:10003][c:10004]1[cH:10005][cH:10006][c:10007](O)[cH:10008][cH:10009]1)[C@@:9]2([H])[C@H:1](O[C:1001](=O)[CH2:1002][CH:1003]([CH3:1301])[CH3:1004])O[CH:3]=[C:4]3[CH2:11]O', '[H][C@]23C[C@H](O)[C@](O)(COC(=O)C=Cc1ccc(O)cc1)[C@@]2([H])[C@H](OC(=O)CC(C)C)OC=C3CO', '[H][C@:32]23[CH2:38][C@H:79](O)[C@:83](O)([CH2:69]O[C:170](=O)[CH:115]=[CH:147][c:127]1[cH:131][cH:117][c:161](O)[cH:117][cH:131]1)[C@@:46]2([H])[C@H:92](O[C:173](=O)[CH2:44][CH:27]([CH3:23])[CH3:23])O[CH:138]=[C:120]3[CH2:62]O', '35 37 H 15.65 -5.34 H 15.65 -8.86 C:1301 20.56 -12.11 C:1004 21.81 -10.02 O 10.59 -10.26 O 18.17 -12.10 O 18.15 -3.58 O 10.49 -18.67 O 11.99 -7.14 O 14.89 -9.58 C:10002 11.76 -12.41 C:10003 10.47 -13.06 C:3 18.21 -6.42 C:10006 11.70 -16.56 C:10008 9.28 -16.57 C:10005 11.70 -15.16 C:10009 9.28 -15.17 C:11 16.93 -4.28 C:10 13.00 -8.97 C:1002 19.38 -10.01 C:6 14.26 -5.96 O 18.21 -7.89 O 13.00 -10.36 O 16.93 -10.01 C:10001 11.76 -11.01 C:1001 18.16 -10.70 C:4 16.93 -5.67 C:10007 10.49 -17.26 C:10004 10.48 -14.46 C:1003 20.58 -10.71 C:7 13.39 -7.14 C:1 16.93 -8.62 C:5 15.65 -6.42 C:9 15.65 -7.89 C:8 14.26 -8.34 33 1 -1 34 2 -1 3 30 1 4 30 1 5 25 2 6 26 2 7 18 1 8 28 1 31 9 -1 35 10 -2 11 12 2 11 25 1 12 29 1 13 22 1 13 27 2 14 16 2 14 28 1 15 17 1 15 28 2 16 29 1 17 29 2 18 27 1 19 23 1 35 19 -1 20 26 1 20 30 1 21 31 1 21 33 1 22 32 1 23 25 1 24 26 1 32 24 -1 27 33 1 31 35 1 32 34 1 33 34 1 34 35 1', '35 37 H 15.65 -5.34 H 15.65 -8.86 C 20.56 -12.11 C 21.81 -10.02 O 10.59 -10.26 O 18.17 -12.10 O 18.15 -3.58 O 10.49 -18.67 O 11.99 -7.14 O 14.89 -9.58 C 11.76 -12.41 C 10.47 -13.06 C 18.21 -6.42 C 11.70 -16.56 C 9.28 -16.57 C 11.70 -15.16 C 9.28 -15.17 C 16.93 -4.28 C 13.00 -8.97 C 19.38 -10.01 C 14.26 -5.96 O 18.21 -7.89 O 13.00 -10.36 O 16.93 -10.01 C 11.76 -11.01 C 18.16 -10.70 C 16.93 -5.67 C 10.49 -17.26 C 10.48 -14.46 C 20.58 -10.71 C 13.39 -7.14 C 16.93 -8.62 C 15.65 -6.42 C 15.65 -7.89 C 14.26 -8.34 33 1 -1 34 2 -1 3 30 1 4 30 1 5 25 2 6 26 2 7 18 1 8 28 1 31 9 -1 35 10 -2 11 12 2 11 25 1 12 29 1 13 22 1 13 27 2 14 16 2 14 28 1 15 17 1 15 28 2 16 29 1 17 29 2 18 27 1 19 23 1 35 19 -1 20 26 1 20 30 1 21 31 1 21 33 1 22 32 1 23 25 1 24 26 1 32 24 -1 27 33 1 31 35 1 32 34 1 33 34 1 34 35 1', '35 37 H 15.65 -5.34 H 15.65 -8.86 C:23 20.56 -12.11 C:23 21.81 -10.02 O 10.59 -10.26 O 18.17 -12.10 O 18.15 -3.58 O 10.49 -18.67 O 11.99 -7.14 O 14.89 -9.58 C:115 11.76 -12.41 C:147 10.47 -13.06 C:138 18.21 -6.42 C:117 11.70 -16.56 C:117 9.28 -16.57 C:131 11.70 -15.16 C:131 9.28 -15.17 C:62 16.93 -4.28 C:69 13.00 -8.97 C:44 19.38 -10.01 C:38 14.26 -5.96 O 18.21 -7.89 O 13.00 -10.36 O 16.93 -10.01 C:170 11.76 -11.01 C:173 18.16 -10.70 C:120 16.93 -5.67 C:161 10.49 -17.26 C:127 10.48 -14.46 C:27 20.58 -10.71 C:79 13.39 -7.14 C:92 16.93 -8.62 C:32 15.65 -6.42 C:46 15.65 -7.89 C:83 14.26 -8.34 33 1 -1 34 2 -1 3 30 1 4 30 1 5 25 2 6 26 2 7 18 1 8 28 1 31 9 -1 35 10 -2 11 12 2 11 25 1 12 29 1 13 22 1 13 27 2 14 16 2 14 28 1 15 17 1 15 28 2 16 29 1 17 29 2 18 27 1 19 23 1 35 19 -1 20 26 1 20 30 1 21 31 1 21 33 1 22 32 1 23 25 1 24 26 1 32 24 -1 27 33 1 31 35 1 32 34 1 33 34 1 34 35 1', 'C24H30O9', 462.267, 'M', 'np04_1833_7', 670, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(7303, 'Agnucastoside B', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[CH3:202001][C:202](=[CH:203][CH2:204][CH2:205][CH:206]([CH3:206001])[CH2:207][CH2:208]O)[C:201](=O)O[CH2:106][C@H:105]3O[C@@H:101](O[C@@H:1]1O[CH:3]=[C:4]([C:11](=O)O)[CH:5]2[CH2:6][CH2:7][C@:8]([CH3:10])(O)[CH:9]12)[C@H:102](O)[C@@H:103](O)[C@@H:104]3O', 'CC(=CCCC(C)CCO)C(=O)OC[C@H]3O[C@@H](O[C@@H]1OC=C(C(=O)O)C2CC[C@](C)(O)C12)[C@H](O)[C@@H](O)[C@@H]3O', '[CH3:13][C:129](=[CH:144][CH2:27][CH2:37][CH:31]([CH3:20])[CH2:41][CH2:61]O)[C:169](=O)O[CH2:64][C@H:76]3O[C@@H:100](O[C@@H:95]1O[CH:151]=[C:115]([C:171](=O)O)[CH:34]2[CH2:31][CH2:40][C@:81]([CH3:25])(O)[CH:52]12)[C@H:75](O)[C@@H:78](O)[C@@H:72]3O', '38 40 C:202001 18.46 -13.94 C:206001 20.88 -18.15 C:10 10.54 -7.18 O 11.19 -1.32 O 14.82 -14.63 O 22.09 -20.25 O 13.60 -1.32 O 17.26 -7.62 O 17.26 -10.42 O 14.82 -6.22 O 9.04 -7.06 C:203 17.25 -16.04 C:3 13.60 -4.12 C:208 20.88 -20.95 C:204 18.46 -16.74 C:207 19.67 -20.25 C:205 18.46 -18.15 C:6 9.86 -3.69 C:106 14.82 -11.83 C:7 9.04 -4.82 O 13.60 -5.52 O 16.03 -12.52 O 13.60 -9.72 O 12.39 -7.62 C:202 17.25 -14.64 C:11 12.39 -2.02 C:201 16.03 -13.93 C:4 12.39 -3.42 C:206 19.67 -18.85 C:103 16.03 -8.32 C:104 16.03 -9.72 C:102 14.83 -7.62 C:105 14.83 -10.42 C:101 13.60 -8.32 C:1 12.39 -6.22 C:5 11.19 -4.12 C:9 11.19 -5.52 C:8 9.86 -5.95 1 25 1 2 29 1 38 3 -2 4 26 2 5 27 2 6 14 1 7 26 1 30 8 -1 31 9 -2 32 10 -2 38 11 -1 12 15 1 12 25 2 13 21 1 13 28 2 14 16 1 15 17 1 16 29 1 17 29 1 18 20 1 18 36 1 19 22 1 33 19 -1 20 38 1 21 35 1 22 27 1 23 33 1 23 34 1 34 24 -1 35 24 -1 25 27 1 26 28 1 28 36 1 30 31 1 30 32 1 31 33 1 32 34 1 35 37 1 36 37 1 37 38 1', '38 40 C 18.46 -13.94 C 20.88 -18.15 C 10.54 -7.18 O 11.19 -1.32 O 14.82 -14.63 O 22.09 -20.25 O 13.60 -1.32 O 17.26 -7.62 O 17.26 -10.42 O 14.82 -6.22 O 9.04 -7.06 C 17.25 -16.04 C 13.60 -4.12 C 20.88 -20.95 C 18.46 -16.74 C 19.67 -20.25 C 18.46 -18.15 C 9.86 -3.69 C 14.82 -11.83 C 9.04 -4.82 O 13.60 -5.52 O 16.03 -12.52 O 13.60 -9.72 O 12.39 -7.62 C 17.25 -14.64 C 12.39 -2.02 C 16.03 -13.93 C 12.39 -3.42 C 19.67 -18.85 C 16.03 -8.32 C 16.03 -9.72 C 14.83 -7.62 C 14.83 -10.42 C 13.60 -8.32 C 12.39 -6.22 C 11.19 -4.12 C 11.19 -5.52 C 9.86 -5.95 1 25 1 2 29 1 38 3 -2 4 26 2 5 27 2 6 14 1 7 26 1 30 8 -1 31 9 -2 32 10 -2 38 11 -1 12 15 1 12 25 2 13 21 1 13 28 2 14 16 1 15 17 1 16 29 1 17 29 1 18 20 1 18 36 1 19 22 1 33 19 -1 20 38 1 21 35 1 22 27 1 23 33 1 23 34 1 34 24 -1 35 24 -1 25 27 1 26 28 1 28 36 1 30 31 1 30 32 1 31 33 1 32 34 1 35 37 1 36 37 1 37 38 1', '38 40 C:13 18.46 -13.94 C:20 20.88 -18.15 C:25 10.54 -7.18 O 11.19 -1.32 O 14.82 -14.63 O 22.09 -20.25 O 13.60 -1.32 O 17.26 -7.62 O 17.26 -10.42 O 14.82 -6.22 O 9.04 -7.06 C:144 17.25 -16.04 C:151 13.60 -4.12 C:61 20.88 -20.95 C:27 18.46 -16.74 C:41 19.67 -20.25 C:37 18.46 -18.15 C:31 9.86 -3.69 C:64 14.82 -11.83 C:40 9.04 -4.82 O 13.60 -5.52 O 16.03 -12.52 O 13.60 -9.72 O 12.39 -7.62 C:129 17.25 -14.64 C:171 12.39 -2.02 C:169 16.03 -13.93 C:115 12.39 -3.42 C:31 19.67 -18.85 C:78 16.03 -8.32 C:72 16.03 -9.72 C:75 14.83 -7.62 C:76 14.83 -10.42 C:100 13.60 -8.32 C:95 12.39 -6.22 C:34 11.19 -4.12 C:52 11.19 -5.52 C:81 9.86 -5.95 1 25 1 2 29 1 38 3 -2 4 26 2 5 27 2 6 14 1 7 26 1 30 8 -1 31 9 -2 32 10 -2 38 11 -1 12 15 1 12 25 2 13 21 1 13 28 2 14 16 1 15 17 1 16 29 1 17 29 1 18 20 1 18 36 1 19 22 1 33 19 -1 20 38 1 21 35 1 22 27 1 23 33 1 23 34 1 34 24 -1 35 24 -1 25 27 1 26 28 1 28 36 1 30 31 1 30 32 1 31 33 1 32 34 1 35 37 1 36 37 1 37 38 1', 'C26H40O12', 544.271, 'M', 'ph63_959_6', 1238, '', '', '1', 1, NULL, NULL),
(7304, 'Agnucastoside C', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[CH3:10][C@@H:8]4[C@@H:7](O[C:7001](=O)[CH:7002]=[CH:7003][c:7004]1[cH:7009][cH:7008][c:7007](O)[cH:7006][cH:7005]1)[CH2:6][CH:5]5[C:4]([C:11](=O)O)=[CH:3]O[C@@H:1](O[C@@H:101]3O[C@H:105]([CH2:106]O[C:106002](=O)[CH:106003]=[CH:106004][c:106005]2[cH:106010][cH:106009][c:106008](O)[c:106007](O)[cH:106006]2)[C@@H:104](O)[C@H:103](O)[C@H:102]3O)[CH:9]45', 'C[C@@H]4[C@@H](OC(=O)C=Cc1ccc(O)cc1)CC5C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)C=Cc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]3O)C45', '[CH3:14][C@@H:43]4[C@@H:82](O[C:169](=O)[CH:115]=[CH:146][c:127]1[cH:131][cH:117][c:161](O)[cH:117][cH:131]1)[CH2:40][CH:33]5[C:116]([C:171](=O)O)=[CH:152]O[C@@H:96](O[C@@H:100]3O[C@H:76]([CH2:64]O[C:169](=O)[CH:115]=[CH:146][c:128]2[cH:123][cH:116][c:147](O)[c:150](O)[cH:115]2)[C@@H:72](O)[C@H:78](O)[C@H:75]3O)[CH:43]45', '49 53 C:10 16.75 -10.54 O 18.52 -4.58 O 19.72 -13.67 O 14.95 -5.66 O 20.94 -4.58 O 6.55 -5.67 O 12.45 -17.87 O 12.45 -15.08 O 24.59 -10.89 O 24.59 -13.66 O 22.19 -9.48 C:106003 18.51 -15.77 C:7002 12.85 -6.87 C:7003 12.15 -5.66 C:106004 17.30 -15.07 C:3 20.94 -7.38 C:7008 8.65 -4.44 C:7006 8.65 -6.87 C:7009 10.05 -4.44 C:7005 10.05 -6.87 C:106010 16.09 -17.17 C:106009 14.88 -17.87 C:106006 14.88 -15.07 C:106 22.15 -15.07 C:6 17.19 -6.95 O 20.94 -8.78 O 20.94 -15.77 O 14.95 -8.08 O 20.94 -12.98 O 19.73 -10.88 C:11 19.73 -5.28 C:106002 19.73 -15.07 C:7001 14.25 -6.87 C:4 19.73 -6.68 C:7007 7.95 -5.66 C:7004 10.75 -5.66 C:106005 16.09 -15.77 C:106008 13.66 -17.17 C:106007 13.66 -15.77 C:8 17.19 -9.21 C:103 23.37 -11.58 C:104 23.37 -12.97 C:102 22.15 -10.88 C:7 16.36 -8.08 C:105 22.15 -13.67 C:5 18.52 -7.38 C:1 19.73 -9.48 C:101 20.94 -11.58 C:9 18.52 -8.78 40 1 -2 2 31 2 3 32 2 4 33 2 5 31 1 6 35 1 7 38 1 8 39 1 41 9 -1 42 10 -2 43 11 -2 12 15 2 12 32 1 13 14 2 13 33 1 14 36 1 15 37 1 16 26 1 16 34 2 17 19 1 17 35 2 18 20 2 18 35 1 19 36 2 20 36 1 21 22 1 21 37 2 22 38 2 23 37 1 23 39 2 24 27 1 45 24 -1 25 44 1 25 46 1 26 47 1 27 32 1 28 33 1 44 28 -1 29 45 1 29 48 1 47 30 -1 48 30 -1 31 34 1 34 46 1 38 39 1 40 44 1 40 49 1 41 42 1 41 43 1 42 45 1 43 48 1 46 49 1 47 49 1', '49 53 C 16.75 -10.54 O 18.52 -4.58 O 19.72 -13.67 O 14.95 -5.66 O 20.94 -4.58 O 6.55 -5.67 O 12.45 -17.87 O 12.45 -15.08 O 24.59 -10.89 O 24.59 -13.66 O 22.19 -9.48 C 18.51 -15.77 C 12.85 -6.87 C 12.15 -5.66 C 17.30 -15.07 C 20.94 -7.38 C 8.65 -4.44 C 8.65 -6.87 C 10.05 -4.44 C 10.05 -6.87 C 16.09 -17.17 C 14.88 -17.87 C 14.88 -15.07 C 22.15 -15.07 C 17.19 -6.95 O 20.94 -8.78 O 20.94 -15.77 O 14.95 -8.08 O 20.94 -12.98 O 19.73 -10.88 C 19.73 -5.28 C 19.73 -15.07 C 14.25 -6.87 C 19.73 -6.68 C 7.95 -5.66 C 10.75 -5.66 C 16.09 -15.77 C 13.66 -17.17 C 13.66 -15.77 C 17.19 -9.21 C 23.37 -11.58 C 23.37 -12.97 C 22.15 -10.88 C 16.36 -8.08 C 22.15 -13.67 C 18.52 -7.38 C 19.73 -9.48 C 20.94 -11.58 C 18.52 -8.78 40 1 -2 2 31 2 3 32 2 4 33 2 5 31 1 6 35 1 7 38 1 8 39 1 41 9 -1 42 10 -2 43 11 -2 12 15 2 12 32 1 13 14 2 13 33 1 14 36 1 15 37 1 16 26 1 16 34 2 17 19 1 17 35 2 18 20 2 18 35 1 19 36 2 20 36 1 21 22 1 21 37 2 22 38 2 23 37 1 23 39 2 24 27 1 45 24 -1 25 44 1 25 46 1 26 47 1 27 32 1 28 33 1 44 28 -1 29 45 1 29 48 1 47 30 -1 48 30 -1 31 34 1 34 46 1 38 39 1 40 44 1 40 49 1 41 42 1 41 43 1 42 45 1 43 48 1 46 49 1 47 49 1', '49 53 C:14 16.75 -10.54 O 18.52 -4.58 O 19.72 -13.67 O 14.95 -5.66 O 20.94 -4.58 O 6.55 -5.67 O 12.45 -17.87 O 12.45 -15.08 O 24.59 -10.89 O 24.59 -13.66 O 22.19 -9.48 C:115 18.51 -15.77 C:115 12.85 -6.87 C:146 12.15 -5.66 C:146 17.30 -15.07 C:152 20.94 -7.38 C:117 8.65 -4.44 C:117 8.65 -6.87 C:131 10.05 -4.44 C:131 10.05 -6.87 C:123 16.09 -17.17 C:116 14.88 -17.87 C:115 14.88 -15.07 C:64 22.15 -15.07 C:40 17.19 -6.95 O 20.94 -8.78 O 20.94 -15.77 O 14.95 -8.08 O 20.94 -12.98 O 19.73 -10.88 C:171 19.73 -5.28 C:169 19.73 -15.07 C:169 14.25 -6.87 C:116 19.73 -6.68 C:161 7.95 -5.66 C:127 10.75 -5.66 C:128 16.09 -15.77 C:147 13.66 -17.17 C:150 13.66 -15.77 C:43 17.19 -9.21 C:78 23.37 -11.58 C:72 23.37 -12.97 C:75 22.15 -10.88 C:82 16.36 -8.08 C:76 22.15 -13.67 C:33 18.52 -7.38 C:96 19.73 -9.48 C:100 20.94 -11.58 C:43 18.52 -8.78 40 1 -2 2 31 2 3 32 2 4 33 2 5 31 1 6 35 1 7 38 1 8 39 1 41 9 -1 42 10 -2 43 11 -2 12 15 2 12 32 1 13 14 2 13 33 1 14 36 1 15 37 1 16 26 1 16 34 2 17 19 1 17 35 2 18 20 2 18 35 1 19 36 2 20 36 1 21 22 1 21 37 2 22 38 2 23 37 1 23 39 2 24 27 1 45 24 -1 25 44 1 25 46 1 26 47 1 27 32 1 28 33 1 44 28 -1 29 45 1 29 48 1 47 30 -1 48 30 -1 31 34 1 34 46 1 38 39 1 40 44 1 40 49 1 41 42 1 41 43 1 42 45 1 43 48 1 46 49 1 47 49 1', 'C34H36O15', 684.355, 'M', 'ph63_959_7', 1238, '', '', '1', 1, NULL, NULL),
(7305, 'Aragoside', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', 'O=[C:9]([CH:8]=[CH:7][C:1]1=[CH:2][CH:3](O)[CH:4](O)[CH:5]=[CH:6]1)O[C@@H:104]4[C@@H:105]([CH2:106]O)O[C@@H:101](O[CH2:1001][CH2:1002][c:1003]2[cH:1008][cH:1007][c:1006](O)[c:1005](O)[cH:1004]2)[C@H:102](O[C@@H:201]3O[CH2:205][C@@H:204](O)[C@@H:203](O)[C@@H:202]3O)[C@H:103]4O[C@@H:301]5O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]5O', 'O=C(C=CC1=CC(O)C(O)C=C1)O[C@@H]4[C@@H](CO)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O', 'O=[C:169]([CH:147]=[CH:116][C:128]1=[CH:115][CH:147](O)[CH:150](O)[CH:117]=[CH:123]1)O[C@@H:71]4[C@@H:75]([CH2:62]O)O[C@@H:103](O[CH2:72][CH2:37][c:132]2[cH:122][cH:116][c:145](O)[c:146](O)[cH:118]2)[C@H:83](O[C@@H:105]3O[CH2:67][C@@H:70](O)[C@@H:74](O)[C@@H:73]3O)[C@H:81]4O[C@@H:104]5O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]5O', '54 58 O 13.74 -8.70 O 8.88 -8.72 O 16.16 -8.70 O 24.64 -10.80 O 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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
(7314, 'Isoscutellarein 4''-methyl ether 7-O-(6''''''-O-acetyl)-b-allopyranosyl(1''''''-->2'''')-b-glucopyranoside', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:104001]O[c:104]5[cH:105][cH:106][c:101]([c:2]4[cH:3][c:4](=O)[c:10]3[c:5](O)[c:6](O)[c:7](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O[C@@H:301]2O[C@H:305]([CH2:306]O[C:306001]([CH3:306002])=O)[C@@H:304](O)[C@@H:303](O)[C@H:302]2O)[c:8](O)[c:9]3o4)[cH:102][cH:103]5', 'COc5ccc(c4cc(=O)c3c(O)c(O)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]2O)c(O)c3o4)cc5', '[CH3:56]O[c:162]5[cH:115][cH:128][c:123]([c:164]4[cH:103][c:182](=O)[c:106]3[c:152](O)[c:100](O)[c:151](O[C@@H:100]1O[C@H:77]([CH2:61]O)[C@@H:69](O)[C@H:76](O)[C@H:82]1O[C@@H:102]2O[C@H:71]([CH2:64]O[C:170]([CH3:20])=O)[C@@H:67](O)[C@@H:71](O)[C@H:71]2O)[c:128](O)[c:144]3o4)[cH:128][cH:115]5', '48 52 C:104001 25.26 -11.81 C:306002 10.75 -4.85 O 8.32 -4.83 O 17.99 -17.43 O 16.78 -9.72 O 13.15 -16.03 O 15.59 -17.43 O 15.59 -11.82 O 5.87 -9.00 O 13.15 -7.62 O 8.28 -13.23 O 5.86 -11.80 O 10.72 -9.02 C:105 22.83 -13.23 C:103 21.62 -11.12 C:106 21.62 -13.93 C:102 20.41 -11.82 C:3 19.19 -15.33 C:206 15.57 -9.02 C:306 8.29 -7.62 O 24.04 -11.12 O 9.52 -6.93 O 13.15 -13.23 O 14.36 -11.12 O 9.50 -9.73 O 10.71 -11.82 O 17.99 -13.23 C:306001 9.53 -5.54 C:104 22.83 -11.82 C:101 20.41 -13.23 C:6 14.36 -15.33 C:2 19.19 -13.93 C:5 15.58 -16.03 C:8 15.58 -13.23 C:7 14.36 -13.93 C:4 17.99 -16.03 C:9 16.78 -13.93 C:10 16.78 -15.33 C:205 14.36 -9.72 C:305 8.28 -9.02 C:201 13.15 -11.82 C:301 9.50 -11.12 C:304 7.07 -9.71 C:204 13.15 -9.02 C:302 8.28 -11.82 C:303 7.07 -11.11 C:203 11.93 -9.72 C:202 11.93 -11.12 1 21 1 2 28 1 3 28 2 4 36 2 5 19 1 6 31 1 7 33 1 8 34 1 43 9 -2 44 10 -2 45 11 -2 46 12 -2 47 13 -1 14 16 1 14 29 2 15 17 2 15 29 1 16 30 2 17 30 1 18 32 2 18 36 1 39 19 -1 20 22 1 40 20 -1 21 29 1 22 28 1 23 35 1 41 23 -1 24 39 1 24 41 1 25 40 1 25 42 1 42 26 -1 48 26 -2 27 32 1 27 37 1 30 32 1 31 33 1 31 35 2 33 38 2 34 35 1 34 37 2 36 38 1 37 38 1 39 44 1 40 43 1 41 48 1 42 45 1 43 46 1 44 47 1 45 46 1 47 48 1', '48 52 C 25.26 -11.81 C 10.75 -4.85 O 8.32 -4.83 O 17.99 -17.43 O 16.78 -9.72 O 13.15 -16.03 O 15.59 -17.43 O 15.59 -11.82 O 5.87 -9.00 O 13.15 -7.62 O 8.28 -13.23 O 5.86 -11.80 O 10.72 -9.02 C 22.83 -13.23 C 21.62 -11.12 C 21.62 -13.93 C 20.41 -11.82 C 19.19 -15.33 C 15.57 -9.02 C 8.29 -7.62 O 24.04 -11.12 O 9.52 -6.93 O 13.15 -13.23 O 14.36 -11.12 O 9.50 -9.73 O 10.71 -11.82 O 17.99 -13.23 C 9.53 -5.54 C 22.83 -11.82 C 20.41 -13.23 C 14.36 -15.33 C 19.19 -13.93 C 15.58 -16.03 C 15.58 -13.23 C 14.36 -13.93 C 17.99 -16.03 C 16.78 -13.93 C 16.78 -15.33 C 14.36 -9.72 C 8.28 -9.02 C 13.15 -11.82 C 9.50 -11.12 C 7.07 -9.71 C 13.15 -9.02 C 8.28 -11.82 C 7.07 -11.11 C 11.93 -9.72 C 11.93 -11.12 1 21 1 2 28 1 3 28 2 4 36 2 5 19 1 6 31 1 7 33 1 8 34 1 43 9 -2 44 10 -2 45 11 -2 46 12 -2 47 13 -1 14 16 1 14 29 2 15 17 2 15 29 1 16 30 2 17 30 1 18 32 2 18 36 1 39 19 -1 20 22 1 40 20 -1 21 29 1 22 28 1 23 35 1 41 23 -1 24 39 1 24 41 1 25 40 1 25 42 1 42 26 -1 48 26 -2 27 32 1 27 37 1 30 32 1 31 33 1 31 35 2 33 38 2 34 35 1 34 37 2 36 38 1 37 38 1 39 44 1 40 43 1 41 48 1 42 45 1 43 46 1 44 47 1 45 46 1 47 48 1', '48 52 C:56 25.26 -11.81 C:20 10.75 -4.85 O 8.32 -4.83 O 17.99 -17.43 O 16.78 -9.72 O 13.15 -16.03 O 15.59 -17.43 O 15.59 -11.82 O 5.87 -9.00 O 13.15 -7.62 O 8.28 -13.23 O 5.86 -11.80 O 10.72 -9.02 C:115 22.83 -13.23 C:115 21.62 -11.12 C:128 21.62 -13.93 C:128 20.41 -11.82 C:103 19.19 -15.33 C:61 15.57 -9.02 C:64 8.29 -7.62 O 24.04 -11.12 O 9.52 -6.93 O 13.15 -13.23 O 14.36 -11.12 O 9.50 -9.73 O 10.71 -11.82 O 17.99 -13.23 C:170 9.53 -5.54 C:162 22.83 -11.82 C:123 20.41 -13.23 C:100 14.36 -15.33 C:164 19.19 -13.93 C:152 15.58 -16.03 C:128 15.58 -13.23 C:151 14.36 -13.93 C:182 17.99 -16.03 C:144 16.78 -13.93 C:106 16.78 -15.33 C:77 14.36 -9.72 C:71 8.28 -9.02 C:100 13.15 -11.82 C:102 9.50 -11.12 C:67 7.07 -9.71 C:69 13.15 -9.02 C:71 8.28 -11.82 C:71 7.07 -11.11 C:76 11.93 -9.72 C:82 11.93 -11.12 1 21 1 2 28 1 3 28 2 4 36 2 5 19 1 6 31 1 7 33 1 8 34 1 43 9 -2 44 10 -2 45 11 -2 46 12 -2 47 13 -1 14 16 1 14 29 2 15 17 2 15 29 1 16 30 2 17 30 1 18 32 2 18 36 1 39 19 -1 20 22 1 40 20 -1 21 29 1 22 28 1 23 35 1 41 23 -1 24 39 1 24 41 1 25 40 1 25 42 1 42 26 -1 48 26 -2 27 32 1 27 37 1 30 32 1 31 33 1 31 35 2 33 38 2 34 35 1 34 37 2 36 38 1 37 38 1 39 44 1 40 43 1 41 48 1 42 45 1 43 46 1 44 47 1 45 46 1 47 48 1', 'C30H34O18', 682.31, 'M', 'ph64_1295_4', 87, '', '', '1', 1, NULL, NULL),
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(7330, 'Loniceracetalide A', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[CH2:10]=[CH:8][C@@H:9]2[C@H:5]([CH2:6][C@H:7]1O[C@H:7002]([CH3:7102])[C@H:7001]([CH3:7101])O1)[C:4]([C:11](=O)O[CH3:11001])=[CH:3]O[C@H:1]2O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', 'C=C[C@@H]2[C@H](C[C@H]1O[C@H](C)[C@H](C)O1)C(C(=O)OC)=CO[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', '[CH2:120]=[CH:136][C@@H:45]2[C@H:30]([CH2:36][C@H:103]1O[C@H:75]([CH3:15])[C@H:75]([CH3:15])O1)[C:112]([C:169](=O)O[CH3:63])=[CH:153]O[C@H:98]2O[C@@H:52]3O[C@H:72]([CH2:78]O)[C@@H:78](O)[C@H:75](O)[C@H:100]3O', '32 34 C:10 12.69 -13.15 C:11001 16.36 -5.41 C:7102 14.24 -4.22 C:7101 11.15 -4.21 O 14.42 -7.05 O 16.26 -18.11 O 19.98 -13.18 O 19.98 -16.03 O 17.48 -11.77 C:8 12.69 -11.73 C:3 16.38 -9.65 C:106 17.48 -17.41 C:6 12.69 -8.95 O 16.36 -6.83 O 16.38 -11.04 O 13.93 -6.69 O 11.52 -6.69 O 16.31 -15.30 O 15.12 -13.15 C:11 15.14 -7.54 C:4 15.14 -8.95 C:7002 13.40 -5.35 C:7001 11.98 -5.35 C:103 18.76 -13.91 C:104 18.76 -15.33 C:102 17.48 -13.18 C:7 12.69 -7.54 C:105 17.48 -16.01 C:5 13.93 -9.65 C:9 13.93 -11.04 C:101 16.31 -13.88 C:1 15.14 -11.73 1 10 2 2 14 1 22 3 -1 23 4 -1 5 20 2 6 12 1 24 7 -1 25 8 -2 26 9 -2 30 10 -2 11 15 1 11 21 2 28 12 -1 27 13 -2 29 13 -2 14 20 1 15 32 1 16 22 1 16 27 1 17 23 1 17 27 1 18 28 1 18 31 1 31 19 -1 32 19 -1 20 21 1 21 29 1 22 23 1 24 25 1 24 26 1 25 28 1 26 31 1 29 30 1 30 32 1', '32 34 C 12.69 -13.15 C 16.36 -5.41 C 14.24 -4.22 C 11.15 -4.21 O 14.42 -7.05 O 16.26 -18.11 O 19.98 -13.18 O 19.98 -16.03 O 17.48 -11.77 C 12.69 -11.73 C 16.38 -9.65 C 17.48 -17.41 C 12.69 -8.95 O 16.36 -6.83 O 16.38 -11.04 O 13.93 -6.69 O 11.52 -6.69 O 16.31 -15.30 O 15.12 -13.15 C 15.14 -7.54 C 15.14 -8.95 C 13.40 -5.35 C 11.98 -5.35 C 18.76 -13.91 C 18.76 -15.33 C 17.48 -13.18 C 12.69 -7.54 C 17.48 -16.01 C 13.93 -9.65 C 13.93 -11.04 C 16.31 -13.88 C 15.14 -11.73 1 10 2 2 14 1 22 3 -1 23 4 -1 5 20 2 6 12 1 24 7 -1 25 8 -2 26 9 -2 30 10 -2 11 15 1 11 21 2 28 12 -1 27 13 -2 29 13 -2 14 20 1 15 32 1 16 22 1 16 27 1 17 23 1 17 27 1 18 28 1 18 31 1 31 19 -1 32 19 -1 20 21 1 21 29 1 22 23 1 24 25 1 24 26 1 25 28 1 26 31 1 29 30 1 30 32 1', '32 34 C:120 12.69 -13.15 C:63 16.36 -5.41 C:15 14.24 -4.22 C:15 11.15 -4.21 O 14.42 -7.05 O 16.26 -18.11 O 19.98 -13.18 O 19.98 -16.03 O 17.48 -11.77 C:136 12.69 -11.73 C:153 16.38 -9.65 C:78 17.48 -17.41 C:36 12.69 -8.95 O 16.36 -6.83 O 16.38 -11.04 O 13.93 -6.69 O 11.52 -6.69 O 16.31 -15.30 O 15.12 -13.15 C:169 15.14 -7.54 C:112 15.14 -8.95 C:75 13.40 -5.35 C:75 11.98 -5.35 C:75 18.76 -13.91 C:78 18.76 -15.33 C:100 17.48 -13.18 C:103 12.69 -7.54 C:72 17.48 -16.01 C:30 13.93 -9.65 C:45 13.93 -11.04 C:52 16.31 -13.88 C:98 15.14 -11.73 1 10 2 2 14 1 22 3 -1 23 4 -1 5 20 2 6 12 1 24 7 -1 25 8 -2 26 9 -2 30 10 -2 11 15 1 11 21 2 28 12 -1 27 13 -2 29 13 -2 14 20 1 15 32 1 16 22 1 16 27 1 17 23 1 17 27 1 18 28 1 18 31 1 31 19 -1 32 19 -1 20 21 1 21 29 1 22 23 1 24 25 1 24 26 1 25 28 1 26 31 1 29 30 1 30 32 1', 'C21H32O11', 460.218, 'M', 'ph55_879_1', 1051, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(7331, 'Loniceracetalide B', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[CH2:10]=[CH:8][C@@H:9]2[C@H:5]([CH2:6][C@H:7]1O[C@@H:7002]([CH3:7102])[C@@H:7001]([CH3:7101])O1)[C:4]([C:11](=O)O[CH3:11001])=[CH:3]O[C@H:1]2O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', 'C=C[C@@H]2[C@H](C[C@H]1O[C@@H](C)[C@@H](C)O1)C(C(=O)OC)=CO[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', '[CH2:120]=[CH:136][C@@H:45]2[C@H:30]([CH2:35][C@H:103]1O[C@@H:76]([CH3:16])[C@@H:76]([CH3:16])O1)[C:112]([C:169](=O)O[CH3:63])=[CH:153]O[C@H:98]2O[C@@H:52]3O[C@H:72]([CH2:78]O)[C@@H:78](O)[C@H:75](O)[C@H:100]3O', '32 34 C:10 12.69 -13.15 C:11001 16.36 -5.41 C:7102 14.24 -4.22 C:7101 11.15 -4.21 O 14.42 -7.05 O 16.26 -18.11 O 19.98 -13.18 O 19.98 -16.03 O 17.48 -11.77 C:8 12.69 -11.73 C:3 16.38 -9.65 C:106 17.48 -17.41 C:6 12.69 -8.95 O 16.36 -6.83 O 16.38 -11.04 O 13.93 -6.69 O 11.52 -6.69 O 16.31 -15.30 O 15.12 -13.15 C:11 15.14 -7.54 C:4 15.14 -8.95 C:7002 13.40 -5.35 C:7001 11.98 -5.35 C:103 18.76 -13.91 C:104 18.76 -15.33 C:102 17.48 -13.18 C:7 12.69 -7.54 C:105 17.48 -16.01 C:5 13.93 -9.65 C:9 13.93 -11.04 C:101 16.31 -13.88 C:1 15.14 -11.73 1 10 2 2 14 1 22 3 -2 23 4 -2 5 20 2 6 12 1 24 7 -1 25 8 -2 26 9 -2 30 10 -2 11 15 1 11 21 2 28 12 -1 27 13 -2 29 13 -2 14 20 1 15 32 1 16 22 1 16 27 1 17 23 1 17 27 1 18 28 1 18 31 1 31 19 -1 32 19 -1 20 21 1 21 29 1 22 23 1 24 25 1 24 26 1 25 28 1 26 31 1 29 30 1 30 32 1', '32 34 C 12.69 -13.15 C 16.36 -5.41 C 14.24 -4.22 C 11.15 -4.21 O 14.42 -7.05 O 16.26 -18.11 O 19.98 -13.18 O 19.98 -16.03 O 17.48 -11.77 C 12.69 -11.73 C 16.38 -9.65 C 17.48 -17.41 C 12.69 -8.95 O 16.36 -6.83 O 16.38 -11.04 O 13.93 -6.69 O 11.52 -6.69 O 16.31 -15.30 O 15.12 -13.15 C 15.14 -7.54 C 15.14 -8.95 C 13.40 -5.35 C 11.98 -5.35 C 18.76 -13.91 C 18.76 -15.33 C 17.48 -13.18 C 12.69 -7.54 C 17.48 -16.01 C 13.93 -9.65 C 13.93 -11.04 C 16.31 -13.88 C 15.14 -11.73 1 10 2 2 14 1 22 3 -2 23 4 -2 5 20 2 6 12 1 24 7 -1 25 8 -2 26 9 -2 30 10 -2 11 15 1 11 21 2 28 12 -1 27 13 -2 29 13 -2 14 20 1 15 32 1 16 22 1 16 27 1 17 23 1 17 27 1 18 28 1 18 31 1 31 19 -1 32 19 -1 20 21 1 21 29 1 22 23 1 24 25 1 24 26 1 25 28 1 26 31 1 29 30 1 30 32 1', '32 34 C:120 12.69 -13.15 C:63 16.36 -5.41 C:16 14.24 -4.22 C:16 11.15 -4.21 O 14.42 -7.05 O 16.26 -18.11 O 19.98 -13.18 O 19.98 -16.03 O 17.48 -11.77 C:136 12.69 -11.73 C:153 16.38 -9.65 C:78 17.48 -17.41 C:35 12.69 -8.95 O 16.36 -6.83 O 16.38 -11.04 O 13.93 -6.69 O 11.52 -6.69 O 16.31 -15.30 O 15.12 -13.15 C:169 15.14 -7.54 C:112 15.14 -8.95 C:76 13.40 -5.35 C:76 11.98 -5.35 C:75 18.76 -13.91 C:78 18.76 -15.33 C:100 17.48 -13.18 C:103 12.69 -7.54 C:72 17.48 -16.01 C:30 13.93 -9.65 C:45 13.93 -11.04 C:52 16.31 -13.88 C:98 15.14 -11.73 1 10 2 2 14 1 22 3 -2 23 4 -2 5 20 2 6 12 1 24 7 -1 25 8 -2 26 9 -2 30 10 -2 11 15 1 11 21 2 28 12 -1 27 13 -2 29 13 -2 14 20 1 15 32 1 16 22 1 16 27 1 17 23 1 17 27 1 18 28 1 18 31 1 31 19 -1 32 19 -1 20 21 1 21 29 1 22 23 1 24 25 1 24 26 1 25 28 1 26 31 1 29 30 1 30 32 1', 'C21H32O11', 460.218, 'M', 'ph55_879_2', 1051, '', '', '1', 1, NULL, NULL),
(7332, 'Secologanin dimethyl acetal', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[CH2:10]=[CH:8][C@@H:9]1[C@H:5]([CH2:6][C@@H:7](O[CH3:7002])O[CH3:7001])[C:4]([C:11](=O)O[CH3:11001])=[CH:3]O[C@H:1]1O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O', 'C=C[C@@H]1[C@H](C[C@@H](OC)OC)C(C(=O)OC)=CO[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O', '[CH2:120]=[CH:136][C@@H:45]1[C@H:29]([CH2:33][C@@H:105](O[CH3:54])O[CH3:53])[C:112]([C:169](=O)O[CH3:63])=[CH:153]O[C@H:98]1O[C@@H:52]2O[C@H:72]([CH2:79]O)[C@@H:78](O)[C@H:75](O)[C@H:100]2O', '30 31 C:10 12.53 -12.55 C:11001 16.21 -4.80 C:7002 13.24 -4.74 C:7001 11.82 -4.74 O 14.26 -6.44 O 16.11 -17.51 O 19.83 -12.58 O 19.83 -15.43 O 17.33 -11.17 C:8 12.53 -11.13 C:3 16.23 -9.05 C:106 17.33 -16.81 C:6 12.53 -8.35 O 16.21 -6.22 O 13.77 -6.08 O 11.36 -6.08 O 16.23 -10.44 O 16.16 -14.70 O 14.97 -12.55 C:11 14.99 -6.93 C:4 14.99 -8.35 C:103 18.61 -13.31 C:104 18.61 -14.73 C:102 17.33 -12.58 C:7 12.53 -6.93 C:105 17.33 -15.41 C:5 13.77 -9.05 C:9 13.77 -10.44 C:101 16.16 -13.28 C:1 14.99 -11.13 1 10 2 2 14 1 3 15 1 4 16 1 5 20 2 6 12 1 22 7 -1 23 8 -2 24 9 -2 28 10 -2 11 17 1 11 21 2 26 12 -1 25 13 -2 27 13 -2 14 20 1 15 25 1 16 25 1 17 30 1 18 26 1 18 29 1 29 19 -1 30 19 -1 20 21 1 21 27 1 22 23 1 22 24 1 23 26 1 24 29 1 27 28 1 28 30 1', '30 31 C 12.53 -12.55 C 16.21 -4.80 C 13.24 -4.74 C 11.82 -4.74 O 14.26 -6.44 O 16.11 -17.51 O 19.83 -12.58 O 19.83 -15.43 O 17.33 -11.17 C 12.53 -11.13 C 16.23 -9.05 C 17.33 -16.81 C 12.53 -8.35 O 16.21 -6.22 O 13.77 -6.08 O 11.36 -6.08 O 16.23 -10.44 O 16.16 -14.70 O 14.97 -12.55 C 14.99 -6.93 C 14.99 -8.35 C 18.61 -13.31 C 18.61 -14.73 C 17.33 -12.58 C 12.53 -6.93 C 17.33 -15.41 C 13.77 -9.05 C 13.77 -10.44 C 16.16 -13.28 C 14.99 -11.13 1 10 2 2 14 1 3 15 1 4 16 1 5 20 2 6 12 1 22 7 -1 23 8 -2 24 9 -2 28 10 -2 11 17 1 11 21 2 26 12 -1 25 13 -2 27 13 -2 14 20 1 15 25 1 16 25 1 17 30 1 18 26 1 18 29 1 29 19 -1 30 19 -1 20 21 1 21 27 1 22 23 1 22 24 1 23 26 1 24 29 1 27 28 1 28 30 1', '30 31 C:120 12.53 -12.55 C:63 16.21 -4.80 C:54 13.24 -4.74 C:53 11.82 -4.74 O 14.26 -6.44 O 16.11 -17.51 O 19.83 -12.58 O 19.83 -15.43 O 17.33 -11.17 C:136 12.53 -11.13 C:153 16.23 -9.05 C:79 17.33 -16.81 C:33 12.53 -8.35 O 16.21 -6.22 O 13.77 -6.08 O 11.36 -6.08 O 16.23 -10.44 O 16.16 -14.70 O 14.97 -12.55 C:169 14.99 -6.93 C:112 14.99 -8.35 C:75 18.61 -13.31 C:78 18.61 -14.73 C:100 17.33 -12.58 C:105 12.53 -6.93 C:72 17.33 -15.41 C:29 13.77 -9.05 C:45 13.77 -10.44 C:52 16.16 -13.28 C:98 14.99 -11.13 1 10 2 2 14 1 3 15 1 4 16 1 5 20 2 6 12 1 22 7 -1 23 8 -2 24 9 -2 28 10 -2 11 17 1 11 21 2 26 12 -1 25 13 -2 27 13 -2 14 20 1 15 25 1 16 25 1 17 30 1 18 26 1 18 29 1 29 19 -1 30 19 -1 20 21 1 21 27 1 22 23 1 22 24 1 23 26 1 24 29 1 27 28 1 28 30 1', 'C19H30O11', 434.197, 'M', 'ph55_879_5', 1051, '', '', '1', 1, NULL, NULL),
(7333, 'Sweroside aglucone-1-acetate', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@@:5]12[CH2:6][CH2:7]O[C:11](=O)[C:4]1=[CH:3]O[C@H:1](O[C:1001]([CH3:1002])=O)[C@H:9]2[CH:8]=[CH2:10]', '[H][C@@]12CCOC(=O)C1=CO[C@H](OC(C)=O)[C@H]2C=C', '[H][C@@:34]12[CH2:27][CH2:68]O[C:165](=O)[C:104]1=[CH:154]O[C@H:93](O[C:169]([CH3:21])=O)[C@H:46]2[CH:133]=[CH2:121]', '18 19 H 15.61 -8.73 C:10 13.14 -11.16 C:1002 15.57 -15.43 O 14.34 -13.30 O 18.05 -6.88 C:8 14.36 -11.86 C:3 18.05 -9.74 C:7 14.36 -7.60 C:6 14.36 -9.01 O 15.59 -6.89 O 18.05 -11.16 O 16.80 -13.30 C:1001 15.57 -14.01 C:11 16.81 -7.60 C:4 16.81 -9.01 C:1 16.80 -11.86 C:9 15.59 -11.16 C:5 15.59 -9.74 18 1 -1 2 6 2 3 13 1 4 13 2 5 14 2 17 6 -1 7 11 1 7 15 2 8 9 1 8 10 1 9 18 1 10 14 1 11 16 1 12 13 1 16 12 -2 14 15 1 15 18 1 16 17 1 17 18 1', '18 19 H 15.61 -8.73 C 13.14 -11.16 C 15.57 -15.43 O 14.34 -13.30 O 18.05 -6.88 C 14.36 -11.86 C 18.05 -9.74 C 14.36 -7.60 C 14.36 -9.01 O 15.59 -6.89 O 18.05 -11.16 O 16.80 -13.30 C 15.57 -14.01 C 16.81 -7.60 C 16.81 -9.01 C 16.80 -11.86 C 15.59 -11.16 C 15.59 -9.74 18 1 -1 2 6 2 3 13 1 4 13 2 5 14 2 17 6 -1 7 11 1 7 15 2 8 9 1 8 10 1 9 18 1 10 14 1 11 16 1 12 13 1 16 12 -2 14 15 1 15 18 1 16 17 1 17 18 1', '18 19 H 15.61 -8.73 C:121 13.14 -11.16 C:21 15.57 -15.43 O 14.34 -13.30 O 18.05 -6.88 C:133 14.36 -11.86 C:154 18.05 -9.74 C:68 14.36 -7.60 C:27 14.36 -9.01 O 15.59 -6.89 O 18.05 -11.16 O 16.80 -13.30 C:169 15.57 -14.01 C:165 16.81 -7.60 C:104 16.81 -9.01 C:93 16.80 -11.86 C:46 15.59 -11.16 C:34 15.59 -9.74 18 1 -1 2 6 2 3 13 1 4 13 2 5 14 2 17 6 -1 7 11 1 7 15 2 8 9 1 8 10 1 9 18 1 10 14 1 11 16 1 12 13 1 16 12 -2 14 15 1 15 18 1 16 17 1 17 18 1', 'C12H14O5', 238.133, 'C', 'ph57_51_3', 901, '', '', '1', 1, NULL, NULL),
(7334, '7-Deoxyloganic acid', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:5]13[CH2:6][CH2:7][C@H:8]([CH3:10])[C@@:9]1([H])[C@H:1](O[C@@H:101]2O[C@H:103]([CH2:103001]O)[C@@H:104](O)[C@H:105](O)[C@H:106]2O)O[CH:3]=[C:4]3[C:11](=O)O', '[H][C@]13CC[C@H](C)[C@@]1([H])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C3C(=O)O', '[H][C@:34]13[CH2:32][CH2:33][C@H:36]([CH3:20])[C@@:48]1([H])[C@H:97](O[C@@H:99]2O[C@H:74]([CH2:62]O)[C@@H:77](O)[C@H:71](O)[C@H:77]2O)O[CH:152]=[C:112]3[C:170](=O)O', '27 29 H 13.65 -7.26 H 13.65 -10.78 C:10 11.81 -11.60 O 13.72 -5.49 O 16.15 -16.84 O 16.15 -5.49 O 19.78 -11.94 O 19.78 -14.74 O 17.36 -10.54 C:3 16.21 -8.34 C:103001 17.36 -16.14 C:7 11.39 -9.06 C:6 12.25 -7.88 O 16.21 -9.81 O 16.15 -14.04 O 14.93 -11.94 C:11 14.93 -6.19 C:4 14.93 -7.59 C:8 12.25 -10.26 C:105 18.57 -12.64 C:104 18.57 -14.04 C:106 17.36 -11.94 C:103 17.36 -14.74 C:101 16.15 -12.64 C:1 14.93 -10.54 C:5 13.65 -8.34 C:9 13.65 -9.81 26 1 -1 27 2 -1 19 3 -1 4 17 2 5 11 1 6 17 1 20 7 -1 21 8 -2 22 9 -2 10 14 1 10 18 2 23 11 -1 12 13 1 12 19 1 13 26 1 14 25 1 15 23 1 15 24 1 24 16 -1 25 16 -1 17 18 1 18 26 1 19 27 1 20 21 1 20 22 1 21 23 1 22 24 1 25 27 1 26 27 1', '27 29 H 13.65 -7.26 H 13.65 -10.78 C 11.81 -11.60 O 13.72 -5.49 O 16.15 -16.84 O 16.15 -5.49 O 19.78 -11.94 O 19.78 -14.74 O 17.36 -10.54 C 16.21 -8.34 C 17.36 -16.14 C 11.39 -9.06 C 12.25 -7.88 O 16.21 -9.81 O 16.15 -14.04 O 14.93 -11.94 C 14.93 -6.19 C 14.93 -7.59 C 12.25 -10.26 C 18.57 -12.64 C 18.57 -14.04 C 17.36 -11.94 C 17.36 -14.74 C 16.15 -12.64 C 14.93 -10.54 C 13.65 -8.34 C 13.65 -9.81 26 1 -1 27 2 -1 19 3 -1 4 17 2 5 11 1 6 17 1 20 7 -1 21 8 -2 22 9 -2 10 14 1 10 18 2 23 11 -1 12 13 1 12 19 1 13 26 1 14 25 1 15 23 1 15 24 1 24 16 -1 25 16 -1 17 18 1 18 26 1 19 27 1 20 21 1 20 22 1 21 23 1 22 24 1 25 27 1 26 27 1', '27 29 H 13.65 -7.26 H 13.65 -10.78 C:20 11.81 -11.60 O 13.72 -5.49 O 16.15 -16.84 O 16.15 -5.49 O 19.78 -11.94 O 19.78 -14.74 O 17.36 -10.54 C:152 16.21 -8.34 C:62 17.36 -16.14 C:33 11.39 -9.06 C:32 12.25 -7.88 O 16.21 -9.81 O 16.15 -14.04 O 14.93 -11.94 C:170 14.93 -6.19 C:112 14.93 -7.59 C:36 12.25 -10.26 C:71 18.57 -12.64 C:77 18.57 -14.04 C:77 17.36 -11.94 C:74 17.36 -14.74 C:99 16.15 -12.64 C:97 14.93 -10.54 C:34 13.65 -8.34 C:48 13.65 -9.81 26 1 -1 27 2 -1 19 3 -1 4 17 2 5 11 1 6 17 1 20 7 -1 21 8 -2 22 9 -2 10 14 1 10 18 2 23 11 -1 12 13 1 12 19 1 13 26 1 14 25 1 15 23 1 15 24 1 24 16 -1 25 16 -1 17 18 1 18 26 1 19 27 1 20 21 1 20 22 1 21 23 1 22 24 1 25 27 1 26 27 1', 'C16H24O9', 360.182, 'C', 'ph57_781_1', 1571, '', '', '1', 1, NULL, NULL),
(7335, '3, 3''-di-O-Methylellagic acid 4-(5''''-acetyl)-a-larabinofuranoside', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[CH3:103002]O[c:103]3[c:102](O[C@@H:201]1O[C@@H:204]([CH2:205]O[C:205001]([CH3:205002])=O)[C@H:203](O)[C@H:202]1O)[cH:101][c:106]4[C:107](=O)O[CH:4]2[CH:5]5[C:6](=[CH:1][CH:2](O)[CH:3]2O[CH3:3001])[C:7](=O)O[c:104]3[c:105]45', 'COc3c(O[C@@H]1O[C@@H](COC(C)=O)[C@H](O)[C@H]1O)cc4C(=O)OC2C5C(=CC(O)C2OC)C(=O)Oc3c45', '[CH3:61]O[c:140]3[c:142](O[C@@H:108]1O[C@@H:83]([CH2:64]O[C:170]([CH3:21])=O)[C@H:77](O)[C@H:82]1O)[cH:110][c:113]4[C:158](=O)O[CH:150]2[CH:112]5[C:114](=[CH:112][CH:141](O)[CH:142]2O[CH3:62])[C:159](=O)O[c:154]3[c:112]45', '36 40 C:103002 16.37 -6.87 C:3001 21.97 -14.15 C:205002 7.08 -12.80 O 8.08 -15.02 O 20.57 -6.88 O 17.77 -14.17 O 24.07 -10.53 O 13.29 -15.36 O 15.53 -13.32 C:1 21.97 -9.32 C:101 16.37 -11.73 C:205 10.64 -13.85 O 15.68 -8.10 O 22.67 -12.94 O 9.50 -13.04 O 18.47 -8.10 O 19.87 -12.95 O 14.28 -10.54 O 12.19 -11.91 C:205001 8.22 -13.62 C:7 19.87 -8.10 C:107 18.47 -12.95 C:6 20.57 -9.32 C:102 15.68 -10.53 C:106 17.77 -11.73 C:103 16.37 -9.32 C:104 17.77 -9.32 C:105 18.47 -10.53 C:2 22.67 -10.53 C:203 13.13 -13.97 C:202 14.16 -13.03 C:204 11.91 -13.28 C:201 13.58 -11.75 C:5 19.87 -10.53 C:3 21.97 -11.73 C:4 20.57 -11.73 1 13 1 2 14 1 3 20 1 4 20 2 5 21 2 6 22 2 7 29 1 30 8 -1 31 9 -2 10 23 2 10 29 1 11 24 2 11 25 1 12 15 1 32 12 -2 13 26 1 14 35 1 15 20 1 16 21 1 16 27 1 17 22 1 17 36 1 18 24 1 33 18 -1 19 32 1 19 33 1 21 23 1 22 25 1 23 34 1 24 26 1 25 28 2 26 27 2 27 28 1 28 34 1 29 35 1 30 31 1 30 32 1 31 33 1 34 36 1 35 36 1', '36 40 C 16.37 -6.87 C 21.97 -14.15 C 7.08 -12.80 O 8.08 -15.02 O 20.57 -6.88 O 17.77 -14.17 O 24.07 -10.53 O 13.29 -15.36 O 15.53 -13.32 C 21.97 -9.32 C 16.37 -11.73 C 10.64 -13.85 O 15.68 -8.10 O 22.67 -12.94 O 9.50 -13.04 O 18.47 -8.10 O 19.87 -12.95 O 14.28 -10.54 O 12.19 -11.91 C 8.22 -13.62 C 19.87 -8.10 C 18.47 -12.95 C 20.57 -9.32 C 15.68 -10.53 C 17.77 -11.73 C 16.37 -9.32 C 17.77 -9.32 C 18.47 -10.53 C 22.67 -10.53 C 13.13 -13.97 C 14.16 -13.03 C 11.91 -13.28 C 13.58 -11.75 C 19.87 -10.53 C 21.97 -11.73 C 20.57 -11.73 1 13 1 2 14 1 3 20 1 4 20 2 5 21 2 6 22 2 7 29 1 30 8 -1 31 9 -2 10 23 2 10 29 1 11 24 2 11 25 1 12 15 1 32 12 -2 13 26 1 14 35 1 15 20 1 16 21 1 16 27 1 17 22 1 17 36 1 18 24 1 33 18 -1 19 32 1 19 33 1 21 23 1 22 25 1 23 34 1 24 26 1 25 28 2 26 27 2 27 28 1 28 34 1 29 35 1 30 31 1 30 32 1 31 33 1 34 36 1 35 36 1', '36 40 C:61 16.37 -6.87 C:62 21.97 -14.15 C:21 7.08 -12.80 O 8.08 -15.02 O 20.57 -6.88 O 17.77 -14.17 O 24.07 -10.53 O 13.29 -15.36 O 15.53 -13.32 C:112 21.97 -9.32 C:110 16.37 -11.73 C:64 10.64 -13.85 O 15.68 -8.10 O 22.67 -12.94 O 9.50 -13.04 O 18.47 -8.10 O 19.87 -12.95 O 14.28 -10.54 O 12.19 -11.91 C:170 8.22 -13.62 C:159 19.87 -8.10 C:158 18.47 -12.95 C:114 20.57 -9.32 C:142 15.68 -10.53 C:113 17.77 -11.73 C:140 16.37 -9.32 C:154 17.77 -9.32 C:112 18.47 -10.53 C:141 22.67 -10.53 C:77 13.13 -13.97 C:82 14.16 -13.03 C:83 11.91 -13.28 C:108 13.58 -11.75 C:112 19.87 -10.53 C:142 21.97 -11.73 C:150 20.57 -11.73 1 13 1 2 14 1 3 20 1 4 20 2 5 21 2 6 22 2 7 29 1 30 8 -1 31 9 -2 10 23 2 10 29 1 11 24 2 11 25 1 12 15 1 32 12 -2 13 26 1 14 35 1 15 20 1 16 21 1 16 27 1 17 22 1 17 36 1 18 24 1 33 18 -1 19 32 1 19 33 1 21 23 1 22 25 1 23 34 1 24 26 1 25 28 2 26 27 2 27 28 1 28 34 1 29 35 1 30 31 1 30 32 1 31 33 1 34 36 1 35 36 1', 'C23H24O13', 508.238, 'D', 'ph57_1287_1', 2226, '', '', '1', 1, NULL, NULL),
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(7349, '10-O-Acetylmonotropein', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:5]13[CH:6]=[CH:7][C@:8](O)([CH2:10]O[C:10001]([CH3:10002])=O)[C@@:9]1([H])[C@H:1](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)O[CH:3]=[C:4]3[C:11](=O)O', '[H][C@]13C=C[C@](O)(COC(C)=O)[C@@]1([H])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C3C(=O)O', '[H][C@:39]13[CH:138]=[CH:133][C@:84](O)([CH2:71]O[C:173]([CH3:21])=O)[C@@:47]1([H])[C@H:95](O[C@@H:100]2O[C@H:78]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:75]2O)O[CH:152]=[C:111]3[C:170](=O)O', '32 34 H 13.92 -7.30 H 13.92 -10.71 C:10002 10.99 -14.83 O 13.35 -14.36 O 13.96 -5.42 O 16.50 -16.82 O 16.41 -5.42 O 20.10 -11.83 O 20.13 -14.66 O 17.63 -10.44 O 11.47 -11.12 C:6 12.53 -7.82 C:7 11.68 -8.99 C:3 16.44 -8.28 C:106 17.69 -16.10 C:10 12.81 -11.58 O 11.75 -12.51 O 16.44 -9.74 O 16.46 -14.00 O 15.21 -11.89 C:10001 12.03 -13.90 C:11 15.19 -6.13 C:4 15.19 -7.54 C:103 18.90 -12.55 C:104 18.90 -13.97 C:102 17.65 -11.85 C:105 17.69 -14.68 C:101 16.46 -12.58 C:1 15.19 -10.48 C:5 13.92 -8.28 C:8 12.53 -10.19 C:9 13.92 -9.74 30 1 -1 32 2 -1 3 21 1 4 21 2 5 22 2 6 15 1 7 22 1 24 8 -1 25 9 -2 26 10 -2 31 11 -2 12 13 2 12 30 1 13 31 1 14 18 1 14 23 2 27 15 -1 16 17 1 31 16 -1 17 21 1 18 29 1 19 27 1 19 28 1 28 20 -1 29 20 -1 22 23 1 23 30 1 24 25 1 24 26 1 25 27 1 26 28 1 29 32 1 30 32 1 31 32 1', '32 34 H 13.92 -7.30 H 13.92 -10.71 C 10.99 -14.83 O 13.35 -14.36 O 13.96 -5.42 O 16.50 -16.82 O 16.41 -5.42 O 20.10 -11.83 O 20.13 -14.66 O 17.63 -10.44 O 11.47 -11.12 C 12.53 -7.82 C 11.68 -8.99 C 16.44 -8.28 C 17.69 -16.10 C 12.81 -11.58 O 11.75 -12.51 O 16.44 -9.74 O 16.46 -14.00 O 15.21 -11.89 C 12.03 -13.90 C 15.19 -6.13 C 15.19 -7.54 C 18.90 -12.55 C 18.90 -13.97 C 17.65 -11.85 C 17.69 -14.68 C 16.46 -12.58 C 15.19 -10.48 C 13.92 -8.28 C 12.53 -10.19 C 13.92 -9.74 30 1 -1 32 2 -1 3 21 1 4 21 2 5 22 2 6 15 1 7 22 1 24 8 -1 25 9 -2 26 10 -2 31 11 -2 12 13 2 12 30 1 13 31 1 14 18 1 14 23 2 27 15 -1 16 17 1 31 16 -1 17 21 1 18 29 1 19 27 1 19 28 1 28 20 -1 29 20 -1 22 23 1 23 30 1 24 25 1 24 26 1 25 27 1 26 28 1 29 32 1 30 32 1 31 32 1', '32 34 H 13.92 -7.30 H 13.92 -10.71 C:21 10.99 -14.83 O 13.35 -14.36 O 13.96 -5.42 O 16.50 -16.82 O 16.41 -5.42 O 20.10 -11.83 O 20.13 -14.66 O 17.63 -10.44 O 11.47 -11.12 C:138 12.53 -7.82 C:133 11.68 -8.99 C:152 16.44 -8.28 C:63 17.69 -16.10 C:71 12.81 -11.58 O 11.75 -12.51 O 16.44 -9.74 O 16.46 -14.00 O 15.21 -11.89 C:173 12.03 -13.90 C:170 15.19 -6.13 C:111 15.19 -7.54 C:78 18.90 -12.55 C:71 18.90 -13.97 C:75 17.65 -11.85 C:78 17.69 -14.68 C:100 16.46 -12.58 C:95 15.19 -10.48 C:39 13.92 -8.28 C:84 12.53 -10.19 C:47 13.92 -9.74 30 1 -1 32 2 -1 3 21 1 4 21 2 5 22 2 6 15 1 7 22 1 24 8 -1 25 9 -2 26 10 -2 31 11 -2 12 13 2 12 30 1 13 31 1 14 18 1 14 23 2 27 15 -1 16 17 1 31 16 -1 17 21 1 18 29 1 19 27 1 19 28 1 28 20 -1 29 20 -1 22 23 1 23 30 1 24 25 1 24 26 1 25 27 1 26 28 1 29 32 1 30 32 1 31 32 1', 'C18H24O12', 432.201, 'M', 'ph59_551_4', 1076, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(7365, 'Mammea B/BA ', '6-(3,3-Dimerhylallyl)-8-(3-methylbuteryl)-5,7-dihydroxy-4-n-propylcoumarin', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]1[cH:3][c:2](=O)o[c:9]2[c:8]([C:8001](=O)[CH2:8002][CH:8003]([CH3:8004])[CH3:8005])[c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6004])[CH3:6005])[c:5](O)[c:10]12', 'CCCc1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12', '[CH3:14][CH2:23][CH2:39][c:159]1[cH:110][c:159](=O)o[c:165]2[c:105]([C:206](=O)[CH2:54][CH:26]([CH3:23])[CH3:23])[c:156](O)[c:102]([CH2:22][CH:120]=[C:138]([CH3:18])[CH3:26])[c:159](O)[c:110]12', '27 28 C:103 19.80 -16.43 C:6004 11.31 -14.31 C:6005 10.09 -12.23 C:8004 16.15 -5.88 C:8005 13.75 -5.88 O 17.38 -8.01 O 21.02 -10.11 O 13.75 -10.12 O 16.15 -14.31 C:6002 12.52 -12.23 C:3 19.80 -12.23 C:102 19.80 -15.01 C:6001 13.75 -12.91 C:101 18.59 -14.31 C:8002 14.95 -8.00 O 18.59 -10.11 C:6003 11.31 -12.91 C:8001 16.15 -8.70 C:7 14.95 -10.81 C:5 16.15 -12.91 C:4 18.59 -12.91 C:6 14.95 -12.23 C:8 16.15 -10.11 C:2 19.80 -10.81 C:9 17.38 -10.81 C:10 17.38 -12.23 C:8003 14.95 -6.58 1 12 1 2 17 1 3 17 1 4 27 1 5 27 1 6 18 2 7 24 2 8 19 1 9 20 1 10 13 1 10 17 2 11 21 2 11 24 1 12 14 1 13 22 1 14 21 1 15 18 1 15 27 1 16 24 1 16 25 1 18 23 1 19 22 1 19 23 2 20 22 2 20 26 1 21 26 1 23 25 1 25 26 2', '27 28 C 19.80 -16.43 C 11.31 -14.31 C 10.09 -12.23 C 16.15 -5.88 C 13.75 -5.88 O 17.38 -8.01 O 21.02 -10.11 O 13.75 -10.12 O 16.15 -14.31 C 12.52 -12.23 C 19.80 -12.23 C 19.80 -15.01 C 13.75 -12.91 C 18.59 -14.31 C 14.95 -8.00 O 18.59 -10.11 C 11.31 -12.91 C 16.15 -8.70 C 14.95 -10.81 C 16.15 -12.91 C 18.59 -12.91 C 14.95 -12.23 C 16.15 -10.11 C 19.80 -10.81 C 17.38 -10.81 C 17.38 -12.23 C 14.95 -6.58 1 12 1 2 17 1 3 17 1 4 27 1 5 27 1 6 18 2 7 24 2 8 19 1 9 20 1 10 13 1 10 17 2 11 21 2 11 24 1 12 14 1 13 22 1 14 21 1 15 18 1 15 27 1 16 24 1 16 25 1 18 23 1 19 22 1 19 23 2 20 22 2 20 26 1 21 26 1 23 25 1 25 26 2', '27 28 C:14 19.80 -16.43 C:18 11.31 -14.31 C:26 10.09 -12.23 C:23 16.15 -5.88 C:23 13.75 -5.88 O 17.38 -8.01 O 21.02 -10.11 O 13.75 -10.12 O 16.15 -14.31 C:120 12.52 -12.23 C:110 19.80 -12.23 C:23 19.80 -15.01 C:22 13.75 -12.91 C:39 18.59 -14.31 C:54 14.95 -8.00 O 18.59 -10.11 C:138 11.31 -12.91 C:206 16.15 -8.70 C:156 14.95 -10.81 C:159 16.15 -12.91 C:159 18.59 -12.91 C:102 14.95 -12.23 C:105 16.15 -10.11 C:159 19.80 -10.81 C:165 17.38 -10.81 C:110 17.38 -12.23 C:26 14.95 -6.58 1 12 1 2 17 1 3 17 1 4 27 1 5 27 1 6 18 2 7 24 2 8 19 1 9 20 1 10 13 1 10 17 2 11 21 2 11 24 1 12 14 1 13 22 1 14 21 1 15 18 1 15 27 1 16 24 1 16 25 1 18 23 1 19 22 1 19 23 2 20 22 2 20 26 1 21 26 1 23 25 1 25 26 2', 'C22H28O5', 372.232, 'C', 'ph17_1783_2a', 428, '', '', '2', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(7366, 'Mammea B/BB', '6-(3,3-Dimethylallyl)-8-(2-methylbuteryl)-5.7-dihydroxy-4-n-propylcoumarin', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]1[cH:3][c:2](=O)o[c:9]2[c:8]([C:8001](=O)[CH:8002]([CH3:8201])[CH2:8003][CH3:8004])[c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6004])[CH3:6005])[c:5](O)[c:10]12', 'CCCc1cc(=O)oc2c(C(=O)C(C)CC)c(O)c(CC=C(C)C)c(O)c12', '[CH3:14][CH2:23][CH2:39][c:159]1[cH:110][c:159](=O)o[c:165]2[c:104]([C:211](=O)[CH:47]([CH3:17])[CH2:27][CH3:12])[c:156](O)[c:102]([CH2:22][CH:120]=[C:138]([CH3:18])[CH3:26])[c:159](O)[c:110]12', '27 28 C:103 19.80 -16.43 C:8004 13.75 -5.87 C:6004 11.32 -14.31 C:6005 10.10 -12.23 C:8201 13.75 -8.73 O 17.38 -8.01 O 21.02 -10.12 O 13.75 -10.13 O 16.15 -14.31 C:6002 12.52 -12.23 C:3 19.80 -12.23 C:102 19.80 -15.01 C:8003 14.95 -6.59 C:6001 13.75 -12.91 C:101 18.59 -14.31 O 18.59 -10.12 C:6003 11.32 -12.91 C:8001 16.15 -8.73 C:7 14.95 -10.82 C:5 16.15 -12.91 C:4 18.59 -12.91 C:6 14.95 -12.23 C:8 16.15 -10.12 C:2 19.80 -10.82 C:9 17.38 -10.82 C:10 17.38 -12.23 C:8002 14.95 -8.01 1 12 1 2 13 1 3 17 1 4 17 1 5 27 1 6 18 2 7 24 2 8 19 1 9 20 1 10 14 1 10 17 2 11 21 2 11 24 1 12 15 1 13 27 1 14 22 1 15 21 1 16 24 1 16 25 1 18 23 1 18 27 1 19 22 1 19 23 2 20 22 2 20 26 1 21 26 1 23 25 1 25 26 2', '27 28 C 19.80 -16.43 C 13.75 -5.87 C 11.32 -14.31 C 10.10 -12.23 C 13.75 -8.73 O 17.38 -8.01 O 21.02 -10.12 O 13.75 -10.13 O 16.15 -14.31 C 12.52 -12.23 C 19.80 -12.23 C 19.80 -15.01 C 14.95 -6.59 C 13.75 -12.91 C 18.59 -14.31 O 18.59 -10.12 C 11.32 -12.91 C 16.15 -8.73 C 14.95 -10.82 C 16.15 -12.91 C 18.59 -12.91 C 14.95 -12.23 C 16.15 -10.12 C 19.80 -10.82 C 17.38 -10.82 C 17.38 -12.23 C 14.95 -8.01 1 12 1 2 13 1 3 17 1 4 17 1 5 27 1 6 18 2 7 24 2 8 19 1 9 20 1 10 14 1 10 17 2 11 21 2 11 24 1 12 15 1 13 27 1 14 22 1 15 21 1 16 24 1 16 25 1 18 23 1 18 27 1 19 22 1 19 23 2 20 22 2 20 26 1 21 26 1 23 25 1 25 26 2', '27 28 C:14 19.80 -16.43 C:12 13.75 -5.87 C:18 11.32 -14.31 C:26 10.10 -12.23 C:17 13.75 -8.73 O 17.38 -8.01 O 21.02 -10.12 O 13.75 -10.13 O 16.15 -14.31 C:120 12.52 -12.23 C:110 19.80 -12.23 C:23 19.80 -15.01 C:27 14.95 -6.59 C:22 13.75 -12.91 C:39 18.59 -14.31 O 18.59 -10.12 C:138 11.32 -12.91 C:211 16.15 -8.73 C:156 14.95 -10.82 C:159 16.15 -12.91 C:159 18.59 -12.91 C:102 14.95 -12.23 C:104 16.15 -10.12 C:159 19.80 -10.82 C:165 17.38 -10.82 C:110 17.38 -12.23 C:47 14.95 -8.01 1 12 1 2 13 1 3 17 1 4 17 1 5 27 1 6 18 2 7 24 2 8 19 1 9 20 1 10 14 1 10 17 2 11 21 2 11 24 1 12 15 1 13 27 1 14 22 1 15 21 1 16 24 1 16 25 1 18 23 1 18 27 1 19 22 1 19 23 2 20 22 2 20 26 1 21 26 1 23 25 1 25 26 2', 'C22H28O5', 372.232, 'C', 'ph17_1783_2c', 428, '', '', '2', 1, NULL, NULL),
(7367, '', 'Dihydrocoumarin', 'Chromans', 'Coumarins', 'Dihydrocoumarins', 'O=[C:2]2[CH2:3][CH2:4][c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1O2', 'O=C2CCc1ccccc1O2', 'O=[C:177]2[CH2:35][CH2:25][c:127]1[cH:128][cH:120][cH:130][cH:117][c:154]1O2', '11 12 O 18.61 -9.75 C:6 12.55 -11.85 C:7 12.55 -10.45 C:5 13.77 -12.55 C:8 13.77 -9.75 C:3 17.40 -11.85 C:4 16.19 -12.55 O 16.19 -9.75 C:2 17.40 -10.45 C:10 14.98 -11.85 C:9 14.98 -10.45 1 9 2 2 3 2 2 4 1 3 5 1 4 10 2 5 11 2 6 7 1 6 9 1 7 10 1 8 9 1 8 11 1 10 11 1', '11 12 O 18.61 -9.75 C 12.55 -11.85 C 12.55 -10.45 C 13.77 -12.55 C 13.77 -9.75 C 17.40 -11.85 C 16.19 -12.55 O 16.19 -9.75 C 17.40 -10.45 C 14.98 -11.85 C 14.98 -10.45 1 9 2 2 3 2 2 4 1 3 5 1 4 10 2 5 11 2 6 7 1 6 9 1 7 10 1 8 9 1 8 11 1 10 11 1', '11 12 O 18.61 -9.75 C:120 12.55 -11.85 C:130 12.55 -10.45 C:128 13.77 -12.55 C:117 13.77 -9.75 C:35 17.40 -11.85 C:25 16.19 -12.55 O 16.19 -9.75 C:177 17.40 -10.45 C:127 14.98 -11.85 C:154 14.98 -10.45 1 9 2 2 3 2 2 4 1 3 5 1 4 10 2 5 11 2 6 7 1 6 9 1 7 10 1 8 9 1 8 11 1 10 11 1', 'C9H8O2', 148.095, 'C', 'ph17_1783_6', 428, '', '', '2', 1, NULL, NULL),
(7368, '', '5,7-Dihydroxy-4-methyldihydrocoumarin ', 'Chromans', 'Coumarins', 'Dihydrocoumarins', '[CH3:101][CH:4]2[CH2:3][C:2](=O)O[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]12', 'CC2CC(=O)Oc1cc(O)cc(O)c12', '[CH3:20][CH:25]2[CH2:37][C:169](=O)O[c:158]1[cH:96][c:156](O)[cH:99][c:154](O)[c:107]12', '14 15 C:101 16.81 -13.22 O 19.23 -9.02 O 11.96 -9.02 O 14.40 -13.22 C:6 13.17 -11.12 C:8 14.39 -9.02 C:3 18.02 -11.12 O 16.81 -9.02 C:2 18.02 -9.72 C:7 13.17 -9.72 C:5 14.39 -11.82 C:9 15.60 -9.72 C:10 15.60 -11.12 C:4 16.81 -11.82 1 14 1 2 9 2 3 10 1 4 11 1 5 10 2 5 11 1 6 10 1 6 12 2 7 9 1 7 14 1 8 9 1 8 12 1 11 13 2 12 13 1 13 14 1', '14 15 C 16.81 -13.22 O 19.23 -9.02 O 11.96 -9.02 O 14.40 -13.22 C 13.17 -11.12 C 14.39 -9.02 C 18.02 -11.12 O 16.81 -9.02 C 18.02 -9.72 C 13.17 -9.72 C 14.39 -11.82 C 15.60 -9.72 C 15.60 -11.12 C 16.81 -11.82 1 14 1 2 9 2 3 10 1 4 11 1 5 10 2 5 11 1 6 10 1 6 12 2 7 9 1 7 14 1 8 9 1 8 12 1 11 13 2 12 13 1 13 14 1', '14 15 C:20 16.81 -13.22 O 19.23 -9.02 O 11.96 -9.02 O 14.40 -13.22 C:99 13.17 -11.12 C:96 14.39 -9.02 C:37 18.02 -11.12 O 16.81 -9.02 C:169 18.02 -9.72 C:156 13.17 -9.72 C:154 14.39 -11.82 C:158 15.60 -9.72 C:107 15.60 -11.12 C:25 16.81 -11.82 1 14 1 2 9 2 3 10 1 4 11 1 5 10 2 5 11 1 6 10 1 6 12 2 7 9 1 7 14 1 8 9 1 8 12 1 11 13 2 12 13 1 13 14 1', 'C10H10O4', 194.105, 'C', 'ph17_1783_7', 428, '', '', '2', 1, NULL, NULL),
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(7381, 'Mesuagin (Mammea A/AD cyclo D)', '5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-2H-pyrano[2,3-h]chromen-2-one', 'Flavonoids', 'Neoflavonoids', '', '[CH3:6004][CH:6002]([CH3:6003])[C:6001](=O)[c:6]4[c:5](O)[c:10]2[c:4]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[cH:3][c:2](=O)o[c:9]2[c:8]3[CH:8001]=[CH:8002][C:8003]([CH3:8004])([CH3:8005])O[c:7]34', 'CC(C)C(=O)c4c(O)c2c(c1ccccc1)cc(=O)oc2c3C=CC(C)(C)Oc34', '[CH3:19][CH:40]([CH3:19])[C:212](=O)[c:107]4[c:164](O)[c:102]2[c:156]([c:140]1[cH:128][cH:129][cH:128][cH:129][cH:128]1)[cH:112][c:158](=O)o[c:158]2[c:101]3[CH:115]=[CH:127][C:80]([CH3:28])([CH3:28])O[c:155]34', '29 32 C:6004 11.91 -9.71 C:6003 10.70 -11.81 C:8004 11.78 -8.00 C:8005 12.76 -6.29 O 13.14 -13.21 O 20.43 -9.01 O 15.54 -13.21 C:8001 15.54 -7.62 C:8002 14.34 -6.92 C:104 17.99 -16.02 C:105 16.78 -15.32 C:103 19.20 -15.32 C:106 16.78 -13.91 C:102 19.20 -13.91 C:3 19.20 -11.11 O 13.14 -9.02 O 17.99 -9.01 C:6001 13.14 -11.81 C:101 17.99 -13.21 C:5 15.54 -11.81 C:8 15.54 -9.01 C:7 14.34 -9.71 C:4 17.99 -11.81 C:6 14.34 -11.11 C:2 19.20 -9.71 C:9 16.78 -9.71 C:10 16.78 -11.11 C:6002 11.91 -11.11 C:8003 13.14 -7.63 1 28 1 2 28 1 3 29 1 4 29 1 5 18 2 6 25 2 7 20 1 8 9 2 8 21 1 9 29 1 10 11 2 10 12 1 11 13 1 12 14 2 13 19 2 14 19 1 15 23 2 15 25 1 16 22 1 16 29 1 17 25 1 17 26 1 18 24 1 18 28 1 19 23 1 20 24 2 20 27 1 21 22 2 21 26 1 22 24 1 23 27 1 26 27 2', '29 32 C 11.91 -9.71 C 10.70 -11.81 C 11.78 -8.00 C 12.76 -6.29 O 13.14 -13.21 O 20.43 -9.01 O 15.54 -13.21 C 15.54 -7.62 C 14.34 -6.92 C 17.99 -16.02 C 16.78 -15.32 C 19.20 -15.32 C 16.78 -13.91 C 19.20 -13.91 C 19.20 -11.11 O 13.14 -9.02 O 17.99 -9.01 C 13.14 -11.81 C 17.99 -13.21 C 15.54 -11.81 C 15.54 -9.01 C 14.34 -9.71 C 17.99 -11.81 C 14.34 -11.11 C 19.20 -9.71 C 16.78 -9.71 C 16.78 -11.11 C 11.91 -11.11 C 13.14 -7.63 1 28 1 2 28 1 3 29 1 4 29 1 5 18 2 6 25 2 7 20 1 8 9 2 8 21 1 9 29 1 10 11 2 10 12 1 11 13 1 12 14 2 13 19 2 14 19 1 15 23 2 15 25 1 16 22 1 16 29 1 17 25 1 17 26 1 18 24 1 18 28 1 19 23 1 20 24 2 20 27 1 21 22 2 21 26 1 22 24 1 23 27 1 26 27 2', '29 32 C:19 11.91 -9.71 C:19 10.70 -11.81 C:28 11.78 -8.00 C:28 12.76 -6.29 O 13.14 -13.21 O 20.43 -9.01 O 15.54 -13.21 C:115 15.54 -7.62 C:127 14.34 -6.92 C:128 17.99 -16.02 C:129 16.78 -15.32 C:129 19.20 -15.32 C:128 16.78 -13.91 C:128 19.20 -13.91 C:112 19.20 -11.11 O 13.14 -9.02 O 17.99 -9.01 C:212 13.14 -11.81 C:140 17.99 -13.21 C:164 15.54 -11.81 C:101 15.54 -9.01 C:155 14.34 -9.71 C:156 17.99 -11.81 C:107 14.34 -11.11 C:158 19.20 -9.71 C:158 16.78 -9.71 C:102 16.78 -11.11 C:40 11.91 -11.11 C:80 13.14 -7.63 1 28 1 2 28 1 3 29 1 4 29 1 5 18 2 6 25 2 7 20 1 8 9 2 8 21 1 9 29 1 10 11 2 10 12 1 11 13 1 12 14 2 13 19 2 14 19 1 15 23 2 15 25 1 16 22 1 16 29 1 17 25 1 17 26 1 18 24 1 18 28 1 19 23 1 20 24 2 20 27 1 21 22 2 21 26 1 22 24 1 23 27 1 26 27 2', 'C24H22O5', 390.254, 'A', 'ph65_2867_8', 2364, '', '', '1', 1, NULL, NULL),
(7382, 'Mammeigin (Mammea A/AB cyclo D)', '5-Hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenyl-2H-pyrano[2,3-h]chromen-2-one', 'Flavonoids', 'Neoflavonoids', '', '[CH3:6004][CH2:6003][CH:6002]([CH3:6201])[C:6001](=O)[c:6]4[c:5](O)[c:10]2[c:4]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[cH:3][c:2](=O)o[c:9]2[c:8]3[CH:8001]=[CH:8002][C:8003]([CH3:8004])([CH3:8005])O[c:7]34', 'CCC(C)C(=O)c4c(O)c2c(c1ccccc1)cc(=O)oc2c3C=CC(C)(C)Oc34', '[CH3:11][CH2:27][CH:46]([CH3:16])[C:212](=O)[c:107]4[c:164](O)[c:102]2[c:156]([c:140]1[cH:128][cH:129][cH:128][cH:129][cH:128]1)[cH:112][c:158](=O)o[c:158]2[c:101]3[CH:115]=[CH:127][C:80]([CH3:28])([CH3:28])O[c:155]34', '30 33 C:6004 10.11 -11.11 C:6201 12.53 -9.71 C:8004 12.40 -8.00 C:8005 13.38 -6.29 O 13.76 -13.21 O 21.05 -9.01 O 16.16 -13.21 C:8001 16.16 -7.62 C:8002 14.96 -6.92 C:104 18.61 -16.02 C:105 17.40 -15.32 C:103 19.82 -15.32 C:106 17.40 -13.91 C:102 19.82 -13.91 C:3 19.82 -11.11 C:6003 11.32 -11.81 O 13.76 -9.02 O 18.61 -9.01 C:6001 13.76 -11.81 C:101 18.61 -13.21 C:5 16.16 -11.81 C:8 16.16 -9.01 C:4 18.61 -11.81 C:7 14.96 -9.71 C:6 14.96 -11.11 C:2 19.82 -9.71 C:9 17.40 -9.71 C:10 17.40 -11.11 C:6002 12.53 -11.11 C:8003 13.76 -7.63 1 16 1 2 29 1 3 30 1 4 30 1 5 19 2 6 26 2 7 21 1 8 9 2 8 22 1 9 30 1 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 23 2 15 26 1 16 29 1 17 24 1 17 30 1 18 26 1 18 27 1 19 25 1 19 29 1 20 23 1 21 25 2 21 28 1 22 24 2 22 27 1 23 28 1 24 25 1 27 28 2', '30 33 C 10.11 -11.11 C 12.53 -9.71 C 12.40 -8.00 C 13.38 -6.29 O 13.76 -13.21 O 21.05 -9.01 O 16.16 -13.21 C 16.16 -7.62 C 14.96 -6.92 C 18.61 -16.02 C 17.40 -15.32 C 19.82 -15.32 C 17.40 -13.91 C 19.82 -13.91 C 19.82 -11.11 C 11.32 -11.81 O 13.76 -9.02 O 18.61 -9.01 C 13.76 -11.81 C 18.61 -13.21 C 16.16 -11.81 C 16.16 -9.01 C 18.61 -11.81 C 14.96 -9.71 C 14.96 -11.11 C 19.82 -9.71 C 17.40 -9.71 C 17.40 -11.11 C 12.53 -11.11 C 13.76 -7.63 1 16 1 2 29 1 3 30 1 4 30 1 5 19 2 6 26 2 7 21 1 8 9 2 8 22 1 9 30 1 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 23 2 15 26 1 16 29 1 17 24 1 17 30 1 18 26 1 18 27 1 19 25 1 19 29 1 20 23 1 21 25 2 21 28 1 22 24 2 22 27 1 23 28 1 24 25 1 27 28 2', '30 33 C:11 10.11 -11.11 C:16 12.53 -9.71 C:28 12.40 -8.00 C:28 13.38 -6.29 O 13.76 -13.21 O 21.05 -9.01 O 16.16 -13.21 C:115 16.16 -7.62 C:127 14.96 -6.92 C:128 18.61 -16.02 C:129 17.40 -15.32 C:129 19.82 -15.32 C:128 17.40 -13.91 C:128 19.82 -13.91 C:112 19.82 -11.11 C:27 11.32 -11.81 O 13.76 -9.02 O 18.61 -9.01 C:212 13.76 -11.81 C:140 18.61 -13.21 C:164 16.16 -11.81 C:101 16.16 -9.01 C:156 18.61 -11.81 C:155 14.96 -9.71 C:107 14.96 -11.11 C:158 19.82 -9.71 C:158 17.40 -9.71 C:102 17.40 -11.11 C:46 12.53 -11.11 C:80 13.76 -7.63 1 16 1 2 29 1 3 30 1 4 30 1 5 19 2 6 26 2 7 21 1 8 9 2 8 22 1 9 30 1 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 23 2 15 26 1 16 29 1 17 24 1 17 30 1 18 26 1 18 27 1 19 25 1 19 29 1 20 23 1 21 25 2 21 28 1 22 24 2 22 27 1 23 28 1 24 25 1 27 28 2', 'C25H24O5', 404.264, 'A', 'ph65_2867_8a', 2364, '', '', '1', 1, NULL, NULL),
(7383, 'Mammea A/AA cyclo D   ', '5-Hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenyl-2H-pyrano[2,3-h]chromen-2-one', 'Flavonoids', 'Neoflavonoids', '', '[CH3:6004][CH:6003]([CH3:6005])[CH2:6002][C:6001](=O)[c:6]4[c:5](O)[c:10]2[c:4]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[cH:3][c:2](=O)o[c:9]2[c:8]3[CH:8001]=[CH:8002][C:8003]([CH3:8005])([CH3:8004])O[c:7]34', 'CC(C)CC(=O)c4c(O)c2c(c1ccccc1)cc(=O)oc2c3C=CC(C)(C)Oc34', '[CH3:22][CH:25]([CH3:22])[CH2:53][C:207](=O)[c:107]4[c:164](O)[c:102]2[c:156]([c:140]1[cH:128][cH:129][cH:128][cH:129][cH:128]1)[cH:112][c:158](=O)o[c:158]2[c:101]3[CH:115]=[CH:127][C:80]([CH3:28])([CH3:28])O[c:155]34', '30 33 C:6004 10.11 -11.11 C:6005 11.32 -13.21 C:8005 13.38 -6.29 C:8004 12.40 -8.00 O 13.76 -13.21 O 21.05 -9.01 O 16.16 -13.21 C:8001 16.16 -7.62 C:8002 14.96 -6.92 C:104 18.61 -16.02 C:103 19.82 -15.32 C:105 17.40 -15.32 C:102 19.82 -13.91 C:106 17.40 -13.91 C:3 19.82 -11.11 C:6002 12.53 -11.11 O 13.76 -9.02 O 18.61 -9.01 C:6001 13.76 -11.81 C:101 18.61 -13.21 C:5 16.16 -11.81 C:8 16.16 -9.01 C:4 18.61 -11.81 C:7 14.96 -9.71 C:6 14.96 -11.11 C:2 19.82 -9.71 C:9 17.40 -9.71 C:10 17.40 -11.11 C:6003 11.32 -11.81 C:8003 13.76 -7.63 1 29 1 2 29 1 3 30 1 4 30 1 5 19 2 6 26 2 7 21 1 8 9 2 8 22 1 9 30 1 10 11 1 10 12 2 11 13 2 12 14 1 13 20 1 14 20 2 15 23 2 15 26 1 16 19 1 16 29 1 17 24 1 17 30 1 18 26 1 18 27 1 19 25 1 20 23 1 21 25 2 21 28 1 22 24 2 22 27 1 23 28 1 24 25 1 27 28 2', '30 33 C 10.11 -11.11 C 11.32 -13.21 C 13.38 -6.29 C 12.40 -8.00 O 13.76 -13.21 O 21.05 -9.01 O 16.16 -13.21 C 16.16 -7.62 C 14.96 -6.92 C 18.61 -16.02 C 19.82 -15.32 C 17.40 -15.32 C 19.82 -13.91 C 17.40 -13.91 C 19.82 -11.11 C 12.53 -11.11 O 13.76 -9.02 O 18.61 -9.01 C 13.76 -11.81 C 18.61 -13.21 C 16.16 -11.81 C 16.16 -9.01 C 18.61 -11.81 C 14.96 -9.71 C 14.96 -11.11 C 19.82 -9.71 C 17.40 -9.71 C 17.40 -11.11 C 11.32 -11.81 C 13.76 -7.63 1 29 1 2 29 1 3 30 1 4 30 1 5 19 2 6 26 2 7 21 1 8 9 2 8 22 1 9 30 1 10 11 1 10 12 2 11 13 2 12 14 1 13 20 1 14 20 2 15 23 2 15 26 1 16 19 1 16 29 1 17 24 1 17 30 1 18 26 1 18 27 1 19 25 1 20 23 1 21 25 2 21 28 1 22 24 2 22 27 1 23 28 1 24 25 1 27 28 2', '30 33 C:22 10.11 -11.11 C:22 11.32 -13.21 C:28 13.38 -6.29 C:28 12.40 -8.00 O 13.76 -13.21 O 21.05 -9.01 O 16.16 -13.21 C:115 16.16 -7.62 C:127 14.96 -6.92 C:128 18.61 -16.02 C:129 19.82 -15.32 C:129 17.40 -15.32 C:128 19.82 -13.91 C:128 17.40 -13.91 C:112 19.82 -11.11 C:53 12.53 -11.11 O 13.76 -9.02 O 18.61 -9.01 C:207 13.76 -11.81 C:140 18.61 -13.21 C:164 16.16 -11.81 C:101 16.16 -9.01 C:156 18.61 -11.81 C:155 14.96 -9.71 C:107 14.96 -11.11 C:158 19.82 -9.71 C:158 17.40 -9.71 C:102 17.40 -11.11 C:25 11.32 -11.81 C:80 13.76 -7.63 1 29 1 2 29 1 3 30 1 4 30 1 5 19 2 6 26 2 7 21 1 8 9 2 8 22 1 9 30 1 10 11 1 10 12 2 11 13 2 12 14 1 13 20 1 14 20 2 15 23 2 15 26 1 16 19 1 16 29 1 17 24 1 17 30 1 18 26 1 18 27 1 19 25 1 20 23 1 21 25 2 21 28 1 22 24 2 22 27 1 23 28 1 24 25 1 27 28 2', 'C25H24O5', 404.264, 'A', 'ph65_2867_8b', 2364, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(7384, '', '5-Hydroxy-2,2-dimethyl-6-(2-methylbutanoyl)-10-phenyl-2H-pyrano[2,3-f]chromen-8-one', 'Flavonoids', 'Neoflavonoids', '', '[CH3:8004][CH2:8003][CH:8002]([CH3:8201])[C:8001](=O)[c:8]3[c:7](O)[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]1[c:10]4[c:4]([c:101]2[cH:106][cH:105][cH:104][cH:103][cH:102]2)[cH:3][c:2](=O)o[c:9]34', 'CCC(C)C(=O)c3c(O)c1C=CC(C)(C)Oc1c4c(c2ccccc2)cc(=O)oc34', '[CH3:12][CH2:27][CH:47]([CH3:17])[C:210](=O)[c:104]3[c:164](O)[c:106]1[CH:115]=[CH:127][C:79]([CH3:27])([CH3:27])O[c:156]1[c:102]4[c:157]([c:140]2[cH:127][cH:128][cH:128][cH:128][cH:127]2)[cH:112][c:159](=O)o[c:156]34', '30 33 C:8004 16.76 -5.53 C:8201 16.77 -8.32 C:6005 12.18 -15.65 C:6004 14.17 -15.56 O 13.14 -7.61 O 19.20 -9.75 O 11.90 -9.78 C:6001 11.90 -12.53 C:6002 11.90 -13.93 C:104 16.76 -16.75 C:105 15.55 -16.04 C:103 17.97 -16.04 C:106 15.55 -14.62 C:102 17.97 -14.62 C:3 17.97 -11.84 C:8003 15.55 -6.23 O 14.31 -13.93 O 16.76 -9.75 C:8001 14.31 -8.33 C:101 16.76 -13.93 C:7 13.14 -10.45 C:6 13.14 -11.84 C:4 16.76 -12.53 C:5 14.31 -12.53 C:8 14.31 -9.75 C:2 17.97 -10.45 C:9 15.55 -10.45 C:10 15.55 -11.84 C:8002 15.55 -7.63 C:6003 13.14 -14.61 1 16 1 2 29 1 3 30 1 4 30 1 5 19 2 6 26 2 7 21 1 8 9 2 8 22 1 9 30 1 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 23 2 15 26 1 16 29 1 17 24 1 17 30 1 18 26 1 18 27 1 19 25 1 19 29 1 20 23 1 21 22 1 21 25 2 22 24 2 23 28 1 24 28 1 25 27 1 27 28 2', '30 33 C 16.76 -5.53 C 16.77 -8.32 C 12.18 -15.65 C 14.17 -15.56 O 13.14 -7.61 O 19.20 -9.75 O 11.90 -9.78 C 11.90 -12.53 C 11.90 -13.93 C 16.76 -16.75 C 15.55 -16.04 C 17.97 -16.04 C 15.55 -14.62 C 17.97 -14.62 C 17.97 -11.84 C 15.55 -6.23 O 14.31 -13.93 O 16.76 -9.75 C 14.31 -8.33 C 16.76 -13.93 C 13.14 -10.45 C 13.14 -11.84 C 16.76 -12.53 C 14.31 -12.53 C 14.31 -9.75 C 17.97 -10.45 C 15.55 -10.45 C 15.55 -11.84 C 15.55 -7.63 C 13.14 -14.61 1 16 1 2 29 1 3 30 1 4 30 1 5 19 2 6 26 2 7 21 1 8 9 2 8 22 1 9 30 1 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 23 2 15 26 1 16 29 1 17 24 1 17 30 1 18 26 1 18 27 1 19 25 1 19 29 1 20 23 1 21 22 1 21 25 2 22 24 2 23 28 1 24 28 1 25 27 1 27 28 2', '30 33 C:12 16.76 -5.53 C:17 16.77 -8.32 C:27 12.18 -15.65 C:27 14.17 -15.56 O 13.14 -7.61 O 19.20 -9.75 O 11.90 -9.78 C:115 11.90 -12.53 C:127 11.90 -13.93 C:128 16.76 -16.75 C:128 15.55 -16.04 C:128 17.97 -16.04 C:127 15.55 -14.62 C:127 17.97 -14.62 C:112 17.97 -11.84 C:27 15.55 -6.23 O 14.31 -13.93 O 16.76 -9.75 C:210 14.31 -8.33 C:140 16.76 -13.93 C:164 13.14 -10.45 C:106 13.14 -11.84 C:157 16.76 -12.53 C:156 14.31 -12.53 C:104 14.31 -9.75 C:159 17.97 -10.45 C:156 15.55 -10.45 C:102 15.55 -11.84 C:47 15.55 -7.63 C:79 13.14 -14.61 1 16 1 2 29 1 3 30 1 4 30 1 5 19 2 6 26 2 7 21 1 8 9 2 8 22 1 9 30 1 10 11 2 10 12 1 11 13 1 12 14 2 13 20 2 14 20 1 15 23 2 15 26 1 16 29 1 17 24 1 17 30 1 18 26 1 18 27 1 19 25 1 19 29 1 20 23 1 21 22 1 21 25 2 22 24 2 23 28 1 24 28 1 25 27 1 27 28 2', 'C25H24O5', 404.264, 'C', 'ph65_2867_3b', 2364, '', '', '1', 1, NULL, NULL),
(7385, '', '3,4-Dihydro-5-hydroxy-2,2-dimethylÇƒÏ6-(2-methylbutanoyl)-4-oxo-10-phenyl-2H-pyrano[2,3-f]chromen-8-one', 'Flavonoids', 'Neoflavonoids', '', '[CH3:8004][CH2:8003][CH:8002]([CH3:8201])[C:8001](=O)[c:8]3[c:7](O)[c:6]1[C:6001](=O)[CH2:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]1[c:10]4[c:4]([c:101]2[cH:106][cH:105][cH:104][cH:103][cH:102]2)[cH:3][c:2](=O)o[c:9]34', 'CCC(C)C(=O)c3c(O)c1C(=O)CC(C)(C)Oc1c4c(c2ccccc2)cc(=O)oc34', '[CH3:12][CH2:26][CH:49]([CH3:15])[C:205](=O)[c:104]3[c:162](O)[c:112]1[C:197](=O)[CH2:48][C:81]([CH3:26])([CH3:26])O[c:155]1[c:102]4[c:160]([c:140]2[cH:127][cH:128][cH:129][cH:128][cH:127]2)[cH:114][c:159](=O)o[c:155]34', '31 34 C:8004 17.38 -5.53 C:8201 17.39 -8.32 C:6005 12.80 -15.65 C:6004 14.79 -15.56 O 11.31 -11.84 O 13.76 -7.61 O 19.82 -9.75 O 12.52 -9.78 C:104 17.38 -16.75 C:105 16.17 -16.04 C:103 18.59 -16.04 C:106 16.17 -14.62 C:102 18.59 -14.62 C:3 18.59 -11.84 C:8003 16.17 -6.23 C:6002 12.52 -13.93 O 14.93 -13.93 O 17.38 -9.75 C:6001 12.52 -12.53 C:8001 14.93 -8.33 C:101 17.38 -13.93 C:7 13.76 -10.45 C:4 17.38 -12.53 C:5 14.93 -12.53 C:6 13.76 -11.84 C:8 14.93 -9.75 C:2 18.59 -10.45 C:9 16.17 -10.45 C:10 16.17 -11.84 C:8002 16.17 -7.63 C:6003 13.76 -14.61 1 15 1 2 30 1 3 31 1 4 31 1 5 19 2 6 20 2 7 27 2 8 22 1 9 10 2 9 11 1 10 12 1 11 13 2 12 21 2 13 21 1 14 23 2 14 27 1 15 30 1 16 19 1 16 31 1 17 24 1 17 31 1 18 27 1 18 28 1 19 25 1 20 26 1 20 30 1 21 23 1 22 25 1 22 26 2 23 29 1 24 25 2 24 29 1 26 28 1 28 29 2', '31 34 C 17.38 -5.53 C 17.39 -8.32 C 12.80 -15.65 C 14.79 -15.56 O 11.31 -11.84 O 13.76 -7.61 O 19.82 -9.75 O 12.52 -9.78 C 17.38 -16.75 C 16.17 -16.04 C 18.59 -16.04 C 16.17 -14.62 C 18.59 -14.62 C 18.59 -11.84 C 16.17 -6.23 C 12.52 -13.93 O 14.93 -13.93 O 17.38 -9.75 C 12.52 -12.53 C 14.93 -8.33 C 17.38 -13.93 C 13.76 -10.45 C 17.38 -12.53 C 14.93 -12.53 C 13.76 -11.84 C 14.93 -9.75 C 18.59 -10.45 C 16.17 -10.45 C 16.17 -11.84 C 16.17 -7.63 C 13.76 -14.61 1 15 1 2 30 1 3 31 1 4 31 1 5 19 2 6 20 2 7 27 2 8 22 1 9 10 2 9 11 1 10 12 1 11 13 2 12 21 2 13 21 1 14 23 2 14 27 1 15 30 1 16 19 1 16 31 1 17 24 1 17 31 1 18 27 1 18 28 1 19 25 1 20 26 1 20 30 1 21 23 1 22 25 1 22 26 2 23 29 1 24 25 2 24 29 1 26 28 1 28 29 2', '31 34 C:12 17.38 -5.53 C:15 17.39 -8.32 C:26 12.80 -15.65 C:26 14.79 -15.56 O 11.31 -11.84 O 13.76 -7.61 O 19.82 -9.75 O 12.52 -9.78 C:129 17.38 -16.75 C:128 16.17 -16.04 C:128 18.59 -16.04 C:127 16.17 -14.62 C:127 18.59 -14.62 C:114 18.59 -11.84 C:26 16.17 -6.23 C:48 12.52 -13.93 O 14.93 -13.93 O 17.38 -9.75 C:197 12.52 -12.53 C:205 14.93 -8.33 C:140 17.38 -13.93 C:162 13.76 -10.45 C:160 17.38 -12.53 C:155 14.93 -12.53 C:112 13.76 -11.84 C:104 14.93 -9.75 C:159 18.59 -10.45 C:155 16.17 -10.45 C:102 16.17 -11.84 C:49 16.17 -7.63 C:81 13.76 -14.61 1 15 1 2 30 1 3 31 1 4 31 1 5 19 2 6 20 2 7 27 2 8 22 1 9 10 2 9 11 1 10 12 1 11 13 2 12 21 2 13 21 1 14 23 2 14 27 1 15 30 1 16 19 1 16 31 1 17 24 1 17 31 1 18 27 1 18 28 1 19 25 1 20 26 1 20 30 1 21 23 1 22 25 1 22 26 2 23 29 1 24 25 2 24 29 1 26 28 1 28 29 2', 'C25H24O6', 420.264, 'C', 'ph65_2867_3d', 2364, '', '', '1', 1, NULL, NULL),
(7386, 'Isomesuol', '5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-??2-methylpropanoyl)-4-phenylchromen-2-ona', 'Flavonoids', 'Neoflavonoids', '', '[CH3:6004][C:6003]([CH3:6005])=[CH:6002][CH2:6001][c:6]3[c:7](O)[c:8]([C:8001](=O)[CH:8002]([CH3:8004])[CH3:8003])[c:9]2o[c:2](=O)[cH:3][c:4]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[c:10]2[c:5]3O', 'CC(C)=CCc3c(O)c(C(=O)C(C)C)c2oc(=O)cc(c1ccccc1)c2c3O', '[CH3:18][C:134]([CH3:26])=[CH:121][CH2:22][c:157]3[c:113](O)[c:167]([C:211](=O)[CH:40]([CH3:19])[CH3:19])[c:104]2o[c:159](=O)[cH:112][c:154]([c:137]1[cH:127][cH:130][cH:130][cH:130][cH:127]1)[c:156]2[c:100]3O', '29 31 C:6004 11.30 -13.59 C:6005 10.08 -11.51 C:8004 18.58 -7.98 C:8003 17.37 -5.89 O 14.94 -7.29 O 21.01 -9.39 O 13.74 -9.40 O 16.14 -13.59 C:6002 12.51 -11.51 C:104 18.58 -16.40 C:105 17.37 -15.70 C:103 19.79 -15.70 C:106 17.37 -14.29 C:102 19.79 -14.29 C:3 19.79 -11.51 C:6001 13.74 -12.19 O 18.58 -9.39 C:6003 11.30 -12.19 C:8001 16.14 -7.99 C:7 14.94 -10.09 C:101 18.58 -13.59 C:5 16.14 -12.19 C:6 14.94 -11.51 C:4 18.58 -12.19 C:8 16.14 -9.39 C:2 19.79 -10.09 C:9 17.37 -10.09 C:10 17.37 -11.51 C:8002 17.37 -7.29 1 18 1 2 18 1 3 29 1 4 29 1 5 19 2 6 26 2 7 20 1 8 22 1 9 16 1 9 18 2 10 11 2 10 12 1 11 13 1 12 14 2 13 21 2 14 21 1 15 24 2 15 26 1 16 23 1 17 26 1 17 27 1 19 25 1 19 29 1 20 23 1 20 25 2 21 24 1 22 23 2 22 28 1 24 28 1 25 27 1 27 28 2', '29 31 C 11.30 -13.59 C 10.08 -11.51 C 18.58 -7.98 C 17.37 -5.89 O 14.94 -7.29 O 21.01 -9.39 O 13.74 -9.40 O 16.14 -13.59 C 12.51 -11.51 C 18.58 -16.40 C 17.37 -15.70 C 19.79 -15.70 C 17.37 -14.29 C 19.79 -14.29 C 19.79 -11.51 C 13.74 -12.19 O 18.58 -9.39 C 11.30 -12.19 C 16.14 -7.99 C 14.94 -10.09 C 18.58 -13.59 C 16.14 -12.19 C 14.94 -11.51 C 18.58 -12.19 C 16.14 -9.39 C 19.79 -10.09 C 17.37 -10.09 C 17.37 -11.51 C 17.37 -7.29 1 18 1 2 18 1 3 29 1 4 29 1 5 19 2 6 26 2 7 20 1 8 22 1 9 16 1 9 18 2 10 11 2 10 12 1 11 13 1 12 14 2 13 21 2 14 21 1 15 24 2 15 26 1 16 23 1 17 26 1 17 27 1 19 25 1 19 29 1 20 23 1 20 25 2 21 24 1 22 23 2 22 28 1 24 28 1 25 27 1 27 28 2', '29 31 C:18 11.30 -13.59 C:26 10.08 -11.51 C:19 18.58 -7.98 C:19 17.37 -5.89 O 14.94 -7.29 O 21.01 -9.39 O 13.74 -9.40 O 16.14 -13.59 C:121 12.51 -11.51 C:130 18.58 -16.40 C:130 17.37 -15.70 C:130 19.79 -15.70 C:127 17.37 -14.29 C:127 19.79 -14.29 C:112 19.79 -11.51 C:22 13.74 -12.19 O 18.58 -9.39 C:134 11.30 -12.19 C:211 16.14 -7.99 C:113 14.94 -10.09 C:137 18.58 -13.59 C:100 16.14 -12.19 C:157 14.94 -11.51 C:154 18.58 -12.19 C:167 16.14 -9.39 C:159 19.79 -10.09 C:104 17.37 -10.09 C:156 17.37 -11.51 C:40 17.37 -7.29 1 18 1 2 18 1 3 29 1 4 29 1 5 19 2 6 26 2 7 20 1 8 22 1 9 16 1 9 18 2 10 11 2 10 12 1 11 13 1 12 14 2 13 21 2 14 21 1 15 24 2 15 26 1 16 23 1 17 26 1 17 27 1 19 25 1 19 29 1 20 23 1 20 25 2 21 24 1 22 23 2 22 28 1 24 28 1 25 27 1 27 28 2', 'C24H24O5', 392.254, 'C', 'pm03_1048_1', 1877, '', '', '1', 1, NULL, NULL),
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(7402, 'R(-)-6-O-Methyllatifolin', '', 'Flavonoids', 'Dihydro-neoflavonoids', '', '[CH2:2]=[CH:3][C@H:4]([c:101]1[cH:106][cH:105][cH:104][cH:103][c:102]1O)[c:10]2[cH:5][c:6](O[CH3:6001])[c:7](O[CH3:7001])[cH:8][c:9]2O[CH3:9001]', 'C=C[C@H](c1ccccc1O)c2cc(OC)c(OC)cc2OC', '[CH2:117]=[CH:139][C@H:40]([c:129]1[cH:128][cH:120][cH:128][cH:116][c:154]1O)[c:122]2[cH:114][c:144](O[CH3:57])[c:149](O[CH3:56])[cH:98][c:150]2O[CH3:57]', '22 23 C:2 18.63 -9.00 C:7001 11.38 -9.00 C:6001 11.31 -10.42 C:9001 17.40 -6.93 O 19.85 -12.50 C:3 18.63 -10.42 C:104 17.40 -15.31 C:105 16.20 -14.61 C:103 18.63 -14.61 C:106 16.20 -13.21 C:8 14.96 -8.32 C:5 14.96 -11.11 O 12.53 -8.32 O 12.53 -11.11 O 17.40 -8.32 C:102 18.63 -13.21 C:7 13.75 -9.00 C:6 13.75 -10.42 C:9 16.20 -9.00 C:101 17.40 -12.50 C:10 16.20 -10.42 C:4 17.40 -11.11 1 6 2 2 13 1 3 14 1 4 15 1 5 16 1 22 6 -2 7 8 2 7 9 1 8 10 1 9 16 2 10 20 2 11 17 2 11 19 1 12 18 2 12 21 1 13 17 1 14 18 1 15 19 1 16 20 1 17 18 1 19 21 2 20 22 1 21 22 1', '22 23 C 18.63 -9.00 C 11.38 -9.00 C 11.31 -10.42 C 17.40 -6.93 O 19.85 -12.50 C 18.63 -10.42 C 17.40 -15.31 C 16.20 -14.61 C 18.63 -14.61 C 16.20 -13.21 C 14.96 -8.32 C 14.96 -11.11 O 12.53 -8.32 O 12.53 -11.11 O 17.40 -8.32 C 18.63 -13.21 C 13.75 -9.00 C 13.75 -10.42 C 16.20 -9.00 C 17.40 -12.50 C 16.20 -10.42 C 17.40 -11.11 1 6 2 2 13 1 3 14 1 4 15 1 5 16 1 22 6 -2 7 8 2 7 9 1 8 10 1 9 16 2 10 20 2 11 17 2 11 19 1 12 18 2 12 21 1 13 17 1 14 18 1 15 19 1 16 20 1 17 18 1 19 21 2 20 22 1 21 22 1', '22 23 C:117 18.63 -9.00 C:56 11.38 -9.00 C:57 11.31 -10.42 C:57 17.40 -6.93 O 19.85 -12.50 C:139 18.63 -10.42 C:128 17.40 -15.31 C:120 16.20 -14.61 C:116 18.63 -14.61 C:128 16.20 -13.21 C:98 14.96 -8.32 C:114 14.96 -11.11 O 12.53 -8.32 O 12.53 -11.11 O 17.40 -8.32 C:154 18.63 -13.21 C:149 13.75 -9.00 C:144 13.75 -10.42 C:150 16.20 -9.00 C:129 17.40 -12.50 C:122 16.20 -10.42 C:40 17.40 -11.11 1 6 2 2 13 1 3 14 1 4 15 1 5 16 1 22 6 -2 7 8 2 7 9 1 8 10 1 9 16 2 10 20 2 11 17 2 11 19 1 12 18 2 12 21 1 13 17 1 14 18 1 15 19 1 16 20 1 17 18 1 19 21 2 20 22 1 21 22 1', 'C18H20O4', 300.19, 'C', 'A-5.7', 1443, '', '', '1', 1, NULL, NULL),
(7403, '7-Methoxydalbergione', '', 'Flavonoids', 'Dihydro-neoflavonoids', '', '[CH2:2]=[CH:3][C@H:4]([c:101]1[cH:106][cH:105][cH:104][cH:103][c:102]1O)[c:10]2[cH:5][c:6](=O)[c:7](O[CH3:7001])[cH:8][c:9]2=O', 'C=C[C@H](c1ccccc1O)c2cc(=O)c(OC)cc2=O', '[CH2:118]=[CH:137][C@H:47]([c:139]1[cH:128][cH:129][cH:131][cH:129][c:128]1O)[c:151]2[cH:127][c:182](=O)[c:158](O[CH3:56])[cH:108][c:186]2=O', '20 21 C:2 18.57 -8.33 C:7001 11.32 -8.33 O 12.47 -10.44 O 17.34 -7.65 O 19.79 -11.83 C:3 18.57 -9.75 C:104 17.34 -14.64 C:105 16.14 -13.94 C:103 18.57 -13.94 C:106 16.14 -12.54 C:8 14.90 -7.65 C:5 14.90 -10.44 O 12.47 -7.65 C:102 18.57 -12.54 C:7 13.69 -8.33 C:101 17.34 -11.83 C:10 16.14 -9.75 C:6 13.69 -9.75 C:9 16.14 -8.33 C:4 17.34 -10.44 1 6 2 2 13 1 3 18 2 4 19 2 5 14 1 20 6 -2 7 8 2 7 9 1 8 10 1 9 14 2 10 16 2 11 15 2 11 19 1 12 17 2 12 18 1 13 15 1 14 16 1 15 18 1 16 20 1 17 19 1 17 20 1', '20 21 C 18.57 -8.33 C 11.32 -8.33 O 12.47 -10.44 O 17.34 -7.65 O 19.79 -11.83 C 18.57 -9.75 C 17.34 -14.64 C 16.14 -13.94 C 18.57 -13.94 C 16.14 -12.54 C 14.90 -7.65 C 14.90 -10.44 O 12.47 -7.65 C 18.57 -12.54 C 13.69 -8.33 C 17.34 -11.83 C 16.14 -9.75 C 13.69 -9.75 C 16.14 -8.33 C 17.34 -10.44 1 6 2 2 13 1 3 18 2 4 19 2 5 14 1 20 6 -2 7 8 2 7 9 1 8 10 1 9 14 2 10 16 2 11 15 2 11 19 1 12 17 2 12 18 1 13 15 1 14 16 1 15 18 1 16 20 1 17 19 1 17 20 1', '20 21 C:118 18.57 -8.33 C:56 11.32 -8.33 O 12.47 -10.44 O 17.34 -7.65 O 19.79 -11.83 C:137 18.57 -9.75 C:131 17.34 -14.64 C:129 16.14 -13.94 C:129 18.57 -13.94 C:128 16.14 -12.54 C:108 14.90 -7.65 C:127 14.90 -10.44 O 12.47 -7.65 C:128 18.57 -12.54 C:158 13.69 -8.33 C:139 17.34 -11.83 C:151 16.14 -9.75 C:182 13.69 -9.75 C:186 16.14 -8.33 C:47 17.34 -10.44 1 6 2 2 13 1 3 18 2 4 19 2 5 14 1 20 6 -2 7 8 2 7 9 1 8 10 1 9 14 2 10 16 2 11 15 2 11 19 1 12 17 2 12 18 1 13 15 1 14 16 1 15 18 1 16 20 1 17 19 1 17 20 1', 'C16H14O4', 270.169, 'C', 'A-5.8', 1443, '', '', '1', 1, NULL, NULL),
(7404, '', '8,9-Dihydro-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chromen-2-one', 'Flavonoids', 'Neoflavonoids', '', '[CH2:8005]=[C:8003]([CH3:8004])[CH:8002]1[CH2:8001][c:8]3[c:7](O1)[c:6]([C:6001](=O)[CH2:6002][CH:6003]([CH3:6004])[CH3:6005])[c:5](O)[c:10]4[c:4]([c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[cH:3][c:2](=O)o[c:9]34', 'C=C(C)C1Cc3c(O1)c(C(=O)CC(C)C)c(O)c4c(c2ccccc2)cc(=O)oc34', '[CH2:111]=[C:146]([CH3:23])[CH:78]1[CH2:29][c:105]3[c:163](O1)[c:105]([C:213](=O)[CH2:53][CH:25]([CH3:27])[CH3:27])[c:162](O)[c:103]4[c:157]([c:139]2[cH:127][cH:128][cH:129][cH:128][cH:127]2)[cH:112][c:160](=O)o[c:158]34', '30 33 C:8005 14.48 -5.65 C:8004 12.37 -6.86 C:6004 10.11 -11.69 C:6005 11.30 -13.79 O 13.75 -13.79 O 21.02 -9.59 O 16.16 -13.79 C:104 18.58 -16.59 C:103 19.80 -15.89 C:105 17.38 -15.89 C:102 19.80 -14.49 C:106 17.38 -14.49 C:3 19.80 -11.69 C:6002 12.52 -11.69 C:8001 15.87 -8.22 O 13.90 -9.35 O 18.58 -9.59 C:8003 13.75 -6.86 C:6001 13.75 -12.39 C:101 18.58 -13.79 C:5 16.16 -12.39 C:4 18.58 -12.39 C:8 16.16 -9.59 C:7 14.96 -10.29 C:6 14.96 -11.69 C:2 19.80 -10.29 C:9 17.38 -10.29 C:10 17.38 -11.69 C:6003 11.30 -12.39 C:8002 14.48 -8.07 1 18 2 2 18 1 3 29 1 4 29 1 5 19 2 6 26 2 7 21 1 8 9 1 8 10 2 9 11 2 10 12 1 11 20 1 12 20 2 13 22 2 13 26 1 14 19 1 14 29 1 15 23 1 15 30 1 16 24 1 16 30 1 17 26 1 17 27 1 18 30 1 19 25 1 20 22 1 21 25 2 21 28 1 22 28 1 23 24 2 23 27 1 24 25 1 27 28 2', '30 33 C 14.48 -5.65 C 12.37 -6.86 C 10.11 -11.69 C 11.30 -13.79 O 13.75 -13.79 O 21.02 -9.59 O 16.16 -13.79 C 18.58 -16.59 C 19.80 -15.89 C 17.38 -15.89 C 19.80 -14.49 C 17.38 -14.49 C 19.80 -11.69 C 12.52 -11.69 C 15.87 -8.22 O 13.90 -9.35 O 18.58 -9.59 C 13.75 -6.86 C 13.75 -12.39 C 18.58 -13.79 C 16.16 -12.39 C 18.58 -12.39 C 16.16 -9.59 C 14.96 -10.29 C 14.96 -11.69 C 19.80 -10.29 C 17.38 -10.29 C 17.38 -11.69 C 11.30 -12.39 C 14.48 -8.07 1 18 2 2 18 1 3 29 1 4 29 1 5 19 2 6 26 2 7 21 1 8 9 1 8 10 2 9 11 2 10 12 1 11 20 1 12 20 2 13 22 2 13 26 1 14 19 1 14 29 1 15 23 1 15 30 1 16 24 1 16 30 1 17 26 1 17 27 1 18 30 1 19 25 1 20 22 1 21 25 2 21 28 1 22 28 1 23 24 2 23 27 1 24 25 1 27 28 2', '30 33 C:111 14.48 -5.65 C:23 12.37 -6.86 C:27 10.11 -11.69 C:27 11.30 -13.79 O 13.75 -13.79 O 21.02 -9.59 O 16.16 -13.79 C:129 18.58 -16.59 C:128 19.80 -15.89 C:128 17.38 -15.89 C:127 19.80 -14.49 C:127 17.38 -14.49 C:112 19.80 -11.69 C:53 12.52 -11.69 C:29 15.87 -8.22 O 13.90 -9.35 O 18.58 -9.59 C:146 13.75 -6.86 C:213 13.75 -12.39 C:139 18.58 -13.79 C:162 16.16 -12.39 C:157 18.58 -12.39 C:105 16.16 -9.59 C:163 14.96 -10.29 C:105 14.96 -11.69 C:160 19.80 -10.29 C:158 17.38 -10.29 C:103 17.38 -11.69 C:25 11.30 -12.39 C:78 14.48 -8.07 1 18 2 2 18 1 3 29 1 4 29 1 5 19 2 6 26 2 7 21 1 8 9 1 8 10 2 9 11 2 10 12 1 11 20 1 12 20 2 13 22 2 13 26 1 14 19 1 14 29 1 15 23 1 15 30 1 16 24 1 16 30 1 17 26 1 17 27 1 18 30 1 19 25 1 20 22 1 21 25 2 21 28 1 22 28 1 23 24 2 23 27 1 24 25 1 27 28 2', 'C25H24O5', 404.264, 'C', 'ph65_2867_7a', 2364, '', 'Parece el enanantiomero pues los desplazamientos son distintos', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(7405, '', '1,5-dihydroxy-6í-methyl-6í-(4-methyl-3-pentenyl)-pyrano(2í3í:3,2)-xanthone', 'Aromatics', 'Xanthones', '', '[CH3:2009][C:2007]([CH3:2008])=[CH:2006][CH2:2005][CH2:2004][C:2003]4([CH3:2301])[CH:2002]=[CH:2001][c:2]3[c:1](O)[c:9001]2[c:9](=O)[c:8001]1[cH:8][cH:7][cH:6][c:5](O)[c:10001]1o[c:4001]2[cH:4][c:3]3O4', 'CC(C)=CCCC4(C)C=Cc3c(O)c2c(=O)c1cccc(O)c1oc2cc3O4', '[CH3:18][C:132]([CH3:26])=[CH:124][CH2:42][CH2:28][C:81]4([CH3:23])[CH:127]=[CH:116][c:105]3[c:158](O)[c:104]2[c:181](=O)[c:121]1[cH:117][cH:124][cH:120][c:144](O)[c:144]1o[c:156]2[cH:95][c:161]3O4', '28 31 C:2009 22.24 -10.47 C:2008 23.45 -12.56 C:2301 17.41 -13.27 O 11.31 -8.36 O 8.81 -13.95 O 13.79 -8.36 C:2001 16.18 -9.77 C:2002 17.41 -10.47 C:2006 21.02 -12.57 C:7 7.68 -10.47 C:6 7.68 -11.88 C:8 8.86 -9.77 C:4 13.79 -12.56 C:2005 19.83 -11.88 C:2004 18.62 -12.57 O 16.18 -12.57 O 11.31 -12.56 C:2007 22.24 -11.88 C:5 8.81 -12.56 C:1 13.79 -9.77 C:3 14.97 -11.88 C:2 14.97 -10.47 C:9 11.31 -9.77 C:4001 12.56 -11.88 C:8001 10.09 -10.47 C:10001 10.09 -11.88 C:9001 12.56 -10.47 C:2003 17.41 -11.88 1 18 1 2 18 1 3 28 1 4 23 2 5 19 1 6 20 1 7 8 2 7 22 1 8 28 1 9 14 1 9 18 2 10 11 2 10 12 1 11 19 1 12 25 2 13 21 2 13 24 1 14 15 1 15 28 1 16 21 1 16 28 1 17 24 1 17 26 1 19 26 2 20 22 2 20 27 1 21 22 1 23 25 1 23 27 1 24 27 2 25 26 1', '28 31 C 22.24 -10.47 C 23.45 -12.56 C 17.41 -13.27 O 11.31 -8.36 O 8.81 -13.95 O 13.79 -8.36 C 16.18 -9.77 C 17.41 -10.47 C 21.02 -12.57 C 7.68 -10.47 C 7.68 -11.88 C 8.86 -9.77 C 13.79 -12.56 C 19.83 -11.88 C 18.62 -12.57 O 16.18 -12.57 O 11.31 -12.56 C 22.24 -11.88 C 8.81 -12.56 C 13.79 -9.77 C 14.97 -11.88 C 14.97 -10.47 C 11.31 -9.77 C 12.56 -11.88 C 10.09 -10.47 C 10.09 -11.88 C 12.56 -10.47 C 17.41 -11.88 1 18 1 2 18 1 3 28 1 4 23 2 5 19 1 6 20 1 7 8 2 7 22 1 8 28 1 9 14 1 9 18 2 10 11 2 10 12 1 11 19 1 12 25 2 13 21 2 13 24 1 14 15 1 15 28 1 16 21 1 16 28 1 17 24 1 17 26 1 19 26 2 20 22 2 20 27 1 21 22 1 23 25 1 23 27 1 24 27 2 25 26 1', '28 31 C:18 22.24 -10.47 C:26 23.45 -12.56 C:23 17.41 -13.27 O 11.31 -8.36 O 8.81 -13.95 O 13.79 -8.36 C:116 16.18 -9.77 C:127 17.41 -10.47 C:124 21.02 -12.57 C:124 7.68 -10.47 C:120 7.68 -11.88 C:117 8.86 -9.77 C:95 13.79 -12.56 C:42 19.83 -11.88 C:28 18.62 -12.57 O 16.18 -12.57 O 11.31 -12.56 C:132 22.24 -11.88 C:144 8.81 -12.56 C:158 13.79 -9.77 C:161 14.97 -11.88 C:105 14.97 -10.47 C:181 11.31 -9.77 C:156 12.56 -11.88 C:121 10.09 -10.47 C:144 10.09 -11.88 C:104 12.56 -10.47 C:81 17.41 -11.88 1 18 1 2 18 1 3 28 1 4 23 2 5 19 1 6 20 1 7 8 2 7 22 1 8 28 1 9 14 1 9 18 2 10 11 2 10 12 1 11 19 1 12 25 2 13 21 2 13 24 1 14 15 1 15 28 1 16 21 1 16 28 1 17 24 1 17 26 1 19 26 2 20 22 2 20 27 1 21 22 1 23 25 1 23 27 1 24 27 2 25 26 1', 'C23H22O5', 378.243, 'C', 'jbc01_117_1', 436, '', '', '1', 1, NULL, NULL),
(7406, '', '1,7-dihydroxy-6í-methyl-6í-(4-methyl-3-pentenyl)-pyrano(2í,3í:3,2)-xanthone', 'Aromatics', 'Xanthones', '', '[CH3:2009][C:2007]([CH3:2008])=[CH:2006][CH2:2005][CH2:2004][C:2003]4([CH3:2301])[CH:2002]=[CH:2001][c:2]3[c:1](O)[c:9001]2[c:9](=O)[c:8001]1[cH:8][c:7](O)[cH:6][cH:5][c:10001]1o[c:4001]2[cH:4][c:3]3O4', 'CC(C)=CCCC4(C)C=Cc3c(O)c2c(=O)c1cc(O)ccc1oc2cc3O4', '[CH3:18][C:132]([CH3:26])=[CH:124][CH2:42][CH2:27][C:81]4([CH3:23])[CH:126]=[CH:116][c:103]3[c:158](O)[c:104]2[c:181](=O)[c:121]1[cH:109][c:153](O)[cH:124][cH:119][c:150]1o[c:157]2[cH:95][c:161]3O4', '28 31 C:2009 22.85 -10.80 C:2008 24.06 -12.89 C:2301 18.02 -13.60 O 11.92 -8.69 O 7.10 -10.08 O 14.40 -8.69 C:2001 16.79 -10.10 C:2002 18.02 -10.80 C:2006 21.63 -12.90 C:6 8.29 -12.21 C:5 9.42 -12.89 C:8 9.47 -10.10 C:4 14.40 -12.89 C:2005 20.44 -12.21 C:2004 19.23 -12.90 O 16.79 -12.90 O 11.92 -12.89 C:2007 22.85 -12.21 C:7 8.29 -10.80 C:1 14.40 -10.10 C:3 15.58 -12.21 C:2 15.58 -10.80 C:9 11.92 -10.10 C:10001 10.70 -12.21 C:4001 13.17 -12.21 C:8001 10.70 -10.80 C:9001 13.17 -10.80 C:2003 18.02 -12.21 1 18 1 2 18 1 3 28 1 4 23 2 5 19 1 6 20 1 7 8 2 7 22 1 8 28 1 9 14 1 9 18 2 10 11 1 10 19 2 11 24 2 12 19 1 12 26 2 13 21 2 13 25 1 14 15 1 15 28 1 16 21 1 16 28 1 17 24 1 17 25 1 20 22 2 20 27 1 21 22 1 23 26 1 23 27 1 24 26 1 25 27 2', '28 31 C 22.85 -10.80 C 24.06 -12.89 C 18.02 -13.60 O 11.92 -8.69 O 7.10 -10.08 O 14.40 -8.69 C 16.79 -10.10 C 18.02 -10.80 C 21.63 -12.90 C 8.29 -12.21 C 9.42 -12.89 C 9.47 -10.10 C 14.40 -12.89 C 20.44 -12.21 C 19.23 -12.90 O 16.79 -12.90 O 11.92 -12.89 C 22.85 -12.21 C 8.29 -10.80 C 14.40 -10.10 C 15.58 -12.21 C 15.58 -10.80 C 11.92 -10.10 C 10.70 -12.21 C 13.17 -12.21 C 10.70 -10.80 C 13.17 -10.80 C 18.02 -12.21 1 18 1 2 18 1 3 28 1 4 23 2 5 19 1 6 20 1 7 8 2 7 22 1 8 28 1 9 14 1 9 18 2 10 11 1 10 19 2 11 24 2 12 19 1 12 26 2 13 21 2 13 25 1 14 15 1 15 28 1 16 21 1 16 28 1 17 24 1 17 25 1 20 22 2 20 27 1 21 22 1 23 26 1 23 27 1 24 26 1 25 27 2', '28 31 C:18 22.85 -10.80 C:26 24.06 -12.89 C:23 18.02 -13.60 O 11.92 -8.69 O 7.10 -10.08 O 14.40 -8.69 C:116 16.79 -10.10 C:126 18.02 -10.80 C:124 21.63 -12.90 C:124 8.29 -12.21 C:119 9.42 -12.89 C:109 9.47 -10.10 C:95 14.40 -12.89 C:42 20.44 -12.21 C:27 19.23 -12.90 O 16.79 -12.90 O 11.92 -12.89 C:132 22.85 -12.21 C:153 8.29 -10.80 C:158 14.40 -10.10 C:161 15.58 -12.21 C:103 15.58 -10.80 C:181 11.92 -10.10 C:150 10.70 -12.21 C:157 13.17 -12.21 C:121 10.70 -10.80 C:104 13.17 -10.80 C:81 18.02 -12.21 1 18 1 2 18 1 3 28 1 4 23 2 5 19 1 6 20 1 7 8 2 7 22 1 8 28 1 9 14 1 9 18 2 10 11 1 10 19 2 11 24 2 12 19 1 12 26 2 13 21 2 13 25 1 14 15 1 15 28 1 16 21 1 16 28 1 17 24 1 17 25 1 20 22 2 20 27 1 21 22 1 23 26 1 23 27 1 24 26 1 25 27 2', 'C23H22O5', 378.243, 'C', 'jbc01_117_2', 436, '', '', '1', 1, NULL, NULL),
(7407, '', '2,3-Methylenedioxyxanthone', 'Aromatics', 'Xanthones', '', 'O=[c:9]3[c:8001]1[cH:8][cH:7][cH:6][cH:5][c:10001]1o[c:4001]4[cH:4][c:3]2O[CH2:2001]O[c:2]2[cH:1][c:9001]34', 'O=c3c1ccccc1oc4cc2OCOc2cc34', 'O=[c:176]3[c:122]1[cH:127][cH:124][cH:134][cH:118][c:156]1o[c:154]4[cH:98][c:154]2O[CH2:102]O[c:145]2[cH:103][c:117]34', '18 21 O 14.47 -9.05 C:6 10.85 -12.55 C:7 10.85 -11.14 C:5 12.03 -13.23 C:8 12.03 -10.44 C:4 16.95 -13.23 C:1 16.95 -10.44 C:2001 20.29 -11.84 O 19.47 -12.98 O 19.47 -10.71 O 14.47 -13.23 C:3 18.14 -12.55 C:2 18.14 -11.14 C:9 14.47 -10.44 C:10001 13.25 -12.55 C:4001 15.71 -12.55 C:8001 13.25 -11.14 C:9001 15.71 -11.14 1 14 2 2 3 2 2 4 1 3 5 1 4 15 2 5 17 2 6 12 2 6 16 1 7 13 2 7 18 1 8 9 1 8 10 1 9 12 1 10 13 1 11 15 1 11 16 1 12 13 1 14 17 1 14 18 1 15 17 1 16 18 2', '18 21 O 14.47 -9.05 C 10.85 -12.55 C 10.85 -11.14 C 12.03 -13.23 C 12.03 -10.44 C 16.95 -13.23 C 16.95 -10.44 C 20.29 -11.84 O 19.47 -12.98 O 19.47 -10.71 O 14.47 -13.23 C 18.14 -12.55 C 18.14 -11.14 C 14.47 -10.44 C 13.25 -12.55 C 15.71 -12.55 C 13.25 -11.14 C 15.71 -11.14 1 14 2 2 3 2 2 4 1 3 5 1 4 15 2 5 17 2 6 12 2 6 16 1 7 13 2 7 18 1 8 9 1 8 10 1 9 12 1 10 13 1 11 15 1 11 16 1 12 13 1 14 17 1 14 18 1 15 17 1 16 18 2', '18 21 O 14.47 -9.05 C:134 10.85 -12.55 C:124 10.85 -11.14 C:118 12.03 -13.23 C:127 12.03 -10.44 C:98 16.95 -13.23 C:103 16.95 -10.44 C:102 20.29 -11.84 O 19.47 -12.98 O 19.47 -10.71 O 14.47 -13.23 C:154 18.14 -12.55 C:145 18.14 -11.14 C:176 14.47 -10.44 C:156 13.25 -12.55 C:154 15.71 -12.55 C:122 13.25 -11.14 C:117 15.71 -11.14 1 14 2 2 3 2 2 4 1 3 5 1 4 15 2 5 17 2 6 12 2 6 16 1 7 13 2 7 18 1 8 9 1 8 10 1 9 12 1 10 13 1 11 15 1 11 16 1 12 13 1 14 17 1 14 18 1 15 17 1 16 18 2', 'C14H8O4', 240.147, 'C', 'jbc01_117_3', 436, '', '', '1', 1, NULL, NULL),
(7408, '', '7-Hydroxy-8-(3-methyl-1-oxobutyl)-4-s-butyl-6í,6í-dimethylpyrano(2í,3í:5,6)-coumarin', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH:101]([CH3:104])[c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]([C:8001](=O)[CH2:8002][CH:8003]([CH3:8004])[CH3:8005])[c:7](O)[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]1[c:10]23', 'CCC(C)c2cc(=O)oc3c(C(=O)CC(C)C)c(O)c1C=CC(C)(C)Oc1c23', '[CH3:12][CH2:30][CH:38]([CH3:20])[c:164]2[cH:108][c:160](=O)o[c:157]3[c:105]([C:206](=O)[CH2:54][CH:26]([CH3:23])[CH3:23])[c:163](O)[c:106]1[CH:116]=[CH:126][C:80]([CH3:28])([CH3:28])O[c:157]1[c:103]23', '28 30 C:103 17.99 -16.39 C:8004 14.33 -5.87 C:8005 16.78 -5.87 C:104 15.57 -14.97 C:6005 12.20 -16.00 C:6004 14.19 -15.91 O 13.16 -7.96 O 19.21 -10.10 O 11.92 -10.12 C:6001 11.92 -12.88 C:6002 11.92 -14.28 C:3 17.99 -12.19 C:102 17.99 -14.97 C:8002 15.57 -7.98 O 14.33 -14.28 O 16.78 -10.10 C:8001 14.33 -8.68 C:7 13.16 -10.79 C:6 13.16 -12.19 C:4 16.78 -12.88 C:5 14.33 -12.88 C:8 14.33 -10.10 C:2 17.99 -10.79 C:9 15.57 -10.79 C:10 15.57 -12.19 C:8003 15.57 -6.57 C:101 16.78 -14.28 C:6003 13.16 -14.96 1 13 1 2 26 1 3 26 1 4 27 1 5 28 1 6 28 1 7 17 2 8 23 2 9 18 1 10 11 2 10 19 1 11 28 1 12 20 2 12 23 1 13 27 1 14 17 1 14 26 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 18 19 1 18 22 2 19 21 2 20 25 1 20 27 1 21 25 1 22 24 1 24 25 2', '28 30 C 17.99 -16.39 C 14.33 -5.87 C 16.78 -5.87 C 15.57 -14.97 C 12.20 -16.00 C 14.19 -15.91 O 13.16 -7.96 O 19.21 -10.10 O 11.92 -10.12 C 11.92 -12.88 C 11.92 -14.28 C 17.99 -12.19 C 17.99 -14.97 C 15.57 -7.98 O 14.33 -14.28 O 16.78 -10.10 C 14.33 -8.68 C 13.16 -10.79 C 13.16 -12.19 C 16.78 -12.88 C 14.33 -12.88 C 14.33 -10.10 C 17.99 -10.79 C 15.57 -10.79 C 15.57 -12.19 C 15.57 -6.57 C 16.78 -14.28 C 13.16 -14.96 1 13 1 2 26 1 3 26 1 4 27 1 5 28 1 6 28 1 7 17 2 8 23 2 9 18 1 10 11 2 10 19 1 11 28 1 12 20 2 12 23 1 13 27 1 14 17 1 14 26 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 18 19 1 18 22 2 19 21 2 20 25 1 20 27 1 21 25 1 22 24 1 24 25 2', '28 30 C:12 17.99 -16.39 C:23 14.33 -5.87 C:23 16.78 -5.87 C:20 15.57 -14.97 C:28 12.20 -16.00 C:28 14.19 -15.91 O 13.16 -7.96 O 19.21 -10.10 O 11.92 -10.12 C:116 11.92 -12.88 C:126 11.92 -14.28 C:108 17.99 -12.19 C:30 17.99 -14.97 C:54 15.57 -7.98 O 14.33 -14.28 O 16.78 -10.10 C:206 14.33 -8.68 C:163 13.16 -10.79 C:106 13.16 -12.19 C:164 16.78 -12.88 C:157 14.33 -12.88 C:105 14.33 -10.10 C:160 17.99 -10.79 C:157 15.57 -10.79 C:103 15.57 -12.19 C:26 15.57 -6.57 C:38 16.78 -14.28 C:80 13.16 -14.96 1 13 1 2 26 1 3 26 1 4 27 1 5 28 1 6 28 1 7 17 2 8 23 2 9 18 1 10 11 2 10 19 1 11 28 1 12 20 2 12 23 1 13 27 1 14 17 1 14 26 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 18 19 1 18 22 2 19 21 2 20 25 1 20 27 1 21 25 1 22 24 1 24 25 2', 'C23H28O5', 384.243, 'C', 'jbc01_117_4', 436, '', '', '1', 1, NULL, NULL),
(7409, '', '7-Hydroxy-8-(2-methyl-1-oxobutyl)-4-s-butyl-6í,6í-dimethylpyrano(2í,3í:5,6)-coumarin', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8005][CH2:8003][CH:8002]([CH3:8201])[C:8001](=O)[c:8]2[c:7](O)[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]1[c:10]3[c:4]([CH:101]([CH3:104])[CH2:102][CH3:103])[cH:3][c:2](=O)o[c:9]23', 'CCC(C)C(=O)c2c(O)c1C=CC(C)(C)Oc1c3c(C(C)CC)cc(=O)oc23', '[CH3:12][CH2:27][CH:47]([CH3:17])[C:211](=O)[c:163]2[c:106](O)[c:157]1[CH:116]=[CH:126][C:80]([CH3:28])([CH3:28])O[c:103]1[c:157]3[c:164]([CH:38]([CH3:20])[CH2:30][CH3:12])[cH:108][c:160](=O)o[c:104]23', '28 30 C:8005 16.79 -5.87 C:103 18.00 -16.40 C:8201 16.80 -8.68 C:104 15.58 -14.98 C:6005 12.21 -16.01 C:6004 14.20 -15.92 O 13.17 -7.96 O 19.23 -10.11 O 11.93 -10.13 C:6001 11.93 -12.89 C:6002 11.93 -14.29 C:3 18.00 -12.20 C:8003 15.58 -6.57 C:102 18.00 -14.98 O 14.34 -14.29 O 16.79 -10.11 C:8001 14.34 -8.68 C:7 13.17 -10.80 C:6 13.17 -12.20 C:4 16.79 -12.89 C:5 14.34 -12.89 C:8 14.34 -10.11 C:2 18.00 -10.80 C:9 15.58 -10.80 C:10 15.58 -12.20 C:8002 15.58 -7.98 C:101 16.79 -14.29 C:6003 13.17 -14.97 1 13 1 2 14 1 3 26 1 4 27 1 5 28 1 6 28 1 7 17 2 8 23 2 9 18 1 10 11 2 10 19 1 11 28 1 12 20 2 12 23 1 13 26 1 14 27 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 17 26 1 18 19 1 18 22 2 19 21 2 20 25 1 20 27 1 21 25 1 22 24 1 24 25 2', '28 30 C 16.79 -5.87 C 18.00 -16.40 C 16.80 -8.68 C 15.58 -14.98 C 12.21 -16.01 C 14.20 -15.92 O 13.17 -7.96 O 19.23 -10.11 O 11.93 -10.13 C 11.93 -12.89 C 11.93 -14.29 C 18.00 -12.20 C 15.58 -6.57 C 18.00 -14.98 O 14.34 -14.29 O 16.79 -10.11 C 14.34 -8.68 C 13.17 -10.80 C 13.17 -12.20 C 16.79 -12.89 C 14.34 -12.89 C 14.34 -10.11 C 18.00 -10.80 C 15.58 -10.80 C 15.58 -12.20 C 15.58 -7.98 C 16.79 -14.29 C 13.17 -14.97 1 13 1 2 14 1 3 26 1 4 27 1 5 28 1 6 28 1 7 17 2 8 23 2 9 18 1 10 11 2 10 19 1 11 28 1 12 20 2 12 23 1 13 26 1 14 27 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 17 26 1 18 19 1 18 22 2 19 21 2 20 25 1 20 27 1 21 25 1 22 24 1 24 25 2', '28 30 C:12 16.79 -5.87 C:12 18.00 -16.40 C:17 16.80 -8.68 C:20 15.58 -14.98 C:28 12.21 -16.01 C:28 14.20 -15.92 O 13.17 -7.96 O 19.23 -10.11 O 11.93 -10.13 C:116 11.93 -12.89 C:126 11.93 -14.29 C:108 18.00 -12.20 C:27 15.58 -6.57 C:30 18.00 -14.98 O 14.34 -14.29 O 16.79 -10.11 C:211 14.34 -8.68 C:106 13.17 -10.80 C:157 13.17 -12.20 C:164 16.79 -12.89 C:103 14.34 -12.89 C:163 14.34 -10.11 C:160 18.00 -10.80 C:104 15.58 -10.80 C:157 15.58 -12.20 C:47 15.58 -7.98 C:38 16.79 -14.29 C:80 13.17 -14.97 1 13 1 2 14 1 3 26 1 4 27 1 5 28 1 6 28 1 7 17 2 8 23 2 9 18 1 10 11 2 10 19 1 11 28 1 12 20 2 12 23 1 13 26 1 14 27 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 17 26 1 18 19 1 18 22 2 19 21 2 20 25 1 20 27 1 21 25 1 22 24 1 24 25 2', 'C23H28O5', 384.243, 'C', 'jbc01_117_5', 436, '', '', '1', 1, NULL, NULL),
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(7412, '', '5,7-Dihydroxy-6-(2í-hydroxy-3í-methyl-3í-butenyl)-8-(4”-cinnamoyl-3”-methyl-1”-oxobutyl)-4-phenylcoumarin', 'Flavonoids', 'Neoflavonoids', '', '[CH2:6004]=[C:6003]([CH3:6005])[CH:6002](O)[CH2:6001][c:6]4[c:7](O)[c:8]([C:8001](=O)[CH2:8002][CH:8003]([CH3:8004])[CH2:8005]O[C:8006](=O)[CH:8007]=[CH:8008][c:8009]1[cH:8010][cH:8011][cH:8012][cH:8013][cH:8014]1)[c:9]3o[c:2](=O)[cH:3][c:4]([c:101]2[cH:106][cH:105][cH:104][cH:103][cH:102]2)[c:10]3[c:5]4O', 'C=C(C)C(O)Cc4c(O)c(C(=O)CC(C)COC(=O)C=Cc1ccccc1)c3oc(=O)cc(c2ccccc2)c3c4O', '[CH2:111]=[C:146]([CH3:18])[CH:77](O)[CH2:29][c:110]4[c:167](O)[c:104]([C:205](=O)[CH2:49][CH:30]([CH3:17])[CH2:69]O[C:167](=O)[CH:118]=[CH:145][c:134]1[cH:128][cH:129][cH:130][cH:129][cH:128]1)[c:156]3o[c:159](=O)[cH:112][c:157]([c:140]2[cH:127][cH:128][cH:128][cH:128][cH:127]2)[c:102]3[c:161]4O', '42 45 C:6004 8.27 -14.58 C:6005 7.07 -12.50 C:8004 13.11 -6.17 O 18.00 -4.94 O 11.91 -8.29 O 18.00 -10.38 O 10.73 -10.39 O 13.11 -14.58 O 9.49 -11.11 C:8007 19.17 -7.00 C:8008 20.34 -6.17 C:8012 24.05 -8.16 C:104 15.55 -17.39 C:8011 24.05 -6.77 C:8013 22.86 -8.89 C:105 14.34 -16.69 C:103 16.77 -16.69 C:8010 22.86 -6.10 C:8014 21.63 -8.23 C:106 14.34 -15.28 C:102 16.77 -15.28 C:3 16.77 -12.50 C:8005 15.55 -6.26 C:8002 14.34 -8.29 C:6001 10.73 -13.18 O 16.77 -7.00 O 15.55 -10.38 C:6003 8.27 -13.18 C:8006 18.00 -6.33 C:8001 13.11 -8.99 C:8009 21.63 -6.84 C:101 15.55 -14.58 C:7 11.91 -11.11 C:5 13.11 -13.18 C:6 11.91 -12.50 C:4 15.55 -13.18 C:8 13.11 -10.38 C:2 16.77 -11.11 C:9 14.34 -11.11 C:10 14.34 -12.50 C:8003 14.34 -6.91 C:6002 9.49 -12.50 1 28 2 2 28 1 3 41 1 4 29 2 5 30 2 6 38 2 7 33 1 8 34 1 9 42 1 10 11 2 10 29 1 11 31 1 12 14 1 12 15 2 13 16 2 13 17 1 14 18 2 15 19 1 16 20 1 17 21 2 18 31 1 19 31 2 20 32 2 21 32 1 22 36 2 22 38 1 23 26 1 23 41 1 24 30 1 24 41 1 25 35 1 25 42 1 26 29 1 27 38 1 27 39 1 28 42 1 30 37 1 32 36 1 33 35 1 33 37 2 34 35 2 34 40 1 36 40 1 37 39 1 39 40 2', '42 45 C 8.27 -14.58 C 7.07 -12.50 C 13.11 -6.17 O 18.00 -4.94 O 11.91 -8.29 O 18.00 -10.38 O 10.73 -10.39 O 13.11 -14.58 O 9.49 -11.11 C 19.17 -7.00 C 20.34 -6.17 C 24.05 -8.16 C 15.55 -17.39 C 24.05 -6.77 C 22.86 -8.89 C 14.34 -16.69 C 16.77 -16.69 C 22.86 -6.10 C 21.63 -8.23 C 14.34 -15.28 C 16.77 -15.28 C 16.77 -12.50 C 15.55 -6.26 C 14.34 -8.29 C 10.73 -13.18 O 16.77 -7.00 O 15.55 -10.38 C 8.27 -13.18 C 18.00 -6.33 C 13.11 -8.99 C 21.63 -6.84 C 15.55 -14.58 C 11.91 -11.11 C 13.11 -13.18 C 11.91 -12.50 C 15.55 -13.18 C 13.11 -10.38 C 16.77 -11.11 C 14.34 -11.11 C 14.34 -12.50 C 14.34 -6.91 C 9.49 -12.50 1 28 2 2 28 1 3 41 1 4 29 2 5 30 2 6 38 2 7 33 1 8 34 1 9 42 1 10 11 2 10 29 1 11 31 1 12 14 1 12 15 2 13 16 2 13 17 1 14 18 2 15 19 1 16 20 1 17 21 2 18 31 1 19 31 2 20 32 2 21 32 1 22 36 2 22 38 1 23 26 1 23 41 1 24 30 1 24 41 1 25 35 1 25 42 1 26 29 1 27 38 1 27 39 1 28 42 1 30 37 1 32 36 1 33 35 1 33 37 2 34 35 2 34 40 1 36 40 1 37 39 1 39 40 2', '42 45 C:111 8.27 -14.58 C:18 7.07 -12.50 C:17 13.11 -6.17 O 18.00 -4.94 O 11.91 -8.29 O 18.00 -10.38 O 10.73 -10.39 O 13.11 -14.58 O 9.49 -11.11 C:118 19.17 -7.00 C:145 20.34 -6.17 C:130 24.05 -8.16 C:128 15.55 -17.39 C:129 24.05 -6.77 C:129 22.86 -8.89 C:128 14.34 -16.69 C:128 16.77 -16.69 C:128 22.86 -6.10 C:128 21.63 -8.23 C:127 14.34 -15.28 C:127 16.77 -15.28 C:112 16.77 -12.50 C:69 15.55 -6.26 C:49 14.34 -8.29 C:29 10.73 -13.18 O 16.77 -7.00 O 15.55 -10.38 C:146 8.27 -13.18 C:167 18.00 -6.33 C:205 13.11 -8.99 C:134 21.63 -6.84 C:140 15.55 -14.58 C:167 11.91 -11.11 C:161 13.11 -13.18 C:110 11.91 -12.50 C:157 15.55 -13.18 C:104 13.11 -10.38 C:159 16.77 -11.11 C:156 14.34 -11.11 C:102 14.34 -12.50 C:30 14.34 -6.91 C:77 9.49 -12.50 1 28 2 2 28 1 3 41 1 4 29 2 5 30 2 6 38 2 7 33 1 8 34 1 9 42 1 10 11 2 10 29 1 11 31 1 12 14 1 12 15 2 13 16 2 13 17 1 14 18 2 15 19 1 16 20 1 17 21 2 18 31 1 19 31 2 20 32 2 21 32 1 22 36 2 22 38 1 23 26 1 23 41 1 24 30 1 24 41 1 25 35 1 25 42 1 26 29 1 27 38 1 27 39 1 28 42 1 30 37 1 32 36 1 33 35 1 33 37 2 34 35 2 34 40 1 36 40 1 37 39 1 39 40 2', 'C34H32O8', 568.359, 'C', 'jbc02_704_1', 434, '', '', '1', 1, NULL, NULL),
(7413, '', '7-Hydroxy-8-(4”-cinnamoyl-3”-methyl-1”-oxobutyl)-2í-(2-hydroxyisopropyl) dihydrofuran-(5í,4í:5,6)-4-phenylcoumarin', 'Flavonoids', 'Neoflavonoids', '', '[CH3:8004][CH:8003]([CH2:8005]O[C:8006](=O)[CH:8007]=[CH:8008][c:8009]1[cH:8014][cH:8013][cH:8012][cH:8011][cH:8010]1)[CH2:8002][C:8001](=O)[c:8]4[c:7](O)[c:6]2[CH2:6001][CH:6002]([C:6003]([CH3:6004])([CH3:6005])O)O[c:5]2[c:10]5[c:4]([c:101]3[cH:102][cH:103][cH:104][cH:105][cH:106]3)[cH:3][c:2](=O)o[c:9]45', 'CC(COC(=O)C=Cc1ccccc1)CC(=O)c4c(O)c2CC(C(C)(C)O)Oc2c5c(c3ccccc3)cc(=O)oc45', '[CH3:18][CH:31]([CH2:69]O[C:167](=O)[CH:119]=[CH:145][c:135]1[cH:129][cH:129][cH:131][cH:129][cH:129]1)[CH2:49][C:205](=O)[c:106]4[c:164](O)[c:111]2[CH2:27][CH:93]([C:72]([CH3:25])([CH3:24])O)O[c:163]2[c:99]5[c:155]([c:139]3[cH:129][cH:129][cH:128][cH:129][cH:129]3)[cH:112][c:159](=O)o[c:158]45', '42 46 C:8004 11.98 -6.16 C:6004 8.23 -15.93 C:6005 10.34 -17.12 O 16.86 -4.93 O 10.78 -8.28 O 16.86 -10.37 O 9.63 -10.38 O 8.94 -17.14 C:8007 18.03 -6.99 C:8008 19.20 -6.16 C:8012 22.91 -8.15 C:104 14.41 -17.37 C:8013 21.72 -8.88 C:8011 22.91 -6.76 C:103 15.63 -16.67 C:105 13.20 -16.67 C:8014 20.48 -8.22 C:8010 21.72 -6.09 C:102 15.63 -15.26 C:106 13.20 -15.26 C:3 15.63 -12.49 C:8005 14.41 -6.25 C:8002 13.20 -8.28 C:6001 9.74 -13.43 O 15.63 -6.99 O 11.71 -14.54 O 14.41 -10.37 C:8006 16.86 -6.32 C:8001 11.98 -8.98 C:8009 20.48 -6.83 C:101 14.41 -14.56 C:7 10.78 -11.10 C:6 10.78 -12.49 C:4 14.41 -13.17 C:5 11.98 -13.17 C:8 11.98 -10.37 C:2 15.63 -11.10 C:9 13.20 -11.10 C:10 13.20 -12.49 C:8003 13.20 -6.90 C:6002 10.34 -14.70 C:6003 9.63 -15.92 1 40 1 2 42 1 3 42 1 4 28 2 5 29 2 6 37 2 7 32 1 8 42 1 9 10 2 9 28 1 10 30 1 11 13 2 11 14 1 12 15 1 12 16 2 13 17 1 14 18 2 15 19 2 16 20 1 17 30 2 18 30 1 19 31 1 20 31 2 21 34 2 21 37 1 22 25 1 22 40 1 23 29 1 23 40 1 24 33 1 24 41 1 25 28 1 26 35 1 26 41 1 27 37 1 27 38 1 29 36 1 31 34 1 32 33 1 32 36 2 33 35 2 34 39 1 35 39 1 36 38 1 38 39 2 41 42 1', '42 46 C 11.98 -6.16 C 8.23 -15.93 C 10.34 -17.12 O 16.86 -4.93 O 10.78 -8.28 O 16.86 -10.37 O 9.63 -10.38 O 8.94 -17.14 C 18.03 -6.99 C 19.20 -6.16 C 22.91 -8.15 C 14.41 -17.37 C 21.72 -8.88 C 22.91 -6.76 C 15.63 -16.67 C 13.20 -16.67 C 20.48 -8.22 C 21.72 -6.09 C 15.63 -15.26 C 13.20 -15.26 C 15.63 -12.49 C 14.41 -6.25 C 13.20 -8.28 C 9.74 -13.43 O 15.63 -6.99 O 11.71 -14.54 O 14.41 -10.37 C 16.86 -6.32 C 11.98 -8.98 C 20.48 -6.83 C 14.41 -14.56 C 10.78 -11.10 C 10.78 -12.49 C 14.41 -13.17 C 11.98 -13.17 C 11.98 -10.37 C 15.63 -11.10 C 13.20 -11.10 C 13.20 -12.49 C 13.20 -6.90 C 10.34 -14.70 C 9.63 -15.92 1 40 1 2 42 1 3 42 1 4 28 2 5 29 2 6 37 2 7 32 1 8 42 1 9 10 2 9 28 1 10 30 1 11 13 2 11 14 1 12 15 1 12 16 2 13 17 1 14 18 2 15 19 2 16 20 1 17 30 2 18 30 1 19 31 1 20 31 2 21 34 2 21 37 1 22 25 1 22 40 1 23 29 1 23 40 1 24 33 1 24 41 1 25 28 1 26 35 1 26 41 1 27 37 1 27 38 1 29 36 1 31 34 1 32 33 1 32 36 2 33 35 2 34 39 1 35 39 1 36 38 1 38 39 2 41 42 1', '42 46 C:18 11.98 -6.16 C:25 8.23 -15.93 C:24 10.34 -17.12 O 16.86 -4.93 O 10.78 -8.28 O 16.86 -10.37 O 9.63 -10.38 O 8.94 -17.14 C:119 18.03 -6.99 C:145 19.20 -6.16 C:131 22.91 -8.15 C:128 14.41 -17.37 C:129 21.72 -8.88 C:129 22.91 -6.76 C:129 15.63 -16.67 C:129 13.20 -16.67 C:129 20.48 -8.22 C:129 21.72 -6.09 C:129 15.63 -15.26 C:129 13.20 -15.26 C:112 15.63 -12.49 C:69 14.41 -6.25 C:49 13.20 -8.28 C:27 9.74 -13.43 O 15.63 -6.99 O 11.71 -14.54 O 14.41 -10.37 C:167 16.86 -6.32 C:205 11.98 -8.98 C:135 20.48 -6.83 C:139 14.41 -14.56 C:164 10.78 -11.10 C:111 10.78 -12.49 C:155 14.41 -13.17 C:163 11.98 -13.17 C:106 11.98 -10.37 C:159 15.63 -11.10 C:158 13.20 -11.10 C:99 13.20 -12.49 C:31 13.20 -6.90 C:93 10.34 -14.70 C:72 9.63 -15.92 1 40 1 2 42 1 3 42 1 4 28 2 5 29 2 6 37 2 7 32 1 8 42 1 9 10 2 9 28 1 10 30 1 11 13 2 11 14 1 12 15 1 12 16 2 13 17 1 14 18 2 15 19 2 16 20 1 17 30 2 18 30 1 19 31 1 20 31 2 21 34 2 21 37 1 22 25 1 22 40 1 23 29 1 23 40 1 24 33 1 24 41 1 25 28 1 26 35 1 26 41 1 27 37 1 27 38 1 29 36 1 31 34 1 32 33 1 32 36 2 33 35 2 34 39 1 35 39 1 36 38 1 38 39 2 41 42 1', 'C34H32O8', 568.359, 'C', 'jbc02_704_2', 434, '', '', '1', 1, NULL, NULL),
(7414, '', '5,7-Dihydroxy-8-(4”-cinnamoyl-3”-methyl-1”-oxobutyl)-4-phenylcoumarin', 'Flavonoids', 'Neoflavonoids', '', '[CH3:8004][CH:8003]([CH2:8005]O[C:8006](=O)[CH:8007]=[CH:8008][c:8009]1[cH:8010][cH:8011][cH:8012][cH:8013][cH:8014]1)[CH2:8002][C:8001](=O)[c:8]3[c:7](O)[cH:6][c:5](O)[c:10]4[c:4]([c:101]2[cH:106][cH:105][cH:104][cH:103][cH:102]2)[cH:3][c:2](=O)o[c:9]34', 'CC(COC(=O)C=Cc1ccccc1)CC(=O)c3c(O)cc(O)c4c(c2ccccc2)cc(=O)oc34', '[CH3:17][CH:31]([CH2:69]O[C:167](=O)[CH:118]=[CH:145][c:134]1[cH:129][cH:129][cH:130][cH:129][cH:129]1)[CH2:49][C:204](=O)[c:105]3[c:168](O)[cH:101][c:160](O)[c:101]4[c:158]([c:137]2[cH:127][cH:128][cH:130][cH:128][cH:127]2)[cH:112][c:159](=O)o[c:155]34', '36 39 C:8004 11.30 -6.16 O 16.18 -4.93 O 10.10 -8.28 O 16.18 -10.37 O 8.93 -10.38 O 11.30 -14.55 C:8007 17.35 -6.99 C:8008 18.52 -6.16 C:8012 22.22 -8.15 C:104 13.73 -17.36 C:8011 22.22 -6.76 C:8013 21.03 -8.88 C:105 12.52 -16.66 C:103 14.95 -16.66 C:8010 21.03 -6.09 C:8014 19.80 -8.22 C:106 12.52 -15.25 C:102 14.95 -15.25 C:6 10.10 -12.48 C:3 14.95 -12.48 C:8005 13.73 -6.25 C:8002 12.52 -8.28 O 14.95 -6.99 O 13.73 -10.37 C:8006 16.18 -6.32 C:8001 11.30 -8.98 C:8009 19.80 -6.83 C:7 10.10 -11.10 C:5 11.30 -13.16 C:101 13.73 -14.55 C:4 13.73 -13.16 C:8 11.30 -10.37 C:2 14.95 -11.10 C:9 12.52 -11.10 C:10 12.52 -12.48 C:8003 12.52 -6.90 1 36 1 2 25 2 3 26 2 4 33 2 5 28 1 6 29 1 7 8 2 7 25 1 8 27 1 9 11 1 9 12 2 10 13 2 10 14 1 11 15 2 12 16 1 13 17 1 14 18 2 15 27 1 16 27 2 17 30 2 18 30 1 19 28 1 19 29 2 20 31 2 20 33 1 21 23 1 21 36 1 22 26 1 22 36 1 23 25 1 24 33 1 24 34 1 26 32 1 28 32 2 29 35 1 30 31 1 31 35 1 32 34 1 34 35 2', '36 39 C 11.30 -6.16 O 16.18 -4.93 O 10.10 -8.28 O 16.18 -10.37 O 8.93 -10.38 O 11.30 -14.55 C 17.35 -6.99 C 18.52 -6.16 C 22.22 -8.15 C 13.73 -17.36 C 22.22 -6.76 C 21.03 -8.88 C 12.52 -16.66 C 14.95 -16.66 C 21.03 -6.09 C 19.80 -8.22 C 12.52 -15.25 C 14.95 -15.25 C 10.10 -12.48 C 14.95 -12.48 C 13.73 -6.25 C 12.52 -8.28 O 14.95 -6.99 O 13.73 -10.37 C 16.18 -6.32 C 11.30 -8.98 C 19.80 -6.83 C 10.10 -11.10 C 11.30 -13.16 C 13.73 -14.55 C 13.73 -13.16 C 11.30 -10.37 C 14.95 -11.10 C 12.52 -11.10 C 12.52 -12.48 C 12.52 -6.90 1 36 1 2 25 2 3 26 2 4 33 2 5 28 1 6 29 1 7 8 2 7 25 1 8 27 1 9 11 1 9 12 2 10 13 2 10 14 1 11 15 2 12 16 1 13 17 1 14 18 2 15 27 1 16 27 2 17 30 2 18 30 1 19 28 1 19 29 2 20 31 2 20 33 1 21 23 1 21 36 1 22 26 1 22 36 1 23 25 1 24 33 1 24 34 1 26 32 1 28 32 2 29 35 1 30 31 1 31 35 1 32 34 1 34 35 2', '36 39 C:17 11.30 -6.16 O 16.18 -4.93 O 10.10 -8.28 O 16.18 -10.37 O 8.93 -10.38 O 11.30 -14.55 C:118 17.35 -6.99 C:145 18.52 -6.16 C:130 22.22 -8.15 C:130 13.73 -17.36 C:129 22.22 -6.76 C:129 21.03 -8.88 C:128 12.52 -16.66 C:128 14.95 -16.66 C:129 21.03 -6.09 C:129 19.80 -8.22 C:127 12.52 -15.25 C:127 14.95 -15.25 C:101 10.10 -12.48 C:112 14.95 -12.48 C:69 13.73 -6.25 C:49 12.52 -8.28 O 14.95 -6.99 O 13.73 -10.37 C:167 16.18 -6.32 C:204 11.30 -8.98 C:134 19.80 -6.83 C:168 10.10 -11.10 C:160 11.30 -13.16 C:137 13.73 -14.55 C:158 13.73 -13.16 C:105 11.30 -10.37 C:159 14.95 -11.10 C:155 12.52 -11.10 C:101 12.52 -12.48 C:31 12.52 -6.90 1 36 1 2 25 2 3 26 2 4 33 2 5 28 1 6 29 1 7 8 2 7 25 1 8 27 1 9 11 1 9 12 2 10 13 2 10 14 1 11 15 2 12 16 1 13 17 1 14 18 2 15 27 1 16 27 2 17 30 2 18 30 1 19 28 1 19 29 2 20 31 2 20 33 1 21 23 1 21 36 1 22 26 1 22 36 1 23 25 1 24 33 1 24 34 1 26 32 1 28 32 2 29 35 1 30 31 1 31 35 1 32 34 1 34 35 2', 'C29H24O7', 484.306, 'C', 'jbc02_704_3', 434, '', '', '1', 1, NULL, NULL),
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(7419, '', '5-Hydroxy-8,8-dimethyl-4-phenyl-6-propionyl-9,10-dihydro-8H-pyrano-[2,3-f]chromen- 2-one', 'Flavonoids', 'Neoflavonoids', '', '[CH3:6003][CH2:6002][C:6001](=O)[c:6]4[c:5](O)[c:10]2[c:4]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[cH:3][c:2](=O)o[c:9]2[c:8]3[CH2:8001][CH2:8002][C:8003]([CH3:8005])([CH3:8004])O[c:7]34', 'CCC(=O)c4c(O)c2c(c1ccccc1)cc(=O)oc2c3CCC(C)(C)Oc34', '[CH3:9][CH2:38][C:208](=O)[c:107]4[c:159](O)[c:102]2[c:157]([c:139]1[cH:127][cH:128][cH:128][cH:128][cH:127]1)[cH:112][c:161](=O)o[c:158]2[c:100]3[CH2:16][CH2:31][C:78]([CH3:27])([CH3:27])O[c:163]34', '28 31 C:6003 10.64 -11.43 C:8005 12.05 -8.10 C:8004 11.93 -6.71 O 13.12 -12.86 O 20.44 -8.70 O 15.68 -12.87 C:104 18.00 -15.67 C:103 19.24 -14.97 C:105 16.80 -14.96 C:102 19.24 -13.57 C:106 16.80 -13.57 C:3 19.24 -10.78 C:6002 11.93 -10.73 C:8001 15.68 -7.32 C:8002 14.39 -6.63 O 13.24 -8.70 O 18.05 -8.70 C:6001 13.12 -11.47 C:101 18.00 -12.87 C:5 15.68 -11.48 C:4 18.00 -11.48 C:7 14.39 -9.41 C:8 15.68 -8.70 C:6 14.39 -10.78 C:2 19.24 -9.41 C:9 16.80 -9.41 C:10 16.80 -10.78 C:8003 13.24 -7.35 1 13 1 2 28 1 3 28 1 4 18 2 5 25 2 6 20 1 7 8 1 7 9 2 8 10 2 9 11 1 10 19 1 11 19 2 12 21 2 12 25 1 13 18 1 14 15 1 14 23 1 15 28 1 16 22 1 16 28 1 17 25 1 17 26 1 18 24 1 19 21 1 20 24 1 20 27 2 21 27 1 22 23 1 22 24 2 23 26 2 26 27 1', '28 31 C 10.64 -11.43 C 12.05 -8.10 C 11.93 -6.71 O 13.12 -12.86 O 20.44 -8.70 O 15.68 -12.87 C 18.00 -15.67 C 19.24 -14.97 C 16.80 -14.96 C 19.24 -13.57 C 16.80 -13.57 C 19.24 -10.78 C 11.93 -10.73 C 15.68 -7.32 C 14.39 -6.63 O 13.24 -8.70 O 18.05 -8.70 C 13.12 -11.47 C 18.00 -12.87 C 15.68 -11.48 C 18.00 -11.48 C 14.39 -9.41 C 15.68 -8.70 C 14.39 -10.78 C 19.24 -9.41 C 16.80 -9.41 C 16.80 -10.78 C 13.24 -7.35 1 13 1 2 28 1 3 28 1 4 18 2 5 25 2 6 20 1 7 8 1 7 9 2 8 10 2 9 11 1 10 19 1 11 19 2 12 21 2 12 25 1 13 18 1 14 15 1 14 23 1 15 28 1 16 22 1 16 28 1 17 25 1 17 26 1 18 24 1 19 21 1 20 24 1 20 27 2 21 27 1 22 23 1 22 24 2 23 26 2 26 27 1', '28 31 C:9 10.64 -11.43 C:27 12.05 -8.10 C:27 11.93 -6.71 O 13.12 -12.86 O 20.44 -8.70 O 15.68 -12.87 C:128 18.00 -15.67 C:128 19.24 -14.97 C:128 16.80 -14.96 C:127 19.24 -13.57 C:127 16.80 -13.57 C:112 19.24 -10.78 C:38 11.93 -10.73 C:16 15.68 -7.32 C:31 14.39 -6.63 O 13.24 -8.70 O 18.05 -8.70 C:208 13.12 -11.47 C:139 18.00 -12.87 C:159 15.68 -11.48 C:157 18.00 -11.48 C:163 14.39 -9.41 C:100 15.68 -8.70 C:107 14.39 -10.78 C:161 19.24 -9.41 C:158 16.80 -9.41 C:102 16.80 -10.78 C:78 13.24 -7.35 1 13 1 2 28 1 3 28 1 4 18 2 5 25 2 6 20 1 7 8 1 7 9 2 8 10 2 9 11 1 10 19 1 11 19 2 12 21 2 12 25 1 13 18 1 14 15 1 14 23 1 15 28 1 16 22 1 16 28 1 17 25 1 17 26 1 18 24 1 19 21 1 20 24 1 20 27 2 21 27 1 22 23 1 22 24 2 23 26 2 26 27 1', 'C23H22O5', 378.243, 'C', 'np05_369_2', 1353, '', '', '1', 1, NULL, NULL),
(7420, '', '5,7-Dihydroxy-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one', 'Flavonoids', 'Neoflavonoids', '', '[CH3:8005][C:8003]([CH3:8004])=[CH:8002][CH2:8001][c:8]2[c:7](O)[cH:6][c:5](O)[c:10]3[c:4]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[cH:3][c:2](=O)o[c:9]23', 'CC(C)=CCc2c(O)cc(O)c3c(c1ccccc1)cc(=O)oc23', '[CH3:18][C:136]([CH3:26])=[CH:121][CH2:22][c:108]2[c:159](O)[cH:101][c:153](O)[c:101]3[c:154]([c:137]1[cH:128][cH:130][cH:130][cH:130][cH:128]1)[cH:112][c:161](=O)o[c:153]23', '24 26 C:8005 14.31 -5.53 C:8004 16.76 -5.62 O 19.19 -9.75 O 11.91 -9.76 O 14.31 -13.93 C:8002 15.56 -7.66 C:104 16.76 -16.75 C:103 17.97 -16.05 C:105 15.56 -16.05 C:102 17.97 -14.63 C:106 15.56 -14.63 C:6 13.11 -11.85 C:3 17.97 -11.85 C:8001 14.31 -8.35 O 16.76 -9.75 C:8003 15.56 -6.28 C:7 13.11 -10.45 C:5 14.31 -12.53 C:101 16.76 -13.93 C:4 16.76 -12.53 C:8 14.31 -9.75 C:2 17.97 -10.45 C:9 15.56 -10.45 C:10 15.56 -11.85 1 16 1 2 16 1 3 22 2 4 17 1 5 18 1 6 14 1 6 16 2 7 8 1 7 9 2 8 10 2 9 11 1 10 19 1 11 19 2 12 17 1 12 18 2 13 20 2 13 22 1 14 21 1 15 22 1 15 23 1 17 21 2 18 24 1 19 20 1 20 24 1 21 23 1 23 24 2', '24 26 C 14.31 -5.53 C 16.76 -5.62 O 19.19 -9.75 O 11.91 -9.76 O 14.31 -13.93 C 15.56 -7.66 C 16.76 -16.75 C 17.97 -16.05 C 15.56 -16.05 C 17.97 -14.63 C 15.56 -14.63 C 13.11 -11.85 C 17.97 -11.85 C 14.31 -8.35 O 16.76 -9.75 C 15.56 -6.28 C 13.11 -10.45 C 14.31 -12.53 C 16.76 -13.93 C 16.76 -12.53 C 14.31 -9.75 C 17.97 -10.45 C 15.56 -10.45 C 15.56 -11.85 1 16 1 2 16 1 3 22 2 4 17 1 5 18 1 6 14 1 6 16 2 7 8 1 7 9 2 8 10 2 9 11 1 10 19 1 11 19 2 12 17 1 12 18 2 13 20 2 13 22 1 14 21 1 15 22 1 15 23 1 17 21 2 18 24 1 19 20 1 20 24 1 21 23 1 23 24 2', '24 26 C:18 14.31 -5.53 C:26 16.76 -5.62 O 19.19 -9.75 O 11.91 -9.76 O 14.31 -13.93 C:121 15.56 -7.66 C:130 16.76 -16.75 C:130 17.97 -16.05 C:130 15.56 -16.05 C:128 17.97 -14.63 C:128 15.56 -14.63 C:101 13.11 -11.85 C:112 17.97 -11.85 C:22 14.31 -8.35 O 16.76 -9.75 C:136 15.56 -6.28 C:159 13.11 -10.45 C:153 14.31 -12.53 C:137 16.76 -13.93 C:154 16.76 -12.53 C:108 14.31 -9.75 C:161 17.97 -10.45 C:153 15.56 -10.45 C:101 15.56 -11.85 1 16 1 2 16 1 3 22 2 4 17 1 5 18 1 6 14 1 6 16 2 7 8 1 7 9 2 8 10 2 9 11 1 10 19 1 11 19 2 12 17 1 12 18 2 13 20 2 13 22 1 14 21 1 15 22 1 15 23 1 17 21 2 18 24 1 19 20 1 20 24 1 21 23 1 23 24 2', 'C20H18O4', 322.212, 'C', 'np05_369_3', 1353, '', '', '1', 1, NULL, NULL),
(7421, 'Mesuol cyclo F (mammea A/AD cyclo F)', '', 'Flavonoids', 'Neoflavonoids', '', '[CH3:6003][CH:6002]([CH3:6004])[C:6001](=O)[c:6]4[c:5](O)[c:10]2[c:4]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[cH:3][c:2](=O)o[c:9]2[c:8]3[CH2:8001][C@H:8002]([C:8003]([CH3:8005])([CH3:8004])O)O[c:7]34', 'CC(C)C(=O)c4c(O)c2c(c1ccccc1)cc(=O)oc2c3C[C@H](C(C)(C)O)Oc34', '[CH3:19][CH:39]([CH3:19])[C:210](=O)[c:102]4[c:164](O)[c:102]2[c:156]([c:139]1[cH:127][cH:128][cH:128][cH:128][cH:127]1)[cH:112][c:160](=O)o[c:157]2[c:105]3[CH2:27][C@H:93]([C:72]([CH3:25])([CH3:26])O)O[c:165]34', '30 33 C:6003 10.71 -12.39 C:6004 11.92 -10.29 C:8005 13.87 -5.65 C:8004 11.77 -6.86 O 13.15 -13.79 O 20.42 -9.59 O 15.55 -13.79 O 12.47 -5.65 C:104 17.99 -16.59 C:105 16.78 -15.89 C:103 19.20 -15.89 C:106 16.78 -14.49 C:102 19.20 -14.49 C:3 19.20 -11.69 C:8001 15.26 -8.22 O 13.30 -9.35 O 17.99 -9.59 C:6001 13.14 -12.39 C:101 17.99 -13.79 C:5 15.55 -12.39 C:4 17.99 -12.39 C:7 14.35 -10.29 C:8 15.55 -9.59 C:6 14.35 -11.69 C:2 19.20 -10.29 C:9 16.78 -10.29 C:10 16.78 -11.69 C:6002 11.92 -11.69 C:8002 13.87 -8.07 C:8003 13.14 -6.86 1 28 1 2 28 1 3 30 1 4 30 1 5 18 2 6 25 2 7 20 1 8 30 1 9 10 2 9 11 1 10 12 1 11 13 2 12 19 2 13 19 1 14 21 2 14 25 1 15 23 1 15 29 1 16 22 1 16 29 1 17 25 1 17 26 1 18 24 1 18 28 1 19 21 1 20 24 2 20 27 1 21 27 1 22 23 2 22 24 1 23 26 1 26 27 2 29 30 -1', '30 33 C 10.71 -12.39 C 11.92 -10.29 C 13.87 -5.65 C 11.77 -6.86 O 13.15 -13.79 O 20.42 -9.59 O 15.55 -13.79 O 12.47 -5.65 C 17.99 -16.59 C 16.78 -15.89 C 19.20 -15.89 C 16.78 -14.49 C 19.20 -14.49 C 19.20 -11.69 C 15.26 -8.22 O 13.30 -9.35 O 17.99 -9.59 C 13.14 -12.39 C 17.99 -13.79 C 15.55 -12.39 C 17.99 -12.39 C 14.35 -10.29 C 15.55 -9.59 C 14.35 -11.69 C 19.20 -10.29 C 16.78 -10.29 C 16.78 -11.69 C 11.92 -11.69 C 13.87 -8.07 C 13.14 -6.86 1 28 1 2 28 1 3 30 1 4 30 1 5 18 2 6 25 2 7 20 1 8 30 1 9 10 2 9 11 1 10 12 1 11 13 2 12 19 2 13 19 1 14 21 2 14 25 1 15 23 1 15 29 1 16 22 1 16 29 1 17 25 1 17 26 1 18 24 1 18 28 1 19 21 1 20 24 2 20 27 1 21 27 1 22 23 2 22 24 1 23 26 1 26 27 2 29 30 -1', '30 33 C:19 10.71 -12.39 C:19 11.92 -10.29 C:25 13.87 -5.65 C:26 11.77 -6.86 O 13.15 -13.79 O 20.42 -9.59 O 15.55 -13.79 O 12.47 -5.65 C:128 17.99 -16.59 C:128 16.78 -15.89 C:128 19.20 -15.89 C:127 16.78 -14.49 C:127 19.20 -14.49 C:112 19.20 -11.69 C:27 15.26 -8.22 O 13.30 -9.35 O 17.99 -9.59 C:210 13.14 -12.39 C:139 17.99 -13.79 C:164 15.55 -12.39 C:156 17.99 -12.39 C:165 14.35 -10.29 C:105 15.55 -9.59 C:102 14.35 -11.69 C:160 19.20 -10.29 C:157 16.78 -10.29 C:102 16.78 -11.69 C:39 11.92 -11.69 C:93 13.87 -8.07 C:72 13.14 -6.86 1 28 1 2 28 1 3 30 1 4 30 1 5 18 2 6 25 2 7 20 1 8 30 1 9 10 2 9 11 1 10 12 1 11 13 2 12 19 2 13 19 1 14 21 2 14 25 1 15 23 1 15 29 1 16 22 1 16 29 1 17 25 1 17 26 1 18 24 1 18 28 1 19 21 1 20 24 2 20 27 1 21 27 1 22 23 2 22 24 1 23 26 1 26 27 2 29 30 -1', 'C24H24O6', 408.253, 'C', 'np05_369_17', 1353, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(7422, '5-O-Methylmammeisin', '', 'Flavonoids', 'Neoflavonoids', '', '[CH3:5001]O[c:5]2[c:6]([C:6001](=O)[CH2:6002][CH:6003]([CH3:6005])[CH3:6004])[c:7](O)[c:8]([CH2:8001][CH:8002]=[C:8003]([CH3:8005])[CH3:8004])[c:9]3o[c:2](=O)[cH:3][c:4]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[c:10]23', 'COc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c3oc(=O)cc(c1ccccc1)c23', '[CH3:64]O[c:160]2[c:113]([C:208](=O)[CH2:52][CH:26]([CH3:23])[CH3:23])[c:163](O)[c:114]([CH2:22][CH:121]=[C:133]([CH3:18])[CH3:26])[c:157]3o[c:159](=O)[cH:115][c:155]([c:138]1[cH:128][cH:127][cH:129][cH:127][cH:128]1)[c:106]23', '31 33 C:5001 14.96 -14.64 C:8005 16.17 -5.54 C:8004 18.61 -5.63 C:6005 10.11 -11.87 C:6004 11.32 -13.94 O 13.77 -13.94 O 21.04 -9.75 O 13.77 -9.76 C:8002 17.40 -7.66 C:104 18.61 -16.76 C:103 19.82 -16.06 C:105 17.40 -16.06 C:102 19.82 -14.64 C:106 17.40 -14.64 C:3 19.82 -11.87 C:8001 16.17 -8.35 C:6002 12.53 -11.87 O 16.17 -13.94 O 18.61 -9.75 C:8003 17.40 -6.28 C:6001 13.77 -12.54 C:101 18.61 -13.94 C:7 14.97 -10.45 C:4 18.61 -12.54 C:8 16.17 -9.75 C:5 16.17 -12.54 C:6 14.97 -11.87 C:2 19.82 -10.45 C:9 17.40 -10.45 C:10 17.40 -11.87 C:6003 11.32 -12.54 1 18 1 2 20 1 3 20 1 4 31 1 5 31 1 6 21 2 7 28 2 8 23 1 9 16 1 9 20 2 10 11 1 10 12 2 11 13 2 12 14 1 13 22 1 14 22 2 15 24 2 15 28 1 16 25 1 17 21 1 17 31 1 18 26 1 19 28 1 19 29 1 21 27 1 22 24 1 23 25 2 23 27 1 24 30 1 25 29 1 26 27 2 26 30 1 29 30 2', '31 33 C 14.96 -14.64 C 16.17 -5.54 C 18.61 -5.63 C 10.11 -11.87 C 11.32 -13.94 O 13.77 -13.94 O 21.04 -9.75 O 13.77 -9.76 C 17.40 -7.66 C 18.61 -16.76 C 19.82 -16.06 C 17.40 -16.06 C 19.82 -14.64 C 17.40 -14.64 C 19.82 -11.87 C 16.17 -8.35 C 12.53 -11.87 O 16.17 -13.94 O 18.61 -9.75 C 17.40 -6.28 C 13.77 -12.54 C 18.61 -13.94 C 14.97 -10.45 C 18.61 -12.54 C 16.17 -9.75 C 16.17 -12.54 C 14.97 -11.87 C 19.82 -10.45 C 17.40 -10.45 C 17.40 -11.87 C 11.32 -12.54 1 18 1 2 20 1 3 20 1 4 31 1 5 31 1 6 21 2 7 28 2 8 23 1 9 16 1 9 20 2 10 11 1 10 12 2 11 13 2 12 14 1 13 22 1 14 22 2 15 24 2 15 28 1 16 25 1 17 21 1 17 31 1 18 26 1 19 28 1 19 29 1 21 27 1 22 24 1 23 25 2 23 27 1 24 30 1 25 29 1 26 27 2 26 30 1 29 30 2', '31 33 C:64 14.96 -14.64 C:18 16.17 -5.54 C:26 18.61 -5.63 C:23 10.11 -11.87 C:23 11.32 -13.94 O 13.77 -13.94 O 21.04 -9.75 O 13.77 -9.76 C:121 17.40 -7.66 C:129 18.61 -16.76 C:127 19.82 -16.06 C:127 17.40 -16.06 C:128 19.82 -14.64 C:128 17.40 -14.64 C:115 19.82 -11.87 C:22 16.17 -8.35 C:52 12.53 -11.87 O 16.17 -13.94 O 18.61 -9.75 C:133 17.40 -6.28 C:208 13.77 -12.54 C:138 18.61 -13.94 C:163 14.97 -10.45 C:155 18.61 -12.54 C:114 16.17 -9.75 C:160 16.17 -12.54 C:113 14.97 -11.87 C:159 19.82 -10.45 C:157 17.40 -10.45 C:106 17.40 -11.87 C:26 11.32 -12.54 1 18 1 2 20 1 3 20 1 4 31 1 5 31 1 6 21 2 7 28 2 8 23 1 9 16 1 9 20 2 10 11 1 10 12 2 11 13 2 12 14 1 13 22 1 14 22 2 15 24 2 15 28 1 16 25 1 17 21 1 17 31 1 18 26 1 19 28 1 19 29 1 21 27 1 22 24 1 23 25 2 23 27 1 24 30 1 25 29 1 26 27 2 26 30 1 29 30 2', 'C26H28O5', 420.275, 'C', 'np05_369_4a', 1353, '', '', '1', 1, NULL, NULL),
(7423, 'Mammeisin diacetate', '', 'Flavonoids', 'Neoflavonoids', '', '[CH3:8004][C:8003]([CH3:8005])=[CH:8002][CH2:8001][c:8]2[c:7](O[C:7001]([CH3:7002])=O)[c:6]([C:6001](=O)[CH2:6002][CH:6003]([CH3:6004])[CH3:6005])[c:5](O[C:5001]([CH3:5002])=O)[c:10]3[c:4]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[cH:3][c:2](=O)o[c:9]23', 'CC(C)=CCc2c(OC(C)=O)c(C(=O)CC(C)C)c(OC(C)=O)c3c(c1ccccc1)cc(=O)oc23', '[CH3:26][C:134]([CH3:18])=[CH:120][CH2:24][c:127]2[c:159](O[C:169]([CH3:27])=O)[c:123]([C:200](=O)[CH2:53][CH:24]([CH3:23])[CH3:23])[c:153](O[C:169]([CH3:19])=O)[c:112]3[c:142]([c:137]1[cH:128][cH:128][cH:129][cH:128][cH:128]1)[cH:118][c:159](=O)o[c:148]23', '36 38 C:8004 18.61 -5.59 C:8005 16.17 -5.50 C:7002 12.50 -7.63 C:5002 15.32 -16.46 C:6004 11.30 -13.92 C:6005 10.09 -11.85 O 14.96 -7.63 O 14.19 -14.53 O 13.74 -13.92 O 21.04 -9.73 C:8002 17.40 -7.63 C:104 18.61 -16.76 C:105 17.40 -16.06 C:103 19.82 -16.06 C:106 17.40 -14.63 C:102 19.82 -14.63 C:3 19.82 -11.85 C:8001 16.17 -8.33 C:6002 12.50 -11.85 O 13.74 -9.74 O 16.17 -13.92 O 18.61 -9.73 C:8003 17.40 -6.24 C:7001 13.74 -8.33 C:5001 15.32 -15.05 C:6001 13.74 -12.51 C:101 18.61 -13.92 C:4 18.61 -12.51 C:7 14.96 -10.43 C:8 16.17 -9.73 C:5 16.17 -12.51 C:6 14.96 -11.85 C:2 19.82 -10.43 C:9 17.40 -10.43 C:10 17.40 -11.85 C:6003 11.30 -12.51 1 23 1 2 23 1 3 24 1 4 25 1 5 36 1 6 36 1 7 24 2 8 25 2 9 26 2 10 33 2 11 18 1 11 23 2 12 13 2 12 14 1 13 15 1 14 16 2 15 27 2 16 27 1 17 28 2 17 33 1 18 30 1 19 26 1 19 36 1 20 24 1 20 29 1 21 25 1 21 31 1 22 33 1 22 34 1 26 32 1 27 28 1 28 35 1 29 30 2 29 32 1 30 34 1 31 32 2 31 35 1 34 35 2', '36 38 C 18.61 -5.59 C 16.17 -5.50 C 12.50 -7.63 C 15.32 -16.46 C 11.30 -13.92 C 10.09 -11.85 O 14.96 -7.63 O 14.19 -14.53 O 13.74 -13.92 O 21.04 -9.73 C 17.40 -7.63 C 18.61 -16.76 C 17.40 -16.06 C 19.82 -16.06 C 17.40 -14.63 C 19.82 -14.63 C 19.82 -11.85 C 16.17 -8.33 C 12.50 -11.85 O 13.74 -9.74 O 16.17 -13.92 O 18.61 -9.73 C 17.40 -6.24 C 13.74 -8.33 C 15.32 -15.05 C 13.74 -12.51 C 18.61 -13.92 C 18.61 -12.51 C 14.96 -10.43 C 16.17 -9.73 C 16.17 -12.51 C 14.96 -11.85 C 19.82 -10.43 C 17.40 -10.43 C 17.40 -11.85 C 11.30 -12.51 1 23 1 2 23 1 3 24 1 4 25 1 5 36 1 6 36 1 7 24 2 8 25 2 9 26 2 10 33 2 11 18 1 11 23 2 12 13 2 12 14 1 13 15 1 14 16 2 15 27 2 16 27 1 17 28 2 17 33 1 18 30 1 19 26 1 19 36 1 20 24 1 20 29 1 21 25 1 21 31 1 22 33 1 22 34 1 26 32 1 27 28 1 28 35 1 29 30 2 29 32 1 30 34 1 31 32 2 31 35 1 34 35 2', '36 38 C:26 18.61 -5.59 C:18 16.17 -5.50 C:27 12.50 -7.63 C:19 15.32 -16.46 C:23 11.30 -13.92 C:23 10.09 -11.85 O 14.96 -7.63 O 14.19 -14.53 O 13.74 -13.92 O 21.04 -9.73 C:120 17.40 -7.63 C:129 18.61 -16.76 C:128 17.40 -16.06 C:128 19.82 -16.06 C:128 17.40 -14.63 C:128 19.82 -14.63 C:118 19.82 -11.85 C:24 16.17 -8.33 C:53 12.50 -11.85 O 13.74 -9.74 O 16.17 -13.92 O 18.61 -9.73 C:134 17.40 -6.24 C:169 13.74 -8.33 C:169 15.32 -15.05 C:200 13.74 -12.51 C:137 18.61 -13.92 C:142 18.61 -12.51 C:159 14.96 -10.43 C:127 16.17 -9.73 C:153 16.17 -12.51 C:123 14.96 -11.85 C:159 19.82 -10.43 C:148 17.40 -10.43 C:112 17.40 -11.85 C:24 11.30 -12.51 1 23 1 2 23 1 3 24 1 4 25 1 5 36 1 6 36 1 7 24 2 8 25 2 9 26 2 10 33 2 11 18 1 11 23 2 12 13 2 12 14 1 13 15 1 14 16 2 15 27 2 16 27 1 17 28 2 17 33 1 18 30 1 19 26 1 19 36 1 20 24 1 20 29 1 21 25 1 21 31 1 22 33 1 22 34 1 26 32 1 27 28 1 28 35 1 29 30 2 29 32 1 30 34 1 31 32 2 31 35 1 34 35 2', 'C29H30O7', 490.306, 'C', 'np05_369_4b', 1353, '', '', '1', 1, NULL, NULL),
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(7433, '', '', 'Flavonoids', 'Neoflavonoids', ' ', '[H][C@:10]2([CH:4]([CH:3]=[CH2:2])[c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[CH2:5][C@@H:6](O)[CH2:7][C@@H:8](O[CH3:8001])[C:9]2=O', '[H][C@]2(C(C=C)c1ccccc1)C[C@@H](O)C[C@@H](OC)C2=O', '[H][C@:52]2([CH:49]([CH:138]=[CH2:117])[c:143]1[cH:128][cH:128][cH:126][cH:128][cH:128]1)[CH2:33][C@@H:70](O)[CH2:42][C@@H:81](O[CH3:57])[C:207]2=O', '20 21 H 16.17 -11.78 C:2 18.63 -9.35 C:8001 13.72 -6.55 O 17.40 -8.65 O 12.47 -11.48 C:3 18.63 -10.77 C:104 17.40 -15.76 C:105 16.17 -15.04 C:103 18.63 -15.04 C:106 16.17 -13.62 C:102 18.63 -13.62 C:7 13.70 -9.35 C:5 14.93 -11.48 O 14.93 -7.25 C:9 16.17 -9.35 C:101 17.40 -12.89 C:6 13.70 -10.77 C:8 14.93 -8.65 C:4 17.40 -11.48 C:10 16.17 -10.77 20 1 -2 2 6 2 3 14 1 4 15 2 17 5 -1 6 19 1 7 8 2 7 9 1 8 10 1 9 11 2 10 16 2 11 16 1 12 17 1 12 18 1 13 17 1 13 20 1 18 14 -1 15 18 1 15 20 1 16 19 1 19 20 1', '20 21 H 16.17 -11.78 C 18.63 -9.35 C 13.72 -6.55 O 17.40 -8.65 O 12.47 -11.48 C 18.63 -10.77 C 17.40 -15.76 C 16.17 -15.04 C 18.63 -15.04 C 16.17 -13.62 C 18.63 -13.62 C 13.70 -9.35 C 14.93 -11.48 O 14.93 -7.25 C 16.17 -9.35 C 17.40 -12.89 C 13.70 -10.77 C 14.93 -8.65 C 17.40 -11.48 C 16.17 -10.77 20 1 -2 2 6 2 3 14 1 4 15 2 17 5 -1 6 19 1 7 8 2 7 9 1 8 10 1 9 11 2 10 16 2 11 16 1 12 17 1 12 18 1 13 17 1 13 20 1 18 14 -1 15 18 1 15 20 1 16 19 1 19 20 1', '20 21 H 16.17 -11.78 C:117 18.63 -9.35 C:57 13.72 -6.55 O 17.40 -8.65 O 12.47 -11.48 C:138 18.63 -10.77 C:126 17.40 -15.76 C:128 16.17 -15.04 C:128 18.63 -15.04 C:128 16.17 -13.62 C:128 18.63 -13.62 C:42 13.70 -9.35 C:33 14.93 -11.48 O 14.93 -7.25 C:207 16.17 -9.35 C:143 17.40 -12.89 C:70 13.70 -10.77 C:81 14.93 -8.65 C:49 17.40 -11.48 C:52 16.17 -10.77 20 1 -2 2 6 2 3 14 1 4 15 2 17 5 -1 6 19 1 7 8 2 7 9 1 8 10 1 9 11 2 10 16 2 11 16 1 12 17 1 12 18 1 13 17 1 13 20 1 18 14 -1 15 18 1 15 20 1 16 19 1 19 20 1', 'C16H20O3', 260.177, 'C', 'np05_858_4', 150, '', '', '1', 1, NULL, NULL),
(7434, '', '', 'Flavonoids', 'Neoflavonoids', ' ', '[H][C@:4]([CH:3]=[CH2:2])([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[C@:10]2([H])[CH2:5][C@@H:6](O)[C@@H:7](O[CH3:7001])[CH2:8][C@@H:9]2O', '[H][C@](C=C)(c1ccccc1)[C@]2([H])C[C@@H](O)[C@@H](OC)C[C@@H]2O', '[H][C@:53]([CH:141]=[CH2:118])([c:143]1[cH:129][cH:127][cH:126][cH:127][cH:129]1)[C@:38]2([H])[CH2:29][C@@H:66](O)[C@@H:77](O[CH3:56])[CH2:33][C@@H:67]2O', '21 22 H 18.02 -9.41 H 16.78 -10.74 C:2 19.27 -8.28 C:7001 11.85 -8.31 O 13.03 -10.44 O 18.02 -7.56 C:3 19.27 -9.72 C:104 18.02 -14.77 C:105 16.78 -14.05 C:103 19.27 -14.05 C:106 16.78 -12.61 C:102 19.27 -12.61 C:8 15.52 -7.56 C:5 15.52 -10.44 O 13.08 -7.57 C:101 18.02 -11.87 C:6 14.28 -9.72 C:9 16.78 -8.28 C:7 14.28 -8.28 C:4 18.02 -10.44 C:10 16.78 -9.72 20 1 -2 21 2 -1 3 7 2 4 15 1 17 5 -1 18 6 -2 7 20 1 8 9 2 8 10 1 9 11 1 10 12 2 11 16 2 12 16 1 13 18 1 13 19 1 14 17 1 14 21 1 19 15 -1 16 20 1 17 19 1 18 21 1 20 21 1', '21 22 H 18.02 -9.41 H 16.78 -10.74 C 19.27 -8.28 C 11.85 -8.31 O 13.03 -10.44 O 18.02 -7.56 C 19.27 -9.72 C 18.02 -14.77 C 16.78 -14.05 C 19.27 -14.05 C 16.78 -12.61 C 19.27 -12.61 C 15.52 -7.56 C 15.52 -10.44 O 13.08 -7.57 C 18.02 -11.87 C 14.28 -9.72 C 16.78 -8.28 C 14.28 -8.28 C 18.02 -10.44 C 16.78 -9.72 20 1 -2 21 2 -1 3 7 2 4 15 1 17 5 -1 18 6 -2 7 20 1 8 9 2 8 10 1 9 11 1 10 12 2 11 16 2 12 16 1 13 18 1 13 19 1 14 17 1 14 21 1 19 15 -1 16 20 1 17 19 1 18 21 1 20 21 1', '21 22 H 18.02 -9.41 H 16.78 -10.74 C:118 19.27 -8.28 C:56 11.85 -8.31 O 13.03 -10.44 O 18.02 -7.56 C:141 19.27 -9.72 C:126 18.02 -14.77 C:127 16.78 -14.05 C:127 19.27 -14.05 C:129 16.78 -12.61 C:129 19.27 -12.61 C:33 15.52 -7.56 C:29 15.52 -10.44 O 13.08 -7.57 C:143 18.02 -11.87 C:66 14.28 -9.72 C:67 16.78 -8.28 C:77 14.28 -8.28 C:53 18.02 -10.44 C:38 16.78 -9.72 20 1 -2 21 2 -1 3 7 2 4 15 1 17 5 -1 18 6 -2 7 20 1 8 9 2 8 10 1 9 11 1 10 12 2 11 16 2 12 16 1 13 18 1 13 19 1 14 17 1 14 21 1 19 15 -1 16 20 1 17 19 1 18 21 1 20 21 1', 'C16H22O3', 262.185, 'C', 'np05_858_5', 150, 'Error in several signals: 144.9 at C-2 changed for 117.9; other errors', 'Cambiados varios desplazamientos. Cambio en la dirección de numeración en el anillo', '1', 1, NULL, NULL),
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